data_nef_c30062_5j7j save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code PDB 5J7J stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_covalent_links.chain_code_1 _nef_covalent_links.sequence_code_1 _nef_covalent_links.residue_name_1 _nef_covalent_links.atom_name_1 _nef_covalent_links.chain_code_2 _nef_covalent_links.sequence_code_2 _nef_covalent_links.residue_name_2 _nef_covalent_links.atom_name_2 1 20 ASP OD1 3 1 CA CA 1 22 ASP OD1 3 1 CA CA 1 22 ASP OD2 3 1 CA CA 1 24 ASP OD1 3 1 CA CA 1 26 THR O 3 1 CA CA 1 31 GLU OE1 3 1 CA CA 1 31 GLU OE2 3 1 CA CA 1 56 ASP OD1 3 2 CA CA 1 58 ASP OD1 3 2 CA CA 1 58 ASP OD2 3 2 CA CA 1 60 ASN OD1 3 2 CA CA 1 62 THR O 3 2 CA CA 1 64 ASP OD2 3 2 CA CA 1 67 GLU OE1 3 2 CA CA 1 67 GLU OE2 3 2 CA CA 1 93 ASP OD1 3 3 CA CA 1 95 ASP OD1 3 3 CA CA 1 95 ASP OD2 3 3 CA CA 1 97 ASN OD1 3 3 CA CA 1 99 TYR O 3 3 CA CA 1 104 GLU OE1 3 3 CA CA 1 104 GLU OE2 3 3 CA CA 1 129 ASP OD1 3 4 CA CA 1 131 ASP OD1 3 4 CA CA 1 133 ASP OD2 3 4 CA CA 1 135 GLN O 3 4 CA CA 1 140 GLU OE1 3 4 CA CA 1 140 GLU OE2 3 4 CA CA 2 18 ASP C 2 19 TPO N stop_ loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 1 ALA start . . 2 A 2 ASP middle . . 3 A 3 GLN middle . . 4 A 4 LEU middle . . 5 A 5 THR middle . . 6 A 6 GLU middle . . 7 A 7 GLU middle . . 8 A 8 GLN middle . . 9 A 9 ILE middle . . 10 A 10 ALA middle . . 11 A 11 GLU middle . . 12 A 12 PHE middle . . 13 A 13 LYS middle . . 14 A 14 GLU middle . . 15 A 15 ALA middle . . 16 A 16 PHE middle . . 17 A 17 SER middle . . 18 A 18 LEU middle . . 19 A 19 PHE middle . . 20 A 20 ASP middle . . 21 A 21 LYS middle . . 22 A 22 ASP middle . . 23 A 23 GLY middle . false 24 A 24 ASP middle . . 25 A 25 GLY middle . false 26 A 26 THR middle . . 27 A 27 ILE middle . . 28 A 28 THR middle . . 29 A 29 THR middle . . 30 A 30 LYS middle . . 31 A 31 GLU middle . . 32 A 32 LEU middle . . 33 A 33 GLY middle . false 34 A 34 THR middle . . 35 A 35 VAL middle . . 36 A 36 MET middle . . 37 A 37 ARG middle . . 38 A 38 SER middle . . 39 A 39 LEU middle . . 40 A 40 GLY middle . false 41 A 41 GLN middle . . 42 A 42 ASN middle . . 43 A 43 PRO middle . false 44 A 44 THR middle . . 45 A 45 GLU middle . . 46 A 46 ALA middle . . 47 A 47 GLU middle . . 48 A 48 LEU middle . . 49 A 49 GLN middle . . 50 A 50 ASP middle . . 51 A 51 MET middle . . 52 A 52 ILE middle . . 53 A 53 ASN middle . . 54 A 54 GLU middle . . 55 A 55 VAL middle . . 56 A 56 ASP middle . . 57 A 57 ALA middle . . 58 A 58 ASP middle . . 59 A 59 GLY middle . false 60 A 60 ASN middle . . 61 A 61 GLY middle . false 62 A 62 THR middle . . 63 A 63 ILE middle . . 64 A 64 ASP middle . . 65 A 65 PHE middle . . 66 A 66 PRO middle . false 67 A 67 GLU middle . . 68 A 68 PHE middle . . 69 A 69 LEU middle . . 70 A 70 THR middle . . 71 A 71 MET middle . . 72 A 72 MET middle . . 73 A 73 ALA middle . . 74 A 74 ARG middle . . 75 A 75 LYS middle . . 76 A 76 MET middle . . 77 A 77 LYS middle . . 78 A 78 ASP middle . . 79 A 79 THR middle . . 80 A 80 ASP middle . . 81 A 81 SER middle . . 82 A 82 GLU middle . . 83 A 83 GLU middle . . 84 A 84 GLU middle . . 85 A 85 ILE middle . . 86 A 86 ARG middle . . 87 A 87 GLU middle . . 88 A 88 ALA middle . . 89 A 89 PHE middle . . 90 A 90 ARG middle . . 91 A 91 VAL middle . . 92 A 92 PHE middle . . 93 A 93 ASP middle . . 94 A 94 LYS middle . . 95 A 95 ASP middle . . 96 A 96 GLY middle . false 97 A 97 ASN middle . . 98 A 98 GLY middle . false 99 A 99 TYR middle . . 100 A 100 ILE middle . . 101 A 101 SER middle . . 102 A 102 ALA middle . . 103 A 103 ALA middle . . 104 A 104 GLU middle . . 105 A 105 LEU middle . . 106 A 106 ARG middle . . 107 A 107 HIS middle . . 108 A 108 VAL middle . . 109 A 109 MET middle . . 110 A 110 THR middle . . 111 A 111 ASN middle . . 112 A 112 LEU middle . . 113 A 113 GLY middle . false 114 A 114 GLU middle . . 115 A 115 LYS middle . . 116 A 116 LEU middle . . 117 A 117 THR middle . . 118 A 118 ASP middle . . 119 A 119 GLU middle . . 120 A 120 GLU middle . . 121 A 121 VAL middle . . 122 A 122 ASP middle . . 123 A 123 GLU middle . . 124 A 124 MET middle . . 125 A 125 ILE middle . . 126 A 126 ARG middle . . 127 A 127 GLU middle . . 128 A 128 ALA middle . . 129 A 129 ASP middle . . 130 A 130 ILE middle . . 131 A 131 ASP middle . . 132 A 132 GLY middle . false 133 A 133 ASP middle . . 134 A 134 GLY middle . false 135 A 135 GLN middle . . 136 A 136 VAL middle . . 137 A 137 ASN middle . . 138 A 138 TYR middle . . 139 A 139 GLU middle . . 140 A 140 GLU middle . . 141 A 141 PHE middle . . 142 A 142 VAL middle . . 143 A 143 GLN middle . . 144 A 144 MET middle . . 145 A 145 MET middle . . 146 A 146 THR middle . . 147 A 147 ALA middle . . 148 A 148 LYS end . . 149 B 1 MET start . . 150 B 2 ASP middle . . 151 B 3 CYS middle . . 152 B 4 LEU middle . . 153 B 5 CYS middle . . 154 B 6 ILE middle . . 155 B 7 VAL middle . . 156 B 8 THR middle . . 157 B 9 THR middle . . 158 B 10 LYS middle . . 159 B 11 LYS middle . . 160 B 12 TYR middle . . 161 B 13 ARG middle . . 162 B 14 TYR middle . . 163 B 15 GLN middle . . 164 B 16 ASP middle . . 165 B 17 GLU middle . . 166 B 18 ASP middle -OXT . 167 B 19 TPO end -H2 . 168 C 1 CA . . . 169 C 2 CA . . . 170 C 3 CA . . . 171 C 4 CA . . . stop_ save_ save_assigned_chemical_shifts_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chemical_shifts_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty A 2 ASP HA H 1 4.470 0.040 A 2 ASP HBx H 1 2.403 0.040 A 2 ASP HBy H 1 2.503 0.040 A 2 ASP C C 13 175.630 0.200 A 2 ASP CA C 13 54.745 0.200 A 2 ASP CB C 13 41.500 0.200 A 3 GLN H H 1 8.287 0.001 A 3 GLN HA H 1 4.225 0.040 A 3 GLN HBx H 1 1.872 0.040 A 3 GLN HBy H 1 1.920 0.040 A 3 GLN C C 13 175.599 0.200 A 3 GLN CA C 13 55.603 0.079 A 3 GLN CB C 13 29.852 0.020 A 3 GLN N N 15 120.104 0.023 A 4 LEU H H 1 8.229 0.001 A 4 LEU HA H 1 4.507 0.040 A 4 LEU HBx H 1 1.341 0.040 A 4 LEU HBy H 1 1.558 0.040 A 4 LEU C C 13 177.609 0.200 A 4 LEU CA C 13 54.514 0.010 A 4 LEU CB C 13 43.654 0.007 A 4 LEU N N 15 123.461 0.020 A 5 THR H H 1 8.655 0.001 A 5 THR HA H 1 4.312 0.040 A 5 THR HB H 1 4.622 0.040 A 5 THR C C 13 175.482 0.200 A 5 THR CA C 13 60.522 0.036 A 5 THR CB C 13 71.213 0.052 A 5 THR N N 15 113.490 0.013 A 6 GLU H H 1 8.989 0.001 A 6 GLU HA H 1 3.812 0.040 A 6 GLU HBy H 1 1.905 0.040 A 6 GLU HBx H 1 1.901 0.040 A 6 GLU C C 13 179.456 0.200 A 6 GLU CA C 13 60.180 0.010 A 6 GLU CB C 13 29.282 0.011 A 6 GLU N N 15 120.946 0.017 A 7 GLU H H 1 8.695 0.003 A 7 GLU HA H 1 3.898 0.040 A 7 GLU HBx H 1 1.842 0.040 A 7 GLU HBy H 1 1.842 0.040 A 7 GLU C C 13 179.053 0.200 A 7 GLU CA C 13 60.106 0.057 A 7 GLU CB C 13 29.160 0.012 A 7 GLU N N 15 119.900 0.063 A 8 GLN H H 1 7.687 0.002 A 8 GLN HA H 1 3.688 0.040 A 8 GLN HBx H 1 1.473 0.040 A 8 GLN HBy H 1 2.192 0.040 A 8 GLN C C 13 178.190 0.200 A 8 GLN CA C 13 58.632 0.036 A 8 GLN CB C 13 29.206 0.014 A 8 GLN N N 15 120.530 0.018 A 9 ILE H H 1 8.345 0.001 A 9 ILE HA H 1 3.525 0.040 A 9 ILE HB H 1 1.825 0.040 A 9 ILE HD1% H 1 0.874 0.040 A 9 ILE C C 13 177.782 0.200 A 9 ILE CA C 13 66.318 0.005 A 9 ILE CB C 13 37.740 0.015 A 9 ILE CD1 C 13 13.011 0.000 A 9 ILE N N 15 119.909 0.038 A 10 ALA H H 1 7.973 0.001 A 10 ALA HA H 1 3.962 0.040 A 10 ALA HB% H 1 1.364 0.040 A 10 ALA C C 13 181.052 0.200 A 10 ALA CA C 13 55.642 0.025 A 10 ALA CB C 13 17.953 0.004 A 10 ALA N N 15 121.730 0.014 A 11 GLU H H 1 7.778 0.002 A 11 GLU HA H 1 4.002 0.040 A 11 GLU HBx H 1 1.835 0.040 A 11 GLU HBy H 1 1.899 0.040 A 11 GLU C C 13 180.462 0.200 A 11 GLU CA C 13 59.391 0.036 A 11 GLU CB C 13 29.227 0.001 A 11 GLU N N 15 119.937 0.037 A 12 PHE H H 1 8.592 0.001 A 12 PHE HA H 1 4.868 0.040 A 12 PHE HBy H 1 3.315 0.040 A 12 PHE HBx H 1 3.298 0.040 A 12 PHE C C 13 178.733 0.200 A 12 PHE CA C 13 59.092 0.039 A 12 PHE CB C 13 37.716 0.008 A 12 PHE N N 15 120.486 0.023 A 13 LYS H H 1 9.152 0.001 A 13 LYS HA H 1 3.861 0.040 A 13 LYS HBy H 1 1.794 0.040 A 13 LYS HBx H 1 1.791 0.040 A 13 LYS C C 13 179.303 0.200 A 13 LYS CA C 13 60.145 0.055 A 13 LYS CB C 13 31.962 0.011 A 13 LYS N N 15 124.032 0.020 A 14 GLU H H 1 7.791 0.001 A 14 GLU HA H 1 3.992 0.040 A 14 GLU HBx H 1 2.071 0.040 A 14 GLU HBy H 1 2.073 0.040 A 14 GLU C C 13 179.566 0.200 A 14 GLU CA C 13 59.609 0.053 A 14 GLU CB C 13 29.194 0.007 A 14 GLU N N 15 120.847 0.051 A 15 ALA H H 1 7.938 0.002 A 15 ALA HA H 1 4.138 0.040 A 15 ALA HB% H 1 1.827 0.040 A 15 ALA C C 13 178.864 0.200 A 15 ALA CA C 13 55.372 0.002 A 15 ALA CB C 13 18.389 0.005 A 15 ALA N N 15 123.127 0.014 A 16 PHE H H 1 8.732 0.001 A 16 PHE HA H 1 3.121 0.040 A 16 PHE HBy H 1 2.747 0.040 A 16 PHE HBx H 1 2.739 0.040 A 16 PHE C C 13 177.570 0.200 A 16 PHE CA C 13 61.987 0.018 A 16 PHE CB C 13 39.728 0.012 A 16 PHE N N 15 119.462 0.027 A 17 SER H H 1 7.980 0.001 A 17 SER HA H 1 3.935 0.040 A 17 SER HBx H 1 3.867 0.040 A 17 SER HBy H 1 3.891 0.040 A 17 SER C C 13 174.700 0.200 A 17 SER CA C 13 61.519 0.003 A 17 SER CB C 13 63.424 0.021 A 17 SER N N 15 113.504 0.019 A 18 LEU H H 1 7.419 0.001 A 18 LEU HA H 1 3.816 0.040 A 18 LEU HBy H 1 1.520 0.040 A 18 LEU HBx H 1 1.514 0.040 A 18 LEU C C 13 177.686 0.200 A 18 LEU CA C 13 57.325 0.049 A 18 LEU CB C 13 41.376 0.036 A 18 LEU N N 15 121.464 0.023 A 19 PHE H H 1 7.148 0.004 A 19 PHE HA H 1 4.052 0.040 A 19 PHE HBx H 1 2.502 0.040 A 19 PHE HBy H 1 2.506 0.040 A 19 PHE C C 13 176.619 0.200 A 19 PHE CA C 13 59.180 0.059 A 19 PHE CB C 13 41.148 0.002 A 19 PHE N N 15 114.702 0.059 A 20 ASP H H 1 7.805 0.001 A 20 ASP HA H 1 4.414 0.040 A 20 ASP HBx H 1 1.349 0.040 A 20 ASP HBy H 1 2.195 0.040 A 20 ASP C C 13 177.174 0.200 A 20 ASP CA C 13 52.472 0.006 A 20 ASP CB C 13 39.191 0.007 A 20 ASP N N 15 117.789 0.023 A 21 LYS H H 1 7.670 0.001 A 21 LYS HA H 1 3.821 0.040 A 21 LYS HBx H 1 1.750 0.040 A 21 LYS HBy H 1 1.752 0.040 A 21 LYS C C 13 178.215 0.200 A 21 LYS CA C 13 58.448 0.022 A 21 LYS CB C 13 32.603 0.200 A 21 LYS N N 15 124.602 0.021 A 22 ASP H H 1 8.095 0.001 A 22 ASP HA H 1 4.442 0.040 A 22 ASP HBx H 1 2.460 0.040 A 22 ASP HBy H 1 2.904 0.040 A 22 ASP C C 13 177.719 0.200 A 22 ASP CA C 13 52.901 0.005 A 22 ASP CB C 13 39.570 0.006 A 22 ASP N N 15 114.579 0.007 A 23 GLY H H 1 7.672 0.001 A 23 GLY HAx H 1 3.709 0.040 A 23 GLY HAy H 1 3.724 0.040 A 23 GLY C C 13 175.174 0.200 A 23 GLY CA C 13 47.313 0.016 A 23 GLY N N 15 109.739 0.017 A 24 ASP H H 1 8.429 0.001 A 24 ASP HA H 1 4.358 0.040 A 24 ASP HBx H 1 2.307 0.040 A 24 ASP HBy H 1 2.889 0.040 A 24 ASP C C 13 177.455 0.200 A 24 ASP CA C 13 53.852 0.048 A 24 ASP CB C 13 40.490 0.013 A 24 ASP N N 15 121.306 0.021 A 25 GLY H H 1 10.566 0.003 A 25 GLY HAx H 1 3.556 0.040 A 25 GLY HAy H 1 4.220 0.040 A 25 GLY C C 13 173.757 0.200 A 25 GLY CA C 13 45.539 0.013 A 25 GLY N N 15 113.573 0.019 A 26 THR H H 1 8.172 0.001 A 26 THR HA H 1 5.203 0.040 A 26 THR HB H 1 3.701 0.040 A 26 THR C C 13 173.108 0.200 A 26 THR CA C 13 59.856 0.039 A 26 THR CB C 13 72.648 0.009 A 26 THR N N 15 113.115 0.006 A 27 ILE H H 1 9.810 0.001 A 27 ILE HA H 1 4.730 0.040 A 27 ILE HB H 1 1.601 0.040 A 27 ILE C C 13 176.084 0.200 A 27 ILE CA C 13 60.810 0.014 A 27 ILE CB C 13 39.772 0.090 A 27 ILE N N 15 127.561 0.032 A 28 THR H H 1 8.447 0.002 A 28 THR HA H 1 4.712 0.040 A 28 THR HB H 1 4.658 0.040 A 28 THR C C 13 176.721 0.200 A 28 THR CA C 13 59.629 0.009 A 28 THR CB C 13 72.560 0.037 A 28 THR N N 15 116.999 0.016 A 29 THR H H 1 9.167 0.001 A 29 THR HA H 1 3.648 0.040 A 29 THR HB H 1 4.067 0.040 A 29 THR C C 13 177.338 0.200 A 29 THR CA C 13 66.404 0.020 A 29 THR CB C 13 68.012 0.015 A 29 THR N N 15 113.087 0.014 A 30 LYS H H 1 7.620 0.002 A 30 LYS HA H 1 3.985 0.040 A 30 LYS HBx H 1 1.694 0.040 A 30 LYS HBy H 1 1.694 0.040 A 30 LYS C C 13 179.926 0.200 A 30 LYS CA C 13 59.225 0.024 A 30 LYS CB C 13 32.516 0.016 A 30 LYS N N 15 121.450 0.016 A 31 GLU H H 1 7.688 0.002 A 31 GLU HA H 1 3.877 0.040 A 31 GLU HBx H 1 2.259 0.040 A 31 GLU HBy H 1 2.538 0.040 A 31 GLU C C 13 179.218 0.200 A 31 GLU CA C 13 59.583 0.033 A 31 GLU CB C 13 29.720 0.002 A 31 GLU N N 15 122.322 0.026 A 32 LEU H H 1 8.643 0.002 A 32 LEU HA H 1 3.982 0.040 A 32 LEU HBx H 1 1.395 0.040 A 32 LEU HBy H 1 1.684 0.040 A 32 LEU C C 13 179.017 0.200 A 32 LEU CA C 13 58.378 0.023 A 32 LEU CB C 13 42.720 0.016 A 32 LEU N N 15 121.024 0.037 A 33 GLY H H 1 8.715 0.002 A 33 GLY HAx H 1 3.437 0.040 A 33 GLY HAy H 1 3.831 0.040 A 33 GLY C C 13 175.176 0.200 A 33 GLY CA C 13 48.424 0.009 A 33 GLY N N 15 106.200 0.038 A 34 THR H H 1 7.986 0.001 A 34 THR HA H 1 3.794 0.040 A 34 THR HB H 1 4.218 0.040 A 34 THR C C 13 177.093 0.200 A 34 THR CA C 13 67.058 0.077 A 34 THR CB C 13 68.718 0.052 A 34 THR N N 15 118.883 0.008 A 35 VAL H H 1 7.640 0.002 A 35 VAL HA H 1 3.432 0.040 A 35 VAL HB H 1 1.892 0.040 A 35 VAL HGx% H 1 0.538 0.040 A 35 VAL C C 13 179.011 0.200 A 35 VAL CA C 13 66.496 0.036 A 35 VAL CB C 13 31.501 0.031 A 35 VAL CGx C 13 20.558 0.200 A 35 VAL N N 15 122.760 0.045 A 36 MET H H 1 8.428 0.002 A 36 MET HA H 1 3.899 0.040 A 36 MET HE% H 1 2.001 0.040 A 36 MET CA C 13 59.435 0.042 A 36 MET CB C 13 31.579 0.200 A 36 MET CE C 13 17.432 0.200 A 36 MET N N 15 118.562 0.030 A 37 ARG H H 1 8.619 0.002 A 37 ARG HA H 1 4.639 0.040 A 37 ARG HBy H 1 1.815 0.040 A 37 ARG HBx H 1 1.813 0.040 A 37 ARG C C 13 181.381 0.200 A 37 ARG CA C 13 59.246 0.060 A 37 ARG CB C 13 30.025 0.087 A 37 ARG N N 15 119.519 0.024 A 38 SER H H 1 7.984 0.002 A 38 SER HA H 1 4.230 0.040 A 38 SER HBx H 1 3.882 0.040 A 38 SER HBy H 1 3.937 0.040 A 38 SER C C 13 174.945 0.200 A 38 SER CA C 13 61.640 0.200 A 38 SER CB C 13 62.791 0.200 A 38 SER N N 15 119.544 0.035 A 39 LEU H H 1 7.371 0.002 A 39 LEU HA H 1 4.273 0.040 A 39 LEU HBy H 1 1.754 0.040 A 39 LEU HBx H 1 1.753 0.040 A 39 LEU C C 13 177.231 0.200 A 39 LEU CA C 13 54.582 0.022 A 39 LEU CB C 13 41.937 0.047 A 39 LEU N N 15 120.778 0.028 A 40 GLY H H 1 7.861 0.002 A 40 GLY HAx H 1 3.644 0.040 A 40 GLY HAy H 1 4.102 0.040 A 40 GLY C C 13 174.375 0.200 A 40 GLY CA C 13 45.625 0.005 A 40 GLY N N 15 107.190 0.019 A 41 GLN H H 1 7.826 0.001 A 41 GLN HA H 1 4.314 0.040 A 41 GLN HBx H 1 1.964 0.040 A 41 GLN HBy H 1 2.007 0.040 A 41 GLN C C 13 174.189 0.200 A 41 GLN CA C 13 54.408 0.013 A 41 GLN CB C 13 30.543 0.200 A 41 GLN N N 15 118.805 0.014 A 42 ASN H H 1 8.668 0.009 A 42 ASN CA C 13 51.222 0.200 A 42 ASN CB C 13 39.298 0.200 A 42 ASN N N 15 116.924 0.027 A 43 PRO HA H 1 4.608 0.040 A 43 PRO HBx H 1 1.812 0.040 A 43 PRO HBy H 1 2.052 0.040 A 43 PRO C C 13 177.713 0.200 A 43 PRO CA C 13 62.490 0.200 A 43 PRO CB C 13 32.064 0.200 A 44 THR H H 1 8.721 0.002 A 44 THR HA H 1 4.301 0.040 A 44 THR HB H 1 4.564 0.040 A 44 THR C C 13 175.212 0.200 A 44 THR CA C 13 60.556 0.031 A 44 THR CB C 13 71.215 0.049 A 44 THR N N 15 113.293 0.027 A 45 GLU H H 1 8.773 0.001 A 45 GLU HA H 1 3.846 0.040 A 45 GLU HBy H 1 1.905 0.040 A 45 GLU HBx H 1 1.902 0.040 A 45 GLU C C 13 178.942 0.200 A 45 GLU CA C 13 60.153 0.006 A 45 GLU CB C 13 29.078 0.006 A 45 GLU N N 15 121.225 0.018 A 46 ALA H H 1 8.212 0.001 A 46 ALA HA H 1 3.949 0.040 A 46 ALA HB% H 1 1.255 0.040 A 46 ALA C C 13 180.159 0.200 A 46 ALA CA C 13 55.148 0.014 A 46 ALA CB C 13 18.264 0.028 A 46 ALA N N 15 121.189 0.026 A 47 GLU H H 1 7.666 0.001 A 47 GLU HA H 1 3.874 0.040 A 47 GLU HBx H 1 1.776 0.040 A 47 GLU HBy H 1 2.015 0.040 A 47 GLU C C 13 180.011 0.200 A 47 GLU CA C 13 59.119 0.200 A 47 GLU CB C 13 29.843 0.023 A 47 GLU N N 15 119.244 0.008 A 48 LEU H H 1 8.087 0.003 A 48 LEU HA H 1 3.924 0.040 A 48 LEU HBx H 1 1.101 0.040 A 48 LEU HBy H 1 1.921 0.040 A 48 LEU C C 13 178.600 0.200 A 48 LEU CA C 13 57.948 0.200 A 48 LEU CB C 13 42.489 0.007 A 48 LEU N N 15 120.502 0.042 A 49 GLN H H 1 8.213 0.001 A 49 GLN HA H 1 3.666 0.040 A 49 GLN HBy H 1 2.012 0.040 A 49 GLN HBx H 1 2.011 0.040 A 49 GLN C C 13 178.479 0.200 A 49 GLN CA C 13 58.569 0.200 A 49 GLN CB C 13 28.188 0.006 A 49 GLN N N 15 118.883 0.015 A 50 ASP H H 1 8.086 0.001 A 50 ASP HA H 1 4.269 0.040 A 50 ASP HBx H 1 2.524 0.040 A 50 ASP HBy H 1 2.662 0.040 A 50 ASP C C 13 178.736 0.200 A 50 ASP CA C 13 57.618 0.200 A 50 ASP CB C 13 40.422 0.005 A 50 ASP N N 15 120.553 0.015 A 51 MET H H 1 7.835 0.001 A 51 MET HA H 1 3.879 0.040 A 51 MET HBx H 1 1.843 0.040 A 51 MET HBy H 1 2.124 0.040 A 51 MET HE% H 1 2.065 0.040 A 51 MET C C 13 178.793 0.200 A 51 MET CA C 13 59.524 0.200 A 51 MET CB C 13 33.569 0.200 A 51 MET CE C 13 17.437 0.200 A 51 MET N N 15 119.772 0.019 A 52 ILE H H 1 7.706 0.002 A 52 ILE HA H 1 3.377 0.040 A 52 ILE HB H 1 1.835 0.040 A 52 ILE HD1% H 1 0.736 0.040 A 52 ILE C C 13 177.974 0.200 A 52 ILE CA C 13 64.525 0.037 A 52 ILE CB C 13 37.104 0.044 A 52 ILE CD1 C 13 12.443 0.200 A 52 ILE N N 15 118.478 0.012 A 53 ASN H H 1 8.584 0.001 A 53 ASN HA H 1 4.239 0.040 A 53 ASN HBx H 1 2.756 0.040 A 53 ASN HBy H 1 2.809 0.040 A 53 ASN C C 13 177.201 0.200 A 53 ASN CA C 13 55.909 0.055 A 53 ASN CB C 13 38.133 0.011 A 53 ASN N N 15 118.437 0.007 A 54 GLU H H 1 7.504 0.002 A 54 GLU HA H 1 3.883 0.040 A 54 GLU HBx H 1 1.953 0.040 A 54 GLU HBy H 1 1.971 0.040 A 54 GLU C C 13 177.399 0.200 A 54 GLU CA C 13 58.968 0.013 A 54 GLU CB C 13 30.420 0.009 A 54 GLU N N 15 116.896 0.016 A 55 VAL H H 1 7.213 0.002 A 55 VAL HA H 1 4.222 0.040 A 55 VAL HB H 1 2.118 0.040 A 55 VAL C C 13 175.670 0.200 A 55 VAL CA C 13 60.927 0.066 A 55 VAL CB C 13 32.738 0.200 A 55 VAL N N 15 110.526 0.055 A 56 ASP H H 1 7.704 0.001 A 56 ASP HA H 1 4.433 0.040 A 56 ASP HBx H 1 2.370 0.040 A 56 ASP HBy H 1 2.591 0.003 A 56 ASP C C 13 176.056 0.200 A 56 ASP CA C 13 53.964 0.040 A 56 ASP CB C 13 40.523 0.005 A 56 ASP N N 15 121.842 0.013 A 57 ALA H H 1 8.346 0.009 A 57 ALA HA H 1 4.076 0.040 A 57 ALA HB% H 1 1.373 0.040 A 57 ALA C C 13 178.707 0.200 A 57 ALA CA C 13 54.292 0.142 A 57 ALA CB C 13 19.688 0.035 A 57 ALA N N 15 132.101 0.038 A 58 ASP H H 1 8.209 0.003 A 58 ASP HA H 1 4.439 0.040 A 58 ASP HBx H 1 2.497 0.040 A 58 ASP HBy H 1 2.902 0.040 A 58 ASP C C 13 177.885 0.200 A 58 ASP CA C 13 53.016 0.077 A 58 ASP CB C 13 39.847 0.115 A 58 ASP N N 15 114.529 0.024 A 59 GLY H H 1 7.581 0.001 A 59 GLY HAx H 1 3.703 0.040 A 59 GLY HAy H 1 3.792 0.040 A 59 GLY C C 13 175.002 0.200 A 59 GLY CA C 13 47.323 0.035 A 59 GLY N N 15 108.988 0.025 A 60 ASN H H 1 8.130 0.002 A 60 ASN HA H 1 4.488 0.040 A 60 ASN HBx H 1 2.508 0.040 A 60 ASN HBy H 1 3.156 0.040 A 60 ASN C C 13 176.858 0.200 A 60 ASN CA C 13 52.804 0.020 A 60 ASN CB C 13 37.674 0.004 A 60 ASN N N 15 119.055 0.029 A 61 GLY H H 1 10.535 0.003 A 61 GLY HAy H 1 4.073 0.040 A 61 GLY HAx H 1 3.338 0.040 A 61 GLY C C 13 173.297 0.200 A 61 GLY CA C 13 45.731 0.045 A 61 GLY N N 15 113.755 0.023 A 62 THR H H 1 7.675 0.001 A 62 THR HA H 1 4.629 0.040 A 62 THR HB H 1 3.860 0.040 A 62 THR C C 13 173.338 0.200 A 62 THR CA C 13 59.598 0.005 A 62 THR CB C 13 72.124 0.025 A 62 THR N N 15 109.237 0.005 A 63 ILE H H 1 8.804 0.003 A 63 ILE HA H 1 4.980 0.040 A 63 ILE HB H 1 1.898 0.040 A 63 ILE HD1% H 1 0.828 0.040 A 63 ILE CA C 13 59.992 0.159 A 63 ILE CB C 13 39.852 0.060 A 63 ILE CD1 C 13 13.588 0.200 A 63 ILE N N 15 124.158 0.022 A 64 ASP H H 1 8.942 0.001 A 64 ASP HA H 1 5.272 0.040 A 64 ASP HBx H 1 2.692 0.040 A 64 ASP HBy H 1 2.936 0.040 A 64 ASP C C 13 175.928 0.393 A 64 ASP CA C 13 52.285 0.030 A 64 ASP CB C 13 42.354 0.028 A 64 ASP N N 15 128.989 0.011 A 65 PHE H H 1 8.944 0.001 A 65 PHE CA C 13 63.365 0.200 A 65 PHE CB C 13 36.044 0.200 A 65 PHE N N 15 119.440 0.009 A 66 PRO HA H 1 3.741 0.040 A 66 PRO C C 13 180.012 0.200 A 66 PRO CA C 13 66.828 0.200 A 66 PRO CB C 13 30.834 0.200 A 67 GLU H H 1 8.040 0.002 A 67 GLU HA H 1 3.933 0.040 A 67 GLU HBx H 1 1.903 0.040 A 67 GLU HBy H 1 1.959 0.040 A 67 GLU C C 13 179.064 0.200 A 67 GLU CA C 13 58.968 0.006 A 67 GLU CB C 13 29.560 0.072 A 67 GLU N N 15 118.178 0.072 A 68 PHE H H 1 8.755 0.002 A 68 PHE CA C 13 61.379 0.027 A 68 PHE CB C 13 40.349 0.044 A 68 PHE N N 15 124.261 0.012 A 69 LEU H H 1 8.558 0.003 A 69 LEU HA H 1 3.251 0.040 A 69 LEU HBx H 1 1.054 0.040 A 69 LEU HBy H 1 1.329 0.040 A 69 LEU C C 13 179.073 0.200 A 69 LEU CA C 13 57.984 0.200 A 69 LEU CB C 13 41.091 0.200 A 69 LEU N N 15 119.600 0.040 A 70 THR H H 1 7.657 0.010 A 70 THR HA H 1 3.635 0.040 A 70 THR HB H 1 4.099 0.040 A 70 THR C C 13 176.168 0.200 A 70 THR CA C 13 66.660 0.038 A 70 THR CB C 13 68.627 0.106 A 70 THR N N 15 116.054 0.047 A 71 MET H H 1 7.646 0.002 A 71 MET HA H 1 3.687 0.040 A 71 MET HBy H 1 1.940 0.040 A 71 MET HBx H 1 1.937 0.040 A 71 MET HE% H 1 1.817 0.040 A 71 MET C C 13 177.945 0.200 A 71 MET CA C 13 58.986 0.011 A 71 MET CB C 13 32.658 0.016 A 71 MET CE C 13 17.502 0.200 A 71 MET N N 15 122.084 0.003 A 72 MET H H 1 7.999 0.002 A 72 MET HA H 1 3.792 0.040 A 72 MET HE% H 1 1.653 0.040 A 72 MET C C 13 178.340 0.200 A 72 MET CA C 13 56.139 0.065 A 72 MET CB C 13 30.929 0.026 A 72 MET CE C 13 17.636 0.200 A 72 MET N N 15 117.562 0.026 A 73 ALA H H 1 8.216 0.002 A 73 ALA HA H 1 3.916 0.040 A 73 ALA HB% H 1 1.265 0.040 A 73 ALA CA C 13 54.693 0.037 A 73 ALA CB C 13 18.209 0.006 A 73 ALA N N 15 122.036 0.019 A 74 ARG H H 1 7.577 0.001 A 74 ARG HA H 1 3.930 0.040 A 74 ARG C C 13 176.243 0.200 A 74 ARG CA C 13 58.462 0.012 A 74 ARG CB C 13 30.233 0.011 A 74 ARG N N 15 117.490 0.006 A 75 LYS H H 1 7.803 0.009 A 75 LYS HA H 1 4.068 0.040 A 75 LYS C C 13 177.975 0.200 A 75 LYS CA C 13 57.204 0.004 A 75 LYS CB C 13 32.026 0.025 A 75 LYS N N 15 119.360 0.021 A 76 MET H H 1 7.947 0.004 A 76 MET HA H 1 4.187 0.040 A 76 MET HBy H 1 1.998 0.040 A 76 MET HBx H 1 1.994 0.040 A 76 MET HE% H 1 2.122 0.040 A 76 MET CA C 13 57.056 0.200 A 76 MET CB C 13 33.269 0.200 A 76 MET CE C 13 17.161 0.200 A 76 MET N N 15 118.825 0.019 A 77 LYS H H 1 7.669 0.002 A 77 LYS CA C 13 56.205 0.200 A 77 LYS CB C 13 30.955 0.200 A 77 LYS N N 15 119.738 0.098 A 78 ASP HA H 1 4.548 0.040 A 78 ASP HBx H 1 2.578 0.040 A 78 ASP HBy H 1 2.626 0.040 A 78 ASP C C 13 176.505 0.200 A 78 ASP CA C 13 54.534 0.200 A 78 ASP CB C 13 41.423 0.200 A 79 THR H H 1 8.058 0.001 A 79 THR HA H 1 4.153 0.040 A 79 THR HB H 1 4.085 0.040 A 79 THR C C 13 174.416 0.200 A 79 THR CA C 13 62.341 0.015 A 79 THR CB C 13 69.770 0.003 A 79 THR N N 15 115.062 0.009 A 80 ASP H H 1 8.383 0.002 A 80 ASP HA H 1 4.574 0.040 A 80 ASP HBx H 1 2.506 0.040 A 80 ASP HBy H 1 2.572 0.040 A 80 ASP C C 13 176.398 0.200 A 80 ASP CA C 13 54.528 0.012 A 80 ASP CB C 13 41.475 0.007 A 80 ASP N N 15 123.831 0.018 A 81 SER H H 1 8.419 0.002 A 81 SER HA H 1 4.361 0.040 A 81 SER HB3 H 1 3.911 0.040 A 81 SER C C 13 175.290 0.200 A 81 SER CA C 13 58.921 0.200 A 81 SER CB C 13 64.201 0.200 A 81 SER N N 15 117.829 0.012 A 82 GLU H H 1 8.586 0.004 A 82 GLU HA H 1 3.964 0.040 A 82 GLU HBx H 1 1.947 0.040 A 82 GLU HBy H 1 1.949 0.040 A 82 GLU C C 13 177.978 0.200 A 82 GLU CA C 13 59.142 0.010 A 82 GLU CB C 13 29.618 0.014 A 82 GLU N N 15 123.489 0.085 A 83 GLU H H 1 8.382 0.002 A 83 GLU HA H 1 3.867 0.040 A 83 GLU HBy H 1 1.906 0.040 A 83 GLU HBx H 1 1.897 0.040 A 83 GLU C C 13 178.784 0.200 A 83 GLU CA C 13 59.708 0.089 A 83 GLU CB C 13 29.331 0.200 A 83 GLU N N 15 119.371 0.037 A 84 GLU H H 1 8.105 0.002 A 84 GLU HA H 1 4.005 0.040 A 84 GLU HBx H 1 1.934 0.040 A 84 GLU HBy H 1 2.000 0.040 A 84 GLU C C 13 179.258 0.200 A 84 GLU CA C 13 59.529 0.200 A 84 GLU CB C 13 29.438 0.045 A 84 GLU N N 15 119.329 0.046 A 85 ILE H H 1 8.016 0.001 A 85 ILE HA H 1 3.818 0.040 A 85 ILE HB H 1 1.990 0.040 A 85 ILE HD1% H 1 0.792 0.040 A 85 ILE C C 13 178.155 0.200 A 85 ILE CA C 13 64.824 0.003 A 85 ILE CB C 13 37.256 0.058 A 85 ILE CD1 C 13 13.103 0.200 A 85 ILE N N 15 121.912 0.034 A 86 ARG H H 1 8.464 0.002 A 86 ARG HA H 1 4.009 0.040 A 86 ARG HBx H 1 1.700 0.040 A 86 ARG HBy H 1 1.905 0.040 A 86 ARG C C 13 179.303 0.200 A 86 ARG CA C 13 60.136 0.031 A 86 ARG CB C 13 29.823 0.046 A 86 ARG N N 15 122.062 0.047 A 87 GLU H H 1 8.036 0.002 A 87 GLU HA H 1 3.997 0.040 A 87 GLU HBx H 1 1.970 0.040 A 87 GLU HBy H 1 1.983 0.040 A 87 GLU C C 13 178.756 0.200 A 87 GLU CA C 13 59.123 0.063 A 87 GLU CB C 13 29.305 0.031 A 87 GLU N N 15 119.335 0.044 A 88 ALA H H 1 8.056 0.001 A 88 ALA HA H 1 3.987 0.040 A 88 ALA HB% H 1 1.667 0.040 A 88 ALA C C 13 179.047 0.200 A 88 ALA CA C 13 55.368 0.005 A 88 ALA CB C 13 17.996 0.007 A 88 ALA N N 15 122.407 0.021 A 89 PHE H H 1 8.619 0.001 A 89 PHE HA H 1 2.970 0.040 A 89 PHE HBx H 1 2.854 0.040 A 89 PHE HBy H 1 2.872 0.040 A 89 PHE C C 13 176.617 0.200 A 89 PHE CA C 13 62.233 0.017 A 89 PHE CB C 13 39.216 0.030 A 89 PHE N N 15 119.504 0.024 A 90 ARG H H 1 7.688 0.002 A 90 ARG HA H 1 3.731 0.040 A 90 ARG HBx H 1 1.839 0.040 A 90 ARG HBy H 1 1.839 0.040 A 90 ARG C C 13 178.000 0.200 A 90 ARG CA C 13 58.890 0.023 A 90 ARG CB C 13 30.303 0.002 A 90 ARG N N 15 116.102 0.066 A 91 VAL H H 1 7.500 0.002 A 91 VAL HA H 1 3.356 0.040 A 91 VAL HB H 1 2.044 0.040 A 91 VAL C C 13 177.053 0.200 A 91 VAL CA C 13 65.703 0.058 A 91 VAL CB C 13 31.432 0.042 A 91 VAL N N 15 118.768 0.024 A 92 PHE H H 1 7.361 0.004 A 92 PHE HA H 1 4.054 0.040 A 92 PHE HBx H 1 2.482 0.040 A 92 PHE HBy H 1 2.484 0.040 A 92 PHE C C 13 176.971 0.200 A 92 PHE CA C 13 60.231 0.006 A 92 PHE CB C 13 40.701 0.017 A 92 PHE N N 15 116.428 0.024 A 93 ASP H H 1 7.864 0.002 A 93 ASP HA H 1 4.406 0.040 A 93 ASP HBx H 1 1.209 0.040 A 93 ASP HBy H 1 2.128 0.040 A 93 ASP C C 13 177.474 0.200 A 93 ASP CA C 13 52.361 0.021 A 93 ASP CB C 13 38.354 0.013 A 93 ASP N N 15 117.061 0.026 A 94 LYS H H 1 7.760 0.001 A 94 LYS HA H 1 3.777 0.040 A 94 LYS HBx H 1 1.699 0.040 A 94 LYS HBy H 1 1.700 0.040 A 94 LYS C C 13 178.270 0.200 A 94 LYS CA C 13 59.066 0.012 A 94 LYS CB C 13 32.689 0.019 A 94 LYS N N 15 126.583 0.011 A 95 ASP H H 1 8.202 0.001 A 95 ASP HA H 1 4.414 0.040 A 95 ASP HBx H 1 2.478 0.040 A 95 ASP HBy H 1 2.924 0.040 A 95 ASP C C 13 177.720 0.200 A 95 ASP CA C 13 53.052 0.200 A 95 ASP CB C 13 39.608 0.200 A 95 ASP N N 15 114.571 0.013 A 96 GLY H H 1 7.780 0.001 A 96 GLY HAy H 1 3.691 0.040 A 96 GLY HAx H 1 3.652 0.040 A 96 GLY C C 13 175.135 0.200 A 96 GLY CA C 13 47.257 0.011 A 96 GLY N N 15 109.748 0.013 A 97 ASN H H 1 8.338 0.002 A 97 ASN HA H 1 4.495 0.040 A 97 ASN HBx H 1 2.511 0.040 A 97 ASN HBy H 1 3.249 0.040 A 97 ASN C C 13 176.090 0.200 A 97 ASN CA C 13 52.822 0.005 A 97 ASN CB C 13 38.147 0.067 A 97 ASN N N 15 119.972 0.021 A 98 GLY H H 1 10.625 0.002 A 98 GLY HAy H 1 3.908 0.040 A 98 GLY HAx H 1 3.290 0.040 A 98 GLY C C 13 172.427 0.200 A 98 GLY CA C 13 45.129 0.011 A 98 GLY N N 15 113.446 0.030 A 99 TYR H H 1 7.617 0.001 A 99 TYR HA H 1 4.900 0.040 A 99 TYR HBy H 1 2.351 0.040 A 99 TYR HBx H 1 2.341 0.040 A 99 TYR C C 13 174.568 0.200 A 99 TYR CA C 13 56.168 0.006 A 99 TYR CB C 13 43.240 0.004 A 99 TYR N N 15 116.355 0.012 A 100 ILE H H 1 10.148 0.001 A 100 ILE HA H 1 4.635 0.040 A 100 ILE HB H 1 1.703 0.040 A 100 ILE HG2% H 1 0.963 0.040 A 100 ILE C C 13 175.524 0.200 A 100 ILE CA C 13 60.594 0.052 A 100 ILE CB C 13 38.817 0.032 A 100 ILE CG2 C 13 17.812 0.200 A 100 ILE N N 15 127.826 0.020 A 101 SER H H 1 8.986 0.001 A 101 SER HA H 1 4.706 0.040 A 101 SER HBx H 1 3.845 0.040 A 101 SER HBy H 1 4.295 0.040 A 101 SER C C 13 175.310 0.200 A 101 SER CA C 13 55.841 0.042 A 101 SER CB C 13 66.822 0.018 A 101 SER N N 15 124.273 0.012 A 102 ALA H H 1 9.200 0.002 A 102 ALA HA H 1 3.784 0.040 A 102 ALA HB% H 1 1.334 0.040 A 102 ALA C C 13 179.333 0.200 A 102 ALA CA C 13 56.042 0.067 A 102 ALA CB C 13 18.043 0.012 A 102 ALA N N 15 123.529 0.039 A 103 ALA H H 1 8.213 0.001 A 103 ALA HA H 1 3.896 0.040 A 103 ALA HB% H 1 1.279 0.040 A 103 ALA C C 13 181.402 0.200 A 103 ALA CA C 13 55.326 0.072 A 103 ALA CB C 13 18.432 0.056 A 103 ALA N N 15 118.833 0.008 A 104 GLU H H 1 7.860 0.001 A 104 GLU HA H 1 3.897 0.040 A 104 GLU HBx H 1 2.403 0.040 A 104 GLU HBy H 1 2.482 0.040 A 104 GLU C C 13 179.212 0.200 A 104 GLU CA C 13 59.541 0.007 A 104 GLU CB C 13 29.251 0.017 A 104 GLU N N 15 120.548 0.022 A 105 LEU H H 1 8.523 0.003 A 105 LEU HA H 1 4.008 0.040 A 105 LEU HBx H 1 1.416 0.040 A 105 LEU HBy H 1 1.757 0.040 A 105 LEU C C 13 178.568 0.200 A 105 LEU CA C 13 58.635 0.029 A 105 LEU CB C 13 42.205 0.005 A 105 LEU N N 15 121.397 0.021 A 106 ARG H H 1 8.651 0.003 A 106 ARG HA H 1 3.653 0.040 A 106 ARG HBx H 1 1.834 0.040 A 106 ARG HBy H 1 1.846 0.040 A 106 ARG C C 13 178.719 0.200 A 106 ARG CA C 13 60.009 0.200 A 106 ARG CB C 13 30.585 0.200 A 106 ARG N N 15 117.976 0.006 A 107 HIS H H 1 8.031 0.001 A 107 HIS HA H 1 4.134 0.040 A 107 HIS HBx H 1 3.162 0.040 A 107 HIS HBy H 1 3.164 0.040 A 107 HIS C C 13 177.673 0.200 A 107 HIS CA C 13 60.145 0.200 A 107 HIS CB C 13 30.918 0.200 A 107 HIS N N 15 120.022 0.025 A 108 VAL H H 1 7.911 0.002 A 108 VAL HA H 1 3.324 0.040 A 108 VAL HB H 1 1.834 0.040 A 108 VAL HGx% H 1 0.386 0.040 A 108 VAL C C 13 177.859 0.200 A 108 VAL CA C 13 66.576 0.047 A 108 VAL CB C 13 31.582 0.021 A 108 VAL CGx C 13 20.929 0.200 A 108 VAL N N 15 119.259 0.029 A 109 MET H H 1 8.223 0.002 A 109 MET HA H 1 4.130 0.040 A 109 MET HBx H 1 1.831 0.040 A 109 MET HBy H 1 1.841 0.040 A 109 MET HE% H 1 2.029 0.040 A 109 MET C C 13 178.893 0.200 A 109 MET CA C 13 57.950 0.007 A 109 MET CB C 13 31.340 0.025 A 109 MET CE C 13 17.824 0.200 A 109 MET N N 15 116.273 0.041 A 110 THR H H 1 8.258 0.003 A 110 THR HA H 1 4.046 0.040 A 110 THR HB H 1 4.064 0.040 A 110 THR C C 13 177.812 0.200 A 110 THR CA C 13 66.026 0.096 A 110 THR CB C 13 68.993 0.009 A 110 THR N N 15 115.089 0.034 A 111 ASN H H 1 7.769 0.004 A 111 ASN HA H 1 4.309 0.040 A 111 ASN HBx H 1 2.547 0.040 A 111 ASN HBy H 1 2.561 0.040 A 111 ASN C C 13 176.111 0.200 A 111 ASN CA C 13 55.886 0.069 A 111 ASN CB C 13 38.442 0.006 A 111 ASN N N 15 122.556 0.024 A 112 LEU H H 1 7.768 0.002 A 112 LEU HA H 1 4.144 0.040 A 112 LEU C C 13 176.787 0.200 A 112 LEU CA C 13 55.383 0.099 A 112 LEU CB C 13 42.191 0.008 A 112 LEU N N 15 119.249 0.028 A 113 GLY H H 1 7.695 0.007 A 113 GLY HAx H 1 3.542 0.040 A 113 GLY HAy H 1 4.071 0.040 A 113 GLY C C 13 174.409 0.200 A 113 GLY CA C 13 45.531 0.015 A 113 GLY N N 15 106.276 0.042 A 114 GLU H H 1 7.936 0.001 A 114 GLU HA H 1 4.266 0.040 A 114 GLU HBx H 1 1.564 0.040 A 114 GLU HBy H 1 1.807 0.040 A 114 GLU C C 13 175.595 0.200 A 114 GLU CA C 13 55.545 0.015 A 114 GLU CB C 13 30.451 0.002 A 114 GLU N N 15 121.187 0.021 A 115 LYS H H 1 8.539 0.001 A 115 LYS HA H 1 4.224 0.040 A 115 LYS HBx H 1 1.558 0.040 A 115 LYS HBy H 1 1.579 0.040 A 115 LYS C C 13 175.557 0.200 A 115 LYS CA C 13 55.707 0.072 A 115 LYS CB C 13 31.952 0.012 A 115 LYS N N 15 124.721 0.021 A 116 LEU H H 1 7.941 0.003 A 116 LEU HA H 1 4.629 0.040 A 116 LEU HB2 H 1 1.368 0.040 A 116 LEU C C 13 177.945 0.200 A 116 LEU CA C 13 54.180 0.033 A 116 LEU CB C 13 44.975 0.023 A 116 LEU N N 15 124.931 0.022 A 117 THR H H 1 9.123 0.001 A 117 THR HA H 1 4.331 0.040 A 117 THR HB H 1 4.581 0.040 A 117 THR C C 13 175.513 0.200 A 117 THR CA C 13 60.736 0.023 A 117 THR CB C 13 71.338 0.011 A 117 THR N N 15 115.052 0.022 A 118 ASP H H 1 8.839 0.001 A 118 ASP HA H 1 4.068 0.040 A 118 ASP HBx H 1 2.407 0.040 A 118 ASP HBy H 1 2.595 0.040 A 118 ASP C C 13 178.586 0.200 A 118 ASP CA C 13 58.115 0.019 A 118 ASP CB C 13 39.830 0.004 A 118 ASP N N 15 121.442 0.015 A 119 GLU H H 1 8.685 0.002 A 119 GLU HA H 1 3.942 0.040 A 119 GLU HBx H 1 1.857 0.040 A 119 GLU HBy H 1 1.864 0.040 A 119 GLU C C 13 179.193 0.200 A 119 GLU CA C 13 60.023 0.119 A 119 GLU CB C 13 29.148 0.021 A 119 GLU N N 15 119.485 0.027 A 120 GLU H H 1 7.722 0.001 A 120 GLU HA H 1 3.854 0.040 A 120 GLU HBy H 1 1.790 0.040 A 120 GLU HBx H 1 1.789 0.040 A 120 GLU C C 13 179.920 0.200 A 120 GLU CA C 13 59.448 0.071 A 120 GLU CB C 13 30.481 0.012 A 120 GLU N N 15 120.924 0.021 A 121 VAL H H 1 8.039 0.001 A 121 VAL HA H 1 3.467 0.040 A 121 VAL HB H 1 2.054 0.040 A 121 VAL C C 13 177.267 0.200 A 121 VAL CA C 13 66.942 0.043 A 121 VAL CB C 13 31.124 0.149 A 121 VAL N N 15 121.341 0.009 A 122 ASP H H 1 8.025 0.002 A 122 ASP HA H 1 4.189 0.040 A 122 ASP HBx H 1 2.465 0.040 A 122 ASP HBy H 1 2.622 0.040 A 122 ASP C C 13 179.221 0.200 A 122 ASP CA C 13 57.785 0.016 A 122 ASP CB C 13 40.557 0.008 A 122 ASP N N 15 120.220 0.037 A 123 GLU H H 1 7.963 0.001 A 123 GLU HA H 1 3.861 0.040 A 123 GLU HBx H 1 1.909 0.040 A 123 GLU HBy H 1 1.934 0.040 A 123 GLU C C 13 178.010 0.200 A 123 GLU CA C 13 59.276 0.031 A 123 GLU CB C 13 29.492 0.012 A 123 GLU N N 15 119.967 0.015 A 124 MET H H 1 7.810 0.004 A 124 MET HA H 1 3.882 0.040 A 124 MET HBx H 1 1.901 0.040 A 124 MET HBy H 1 2.120 0.040 A 124 MET HE% H 1 2.060 0.040 A 124 MET C C 13 179.253 0.200 A 124 MET CA C 13 59.579 0.038 A 124 MET CB C 13 33.412 0.073 A 124 MET CE C 13 17.171 0.200 A 124 MET N N 15 119.961 0.032 A 125 ILE H H 1 7.932 0.001 A 125 ILE HA H 1 3.354 0.040 A 125 ILE HB H 1 1.951 0.040 A 125 ILE HD1% H 1 0.743 0.040 A 125 ILE C C 13 177.162 0.200 A 125 ILE CA C 13 63.839 0.043 A 125 ILE CB C 13 36.441 0.025 A 125 ILE CD1 C 13 10.916 0.200 A 125 ILE N N 15 118.826 0.015 A 126 ARG H H 1 8.214 0.001 A 126 ARG HA H 1 3.861 0.040 A 126 ARG HBx H 1 1.759 0.040 A 126 ARG HBy H 1 1.773 0.040 A 126 ARG C C 13 179.313 0.200 A 126 ARG CA C 13 59.780 0.120 A 126 ARG CB C 13 30.227 0.009 A 126 ARG N N 15 118.975 0.043 A 127 GLU H H 1 7.907 0.001 A 127 GLU C C 13 177.229 0.200 A 127 GLU CA C 13 58.572 0.045 A 127 GLU CB C 13 29.757 0.030 A 127 GLU N N 15 116.509 0.005 A 128 ALA H H 1 7.313 0.001 A 128 ALA HA H 1 4.282 0.040 A 128 ALA HB% H 1 1.276 0.040 A 128 ALA C C 13 177.725 0.200 A 128 ALA CA C 13 52.093 0.002 A 128 ALA CB C 13 21.302 0.010 A 128 ALA N N 15 119.440 0.009 A 129 ASP H H 1 7.851 0.001 A 129 ASP HA H 1 4.355 0.040 A 129 ASP HBx H 1 2.339 0.040 A 129 ASP HBy H 1 2.713 0.040 A 129 ASP C C 13 176.093 0.200 A 129 ASP CA C 13 54.142 0.019 A 129 ASP CB C 13 40.467 0.001 A 129 ASP N N 15 118.120 0.022 A 130 ILE H H 1 8.382 0.001 A 130 ILE HA H 1 3.768 0.040 A 130 ILE HB H 1 1.874 0.040 A 130 ILE HD1% H 1 0.915 0.040 A 130 ILE C C 13 177.892 0.200 A 130 ILE CA C 13 63.448 0.025 A 130 ILE CB C 13 38.638 0.047 A 130 ILE CD1 C 13 12.404 0.200 A 130 ILE N N 15 128.215 0.021 A 131 ASP H H 1 8.306 0.001 A 131 ASP HA H 1 4.429 0.040 A 131 ASP HBx H 1 2.481 0.040 A 131 ASP HBy H 1 2.890 0.040 A 131 ASP C C 13 178.303 0.200 A 131 ASP CA C 13 53.900 0.043 A 131 ASP CB C 13 39.946 0.019 A 131 ASP N N 15 117.216 0.014 A 132 GLY H H 1 7.579 0.001 A 132 GLY HAx H 1 3.667 0.040 A 132 GLY HAy H 1 3.820 0.040 A 132 GLY C C 13 175.306 0.200 A 132 GLY CA C 13 47.536 0.102 A 132 GLY N N 15 109.020 0.016 A 133 ASP H H 1 8.344 0.002 A 133 ASP HA H 1 4.323 0.040 A 133 ASP HBx H 1 2.338 0.040 A 133 ASP HBy H 1 2.802 0.040 A 133 ASP C C 13 177.645 0.200 A 133 ASP CA C 13 53.718 0.065 A 133 ASP CB C 13 40.306 0.012 A 133 ASP N N 15 121.325 0.021 A 134 GLY H H 1 10.365 0.040 A 134 GLY HAx H 1 3.277 0.040 A 134 GLY HAy H 1 3.882 0.040 A 134 GLY C C 13 172.852 0.200 A 134 GLY CA C 13 45.879 0.022 A 134 GLY N N 15 113.515 0.013 A 135 GLN H H 1 7.963 0.001 A 135 GLN HA H 1 4.706 0.040 A 135 GLN HBx H 1 1.540 0.040 A 135 GLN HBy H 1 1.888 0.040 A 135 GLN C C 13 174.713 0.200 A 135 GLN CA C 13 53.261 0.014 A 135 GLN CB C 13 32.336 0.030 A 135 GLN N N 15 115.905 0.009 A 136 VAL H H 1 9.130 0.002 A 136 VAL HA H 1 5.046 0.040 A 136 VAL HB H 1 2.122 0.040 A 136 VAL C C 13 175.860 0.200 A 136 VAL CA C 13 61.796 0.014 A 136 VAL CB C 13 33.723 0.018 A 136 VAL N N 15 126.035 0.033 A 137 ASN H H 1 9.568 0.002 A 137 ASN HA H 1 5.081 0.040 A 137 ASN HBx H 1 3.112 0.040 A 137 ASN HBy H 1 3.132 0.040 A 137 ASN C C 13 174.933 0.200 A 137 ASN CA C 13 51.214 0.008 A 137 ASN CB C 13 38.281 0.013 A 137 ASN N N 15 129.609 0.025 A 138 TYR H H 1 8.416 0.001 A 138 TYR HA H 1 3.300 0.040 A 138 TYR HBx H 1 2.266 0.040 A 138 TYR HBy H 1 2.451 0.040 A 138 TYR C C 13 176.075 0.200 A 138 TYR CA C 13 62.894 0.038 A 138 TYR CB C 13 37.874 0.163 A 138 TYR N N 15 118.904 0.012 A 139 GLU H H 1 8.092 0.001 A 139 GLU HA H 1 3.501 0.040 A 139 GLU HBx H 1 1.870 0.040 A 139 GLU HBy H 1 1.953 0.040 A 139 GLU C C 13 180.597 0.200 A 139 GLU CA C 13 60.520 0.006 A 139 GLU CB C 13 29.062 0.059 A 139 GLU N N 15 118.923 0.034 A 140 GLU H H 1 8.736 0.001 A 140 GLU HA H 1 3.879 0.040 A 140 GLU HBx H 1 2.061 0.040 A 140 GLU HBy H 1 2.401 0.040 A 140 GLU C C 13 179.359 0.200 A 140 GLU CA C 13 58.544 0.049 A 140 GLU CB C 13 29.781 0.046 A 140 GLU N N 15 120.325 0.018 A 141 PHE H H 1 8.929 0.001 A 141 PHE HA H 1 3.852 0.040 A 141 PHE HBx H 1 3.027 0.040 A 141 PHE HBy H 1 3.243 0.040 A 141 PHE C C 13 176.781 0.200 A 141 PHE CA C 13 61.579 0.046 A 141 PHE CB C 13 39.892 0.008 A 141 PHE N N 15 125.220 0.011 A 142 VAL H H 1 8.516 0.002 A 142 VAL HA H 1 2.960 0.040 A 142 VAL HB H 1 1.756 0.040 A 142 VAL HGy% H 1 0.554 0.040 A 142 VAL C C 13 179.553 0.200 A 142 VAL CA C 13 67.066 0.065 A 142 VAL CB C 13 31.509 0.003 A 142 VAL CGy C 13 23.002 0.200 A 142 VAL N N 15 119.891 0.009 A 143 GLN H H 1 7.386 0.003 A 143 GLN HA H 1 3.740 0.040 A 143 GLN HBx H 1 1.965 0.040 A 143 GLN HBy H 1 1.973 0.040 A 143 GLN C C 13 177.861 0.200 A 143 GLN CA C 13 58.883 0.034 A 143 GLN CB C 13 28.128 0.005 A 143 GLN N N 15 118.582 0.016 A 144 MET H H 1 7.919 0.001 A 144 MET HA H 1 3.944 0.040 A 144 MET HBy H 1 1.925 0.040 A 144 MET HBx H 1 1.909 0.040 A 144 MET HE% H 1 1.714 0.040 A 144 MET C C 13 177.829 0.200 A 144 MET CA C 13 58.538 0.011 A 144 MET CB C 13 33.333 0.005 A 144 MET CE C 13 17.395 0.200 A 144 MET N N 15 119.973 0.034 A 145 MET H H 1 7.795 0.002 A 145 MET HA H 1 4.151 0.040 A 145 MET HBx H 1 1.535 0.040 A 145 MET HBy H 1 1.538 0.040 A 145 MET HE% H 1 1.881 0.040 A 145 MET C C 13 177.330 0.200 A 145 MET CA C 13 55.465 0.001 A 145 MET CB C 13 32.222 0.047 A 145 MET CE C 13 17.115 0.200 A 145 MET N N 15 115.041 0.015 A 146 THR H H 1 7.566 0.001 A 146 THR HA H 1 4.139 0.040 A 146 THR HB H 1 4.091 0.040 A 146 THR C C 13 174.210 0.200 A 146 THR CA C 13 62.487 0.002 A 146 THR CB C 13 70.350 0.011 A 146 THR N N 15 111.502 0.024 A 147 ALA H H 1 7.770 0.001 A 147 ALA HA H 1 4.162 0.040 A 147 ALA HB% H 1 1.258 0.040 A 147 ALA C C 13 176.613 0.200 A 147 ALA CA C 13 52.927 0.024 A 147 ALA CB C 13 19.142 0.022 A 147 ALA N N 15 127.153 0.010 A 148 LYS H H 1 7.731 0.001 A 148 LYS CA C 13 57.499 0.200 A 148 LYS CB C 13 33.741 0.200 A 148 LYS N N 15 126.158 0.007 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type square-well-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 B 3 CYS HA B 6 ILE HB 1.0 0.0 2.5 2 2 B 4 LEU HA B 7 VAL HB 1.0 0.0 2.5 3 3 B 5 CYS HA B 8 THR HB 1.0 0.0 2.5 4 4 B 6 ILE HA B 9 THR HB 1.0 0.0 2.5 5 5 B 7 VAL HA B 10 LYS HBx 1.0 0.0 2.5 6 5 B 7 VAL HA B 10 LYS HBy 1.0 0.0 2.5 7 6 B 8 THR HA B 11 LYS HBx 1.0 0.0 2.5 8 6 B 8 THR HA B 11 LYS HBy 1.0 0.0 2.5 9 7 B 9 THR HA B 12 TYR HBx 1.0 0.0 2.5 10 7 B 9 THR HA B 12 TYR HBy 1.0 0.0 2.5 11 8 B 10 LYS HA B 13 ARG HBx 1.0 0.0 2.5 12 8 B 10 LYS HA B 13 ARG HBy 1.0 0.0 2.5 13 9 A 126 ARG NHy B 17 GLU OE2 1.0 0.0 2.0 14 9 A 126 ARG NHx B 17 GLU OE2 1.0 0.0 2.0 15 9 B 17 GLU OE1 A 126 ARG NHy 1.0 0.0 2.0 16 9 A 126 ARG NHx B 17 GLU OE1 1.0 0.0 2.0 17 10 A 147 ALA O B 15 GLN HE2y 1.0 0.0 2.0 18 10 B 15 GLN HE2x A 147 ALA O 1.0 0.0 2.0 19 11 A 124 MET CG B 12 TYR HH 1.0 0.0 2.0 20 12 A 124 MET CE B 12 TYR CEx 1.0 0.0 2.0 21 13 A 124 MET CE B 12 TYR CDx 1.0 0.0 2.0 22 14 B 12 TYR OH A 136 VAL HG11 1.0 0.0 2.0 23 14 A 136 VAL HG21 B 12 TYR OH 1.0 0.0 2.0 24 15 A 141 PHE CEy B 12 TYR CDy 1.0 0.0 2.0 25 16 B 12 TYR CDy A 141 PHE CDy 1.0 0.0 2.0 26 17 A 141 PHE CDy B 12 TYR CEy 1.0 0.0 2.0 27 18 A 141 PHE CEy B 12 TYR CEy 1.0 0.0 2.0 28 19 B 12 TYR CEy A 144 MET CE 1.0 0.0 2.0 29 20 B 12 TYR CDy A 144 MET CE 1.0 0.0 2.0 30 21 A 55 VAL HG21 B 3 CYS HG 1.0 0.0 2.0 31 22 B 3 CYS HG A 63 ILE HD1% 1.0 0.0 2.0 32 23 B 3 CYS HG A 63 ILE HG21 1.0 0.0 2.0 33 24 B 3 CYS HG A 63 ILE HG1x 1.0 0.0 2.0 34 24 B 3 CYS HG A 63 ILE HG1y 1.0 0.0 2.0 35 25 B 3 CYS HG A 63 ILE HB 1.0 0.0 2.0 stop_ save_