data_19515 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV-1 gp41 clade C Membrane Proximal External Region peptide in DPC micelle ; _BMRB_accession_number 19515 _BMRB_flat_file_name bmr19515.str _Entry_type original _Submission_date 2013-09-20 _Accession_date 2013-09-20 _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 Sun Zhenyu J. . 2 Wagner Gerhard . . 3 Reinherz Ellis L. . 4 Kim Mikyung . . 5 Song Likai . . 6 Choi Jaewon . . 7 Cheng Yuxing . . 8 Chowdhury Barnali . . 9 Bellot Gaetan . . 10 Shih William . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 145 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-24 update BMRB 'update entry citation' 2013-10-08 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15605 MPER 19512 MPER-HxB2-AA 19513 MPER-Con089 19514 MPER-Du151 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Disruption of helix-capping residues 671 and 674 reveals a role in HIV-1 entry for a specialized hinge segment of the membrane proximal external region of gp41.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24075869 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sun Zhen-Yu J. . 2 Cheng Yuxing . . 3 Kim Mikyung . . 4 Song Likai . . 5 Choi Jaewon . . 6 Kudahl Ulrich J. . 7 Brusic Vladimir . . 8 Chowdhury Barnali . . 9 Yu Lu . . 10 Seaman Michael S. . 11 Bellot Gaetan . . 12 Shih William M. . 13 Wagner Gerhard . . 14 Reinherz Ellis L. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 426 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1095 _Page_last 1108 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MPER-PB7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPER-PB7 $MPER-PB7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MPER-PB7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPER-PB7 _Molecular_mass 3503.094 _Mol_thiol_state 'not present' _Details 'N658K mutation' ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; EKDLLALDKWNSLWSWFDIT KWLWYIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 657 GLU 2 658 LYS 3 659 ASP 4 660 LEU 5 661 LEU 6 662 ALA 7 663 LEU 8 664 ASP 9 665 LYS 10 666 TRP 11 667 ASN 12 668 SER 13 669 LEU 14 670 TRP 15 671 SER 16 672 TRP 17 673 PHE 18 674 ASP 19 675 ILE 20 676 THR 21 677 LYS 22 678 TRP 23 679 LEU 24 680 TRP 25 681 TYR 26 682 ILE 27 683 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2ME4 "Hiv-1 Gp41 Clade C Membrane Proximal External Region Peptide In Dpc Micelle" 100.00 27 100.00 100.00 3.11e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _ICTVdb_decimal_code _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $MPER-PB7 'Human immunodeficiency virus 1' 00.061.1.06.009.05.003.013. 388796 Viruses . Lentivirus 'Human immunodeficiency virus 1' env 'clade C ZM197M.PB7 strain' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $MPER-PB7 'recombinant technology' . Escherichia coli BL21 DE3 pET31 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N/13C-labeled MPER-PB7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-PB7 1 mM '[U-100% 13C; U-100% 15N]' DPC 100 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '15N-labeled MPER-PB7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-PB7 1 mM '[U-100% 15N]' DPC 100 mM '[U-100% 2H]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'unlabeled MPER-PB7' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-PB7 1 mM 'natural abundance' DPC 100 mM '[U-100% 2H]' D2O 100 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '15N/13C-labeled MPER-PB7 for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-PB7 1 mM '[U-100% 13C; U-100% 15N]' DPC 100 mM '[U-100% 2H]' 'DNA nanotube' 20 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 9 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version + loop_ _Vendor _Address _Electronic_address '(TALOS+) Shen, Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0c loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_backbone_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D backbone' _Sample_label $sample_1 save_ save_3D_C(CO)NH,H(CCO)NH,HCCH-TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH,H(CCO)NH,HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY,TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY,TOCSY' _Sample_label $sample_3 save_ save_Q-J_RDC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'Q-J RDC' _Sample_label $sample_4 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.1 pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D backbone' '3D C(CO)NH,H(CCO)NH,HCCH-TOCSY' '2D 1H-1H NOESY,TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MPER-PB7 _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 1 657 1 GLU HA H 4.003 0.000 1 2 657 1 GLU HB2 H 2.122 0.000 2 3 657 1 GLU HB3 H 2.059 0.000 2 4 657 1 GLU HG2 H 2.375 0.000 1 5 657 1 GLU HG3 H 2.375 0.000 1 6 657 1 GLU CA C 56.176 0.000 1 7 657 1 GLU CB C 30.662 0.000 1 8 657 1 GLU CG C 35.981 0.000 1 9 658 2 LYS HA H 4.292 0.000 1 10 658 2 LYS HB2 H 1.815 0.000 1 11 658 2 LYS HB3 H 1.815 0.000 1 12 658 2 LYS HG2 H 1.442 0.000 1 13 658 2 LYS HG3 H 1.442 0.000 1 14 658 2 LYS HD2 H 1.685 0.000 1 15 658 2 LYS HD3 H 1.685 0.000 1 16 658 2 LYS HE2 H 2.981 0.000 1 17 658 2 LYS HE3 H 2.981 0.000 1 18 658 2 LYS C C 175.668 0.000 1 19 658 2 LYS CA C 56.747 0.000 1 20 658 2 LYS CB C 32.868 0.000 1 21 658 2 LYS CG C 24.695 0.000 1 22 658 2 LYS CD C 29.089 0.000 1 23 658 2 LYS CE C 42.132 0.000 1 24 659 3 ASP H H 8.360 0.000 1 25 659 3 ASP HA H 4.583 0.000 1 26 659 3 ASP HB2 H 2.734 0.000 2 27 659 3 ASP HB3 H 2.577 0.000 2 28 659 3 ASP C C 176.214 0.000 1 29 659 3 ASP CA C 54.342 0.000 1 30 659 3 ASP CB C 41.140 0.000 1 31 659 3 ASP N N 120.320 0.000 1 32 660 4 LEU H H 8.388 0.000 1 33 660 4 LEU HA H 4.221 0.000 1 34 660 4 LEU HB2 H 1.705 0.000 2 35 660 4 LEU HB3 H 1.613 0.000 2 36 660 4 LEU HG H 1.693 0.000 1 37 660 4 LEU HD1 H 0.948 0.000 2 38 660 4 LEU HD2 H 0.886 0.000 2 39 660 4 LEU C C 177.071 0.000 1 40 660 4 LEU CA C 56.317 0.000 1 41 660 4 LEU CB C 42.498 0.000 1 42 660 4 LEU CG C 27.094 0.000 1 43 660 4 LEU CD1 C 25.029 0.000 1 44 660 4 LEU CD2 C 23.795 0.000 1 45 660 4 LEU N N 121.445 0.000 1 46 661 5 LEU H H 8.114 0.000 1 47 661 5 LEU HA H 4.321 0.000 1 48 661 5 LEU HB2 H 1.706 0.000 2 49 661 5 LEU HB3 H 1.616 0.000 2 50 661 5 LEU HG H 1.637 0.000 1 51 661 5 LEU HD1 H 0.914 0.000 2 52 661 5 LEU HD2 H 0.857 0.000 2 53 661 5 LEU C C 176.473 0.000 1 54 661 5 LEU CA C 54.791 0.000 1 55 661 5 LEU CB C 42.060 0.000 1 56 661 5 LEU CG C 27.122 0.000 1 57 661 5 LEU CD1 C 25.130 0.000 1 58 661 5 LEU CD2 C 23.653 0.000 1 59 661 5 LEU N N 118.164 0.000 1 60 662 6 ALA H H 7.936 0.000 1 61 662 6 ALA HA H 4.336 0.000 1 62 662 6 ALA HB H 1.432 0.000 1 63 662 6 ALA C C 177.849 0.000 1 64 662 6 ALA CA C 52.516 0.000 1 65 662 6 ALA CB C 19.213 0.000 1 66 662 6 ALA N N 122.289 0.000 1 67 663 7 LEU H H 8.210 0.000 1 68 663 7 LEU HA H 4.200 0.000 1 69 663 7 LEU HB2 H 1.720 0.000 2 70 663 7 LEU HB3 H 1.651 0.000 2 71 663 7 LEU HG H 1.699 0.000 1 72 663 7 LEU HD1 H 0.936 0.000 2 73 663 7 LEU HD2 H 0.860 0.000 2 74 663 7 LEU C C 177.653 0.000 1 75 663 7 LEU CA C 56.516 0.000 1 76 663 7 LEU CB C 42.032 0.000 1 77 663 7 LEU CG C 27.052 0.000 1 78 663 7 LEU CD1 C 24.984 0.000 1 79 663 7 LEU CD2 C 23.780 0.000 1 80 663 7 LEU N N 119.570 0.000 1 81 664 8 ASP H H 8.360 0.000 1 82 664 8 ASP HA H 4.505 0.000 1 83 664 8 ASP HB2 H 2.721 0.000 1 84 664 8 ASP HB3 H 2.721 0.000 1 85 664 8 ASP C C 177.568 0.000 1 86 664 8 ASP CA C 55.679 0.000 1 87 664 8 ASP CB C 40.468 0.000 1 88 664 8 ASP N N 117.320 0.000 1 89 665 9 LYS H H 7.957 0.000 1 90 665 9 LYS HA H 4.188 0.000 1 91 665 9 LYS HB2 H 1.769 0.000 2 92 665 9 LYS HB3 H 1.705 0.000 2 93 665 9 LYS HG2 H 1.299 0.000 1 94 665 9 LYS HG3 H 1.299 0.000 1 95 665 9 LYS HD2 H 1.636 0.000 2 96 665 9 LYS HD3 H 1.576 0.000 2 97 665 9 LYS HE2 H 2.874 0.000 1 98 665 9 LYS HE3 H 2.874 0.000 1 99 665 9 LYS C C 177.428 0.000 1 100 665 9 LYS CA C 57.552 0.000 1 101 665 9 LYS CB C 32.253 0.000 1 102 665 9 LYS CG C 24.724 0.000 1 103 665 9 LYS CD C 28.911 0.000 1 104 665 9 LYS CE C 42.107 0.000 1 105 665 9 LYS N N 118.403 0.000 1 106 666 10 TRP H H 8.018 0.000 1 107 666 10 TRP HA H 4.518 0.000 1 108 666 10 TRP HB2 H 3.432 0.000 2 109 666 10 TRP HB3 H 3.267 0.000 2 110 666 10 TRP HD1 H 7.333 0.000 1 111 666 10 TRP HE1 H 10.493 0.000 1 112 666 10 TRP HE3 H 7.511 0.000 1 113 666 10 TRP HZ2 H 7.431 0.000 1 114 666 10 TRP HZ3 H 6.953 0.000 1 115 666 10 TRP HH2 H 7.072 0.000 1 116 666 10 TRP C C 176.614 0.000 1 117 666 10 TRP CA C 58.613 0.000 1 118 666 10 TRP CB C 29.388 0.000 1 119 666 10 TRP CD1 C 127.248 0.000 1 120 666 10 TRP CE3 C 120.541 0.000 1 121 666 10 TRP CZ2 C 114.342 0.000 1 122 666 10 TRP CZ3 C 120.847 0.000 1 123 666 10 TRP CH2 C 123.651 0.000 1 124 666 10 TRP N N 119.008 0.000 1 125 666 10 TRP NE1 N 128.758 0.000 1 126 667 11 ASN H H 8.177 0.000 1 127 667 11 ASN HA H 4.405 0.000 1 128 667 11 ASN HB2 H 2.858 0.000 2 129 667 11 ASN HB3 H 2.762 0.000 2 130 667 11 ASN HD21 H 7.712 0.000 2 131 667 11 ASN HD22 H 6.869 0.000 2 132 667 11 ASN C C 177.139 0.000 1 133 667 11 ASN CA C 55.638 0.000 1 134 667 11 ASN CB C 38.559 0.000 1 135 667 11 ASN N N 115.789 0.000 1 136 667 11 ASN ND2 N 111.104 0.000 1 137 668 12 SER H H 8.113 0.000 1 138 668 12 SER HA H 4.339 0.000 1 139 668 12 SER HB2 H 3.956 0.000 2 140 668 12 SER HB3 H 3.884 0.000 2 141 668 12 SER C C 175.509 0.000 1 142 668 12 SER CA C 60.480 0.000 1 143 668 12 SER CB C 63.178 0.000 1 144 668 12 SER N N 114.122 0.000 1 145 669 13 LEU H H 7.813 0.000 1 146 669 13 LEU HA H 3.979 0.000 1 147 669 13 LEU HB2 H 1.543 0.000 2 148 669 13 LEU HB3 H 1.412 0.000 2 149 669 13 LEU HG H 1.426 0.000 1 150 669 13 LEU HD1 H 0.745 0.000 2 151 669 13 LEU HD2 H 0.618 0.000 2 152 669 13 LEU C C 177.357 0.000 1 153 669 13 LEU CA C 57.507 0.000 1 154 669 13 LEU CB C 41.986 0.000 1 155 669 13 LEU CG C 26.963 0.000 1 156 669 13 LEU CD1 C 24.914 0.000 1 157 669 13 LEU CD2 C 24.413 0.000 1 158 669 13 LEU N N 121.445 0.000 1 159 670 14 TRP H H 7.554 0.000 1 160 670 14 TRP HA H 4.641 0.000 1 161 670 14 TRP HB2 H 3.386 0.000 2 162 670 14 TRP HB3 H 3.163 0.000 2 163 670 14 TRP HD1 H 7.208 0.000 1 164 670 14 TRP HE1 H 9.886 0.000 1 165 670 14 TRP HE3 H 7.549 0.000 1 166 670 14 TRP HZ2 H 7.371 0.000 1 167 670 14 TRP HZ3 H 6.881 0.000 1 168 670 14 TRP HH2 H 7.017 0.000 1 169 670 14 TRP C C 177.139 0.000 1 170 670 14 TRP CA C 58.242 0.000 1 171 670 14 TRP CB C 29.531 0.000 1 172 670 14 TRP CD1 C 127.775 0.000 1 173 670 14 TRP CE3 C 120.755 0.000 1 174 670 14 TRP CZ2 C 114.269 0.000 1 175 670 14 TRP CZ3 C 121.153 0.000 1 176 670 14 TRP CH2 C 123.696 0.000 1 177 670 14 TRP N N 115.164 0.000 1 178 670 14 TRP NE1 N 127.913 0.000 1 179 671 15 SER H H 7.988 0.000 1 180 671 15 SER HA H 4.396 0.000 1 181 671 15 SER HB2 H 3.994 0.000 2 182 671 15 SER HB3 H 3.913 0.000 2 183 671 15 SER C C 175.159 0.000 1 184 671 15 SER CA C 60.034 0.000 1 185 671 15 SER CB C 63.623 0.000 1 186 671 15 SER N N 111.992 0.000 1 187 672 16 TRP H H 7.872 0.000 1 188 672 16 TRP HA H 4.525 0.000 1 189 672 16 TRP HB2 H 3.326 0.000 2 190 672 16 TRP HB3 H 3.263 0.000 2 191 672 16 TRP HD1 H 7.291 0.000 1 192 672 16 TRP HE1 H 10.384 0.000 1 193 672 16 TRP HE3 H 7.436 0.000 1 194 672 16 TRP HZ2 H 7.433 0.000 1 195 672 16 TRP HZ3 H 6.906 0.000 1 196 672 16 TRP HH2 H 7.059 0.000 1 197 672 16 TRP C C 176.153 0.000 1 198 672 16 TRP CA C 58.637 0.000 1 199 672 16 TRP CB C 29.663 0.000 1 200 672 16 TRP CD1 C 126.931 0.000 1 201 672 16 TRP CE3 C 120.501 0.000 1 202 672 16 TRP CZ2 C 114.378 0.000 1 203 672 16 TRP CZ3 C 121.165 0.000 1 204 672 16 TRP CH2 C 123.861 0.000 1 205 672 16 TRP N N 120.173 0.000 1 206 672 16 TRP NE1 N 128.758 0.000 1 207 673 17 PHE H H 7.783 0.000 1 208 673 17 PHE HA H 4.378 0.000 1 209 673 17 PHE HB2 H 3.009 0.000 2 210 673 17 PHE HB3 H 2.784 0.000 2 211 673 17 PHE HD1 H 7.143 0.000 1 212 673 17 PHE HD2 H 7.143 0.000 1 213 673 17 PHE HE1 H 7.140 0.000 1 214 673 17 PHE HE2 H 7.140 0.000 1 215 673 17 PHE HZ H 7.050 0.000 1 216 673 17 PHE C C 174.357 0.000 1 217 673 17 PHE CA C 58.139 0.000 1 218 673 17 PHE CB C 39.384 0.000 1 219 673 17 PHE CD2 C 131.547 0.000 1 220 673 17 PHE CE2 C 130.571 0.000 1 221 673 17 PHE CZ C 128.744 0.000 1 222 673 17 PHE N N 117.414 0.000 1 223 674 18 ASP H H 7.725 0.000 1 224 674 18 ASP HA H 4.632 0.000 1 225 674 18 ASP HB2 H 2.771 0.000 2 226 674 18 ASP HB3 H 2.541 0.000 2 227 674 18 ASP C C 176.749 0.000 1 228 674 18 ASP CA C 53.569 0.000 1 229 674 18 ASP CB C 40.655 0.000 1 230 674 18 ASP N N 120.414 0.000 1 231 675 19 ILE H H 8.196 0.000 1 232 675 19 ILE HA H 3.791 0.000 1 233 675 19 ILE HB H 1.849 0.000 1 234 675 19 ILE HG12 H 1.491 0.000 2 235 675 19 ILE HG13 H 1.281 0.000 2 236 675 19 ILE HG2 H 0.897 0.000 1 237 675 19 ILE HD1 H 0.881 0.000 1 238 675 19 ILE C C 176.683 0.000 1 239 675 19 ILE CA C 63.208 0.000 1 240 675 19 ILE CB C 38.336 0.000 1 241 675 19 ILE CG1 C 28.442 0.000 1 242 675 19 ILE CG2 C 17.785 0.000 1 243 675 19 ILE CD1 C 13.962 0.000 1 244 675 19 ILE N N 120.320 0.000 1 245 676 20 THR H H 8.114 0.000 1 246 676 20 THR HA H 3.903 0.000 1 247 676 20 THR HB H 4.187 0.000 1 248 676 20 THR HG2 H 1.244 0.000 1 249 676 20 THR C C 176.347 0.000 1 250 676 20 THR CA C 65.643 0.000 1 251 676 20 THR CB C 68.453 0.000 1 252 676 20 THR CG2 C 22.169 0.000 1 253 676 20 THR N N 111.977 0.000 1 254 677 21 LYS H H 7.512 0.000 1 255 677 21 LYS HA H 4.015 0.000 1 256 677 21 LYS HB2 H 1.644 0.000 2 257 677 21 LYS HB3 H 1.605 0.000 2 258 677 21 LYS HG2 H 1.165 0.000 2 259 677 21 LYS HG3 H 1.078 0.000 2 260 677 21 LYS HD2 H 1.506 0.000 1 261 677 21 LYS HD3 H 1.506 0.000 1 262 677 21 LYS HE2 H 2.768 0.000 1 263 677 21 LYS HE3 H 2.768 0.000 1 264 677 21 LYS C C 177.394 0.000 1 265 677 21 LYS CA C 58.143 0.000 1 266 677 21 LYS CB C 32.125 0.000 1 267 677 21 LYS CG C 24.697 0.000 1 268 677 21 LYS CD C 29.031 0.000 1 269 677 21 LYS CE C 42.101 0.000 1 270 677 21 LYS N N 119.101 0.000 1 271 678 22 TRP H H 7.525 0.000 1 272 678 22 TRP HA H 4.685 0.000 1 273 678 22 TRP HB2 H 3.431 0.000 2 274 678 22 TRP HB3 H 3.186 0.000 2 275 678 22 TRP HD1 H 7.227 0.000 1 276 678 22 TRP HE1 H 10.406 0.000 1 277 678 22 TRP HE3 H 7.483 0.000 1 278 678 22 TRP HZ2 H 7.436 0.000 1 279 678 22 TRP HZ3 H 6.910 0.000 1 280 678 22 TRP HH2 H 7.049 0.000 1 281 678 22 TRP C C 176.964 0.000 1 282 678 22 TRP CA C 58.258 0.000 1 283 678 22 TRP CB C 29.819 0.000 1 284 678 22 TRP CD1 C 126.534 0.000 1 285 678 22 TRP CE3 C 120.183 0.000 1 286 678 22 TRP CZ2 C 114.254 0.000 1 287 678 22 TRP CZ3 C 121.139 0.000 1 288 678 22 TRP CH2 C 123.797 0.000 1 289 678 22 TRP N N 116.945 0.000 1 290 678 22 TRP NE1 N 128.171 0.000 1 291 679 23 LEU H H 7.786 0.000 1 292 679 23 LEU HA H 4.082 0.000 1 293 679 23 LEU HB2 H 1.710 0.000 2 294 679 23 LEU HB3 H 1.443 0.000 2 295 679 23 LEU HG H 1.781 0.000 1 296 679 23 LEU HD1 H 0.895 0.000 2 297 679 23 LEU HD2 H 0.827 0.000 2 298 679 23 LEU C C 177.458 0.000 1 299 679 23 LEU CA C 56.839 0.000 1 300 679 23 LEU CB C 41.912 0.000 1 301 679 23 LEU CG C 26.965 0.000 1 302 679 23 LEU CD1 C 25.316 0.000 1 303 679 23 LEU CD2 C 23.573 0.000 1 304 679 23 LEU N N 116.664 0.000 1 305 680 24 TRP H H 7.547 0.000 1 306 680 24 TRP HA H 4.357 0.000 1 307 680 24 TRP HB2 H 3.281 0.000 2 308 680 24 TRP HB3 H 3.174 0.000 2 309 680 24 TRP HD1 H 7.106 0.000 1 310 680 24 TRP HE1 H 10.165 0.000 1 311 680 24 TRP HE3 H 7.316 0.000 1 312 680 24 TRP HZ2 H 7.470 0.000 1 313 680 24 TRP HZ3 H 7.040 0.000 1 314 680 24 TRP HH2 H 7.184 0.000 1 315 680 24 TRP C C 176.394 0.000 1 316 680 24 TRP CA C 58.948 0.000 1 317 680 24 TRP CB C 29.135 0.000 1 318 680 24 TRP CD1 C 127.065 0.000 1 319 680 24 TRP CE3 C 120.597 0.000 1 320 680 24 TRP CZ2 C 114.433 0.000 1 321 680 24 TRP CZ3 C 121.695 0.000 1 322 680 24 TRP CH2 C 124.211 0.000 1 323 680 24 TRP N N 116.195 0.000 1 324 680 24 TRP NE1 N 128.570 0.000 1 325 681 25 TYR H H 7.471 0.000 1 326 681 25 TYR HA H 4.150 0.000 1 327 681 25 TYR HB2 H 3.014 0.000 2 328 681 25 TYR HB3 H 2.912 0.000 2 329 681 25 TYR HD1 H 7.138 0.000 1 330 681 25 TYR HD2 H 7.138 0.000 1 331 681 25 TYR HE1 H 6.827 0.000 1 332 681 25 TYR HE2 H 6.827 0.000 1 333 681 25 TYR C C 175.671 0.000 1 334 681 25 TYR CA C 59.780 0.000 1 335 681 25 TYR CB C 39.011 0.000 1 336 681 25 TYR CD2 C 132.830 0.000 1 337 681 25 TYR CE2 C 118.136 0.000 1 338 681 25 TYR N N 115.352 0.000 1 339 682 26 ILE H H 7.471 0.000 1 340 682 26 ILE HA H 4.211 0.000 1 341 682 26 ILE HB H 2.033 0.000 1 342 682 26 ILE HG12 H 1.506 0.000 2 343 682 26 ILE HG13 H 1.263 0.000 2 344 682 26 ILE HG2 H 0.931 0.000 1 345 682 26 ILE HD1 H 0.882 0.000 1 346 682 26 ILE C C 174.166 0.000 1 347 682 26 ILE CA C 61.164 0.000 1 348 682 26 ILE CB C 38.869 0.000 1 349 682 26 ILE CG1 C 27.341 0.000 1 350 682 26 ILE CG2 C 18.147 0.000 1 351 682 26 ILE CD1 C 13.991 0.000 1 352 682 26 ILE N N 113.570 0.000 1 353 683 27 LYS H H 7.376 0.000 1 354 683 27 LYS HA H 4.099 0.000 1 355 683 27 LYS HB2 H 1.764 0.000 2 356 683 27 LYS HB3 H 1.694 0.000 2 357 683 27 LYS HG2 H 1.392 0.000 1 358 683 27 LYS HG3 H 1.392 0.000 1 359 683 27 LYS HD2 H 1.614 0.000 1 360 683 27 LYS HD3 H 1.614 0.000 1 361 683 27 LYS HE2 H 2.891 0.000 1 362 683 27 LYS HE3 H 2.891 0.000 1 363 683 27 LYS C C 180.667 0.000 1 364 683 27 LYS CA C 57.767 0.000 1 365 683 27 LYS CB C 33.771 0.000 1 366 683 27 LYS CG C 24.756 0.000 1 367 683 27 LYS CD C 29.119 0.000 1 368 683 27 LYS CE C 42.093 0.000 1 369 683 27 LYS N N 125.851 0.000 1 stop_ save_