data_30162 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Ebola virus envelope protein MPER/TM domain and its interaction with the fusion loop explains their fusion activity ; _BMRB_accession_number 30162 _BMRB_flat_file_name bmr30162.str _Entry_type original _Submission_date 2016-08-28 _Accession_date 2016-08-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee J. . . 2 Nyenhuis D. A. . 3 Nelson E. A. . 4 Cafiso D. S. . 5 White J. M. . 6 Tamm L. K. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 232 "13C chemical shifts" 187 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-16 update BMRB 'update entry citation' 2017-08-22 original author 'original release' stop_ _Original_release_date 2016-12-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the Ebola virus envelope protein MPER/TM domain and its interaction with the fusion loop explains their fusion activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28874543 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee J. . . 2 Nyenhuis D. A. . 3 Nelson E. A. . 4 Cafiso D. S. . 5 White J. M. . 6 Tamm L. K. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 114 _Journal_issue 38 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first E7987 _Page_last E7996 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Envelope glycoprotein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 5134.819 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 47 _Mol_residue_sequence ; GSDKTLPDQGDNDNWWTGWR QWIPAGIGVTGVVIAVIALF AIAKFVF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 630 GLY 2 631 SER 3 632 ASP 4 633 LYS 5 634 THR 6 635 LEU 7 636 PRO 8 637 ASP 9 638 GLN 10 639 GLY 11 640 ASP 12 641 ASN 13 642 ASP 14 643 ASN 15 644 TRP 16 645 TRP 17 646 THR 18 647 GLY 19 648 TRP 20 649 ARG 21 650 GLN 22 651 TRP 23 652 ILE 24 653 PRO 25 654 ALA 26 655 GLY 27 656 ILE 28 657 GLY 29 658 VAL 30 659 THR 31 660 GLY 32 661 VAL 33 662 VAL 34 663 ILE 35 664 ALA 36 665 VAL 37 666 ILE 38 667 ALA 39 668 LEU 40 669 PHE 41 670 ALA 42 671 ILE 43 672 ALA 44 673 LYS 45 674 PHE 46 675 VAL 47 676 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $entity_1 ZEBOV 128951 Viruses . Ebolavirus ZEBOV Kikwit-95 GP stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '500 uM [U-99% 15N] EBOV_MPER/TM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-99% 15N]' Pi 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details '500 uM [U-99% 13C; U-99% 15N] EBOV_MPER/TM, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 500 uM '[U-99% 13C; U-99% 15N]' Pi 30 mM 'natural abundance' NaCl 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_5 _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_7 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CA)CO' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aromatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_CBCANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCANH' _Sample_label $sample_2 save_ save_HCCCONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name HCCCONH _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 125 . mM pH 5.5 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCO' '3D HN(CO)CA' '3D HN(CA)CO' '3D 1H-13C NOESY aromatic' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D CBCANH' HCCCONH '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 630 1 GLY H H 8.299 0.023 1 2 630 1 GLY HA2 H 3.770 0.023 1 3 630 1 GLY HA3 H 3.770 0.023 1 4 630 1 GLY CA C 44.025 0.160 1 5 630 1 GLY N N 109.635 0.109 1 6 631 2 SER H H 8.576 0.023 1 7 631 2 SER HA H 3.708 0.023 1 8 631 2 SER C C 174.026 0.125 1 9 631 2 SER CA C 58.187 0.160 1 10 631 2 SER CB C 63.805 0.138 1 11 631 2 SER N N 115.897 0.109 1 12 632 3 ASP H H 8.363 0.023 1 13 632 3 ASP HA H 4.444 0.023 1 14 632 3 ASP HB2 H 2.505 0.023 1 15 632 3 ASP HB3 H 2.505 0.023 1 16 632 3 ASP C C 176.080 0.125 1 17 632 3 ASP CA C 53.768 0.160 1 18 632 3 ASP CB C 40.370 0.138 1 19 632 3 ASP N N 122.257 0.109 1 20 633 4 LYS H H 8.163 0.023 1 21 633 4 LYS HA H 4.223 0.023 1 22 633 4 LYS HB2 H 1.593 0.023 1 23 633 4 LYS HB3 H 1.686 0.023 1 24 633 4 LYS HG2 H 1.282 0.023 1 25 633 4 LYS HG3 H 1.282 0.023 1 26 633 4 LYS HD2 H 1.527 0.023 1 27 633 4 LYS HD3 H 1.527 0.023 1 28 633 4 LYS HE2 H 2.840 0.023 1 29 633 4 LYS HE3 H 2.840 0.023 1 30 633 4 LYS C C 176.479 0.125 1 31 633 4 LYS CA C 56.040 0.160 1 32 633 4 LYS CB C 32.793 0.138 1 33 633 4 LYS CG C 24.500 . 1 34 633 4 LYS CD C 28.889 . 1 35 633 4 LYS CE C 41.917 . 1 36 633 4 LYS N N 121.504 0.109 1 37 634 5 THR H H 8.102 0.023 1 38 634 5 THR HA H 4.103 0.023 1 39 634 5 THR HB H 4.026 0.023 1 40 634 5 THR HG2 H 1.037 0.023 1 41 634 5 THR C C 174.163 0.125 1 42 634 5 THR CA C 62.098 0.160 1 43 634 5 THR CB C 69.689 0.138 1 44 634 5 THR CG2 C 21.720 . 1 45 634 5 THR N N 115.462 0.109 1 46 635 6 LEU H H 8.023 0.023 1 47 635 6 LEU HA H 4.502 0.023 1 48 635 6 LEU HB2 H 1.445 0.023 1 49 635 6 LEU HB3 H 1.481 0.023 1 50 635 6 LEU HD1 H 0.786 0.023 1 51 635 6 LEU HD2 H 0.750 0.023 1 52 635 6 LEU C C 175.089 0.125 1 53 635 6 LEU CA C 52.878 0.160 1 54 635 6 LEU CB C 41.741 0.138 1 55 635 6 LEU N N 125.558 0.109 1 56 636 7 PRO HA H 4.256 0.023 1 57 636 7 PRO HB2 H 2.127 0.023 1 58 636 7 PRO HB3 H 2.127 0.023 1 59 636 7 PRO HG2 H 1.750 0.023 1 60 636 7 PRO HG3 H 1.850 0.023 1 61 636 7 PRO HD2 H 3.494 0.023 1 62 636 7 PRO HD3 H 3.668 0.023 1 63 636 7 PRO C C 176.557 0.125 1 64 636 7 PRO CA C 63.206 0.160 1 65 636 7 PRO CB C 31.898 0.138 1 66 636 7 PRO CG C 27.255 . 1 67 636 7 PRO CD C 50.500 . 1 68 637 8 ASP H H 8.245 0.023 1 69 637 8 ASP HA H 4.387 0.023 1 70 637 8 ASP HB2 H 2.558 0.023 1 71 637 8 ASP HB3 H 2.558 0.023 1 72 637 8 ASP C C 176.226 0.125 1 73 637 8 ASP CA C 53.866 0.160 1 74 637 8 ASP CB C 40.965 0.138 1 75 637 8 ASP N N 119.909 0.109 1 76 638 9 GLN H H 8.198 0.023 1 77 638 9 GLN HA H 4.185 0.023 1 78 638 9 GLN HB2 H 1.846 0.023 1 79 638 9 GLN HB3 H 2.035 0.023 1 80 638 9 GLN HG2 H 2.216 0.023 1 81 638 9 GLN HG3 H 2.216 0.023 1 82 638 9 GLN C C 176.382 0.125 1 83 638 9 GLN CA C 55.857 0.160 1 84 638 9 GLN CB C 29.343 0.138 1 85 638 9 GLN CG C 33.895 . 1 86 638 9 GLN N N 120.549 0.109 1 87 639 10 GLY H H 8.333 0.023 1 88 639 10 GLY HA2 H 3.802 0.023 1 89 639 10 GLY HA3 H 3.802 0.023 1 90 639 10 GLY C C 173.859 0.125 1 91 639 10 GLY CA C 45.370 0.160 1 92 639 10 GLY N N 109.653 0.109 1 93 640 11 ASP H H 8.113 0.023 1 94 640 11 ASP HA H 4.518 0.023 1 95 640 11 ASP HB2 H 2.516 0.023 1 96 640 11 ASP HB3 H 2.516 0.023 1 97 640 11 ASP C C 176.109 0.125 1 98 640 11 ASP CA C 54.154 0.160 1 99 640 11 ASP CB C 41.056 0.138 1 100 640 11 ASP N N 120.160 0.109 1 101 641 12 ASN H H 8.275 0.023 1 102 641 12 ASN HA H 4.545 0.023 1 103 641 12 ASN HB2 H 2.658 0.023 1 104 641 12 ASN HB3 H 2.658 0.023 1 105 641 12 ASN C C 174.886 0.125 1 106 641 12 ASN CA C 53.983 0.160 1 107 641 12 ASN CB C 39.139 0.138 1 108 641 12 ASN N N 118.739 0.109 1 109 642 13 ASP H H 8.143 0.023 1 110 642 13 ASP HA H 4.467 0.023 1 111 642 13 ASP HB2 H 2.482 0.023 1 112 642 13 ASP HB3 H 2.525 0.023 1 113 642 13 ASP C C 175.751 0.125 1 114 642 13 ASP CA C 54.309 0.160 1 115 642 13 ASP CB C 40.861 0.138 1 116 642 13 ASP N N 120.062 0.109 1 117 643 14 ASN H H 8.008 0.023 1 118 643 14 ASN HA H 4.387 0.023 1 119 643 14 ASN HB2 H 1.868 0.023 1 120 643 14 ASN HB3 H 2.096 0.023 1 121 643 14 ASN C C 176.329 0.125 1 122 643 14 ASN CA C 53.161 0.160 1 123 643 14 ASN CB C 38.897 0.138 1 124 643 14 ASN N N 118.292 0.109 1 125 644 15 TRP H H 8.125 0.023 1 126 644 15 TRP HA H 4.181 0.023 1 127 644 15 TRP HB2 H 3.068 0.023 1 128 644 15 TRP HB3 H 3.259 0.023 1 129 644 15 TRP HD1 H 6.739 0.023 1 130 644 15 TRP HE1 H 10.467 0.023 1 131 644 15 TRP HE3 H 7.226 0.023 1 132 644 15 TRP HZ2 H 7.299 0.023 1 133 644 15 TRP HZ3 H 6.674 0.023 1 134 644 15 TRP HH2 H 6.957 0.023 1 135 644 15 TRP C C 176.503 0.125 1 136 644 15 TRP CA C 59.376 0.160 1 137 644 15 TRP CB C 28.821 0.138 1 138 644 15 TRP CD1 C 126.951 . 1 139 644 15 TRP CE3 C 120.192 . 1 140 644 15 TRP CZ2 C 114.446 . 1 141 644 15 TRP CZ3 C 118.331 . 1 142 644 15 TRP CH2 C 123.991 . 1 143 644 15 TRP N N 121.589 0.109 1 144 644 15 TRP NE1 N 131.137 0.109 1 145 645 16 TRP H H 6.830 0.023 1 146 645 16 TRP HA H 4.260 0.023 1 147 645 16 TRP HB2 H 2.208 0.023 1 148 645 16 TRP HB3 H 2.977 0.023 1 149 645 16 TRP HD1 H 7.421 0.023 1 150 645 16 TRP HE1 H 10.091 0.023 1 151 645 16 TRP HZ2 H 7.282 0.023 1 152 645 16 TRP HH2 H 6.864 0.023 1 153 645 16 TRP C C 176.611 0.125 1 154 645 16 TRP CA C 57.665 0.160 1 155 645 16 TRP CB C 28.252 0.138 1 156 645 16 TRP CD1 C 127.380 . 1 157 645 16 TRP CZ2 C 114.450 . 1 158 645 16 TRP CH2 C 123.697 . 1 159 645 16 TRP N N 116.388 0.109 1 160 645 16 TRP NE1 N 129.730 0.109 1 161 646 17 THR H H 7.299 0.023 1 162 646 17 THR HA H 4.208 0.023 1 163 646 17 THR HB H 3.954 0.023 1 164 646 17 THR HG2 H 0.985 0.023 1 165 646 17 THR C C 176.080 0.125 1 166 646 17 THR CA C 65.139 0.160 1 167 646 17 THR CB C 68.898 0.138 1 168 646 17 THR CG2 C 21.402 . 1 169 646 17 THR N N 114.323 0.109 1 170 647 18 GLY H H 8.272 0.023 1 171 647 18 GLY HA2 H 3.709 0.023 1 172 647 18 GLY HA3 H 3.879 0.023 1 173 647 18 GLY C C 175.406 0.125 1 174 647 18 GLY CA C 45.977 0.160 1 175 647 18 GLY N N 110.508 0.109 1 176 648 19 TRP H H 7.478 0.023 1 177 648 19 TRP HA H 3.806 0.023 1 178 648 19 TRP HB2 H 3.155 0.023 1 179 648 19 TRP HB3 H 3.155 0.023 1 180 648 19 TRP HD1 H 7.421 0.023 1 181 648 19 TRP HE1 H 10.746 0.023 1 182 648 19 TRP HE3 H 7.002 0.023 1 183 648 19 TRP HZ2 H 7.337 0.023 1 184 648 19 TRP C C 176.956 0.125 1 185 648 19 TRP CA C 59.300 0.160 1 186 648 19 TRP CB C 28.274 0.138 1 187 648 19 TRP CD1 C 127.987 . 1 188 648 19 TRP CE3 C 128.403 . 1 189 648 19 TRP CZ2 C 114.446 . 1 190 648 19 TRP N N 120.335 0.109 1 191 648 19 TRP NE1 N 131.662 0.109 1 192 649 20 ARG H H 7.325 0.023 1 193 649 20 ARG HA H 3.382 0.023 1 194 649 20 ARG HB2 H 1.075 0.023 1 195 649 20 ARG HB3 H 1.336 0.023 1 196 649 20 ARG HG2 H 0.458 0.023 1 197 649 20 ARG HG3 H 0.561 0.023 1 198 649 20 ARG HD2 H 2.738 0.023 1 199 649 20 ARG HD3 H 2.738 0.023 1 200 649 20 ARG C C 178.063 0.125 1 201 649 20 ARG CA C 59.207 0.160 1 202 649 20 ARG CB C 29.151 0.138 1 203 649 20 ARG CG C 27.159 . 1 204 649 20 ARG CD C 43.264 . 1 205 649 20 ARG N N 119.033 0.109 1 206 650 21 GLN H H 7.666 0.023 1 207 650 21 GLN HA H 3.916 0.023 1 208 650 21 GLN HB2 H 1.804 0.023 1 209 650 21 GLN HB3 H 1.804 0.023 1 210 650 21 GLN HG2 H 2.011 0.023 1 211 650 21 GLN HG3 H 2.011 0.023 1 212 650 21 GLN C C 176.223 0.125 1 213 650 21 GLN CA C 56.953 0.160 1 214 650 21 GLN CB C 28.385 0.138 1 215 650 21 GLN CG C 33.787 . 1 216 650 21 GLN N N 114.465 0.109 1 217 651 22 TRP H H 7.681 0.023 1 218 651 22 TRP HA H 4.320 0.023 1 219 651 22 TRP HB2 H 3.194 0.023 1 220 651 22 TRP HB3 H 3.435 0.023 1 221 651 22 TRP HD1 H 7.130 0.023 1 222 651 22 TRP HE1 H 10.306 0.023 1 223 651 22 TRP HE3 H 7.200 0.023 1 224 651 22 TRP HZ2 H 7.401 0.023 1 225 651 22 TRP HH2 H 7.087 0.023 1 226 651 22 TRP C C 174.795 0.125 1 227 651 22 TRP CA C 57.621 0.160 1 228 651 22 TRP CB C 29.626 0.138 1 229 651 22 TRP CD1 C 126.296 . 1 230 651 22 TRP CE3 C 120.655 . 1 231 651 22 TRP CZ2 C 114.446 . 1 232 651 22 TRP CH2 C 123.990 . 1 233 651 22 TRP N N 118.593 0.109 1 234 651 22 TRP NE1 N 129.502 0.109 1 235 652 23 ILE H H 7.071 0.023 1 236 652 23 ILE C C 174.368 0.125 1 237 652 23 ILE N N 117.360 0.109 1 238 653 24 PRO HA H 4.321 0.023 1 239 653 24 PRO HB2 H 2.234 0.023 1 240 653 24 PRO HB3 H 2.234 0.023 1 241 653 24 PRO HG2 H 1.837 0.023 1 242 653 24 PRO HG3 H 1.837 0.023 1 243 653 24 PRO C C 176.081 0.125 1 244 653 24 PRO CA C 63.018 0.160 1 245 653 24 PRO CB C 31.662 0.138 1 246 654 25 ALA H H 8.396 0.023 1 247 654 25 ALA HA H 4.072 0.023 1 248 654 25 ALA HB H 1.281 0.023 1 249 654 25 ALA C C 177.007 0.125 1 250 654 25 ALA CA C 53.095 0.160 1 251 654 25 ALA CB C 18.869 0.138 1 252 654 25 ALA N N 123.364 0.109 1 253 655 26 GLY H H 8.477 0.023 1 254 655 26 GLY HA2 H 3.790 0.023 1 255 655 26 GLY HA3 H 3.790 0.023 1 256 655 26 GLY C C 176.242 0.125 1 257 655 26 GLY CA C 45.783 0.160 1 258 655 26 GLY N N 106.208 0.109 1 259 656 27 ILE H H 7.505 0.023 1 260 656 27 ILE HA H 4.069 0.023 1 261 656 27 ILE HB H 1.765 0.023 1 262 656 27 ILE HG12 H 1.197 0.023 1 263 656 27 ILE HG13 H 1.458 0.023 1 264 656 27 ILE HG2 H 0.823 0.023 1 265 656 27 ILE C C 175.091 0.125 1 266 656 27 ILE CA C 61.743 0.160 1 267 656 27 ILE CB C 38.806 0.138 1 268 656 27 ILE CG1 C 27.412 . 1 269 656 27 ILE CG2 C 17.625 . 1 270 656 27 ILE CD1 C 13.365 . 1 271 656 27 ILE N N 117.365 0.109 1 272 657 28 GLY H H 8.250 0.023 1 273 657 28 GLY HA2 H 3.830 0.023 1 274 657 28 GLY HA3 H 4.034 0.023 1 275 657 28 GLY C C 173.432 0.125 1 276 657 28 GLY CA C 45.053 0.160 1 277 657 28 GLY N N 110.490 0.109 1 278 658 29 VAL H H 8.610 0.023 1 279 658 29 VAL HA H 3.459 0.023 1 280 658 29 VAL HB H 1.997 0.023 1 281 658 29 VAL HG1 H 0.965 0.023 1 282 658 29 VAL HG2 H 0.837 0.023 1 283 658 29 VAL C C 177.064 0.125 1 284 658 29 VAL CA C 66.494 0.160 1 285 658 29 VAL CB C 31.552 0.138 1 286 658 29 VAL CG1 C 22.639 . 1 287 658 29 VAL CG2 C 21.558 . 1 288 658 29 VAL N N 119.521 0.109 1 289 659 30 THR H H 8.314 0.023 1 290 659 30 THR HA H 4.039 0.023 1 291 659 30 THR HB H 3.990 0.023 1 292 659 30 THR HG2 H 1.034 0.023 1 293 659 30 THR C C 176.476 0.125 1 294 659 30 THR CA C 67.348 0.160 1 295 659 30 THR CG2 C 21.895 . 1 296 659 30 THR N N 115.155 0.109 1 297 660 31 GLY H H 7.991 0.023 1 298 660 31 GLY HA2 H 3.529 0.023 1 299 660 31 GLY HA3 H 3.529 0.023 1 300 660 31 GLY C C 174.296 0.125 1 301 660 31 GLY CA C 47.464 0.160 1 302 660 31 GLY N N 106.921 0.109 1 303 661 32 VAL H H 7.598 0.023 1 304 661 32 VAL HA H 3.402 0.023 1 305 661 32 VAL HB H 2.123 0.023 1 306 661 32 VAL HG1 H 0.767 0.023 1 307 661 32 VAL HG2 H 0.767 0.023 1 308 661 32 VAL C C 176.698 0.125 1 309 661 32 VAL CA C 67.112 0.160 1 310 661 32 VAL CB C 31.484 0.138 1 311 661 32 VAL CG1 C 23.565 . 1 312 661 32 VAL CG2 C 21.514 . 1 313 661 32 VAL N N 119.675 0.109 1 314 662 33 VAL H H 8.053 0.023 1 315 662 33 VAL HA H 3.285 0.023 1 316 662 33 VAL HB H 2.130 0.023 1 317 662 33 VAL HG1 H 0.755 0.023 1 318 662 33 VAL HG2 H 0.755 0.023 1 319 662 33 VAL C C 177.277 0.125 1 320 662 33 VAL CA C 67.393 0.160 1 321 662 33 VAL CB C 31.072 0.138 1 322 662 33 VAL CG1 C 23.490 . 1 323 662 33 VAL CG2 C 21.509 . 1 324 662 33 VAL N N 118.364 0.109 1 325 663 34 ILE H H 8.000 0.023 1 326 663 34 ILE HA H 3.410 0.023 1 327 663 34 ILE HB H 1.794 0.023 1 328 663 34 ILE HG2 H 0.723 0.023 1 329 663 34 ILE C C 176.539 0.125 1 330 663 34 ILE CA C 65.383 0.160 1 331 663 34 ILE CB C 37.284 0.138 1 332 663 34 ILE CG1 C 29.449 . 1 333 663 34 ILE CG2 C 17.393 . 1 334 663 34 ILE CD1 C 13.189 . 1 335 663 34 ILE N N 117.189 0.109 1 336 664 35 ALA H H 8.040 0.023 1 337 664 35 ALA HA H 3.780 0.023 1 338 664 35 ALA HB H 1.328 0.023 1 339 664 35 ALA C C 178.530 0.125 1 340 664 35 ALA CA C 55.680 0.160 1 341 664 35 ALA CB C 17.982 0.138 1 342 664 35 ALA N N 120.591 0.109 1 343 665 36 VAL H H 8.169 0.023 1 344 665 36 VAL HA H 3.401 0.023 1 345 665 36 VAL HB H 2.094 0.023 1 346 665 36 VAL HG1 H 0.878 0.023 1 347 665 36 VAL HG2 H 0.730 0.023 1 348 665 36 VAL C C 177.362 0.125 1 349 665 36 VAL CA C 67.157 0.160 1 350 665 36 VAL CB C 31.385 0.138 1 351 665 36 VAL CG1 C 23.378 . 1 352 665 36 VAL CG2 C 21.792 . 1 353 665 36 VAL N N 116.031 0.109 1 354 666 37 ILE H H 8.049 0.023 1 355 666 37 ILE HA H 3.455 0.023 1 356 666 37 ILE HB H 1.835 0.023 1 357 666 37 ILE HG2 H 0.727 0.023 1 358 666 37 ILE C C 177.372 0.125 1 359 666 37 ILE CA C 65.903 0.160 1 360 666 37 ILE CB C 37.699 0.138 1 361 666 37 ILE CG1 C 28.910 . 1 362 666 37 ILE CG2 C 16.947 . 1 363 666 37 ILE CD1 C 13.101 . 1 364 666 37 ILE N N 118.813 0.109 1 365 667 38 ALA H H 8.563 0.023 1 366 667 38 ALA HA H 3.803 0.023 1 367 667 38 ALA HB H 1.296 0.023 1 368 667 38 ALA C C 178.923 0.125 1 369 667 38 ALA CA C 55.748 0.160 1 370 667 38 ALA CB C 17.794 0.138 1 371 667 38 ALA N N 120.622 0.109 1 372 668 39 LEU H H 8.321 0.023 1 373 668 39 LEU HA H 3.837 0.023 1 374 668 39 LEU HB2 H 1.767 0.023 1 375 668 39 LEU HB3 H 1.834 0.023 1 376 668 39 LEU HG H 1.311 0.023 1 377 668 39 LEU HD1 H 0.678 0.023 1 378 668 39 LEU HD2 H 0.678 0.023 1 379 668 39 LEU C C 178.480 0.125 1 380 668 39 LEU CA C 58.297 0.160 1 381 668 39 LEU CB C 41.565 0.138 1 382 668 39 LEU CG C 26.696 . 1 383 668 39 LEU CD1 C 24.810 . 1 384 668 39 LEU N N 116.931 0.109 1 385 669 40 PHE H H 8.317 0.023 1 386 669 40 PHE HA H 3.965 0.023 1 387 669 40 PHE HB2 H 3.059 0.023 1 388 669 40 PHE HB3 H 3.059 0.023 1 389 669 40 PHE HD1 H 7.152 0.023 1 390 669 40 PHE C C 176.820 0.125 1 391 669 40 PHE CA C 61.630 0.160 1 392 669 40 PHE CB C 38.945 0.138 1 393 669 40 PHE CD1 C 131.905 . 1 394 669 40 PHE N N 118.496 0.109 1 395 670 41 ALA H H 8.546 0.023 1 396 670 41 ALA HA H 3.792 0.023 1 397 670 41 ALA HB H 1.431 0.023 1 398 670 41 ALA C C 179.261 0.125 1 399 670 41 ALA CA C 55.624 0.160 1 400 670 41 ALA CB C 18.217 0.138 1 401 670 41 ALA N N 120.299 0.109 1 402 671 42 ILE H H 8.475 0.023 1 403 671 42 ILE HA H 3.504 0.023 1 404 671 42 ILE HB H 1.877 0.023 1 405 671 42 ILE HG2 H 0.742 0.023 1 406 671 42 ILE C C 177.917 0.125 1 407 671 42 ILE CA C 65.549 0.160 1 408 671 42 ILE CB C 38.275 0.138 1 409 671 42 ILE CG1 C 30.035 . 1 410 671 42 ILE CG2 C 17.844 . 1 411 671 42 ILE CD1 C 13.420 . 1 412 671 42 ILE N N 117.113 0.109 1 413 672 43 ALA H H 8.319 0.023 1 414 672 43 ALA HA H 3.806 0.023 1 415 672 43 ALA HB H 1.325 0.023 1 416 672 43 ALA C C 178.417 0.125 1 417 672 43 ALA CA C 55.460 0.160 1 418 672 43 ALA CB C 18.331 0.138 1 419 672 43 ALA N N 121.366 0.109 1 420 673 44 LYS H H 7.837 0.023 1 421 673 44 LYS HA H 3.853 0.023 1 422 673 44 LYS HB2 H 1.236 0.023 1 423 673 44 LYS HB3 H 1.390 0.023 1 424 673 44 LYS HG2 H 0.765 0.023 1 425 673 44 LYS HG3 H 0.888 0.023 1 426 673 44 LYS HD2 H 1.293 0.023 1 427 673 44 LYS HD3 H 1.293 0.023 1 428 673 44 LYS C C 177.553 0.125 1 429 673 44 LYS CA C 56.925 0.160 1 430 673 44 LYS CB C 31.908 0.138 1 431 673 44 LYS CG C 24.299 . 1 432 673 44 LYS CD C 28.258 . 1 433 673 44 LYS N N 113.541 0.109 1 434 674 45 PHE H H 8.017 0.023 1 435 674 45 PHE HA H 4.472 0.023 1 436 674 45 PHE HB2 H 2.888 0.023 1 437 674 45 PHE HB3 H 3.075 0.023 1 438 674 45 PHE HD1 H 7.313 0.023 1 439 674 45 PHE HD2 H 7.048 0.023 1 440 674 45 PHE HE1 H 7.140 0.023 1 441 674 45 PHE HZ H 6.928 0.023 1 442 674 45 PHE C C 176.197 0.125 1 443 674 45 PHE CA C 59.660 0.160 1 444 674 45 PHE CB C 40.652 0.138 1 445 674 45 PHE CD1 C 132.018 . 1 446 674 45 PHE CD2 C 130.881 . 1 447 674 45 PHE N N 114.585 0.109 1 448 675 46 VAL H H 7.904 0.023 1 449 675 46 VAL HA H 3.846 0.023 1 450 675 46 VAL HB H 1.956 0.023 1 451 675 46 VAL HG1 H 0.727 0.023 1 452 675 46 VAL HG2 H 0.424 0.023 1 453 675 46 VAL C C 174.797 0.125 1 454 675 46 VAL CA C 63.900 0.160 1 455 675 46 VAL CB C 32.676 0.138 1 456 675 46 VAL CG1 C 21.862 . 1 457 675 46 VAL N N 115.704 0.109 1 458 676 47 PHE H H 7.345 0.023 1 459 676 47 PHE HA H 4.310 0.023 1 460 676 47 PHE HB2 H 2.884 0.023 1 461 676 47 PHE HB3 H 3.148 0.023 1 462 676 47 PHE HD1 H 7.243 0.023 1 463 676 47 PHE HE1 H 7.059 0.023 1 464 676 47 PHE C C 178.780 0.125 1 465 676 47 PHE CA C 58.993 0.160 1 466 676 47 PHE CB C 40.426 0.138 1 467 676 47 PHE CD1 C 131.990 . 1 468 676 47 PHE N N 121.992 0.109 1 stop_ save_