data_19512 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HIV-1 gp41 clade B double alanine mutant Membrane Proximal External Region peptide in DPC micelle ; _BMRB_accession_number 19512 _BMRB_flat_file_name bmr19512.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" 187 "13C chemical shifts" 142 "15N chemical shifts" 32 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 19513 MPER-Con089 19514 MPER-Du151 19515 MPER-PB7 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-HxB2-AA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MPER-HxB2-AA $MPER-HxB2-AA 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-HxB2-AA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MPER-HxB2-AA _Molecular_mass 3455.994 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; EQELLELDKWASLWAWFAIT NWLWYIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 657 GLU 2 658 GLN 3 659 GLU 4 660 LEU 5 661 LEU 6 662 GLU 7 663 LEU 8 664 ASP 9 665 LYS 10 666 TRP 11 667 ALA 12 668 SER 13 669 LEU 14 670 TRP 15 671 ALA 16 672 TRP 17 673 PHE 18 674 ALA 19 675 ILE 20 676 THR 21 677 ASN 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 2ME1 "Hiv-1 Gp41 Clade B Double Alanine Mutant Membrane Proximal External Region Peptide In Dpc Micelle" 100.00 27 100.00 100.00 1.84e-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 _Strain _Gene_mnemonic _Details $MPER-HxB2-AA 'Human immunodeficiency virus type 1' 00.061.1.06.009.05.002.005. 11706 Viruses . Lentivirus 'Human immunodeficiency virus type 1' 'clade B, HxB2 isolate' env 'clade B, HxB2 isolate' 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-HxB2-AA '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-HxB2-AA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-HxB2-AA 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-HxB2-AA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-HxB2-AA 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-HxB2-AA' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-HxB2-AA 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-HxB2 for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MPER-HxB2-AA 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 Bruker _Model Avance _Field_strength 500 _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-HxB2-AA _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 4.043 0.000 1 2 657 1 GLU HB2 H 2.132 0.000 2 3 657 1 GLU HB3 H 2.063 0.000 2 4 657 1 GLU HG2 H 2.382 0.000 1 5 657 1 GLU HG3 H 2.382 0.000 1 6 657 1 GLU CA C 56.090 0.000 1 7 657 1 GLU CB C 30.523 0.000 1 8 657 1 GLU CG C 36.054 0.000 1 9 658 2 GLN HA H 4.323 0.000 1 10 658 2 GLN HB2 H 2.120 0.000 2 11 658 2 GLN HB3 H 2.052 0.000 2 12 658 2 GLN HG2 H 2.355 0.000 1 13 658 2 GLN HG3 H 2.355 0.000 1 14 658 2 GLN HE21 H 7.595 0.000 2 15 658 2 GLN HE22 H 6.826 0.000 2 16 658 2 GLN C C 175.454 0.000 1 17 658 2 GLN CA C 56.398 0.000 1 18 658 2 GLN CB C 29.275 0.000 1 19 658 2 GLN CG C 33.907 0.000 1 20 658 2 GLN NE2 N 111.980 0.000 1 21 659 3 GLU H H 8.705 0.000 1 22 659 3 GLU HA H 4.282 0.000 1 23 659 3 GLU HB2 H 2.044 0.000 2 24 659 3 GLU HB3 H 1.945 0.000 2 25 659 3 GLU HG2 H 2.279 0.000 1 26 659 3 GLU HG3 H 2.279 0.000 1 27 659 3 GLU C C 176.491 0.000 1 28 659 3 GLU CA C 57.090 0.000 1 29 659 3 GLU CB C 30.180 0.000 1 30 659 3 GLU CG C 36.405 0.000 1 31 659 3 GLU N N 122.875 0.000 1 32 660 4 LEU H H 8.446 0.000 1 33 660 4 LEU HA H 4.303 0.000 1 34 660 4 LEU HB2 H 1.699 0.000 2 35 660 4 LEU HB3 H 1.599 0.000 2 36 660 4 LEU HG H 1.661 0.000 1 37 660 4 LEU HD1 H 0.947 0.000 2 38 660 4 LEU HD2 H 0.885 0.000 2 39 660 4 LEU C C 176.867 0.000 1 40 660 4 LEU CA C 55.876 0.000 1 41 660 4 LEU CB C 42.573 0.000 1 42 660 4 LEU CG C 27.126 0.000 1 43 660 4 LEU CD1 C 25.066 0.000 1 44 660 4 LEU CD2 C 24.001 0.000 1 45 660 4 LEU N N 122.615 0.000 1 46 661 5 LEU H H 8.083 0.000 1 47 661 5 LEU HA H 4.386 0.000 1 48 661 5 LEU HB2 H 1.639 0.000 2 49 661 5 LEU HB3 H 1.580 0.000 2 50 661 5 LEU HG H 1.617 0.000 1 51 661 5 LEU HD1 H 0.880 0.000 2 52 661 5 LEU HD2 H 0.837 0.000 2 53 661 5 LEU C C 176.745 0.000 1 54 661 5 LEU CA C 54.982 0.000 1 55 661 5 LEU CB C 42.712 0.000 1 56 661 5 LEU CG C 27.181 0.000 1 57 661 5 LEU CD1 C 25.155 0.000 1 58 661 5 LEU CD2 C 24.057 0.000 1 59 661 5 LEU N N 120.426 0.000 1 60 662 6 GLU H H 8.290 0.000 1 61 662 6 GLU HA H 4.365 0.000 1 62 662 6 GLU HB2 H 2.116 0.000 2 63 662 6 GLU HB3 H 1.988 0.000 2 64 662 6 GLU HG2 H 2.284 0.000 2 65 662 6 GLU HG3 H 2.235 0.000 2 66 662 6 GLU C C 176.785 0.000 1 67 662 6 GLU CA C 56.426 0.000 1 68 662 6 GLU CB C 29.979 0.000 1 69 662 6 GLU CG C 36.464 0.000 1 70 662 6 GLU N N 121.380 0.000 1 71 663 7 LEU H H 8.295 0.000 1 72 663 7 LEU HA H 4.176 0.000 1 73 663 7 LEU HB2 H 1.723 0.000 2 74 663 7 LEU HB3 H 1.625 0.000 2 75 663 7 LEU HG H 1.708 0.000 1 76 663 7 LEU HD1 H 0.922 0.000 2 77 663 7 LEU HD2 H 0.850 0.000 2 78 663 7 LEU C C 177.682 0.000 1 79 663 7 LEU CA C 56.932 0.000 1 80 663 7 LEU CB C 42.377 0.000 1 81 663 7 LEU CG C 27.136 0.000 1 82 663 7 LEU CD1 C 25.172 0.000 1 83 663 7 LEU CD2 C 24.002 0.000 1 84 663 7 LEU N N 122.863 0.000 1 85 664 8 ASP H H 8.524 0.000 1 86 664 8 ASP HA H 4.469 0.000 1 87 664 8 ASP HB2 H 2.733 0.000 1 88 664 8 ASP HB3 H 2.733 0.000 1 89 664 8 ASP C C 177.764 0.000 1 90 664 8 ASP CA C 55.797 0.000 1 91 664 8 ASP CB C 40.721 0.000 1 92 664 8 ASP N N 118.481 0.000 1 93 665 9 LYS H H 8.029 0.000 1 94 665 9 LYS HA H 4.101 0.000 1 95 665 9 LYS HB2 H 1.743 0.000 2 96 665 9 LYS HB3 H 1.667 0.000 2 97 665 9 LYS HG2 H 1.237 0.000 2 98 665 9 LYS HG3 H 1.181 0.000 2 99 665 9 LYS HD2 H 1.550 0.000 1 100 665 9 LYS HD3 H 1.550 0.000 1 101 665 9 LYS HE2 H 2.837 0.000 1 102 665 9 LYS HE3 H 2.837 0.000 1 103 665 9 LYS C C 177.845 0.000 1 104 665 9 LYS CA C 58.259 0.000 1 105 665 9 LYS CB C 32.295 0.000 1 106 665 9 LYS CG C 24.791 0.000 1 107 665 9 LYS CD C 29.053 0.000 1 108 665 9 LYS CE C 42.010 0.000 1 109 665 9 LYS N N 120.499 0.000 1 110 666 10 TRP H H 7.927 0.000 1 111 666 10 TRP HA H 4.530 0.000 1 112 666 10 TRP HB2 H 3.423 0.000 2 113 666 10 TRP HB3 H 3.254 0.000 2 114 666 10 TRP HD1 H 7.389 0.000 1 115 666 10 TRP HE1 H 10.593 0.000 1 116 666 10 TRP HE3 H 7.510 0.000 1 117 666 10 TRP HZ2 H 7.463 0.000 1 118 666 10 TRP HZ3 H 6.929 0.000 1 119 666 10 TRP HH2 H 7.068 0.000 1 120 666 10 TRP C C 177.158 0.000 1 121 666 10 TRP CA C 58.936 0.000 1 122 666 10 TRP CB C 29.208 0.000 1 123 666 10 TRP CD1 C 127.533 0.000 1 124 666 10 TRP CE3 C 120.594 0.000 1 125 666 10 TRP CZ2 C 114.592 0.000 1 126 666 10 TRP CZ3 C 121.282 0.000 1 127 666 10 TRP CH2 C 123.810 0.000 1 128 666 10 TRP N N 119.813 0.000 1 129 666 10 TRP NE1 N 129.867 0.000 1 130 667 11 ALA H H 8.166 0.000 1 131 667 11 ALA HA H 4.130 0.000 1 132 667 11 ALA HB H 1.516 0.000 1 133 667 11 ALA C C 180.006 0.000 1 134 667 11 ALA CA C 55.167 0.000 1 135 667 11 ALA CB C 18.602 0.000 1 136 667 11 ALA N N 121.451 0.000 1 137 668 12 SER H H 8.145 0.000 1 138 668 12 SER HA H 4.308 0.000 1 139 668 12 SER HB2 H 3.990 0.000 2 140 668 12 SER HB3 H 3.905 0.000 2 141 668 12 SER C C 176.031 0.000 1 142 668 12 SER CA C 61.301 0.000 1 143 668 12 SER CB C 63.049 0.000 1 144 668 12 SER N N 113.231 0.000 1 145 669 13 LEU H H 7.856 0.000 1 146 669 13 LEU HA H 4.174 0.000 1 147 669 13 LEU HB2 H 1.762 0.000 2 148 669 13 LEU HB3 H 1.683 0.000 2 149 669 13 LEU HG H 1.588 0.000 1 150 669 13 LEU HD1 H 0.846 0.000 2 151 669 13 LEU HD2 H 0.789 0.000 2 152 669 13 LEU C C 178.390 0.000 1 153 669 13 LEU CA C 57.880 0.000 1 154 669 13 LEU CB C 41.912 0.000 1 155 669 13 LEU CG C 27.181 0.000 1 156 669 13 LEU CD1 C 24.996 0.000 1 157 669 13 LEU CD2 C 24.644 0.000 1 158 669 13 LEU N N 122.954 0.000 1 159 670 14 TRP H H 8.058 0.000 1 160 670 14 TRP HA H 4.558 0.000 1 161 670 14 TRP HB2 H 3.435 0.000 2 162 670 14 TRP HB3 H 3.300 0.000 2 163 670 14 TRP HD1 H 7.230 0.000 1 164 670 14 TRP HE1 H 10.276 0.000 1 165 670 14 TRP HE3 H 7.554 0.000 1 166 670 14 TRP HZ2 H 7.446 0.000 1 167 670 14 TRP HZ3 H 6.878 0.000 1 168 670 14 TRP HH2 H 7.054 0.000 1 169 670 14 TRP C C 177.987 0.000 1 170 670 14 TRP CA C 60.048 0.000 1 171 670 14 TRP CB C 29.500 0.000 1 172 670 14 TRP CD1 C 127.701 0.000 1 173 670 14 TRP CE3 C 120.690 0.000 1 174 670 14 TRP CZ2 C 114.583 0.000 1 175 670 14 TRP CZ3 C 121.282 0.000 1 176 670 14 TRP CH2 C 123.848 0.000 1 177 670 14 TRP N N 118.401 0.000 1 178 670 14 TRP NE1 N 129.298 0.000 1 179 671 15 ALA H H 8.022 0.000 1 180 671 15 ALA HA H 4.091 0.000 1 181 671 15 ALA HB H 1.493 0.000 1 182 671 15 ALA C C 179.353 0.000 1 183 671 15 ALA CA C 54.865 0.000 1 184 671 15 ALA CB C 18.397 0.000 1 185 671 15 ALA N N 120.051 0.000 1 186 672 16 TRP H H 7.933 0.000 1 187 672 16 TRP HA H 4.331 0.000 1 188 672 16 TRP HB2 H 3.385 0.000 2 189 672 16 TRP HB3 H 3.305 0.000 2 190 672 16 TRP HD1 H 7.169 0.000 1 191 672 16 TRP HE1 H 10.342 0.000 1 192 672 16 TRP HE3 H 7.335 0.000 1 193 672 16 TRP HZ2 H 7.426 0.000 1 194 672 16 TRP HZ3 H 6.873 0.000 1 195 672 16 TRP HH2 H 7.059 0.000 1 196 672 16 TRP C C 177.849 0.000 1 197 672 16 TRP CA C 60.326 0.000 1 198 672 16 TRP CB C 29.265 0.000 1 199 672 16 TRP CD1 C 126.789 0.000 1 200 672 16 TRP CE3 C 120.401 0.000 1 201 672 16 TRP CZ2 C 114.568 0.000 1 202 672 16 TRP CZ3 C 121.290 0.000 1 203 672 16 TRP CH2 C 123.819 0.000 1 204 672 16 TRP N N 118.053 0.000 1 205 672 16 TRP NE1 N 129.726 0.000 1 206 673 17 PHE H H 8.156 0.000 1 207 673 17 PHE HA H 4.117 0.000 1 208 673 17 PHE HB2 H 3.157 0.000 2 209 673 17 PHE HB3 H 3.090 0.000 2 210 673 17 PHE HD1 H 7.204 0.000 1 211 673 17 PHE HD2 H 7.204 0.000 1 212 673 17 PHE HE1 H 7.200 0.000 1 213 673 17 PHE HE2 H 7.200 0.000 1 214 673 17 PHE HZ H 7.143 0.000 1 215 673 17 PHE C C 176.493 0.000 1 216 673 17 PHE CA C 60.158 0.000 1 217 673 17 PHE CB C 39.143 0.000 1 218 673 17 PHE CD1 C 131.742 0.000 1 219 673 17 PHE CE1 C 130.957 0.000 1 220 673 17 PHE CZ C 129.204 0.000 1 221 673 17 PHE N N 118.403 0.000 1 222 674 18 ALA H H 7.894 0.000 1 223 674 18 ALA HA H 4.081 0.000 1 224 674 18 ALA HB H 1.319 0.000 1 225 674 18 ALA C C 178.757 0.000 1 226 674 18 ALA CA C 54.073 0.000 1 227 674 18 ALA CB C 18.369 0.000 1 228 674 18 ALA N N 120.989 0.000 1 229 675 19 ILE H H 7.817 0.000 1 230 675 19 ILE HA H 3.903 0.000 1 231 675 19 ILE HB H 1.829 0.000 1 232 675 19 ILE HG12 H 1.504 0.000 2 233 675 19 ILE HG13 H 1.198 0.000 2 234 675 19 ILE HG2 H 0.846 0.000 1 235 675 19 ILE HD1 H 0.822 0.000 1 236 675 19 ILE C C 176.905 0.000 1 237 675 19 ILE CA C 63.030 0.000 1 238 675 19 ILE CB C 38.441 0.000 1 239 675 19 ILE CG1 C 28.348 0.000 1 240 675 19 ILE CG2 C 17.836 0.000 1 241 675 19 ILE CD1 C 13.768 0.000 1 242 675 19 ILE N N 116.059 0.000 1 243 676 20 THR H H 7.714 0.000 1 244 676 20 THR HA H 3.879 0.000 1 245 676 20 THR HB H 3.844 0.000 1 246 676 20 THR HG2 H 0.807 0.000 1 247 676 20 THR C C 175.302 0.000 1 248 676 20 THR CA C 64.650 0.000 1 249 676 20 THR CB C 69.044 0.000 1 250 676 20 THR CG2 C 21.492 0.000 1 251 676 20 THR N N 113.208 0.000 1 252 677 21 ASN H H 7.976 0.000 1 253 677 21 ASN HA H 4.552 0.000 1 254 677 21 ASN HB2 H 2.603 0.000 1 255 677 21 ASN HB3 H 2.603 0.000 1 256 677 21 ASN HD21 H 7.239 0.000 2 257 677 21 ASN HD22 H 6.633 0.000 2 258 677 21 ASN C C 175.961 0.000 1 259 677 21 ASN CA C 54.780 0.000 1 260 677 21 ASN CB C 38.428 0.000 1 261 677 21 ASN N N 119.245 0.000 1 262 677 21 ASN ND2 N 111.865 0.000 1 263 678 22 TRP H H 7.801 0.000 1 264 678 22 TRP HA H 4.580 0.000 1 265 678 22 TRP HB2 H 3.340 0.000 2 266 678 22 TRP HB3 H 3.274 0.000 2 267 678 22 TRP HD1 H 7.220 0.000 1 268 678 22 TRP HE1 H 10.303 0.000 1 269 678 22 TRP HE3 H 7.454 0.000 1 270 678 22 TRP HZ2 H 7.379 0.000 1 271 678 22 TRP HZ3 H 6.930 0.000 1 272 678 22 TRP HH2 H 7.058 0.000 1 273 678 22 TRP C C 176.863 0.000 1 274 678 22 TRP CA C 58.992 0.000 1 275 678 22 TRP CB C 29.686 0.000 1 276 678 22 TRP CD1 C 126.813 0.000 1 277 678 22 TRP CE3 C 120.401 0.000 1 278 678 22 TRP CZ2 C 114.425 0.000 1 279 678 22 TRP CZ3 C 121.230 0.000 1 280 678 22 TRP CH2 C 123.863 0.000 1 281 678 22 TRP N N 119.308 0.000 1 282 678 22 TRP NE1 N 129.488 0.000 1 283 679 23 LEU H H 7.769 0.000 1 284 679 23 LEU HA H 3.968 0.000 1 285 679 23 LEU HB2 H 1.515 0.000 2 286 679 23 LEU HB3 H 1.329 0.000 2 287 679 23 LEU HG H 1.523 0.000 1 288 679 23 LEU HD1 H 0.811 0.000 2 289 679 23 LEU HD2 H 0.726 0.000 2 290 679 23 LEU C C 177.391 0.000 1 291 679 23 LEU CA C 56.758 0.000 1 292 679 23 LEU CB C 41.751 0.000 1 293 679 23 LEU CG C 26.904 0.000 1 294 679 23 LEU CD1 C 25.293 0.000 1 295 679 23 LEU CD2 C 23.828 0.000 1 296 679 23 LEU N N 117.827 0.000 1 297 680 24 TRP H H 7.531 0.000 1 298 680 24 TRP HA H 4.343 0.000 1 299 680 24 TRP HB2 H 3.196 0.000 2 300 680 24 TRP HB3 H 3.123 0.000 2 301 680 24 TRP HD1 H 7.026 0.000 1 302 680 24 TRP HE1 H 10.198 0.000 1 303 680 24 TRP HE3 H 7.335 0.000 1 304 680 24 TRP HZ2 H 7.440 0.000 1 305 680 24 TRP HZ3 H 7.025 0.000 1 306 680 24 TRP HH2 H 7.154 0.000 1 307 680 24 TRP C C 176.337 0.000 1 308 680 24 TRP CA C 58.707 0.000 1 309 680 24 TRP CB C 29.231 0.000 1 310 680 24 TRP CD1 C 127.125 0.000 1 311 680 24 TRP CE3 C 120.873 0.000 1 312 680 24 TRP CZ2 C 114.696 0.000 1 313 680 24 TRP CZ3 C 121.859 0.000 1 314 680 24 TRP CH2 C 124.307 0.000 1 315 680 24 TRP N N 117.076 0.000 1 316 680 24 TRP NE1 N 129.614 0.000 1 317 681 25 TYR H H 7.460 0.000 1 318 681 25 TYR HA H 4.209 0.000 1 319 681 25 TYR HB2 H 3.009 0.000 2 320 681 25 TYR HB3 H 2.867 0.000 2 321 681 25 TYR HD1 H 7.104 0.000 1 322 681 25 TYR HD2 H 7.104 0.000 1 323 681 25 TYR HE1 H 6.831 0.000 1 324 681 25 TYR HE2 H 6.831 0.000 1 325 681 25 TYR C C 175.629 0.000 1 326 681 25 TYR CA C 59.465 0.000 1 327 681 25 TYR CB C 39.070 0.000 1 328 681 25 TYR CD2 C 133.155 0.000 1 329 681 25 TYR CE2 C 118.351 0.000 1 330 681 25 TYR N N 116.306 0.000 1 331 682 26 ILE H H 7.495 0.000 1 332 682 26 ILE HA H 4.158 0.000 1 333 682 26 ILE HB H 1.962 0.000 1 334 682 26 ILE HG12 H 1.461 0.000 2 335 682 26 ILE HG13 H 1.224 0.000 2 336 682 26 ILE HG2 H 0.899 0.000 1 337 682 26 ILE HD1 H 0.858 0.000 1 338 682 26 ILE C C 174.365 0.000 1 339 682 26 ILE CA C 61.279 0.000 1 340 682 26 ILE CB C 38.796 0.000 1 341 682 26 ILE CG1 C 27.288 0.000 1 342 682 26 ILE CG2 C 18.124 0.000 1 343 682 26 ILE CD1 C 13.730 0.000 1 344 682 26 ILE N N 115.813 0.000 1 345 683 27 LYS H H 7.408 0.000 1 346 683 27 LYS HA H 4.097 0.000 1 347 683 27 LYS HB2 H 1.755 0.000 2 348 683 27 LYS HB3 H 1.674 0.000 2 349 683 27 LYS HG2 H 1.371 0.000 1 350 683 27 LYS HG3 H 1.371 0.000 1 351 683 27 LYS HD2 H 1.615 0.000 1 352 683 27 LYS HD3 H 1.615 0.000 1 353 683 27 LYS HE2 H 2.904 0.000 1 354 683 27 LYS HE3 H 2.904 0.000 1 355 683 27 LYS C C 180.730 0.000 1 356 683 27 LYS CA C 57.752 0.000 1 357 683 27 LYS CB C 33.869 0.000 1 358 683 27 LYS CG C 24.718 0.000 1 359 683 27 LYS CD C 29.272 0.000 1 360 683 27 LYS CE C 42.120 0.000 1 361 683 27 LYS N N 127.205 0.000 1 stop_ save_