data_30678 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the HIV-1 gp41 transmembrane domain and cytoplasmic tail (LLP2) ; _BMRB_accession_number 30678 _BMRB_flat_file_name bmr30678.str _Entry_type original _Submission_date 2019-10-03 _Accession_date 2019-10-03 _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 Piai A. . . 2 Fu Q. . . 3 Cai Y. . . 4 Ghantous F. . . 5 Xiao T. . . 6 Shaik M. M. . 7 Peng H. . . 8 Rits-Volloch S. . . 9 Liu Z. . . 10 Chen W. . . 11 Seaman M. S. . 12 Chen B. . . 13 Chou J. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 99 "13C chemical shifts" 262 "15N chemical shifts" 99 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-05-05 original BMRB . stop_ _Original_release_date 2019-10-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of transmembrane coupling of the HIV-1 envelope glycoprotein ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Piai A. . . 2 Fu Q. . . 3 Cai Y. . . 4 Ghantous F. . . 5 Xiao T. . . 6 Shaik M. M. . 7 Peng H. . . 8 Rits-Volloch S. . . 9 Liu Z. . . 10 Chen W. . . 11 Seaman M. S. . 12 Chen B. . . 13 Chou J. J. . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Envelope glycoprotein GP41' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 'entity_1, 3' $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 13039.172 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 112 _Mol_residue_sequence ; NWLWYIRIFIIIVGSLIGLR IVFAVLSLVNRVRQGYSPLS FQTHLPTPRGPDRPEGIEEE GGERDRDRSIRLVNGSLALI WDDLRSLSLFSYHRLRDLLL IVTRIVELLGRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 677 ASN 2 678 TRP 3 679 LEU 4 680 TRP 5 681 TYR 6 682 ILE 7 683 ARG 8 684 ILE 9 685 PHE 10 686 ILE 11 687 ILE 12 688 ILE 13 689 VAL 14 690 GLY 15 691 SER 16 692 LEU 17 693 ILE 18 694 GLY 19 695 LEU 20 696 ARG 21 697 ILE 22 698 VAL 23 699 PHE 24 700 ALA 25 701 VAL 26 702 LEU 27 703 SER 28 704 LEU 29 705 VAL 30 706 ASN 31 707 ARG 32 708 VAL 33 709 ARG 34 710 GLN 35 711 GLY 36 712 TYR 37 713 SER 38 714 PRO 39 715 LEU 40 716 SER 41 717 PHE 42 718 GLN 43 719 THR 44 720 HIS 45 721 LEU 46 722 PRO 47 723 THR 48 724 PRO 49 725 ARG 50 726 GLY 51 727 PRO 52 728 ASP 53 729 ARG 54 730 PRO 55 731 GLU 56 732 GLY 57 733 ILE 58 734 GLU 59 735 GLU 60 736 GLU 61 737 GLY 62 738 GLY 63 739 GLU 64 740 ARG 65 741 ASP 66 742 ARG 67 743 ASP 68 744 ARG 69 745 SER 70 746 ILE 71 747 ARG 72 748 LEU 73 749 VAL 74 750 ASN 75 751 GLY 76 752 SER 77 753 LEU 78 754 ALA 79 755 LEU 80 756 ILE 81 757 TRP 82 758 ASP 83 759 ASP 84 760 LEU 85 761 ARG 86 762 SER 87 763 LEU 88 764 SER 89 765 LEU 90 766 PHE 91 767 SER 92 768 TYR 93 769 HIS 94 770 ARG 95 771 LEU 96 772 ARG 97 773 ASP 98 774 LEU 99 775 LEU 100 776 LEU 101 777 ILE 102 778 VAL 103 779 THR 104 780 ARG 105 781 ILE 106 782 VAL 107 783 GLU 108 784 LEU 109 785 LEU 110 786 GLY 111 787 ARG 112 788 ARG 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 HIV-1 11676 Viruses . Lentivirus HIV-1 'Isolate 92UG024.2' env stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $entity_1 'recombinant technology' . . . BL21(DE3) Plasmid pMM-LR6 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type bicelle _Details '0.7 mM [U-13C; U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.7 mM '[U-13C; U-15N; U-85% 2H]' MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type bicelle _Details '0.8 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-15N; U-2H]' MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type bicelle _Details '1.0 mM [U-13C; U-15N] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type bicelle _Details '0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-15N; U-2H]' MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type bicelle _Details ; 0.5 mM [U-15N; U-2H] HIV-1 gp41 TMD-CT (LLP2), 0.5 mM [U-13C] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM [U-13C] MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' 'HIV-1 gp41 TMD-CT (LLP2)' 0.5 mM '[U-15N; U-2H]' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type bicelle _Details '0.5 mM [U-15N; U-85% 2H] HIV-1 gp41 TMD-CT(LLP2), 40 mM MES, 40 mM DMPC, 80 mM DHPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM '[U-15N; U-85% 2H]' MES 40 mM 'natural abundance' DMPC 40 mM 'natural abundance' DHPC 80 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III HD' _Field_strength 600 _Details 'Equipped with a cryogenic probe' save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 750 _Details 'Equipped with a cryogenic probe' save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details 'Equipped with a cryogenic probe' save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 900 _Details 'Equipped with a cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY-HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_TROSY_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCO' _Sample_label $sample_1 save_ save_3D_TROSY_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CA)CO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CA)CO' _Sample_label $sample_1 save_ save_3D_TROSY_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HN(CO)CA' _Sample_label $sample_1 save_ save_3D_TROSY_HNCACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY HNCACB' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY-HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_2 save_ save_3D_15N-edited_NOESY-TROSY-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-TROSY-HSQC' _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_3 save_ save_3D_15N-edited_NOESY-TROSY-HSQC_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-TROSY-HSQC' _Sample_label $sample_3 save_ save_3D_13C-edited_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-edited NOESY' _Sample_label $sample_3 save_ save_2D_1H-15N_TROSY-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_4 save_ save_3D_15N-edited_NOESY-TROSY-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-TROSY-HSQC' _Sample_label $sample_4 save_ save_2D_1H-15N_TROSY-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_15N-edited_NOESY-TROSY-HSQC_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-edited NOESY-TROSY-HSQC' _Sample_label $sample_5 save_ save_2D_1H-15N_TROSY-HSQC_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_J(CH)-modulated_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D J(CH)-modulated NOESY' _Sample_label $sample_5 save_ save_2D_1H-15N_TROSY-HSQC_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY-HSQC' _Sample_label $sample_6 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.7 . pH pressure 1 . atm temperature 308 . 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 TROSY-HSQC' '3D TROSY HNCO' '3D TROSY HNCA' '3D TROSY HN(CA)CO' '3D TROSY HN(CO)CA' '3D TROSY HNCACB' '3D 15N-edited NOESY-TROSY-HSQC' '2D 1H-13C HSQC' '3D 13C-edited NOESY' '3D J(CH)-modulated NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 1 678 2 TRP C C 177.66 0.05 1 2 678 2 TRP CA C 59.68 0.05 1 3 679 3 LEU H H 7.85 0.01 1 4 679 3 LEU C C 178.84 0.05 1 5 679 3 LEU CA C 57.29 0.05 1 6 679 3 LEU N N 119.13 0.03 1 7 680 4 TRP H H 7.87 0.01 1 8 680 4 TRP C C 177.94 0.05 1 9 680 4 TRP CA C 60.9 0.05 1 10 680 4 TRP N N 120 0.03 1 11 681 5 TYR H H 7.76 0.01 1 12 681 5 TYR C C 178.06 0.05 1 13 681 5 TYR CA C 60.69 0.05 1 14 681 5 TYR N N 115.15 0.03 1 15 682 6 ILE H H 8.17 0.01 1 16 682 6 ILE C C 177.24 0.05 1 17 682 6 ILE CA C 64.16 0.05 1 18 682 6 ILE N N 117.54 0.03 1 19 683 7 ARG H H 8.15 0.01 1 20 683 7 ARG C C 177.73 0.05 1 21 683 7 ARG CA C 60 0.05 1 22 683 7 ARG N N 119.46 0.03 1 23 684 8 ILE H H 7.9 0.01 1 24 684 8 ILE C C 177.31 0.05 1 25 684 8 ILE CA C 63.57 0.05 1 26 684 8 ILE N N 116.47 0.03 1 27 685 9 PHE H H 8.29 0.01 1 28 685 9 PHE C C 176.59 0.05 1 29 685 9 PHE CA C 61.52 0.05 1 30 685 9 PHE N N 119.85 0.03 1 31 686 10 ILE H H 8.46 0.01 1 32 686 10 ILE C C 177.65 0.05 1 33 686 10 ILE CA C 64.61 0.05 1 34 686 10 ILE N N 117.48 0.03 1 35 687 11 ILE H H 8.16 0.01 1 36 687 11 ILE C C 178.75 0.05 1 37 687 11 ILE CA C 64.96 0.05 1 38 687 11 ILE N N 119.62 0.03 1 39 688 12 ILE H H 8.55 0.01 1 40 688 12 ILE C C 177.19 0.05 1 41 688 12 ILE CA C 65.52 0.05 1 42 688 12 ILE N N 121.41 0.03 1 43 689 13 VAL H H 8.45 0.01 1 44 689 13 VAL C C 177.98 0.05 1 45 689 13 VAL CA C 66.49 0.05 1 46 689 13 VAL CB C 30.14 0.05 1 47 689 13 VAL N N 118.11 0.03 1 48 690 14 GLY H H 8.94 0.01 1 49 690 14 GLY C C 175.09 0.05 1 50 690 14 GLY CA C 46.94 0.05 1 51 690 14 GLY N N 106.02 0.03 1 52 691 15 SER H H 8.22 0.01 1 53 691 15 SER C C 175.04 0.05 1 54 691 15 SER CA C 63.15 0.05 1 55 691 15 SER N N 117.55 0.03 1 56 692 16 LEU H H 7.99 0.01 1 57 692 16 LEU C C 178.73 0.05 1 58 692 16 LEU CA C 57.74 0.05 1 59 692 16 LEU N N 121.27 0.03 1 60 693 17 ILE H H 8.2 0.01 1 61 693 17 ILE C C 178.03 0.05 1 62 693 17 ILE CA C 64.65 0.05 1 63 693 17 ILE N N 117.99 0.03 1 64 694 18 GLY H H 8.66 0.01 1 65 694 18 GLY C C 174.84 0.05 1 66 694 18 GLY CA C 47.15 0.05 1 67 694 18 GLY N N 106.42 0.03 1 68 695 19 LEU H H 8.56 0.01 1 69 695 19 LEU C C 178 0.05 1 70 695 19 LEU CA C 57.53 0.05 1 71 695 19 LEU N N 120.71 0.03 1 72 696 20 ARG H H 8.06 0.01 1 73 696 20 ARG C C 179.37 0.05 1 74 696 20 ARG CA C 58.29 0.05 1 75 696 20 ARG N N 118.46 0.03 1 76 697 21 ILE H H 8.28 0.01 1 77 697 21 ILE C C 177.29 0.05 1 78 697 21 ILE CA C 64.96 0.05 1 79 697 21 ILE CB C 38.41 0.05 1 80 697 21 ILE N N 119.59 0.03 1 81 698 22 VAL H H 8.38 0.01 1 82 698 22 VAL C C 177.64 0.05 1 83 698 22 VAL CA C 67.04 0.05 1 84 698 22 VAL CB C 31.11 0.05 1 85 698 22 VAL N N 119.43 0.03 1 86 699 23 PHE H H 8.55 0.01 1 87 699 23 PHE C C 177.98 0.05 1 88 699 23 PHE CA C 61.25 0.05 1 89 699 23 PHE CB C 37.72 0.05 1 90 699 23 PHE N N 117.28 0.03 1 91 700 24 ALA H H 8.23 0.01 1 92 700 24 ALA C C 180.38 0.05 1 93 700 24 ALA CA C 54.72 0.05 1 94 700 24 ALA N N 122.71 0.03 1 95 701 25 VAL H H 8.45 0.01 1 96 701 25 VAL C C 177.59 0.05 1 97 701 25 VAL CA C 66.38 0.05 1 98 701 25 VAL N N 118.23 0.03 1 99 702 26 LEU H H 8.47 0.01 1 100 702 26 LEU C C 178.78 0.05 1 101 702 26 LEU CA C 57.7 0.05 1 102 702 26 LEU CB C 40.19 0.05 1 103 702 26 LEU N N 118.86 0.03 1 104 703 27 SER H H 8.18 0.01 1 105 703 27 SER C C 176.79 0.05 1 106 703 27 SER CA C 61.28 0.05 1 107 703 27 SER CB C 64.91 0.05 1 108 703 27 SER N N 113.68 0.03 1 109 704 28 LEU H H 7.8 0.01 1 110 704 28 LEU C C 178.46 0.05 1 111 704 28 LEU CA C 57.67 0.05 1 112 704 28 LEU CB C 40.31 0.05 1 113 704 28 LEU N N 122.31 0.03 1 114 705 29 VAL H H 8.38 0.01 1 115 705 29 VAL C C 177.43 0.05 1 116 705 29 VAL CA C 66.04 0.05 1 117 705 29 VAL CB C 30.38 0.05 1 118 705 29 VAL N N 117.68 0.03 1 119 706 30 ASN H H 8.2 0.01 1 120 706 30 ASN C C 176.99 0.05 1 121 706 30 ASN CA C 55.83 0.05 1 122 706 30 ASN N N 116.75 0.03 1 123 707 31 ARG H H 7.98 0.01 1 124 707 31 ARG C C 178.99 0.05 1 125 707 31 ARG CA C 58.43 0.05 1 126 707 31 ARG N N 118.58 0.03 1 127 708 32 VAL H H 8.2 0.01 1 128 708 32 VAL C C 178.3 0.05 1 129 708 32 VAL CA C 64.72 0.05 1 130 708 32 VAL CB C 30.65 0.05 1 131 708 32 VAL N N 118.8 0.03 1 132 709 33 ARG H H 8.25 0.01 1 133 709 33 ARG C C 177.35 0.05 1 134 709 33 ARG CA C 58.05 0.05 1 135 709 33 ARG N N 119.5 0.03 1 136 710 34 GLN H H 7.83 0.01 1 137 710 34 GLN C C 176.67 0.05 1 138 710 34 GLN CA C 56.21 0.05 1 139 710 34 GLN CB C 28.43 0.05 1 140 710 34 GLN N N 116.42 0.03 1 141 711 35 GLY H H 7.92 0.01 1 142 711 35 GLY C C 173.73 0.05 1 143 711 35 GLY CA C 44.93 0.05 1 144 711 35 GLY N N 106.6 0.03 1 145 712 36 TYR H H 7.92 0.01 1 146 712 36 TYR C C 175.02 0.05 1 147 712 36 TYR CA C 57.46 0.05 1 148 712 36 TYR CB C 38.04 0.05 1 149 712 36 TYR N N 120.02 0.03 1 150 713 37 SER H H 8.02 0.01 1 151 713 37 SER C C 173 0.05 1 152 713 37 SER CA C 55.34 0.05 1 153 713 37 SER N N 117.99 0.03 1 154 714 38 PRO C C 176.62 0.05 1 155 714 38 PRO CA C 63.15 0.05 1 156 714 38 PRO CB C 31.02 0.05 1 157 715 39 LEU H H 8.01 0.01 1 158 715 39 LEU C C 177.12 0.05 1 159 715 39 LEU CA C 54.72 0.05 1 160 715 39 LEU CB C 40.53 0.05 1 161 715 39 LEU N N 118.81 0.03 1 162 716 40 SER H H 7.95 0.01 1 163 716 40 SER C C 174.21 0.05 1 164 716 40 SER CA C 58.09 0.05 1 165 716 40 SER CB C 63.18 0.05 1 166 716 40 SER N N 114.64 0.03 1 167 717 41 PHE H H 8.06 0.01 1 168 717 41 PHE C C 175.39 0.05 1 169 717 41 PHE CA C 57.46 0.05 1 170 717 41 PHE CB C 38.33 0.05 1 171 717 41 PHE N N 120.76 0.03 1 172 718 42 GLN H H 8.15 0.01 1 173 718 42 GLN C C 175.83 0.05 1 174 718 42 GLN CA C 55.52 0.05 1 175 718 42 GLN CB C 28.72 0.05 1 176 718 42 GLN N N 119.94 0.03 1 177 719 43 THR H H 8.04 0.01 1 178 719 43 THR CA C 61.73 0.05 1 179 719 43 THR CB C 68.95 0.05 1 180 719 43 THR N N 113.98 0.03 1 181 720 44 HIS C C 174.61 0.05 1 182 720 44 HIS CA C 55.59 0.05 1 183 720 44 HIS CB C 29.94 0.05 1 184 721 45 LEU H H 8.03 0.01 1 185 721 45 LEU CA C 52.32 0.05 1 186 721 45 LEU CB C 40.6 0.05 1 187 721 45 LEU N N 123.72 0.03 1 188 722 46 PRO C C 176.55 0.05 1 189 722 46 PRO CA C 62.43 0.05 1 190 722 46 PRO CB C 30.9 0.05 1 191 723 47 THR H H 8.17 0.01 1 192 723 47 THR CA C 59.3 0.05 1 193 723 47 THR CB C 68.95 0.05 1 194 723 47 THR N N 116.44 0.03 1 195 724 48 PRO C C 176.7 0.05 1 196 724 48 PRO CA C 62.79 0.05 1 197 724 48 PRO CB C 31.23 0.05 1 198 725 49 ARG H H 8.37 0.01 1 199 725 49 ARG C C 176.44 0.05 1 200 725 49 ARG CA C 55.51 0.05 1 201 725 49 ARG CB C 30.18 0.05 1 202 725 49 ARG N N 121.04 0.03 1 203 726 50 GLY H H 8.23 0.01 1 204 726 50 GLY C C 171.92 0.05 1 205 726 50 GLY CA C 44.04 0.05 1 206 726 50 GLY N N 110.02 0.03 1 207 727 51 PRO C C 176.72 0.05 1 208 727 51 PRO CA C 62.84 0.05 1 209 727 51 PRO CB C 31.14 0.05 1 210 728 52 ASP H H 8.38 0.01 1 211 728 52 ASP C C 175.65 0.05 1 212 728 52 ASP CA C 54.07 0.05 1 213 728 52 ASP CB C 40.05 0.05 1 214 728 52 ASP N N 119.29 0.03 1 215 729 53 ARG H H 8.02 0.01 1 216 729 53 ARG C C 174 0.05 1 217 729 53 ARG CA C 53.08 0.05 1 218 729 53 ARG CB C 29.34 0.05 1 219 729 53 ARG N N 120.86 0.03 1 220 730 54 PRO C C 176.84 0.05 1 221 730 54 PRO CA C 62.79 0.05 1 222 730 54 PRO CB C 31.09 0.05 1 223 731 55 GLU H H 8.57 0.01 1 224 731 55 GLU C C 177.03 0.05 1 225 731 55 GLU CA C 56.43 0.05 1 226 731 55 GLU CB C 29.29 0.05 1 227 731 55 GLU N N 120.32 0.03 1 228 732 56 GLY H H 8.36 0.01 1 229 732 56 GLY C C 173.94 0.05 1 230 732 56 GLY CA C 44.91 0.05 1 231 732 56 GLY N N 109.52 0.03 1 232 733 57 ILE H H 7.82 0.01 1 233 733 57 ILE C C 176.16 0.05 1 234 733 57 ILE CA C 60.51 0.05 1 235 733 57 ILE CB C 37.61 0.05 1 236 733 57 ILE N N 119.17 0.03 1 237 734 58 GLU H H 8.49 0.01 1 238 734 58 GLU C C 176.36 0.05 1 239 734 58 GLU CA C 56.11 0.05 1 240 734 58 GLU CB C 29.31 0.05 1 241 734 58 GLU N N 124.32 0.03 1 242 735 59 GLU H H 8.38 0.01 1 243 735 59 GLU C C 176.48 0.05 1 244 735 59 GLU CA C 56.11 0.05 1 245 735 59 GLU CB C 29.46 0.05 1 246 735 59 GLU N N 121.83 0.03 1 247 736 60 GLU H H 8.47 0.01 1 248 736 60 GLU C C 177.09 0.05 1 249 736 60 GLU CA C 56.32 0.05 1 250 736 60 GLU CB C 29.38 0.05 1 251 736 60 GLU N N 122.08 0.03 1 252 737 61 GLY H H 8.51 0.01 1 253 737 61 GLY C C 174.82 0.05 1 254 737 61 GLY CA C 45.04 0.05 1 255 737 61 GLY N N 109.96 0.03 1 256 738 62 GLY H H 8.27 0.01 1 257 738 62 GLY C C 174.5 0.05 1 258 738 62 GLY CA C 44.95 0.05 1 259 738 62 GLY N N 108.53 0.03 1 260 739 63 GLU H H 8.45 0.01 1 261 739 63 GLU C C 177.1 0.05 1 262 739 63 GLU CA C 56.77 0.05 1 263 739 63 GLU CB C 29.12 0.05 1 264 739 63 GLU N N 120.81 0.03 1 265 740 64 ARG H H 8.35 0.01 1 266 740 64 ARG C C 176.79 0.05 1 267 740 64 ARG CA C 56.51 0.05 1 268 740 64 ARG CB C 29.39 0.05 1 269 740 64 ARG N N 120.77 0.03 1 270 741 65 ASP H H 8.26 0.01 1 271 741 65 ASP C C 176.99 0.05 1 272 741 65 ASP CA C 54.78 0.05 1 273 741 65 ASP CB C 40.05 0.05 1 274 741 65 ASP N N 119.93 0.03 1 275 742 66 ARG H H 8.15 0.01 1 276 742 66 ARG C C 176.74 0.05 1 277 742 66 ARG CA C 57.08 0.05 1 278 742 66 ARG CB C 29.41 0.05 1 279 742 66 ARG N N 120.72 0.03 1 280 743 67 ASP H H 8.17 0.01 1 281 743 67 ASP C C 177.01 0.05 1 282 743 67 ASP CA C 54.99 0.05 1 283 743 67 ASP CB C 40.1 0.05 1 284 743 67 ASP N N 119.34 0.03 1 285 744 68 ARG H H 8.11 0.01 1 286 744 68 ARG C C 177.1 0.05 1 287 744 68 ARG CA C 57.11 0.05 1 288 744 68 ARG CB C 29.36 0.05 1 289 744 68 ARG N N 120.81 0.03 1 290 745 69 SER H H 8.27 0.01 1 291 745 69 SER C C 175.04 0.05 1 292 745 69 SER CA C 59.93 0.05 1 293 745 69 SER N N 115.46 0.03 1 294 746 70 ILE H H 7.99 0.01 1 295 746 70 ILE C C 176.51 0.05 1 296 746 70 ILE CA C 62.04 0.05 1 297 746 70 ILE CB C 37.41 0.05 1 298 746 70 ILE N N 121.33 0.03 1 299 747 71 ARG H H 8.11 0.01 1 300 747 71 ARG C C 177.55 0.05 1 301 747 71 ARG CA C 56.91 0.05 1 302 747 71 ARG N N 122.07 0.03 1 303 748 72 LEU H H 8.19 0.01 1 304 748 72 LEU C C 178.21 0.05 1 305 748 72 LEU CA C 56.06 0.05 1 306 748 72 LEU N N 121.27 0.03 1 307 749 73 VAL H H 8.08 0.01 1 308 749 73 VAL C C 176.37 0.05 1 309 749 73 VAL CA C 63.71 0.05 1 310 749 73 VAL N N 119.01 0.03 1 311 750 74 ASN H H 8.49 0.01 1 312 750 74 ASN C C 176.84 0.05 1 313 750 74 ASN CA C 54.41 0.05 1 314 750 74 ASN CB C 37.46 0.05 1 315 750 74 ASN N N 119.83 0.03 1 316 751 75 GLY H H 8.41 0.01 1 317 751 75 GLY C C 175.14 0.05 1 318 751 75 GLY CA C 45.83 0.05 1 319 751 75 GLY N N 107.71 0.03 1 320 752 76 SER H H 8.11 0.01 1 321 752 76 SER C C 175.6 0.05 1 322 752 76 SER CA C 60.55 0.05 1 323 752 76 SER N N 116.65 0.03 1 324 753 77 LEU H H 8.35 0.01 1 325 753 77 LEU C C 177.82 0.05 1 326 753 77 LEU CA C 56.8 0.05 1 327 753 77 LEU N N 121.81 0.03 1 328 754 78 ALA H H 8.02 0.01 1 329 754 78 ALA C C 179.36 0.05 1 330 754 78 ALA CA C 54.3 0.05 1 331 754 78 ALA CB C 18.34 0.05 1 332 754 78 ALA N N 120.12 0.03 1 333 755 79 LEU H H 7.62 0.01 1 334 755 79 LEU C C 178.83 0.05 1 335 755 79 LEU CA C 56.77 0.05 1 336 755 79 LEU CB C 40.65 0.05 1 337 755 79 LEU N N 117.6 0.03 1 338 756 80 ILE H H 7.79 0.01 1 339 756 80 ILE C C 177.24 0.05 1 340 756 80 ILE CA C 63.15 0.05 1 341 756 80 ILE N N 117.74 0.03 1 342 757 81 TRP H H 8.25 0.01 1 343 757 81 TRP C C 177.2 0.05 1 344 757 81 TRP CA C 59.16 0.05 1 345 757 81 TRP N N 120.54 0.03 1 346 758 82 ASP H H 8.2 0.01 1 347 758 82 ASP C C 178.66 0.05 1 348 758 82 ASP CA C 57.08 0.05 1 349 758 82 ASP CB C 39.87 0.05 1 350 758 82 ASP N N 117.62 0.03 1 351 759 83 ASP H H 7.99 0.01 1 352 759 83 ASP C C 178.52 0.05 1 353 759 83 ASP CA C 56.97 0.05 1 354 759 83 ASP N N 119.78 0.03 1 355 760 84 LEU H H 8.31 0.01 1 356 760 84 LEU CA C 56.91 0.05 1 357 760 84 LEU N N 119.92 0.03 1 358 761 85 ARG C C 177.77 0.05 1 359 762 86 SER H H 7.9 0.01 1 360 762 86 SER C C 175.12 0.05 1 361 762 86 SER CA C 60.06 0.05 1 362 762 86 SER N N 114 0.03 1 363 763 87 LEU H H 7.95 0.01 1 364 763 87 LEU C C 178.25 0.05 1 365 763 87 LEU CA C 56.38 0.05 1 366 763 87 LEU N N 121.51 0.03 1 367 764 88 SER H H 8.31 0.01 1 368 764 88 SER CA C 60.31 0.05 1 369 764 88 SER N N 116.38 0.03 1 370 769 93 HIS H H 7.98 0.01 1 371 769 93 HIS C C 177.39 0.05 1 372 769 93 HIS CA C 58.81 0.05 1 373 769 93 HIS N N 118.62 0.03 1 374 770 94 ARG H H 7.73 0.01 1 375 770 94 ARG C C 178.2 0.05 1 376 770 94 ARG CA C 57.01 0.05 1 377 770 94 ARG N N 117.15 0.03 1 378 771 95 LEU H H 7.98 0.01 1 379 771 95 LEU C C 178.18 0.05 1 380 771 95 LEU CA C 57.29 0.05 1 381 771 95 LEU N N 119.54 0.03 1 382 772 96 ARG H H 8.24 0.01 1 383 772 96 ARG C C 178.16 0.05 1 384 772 96 ARG CA C 59.37 0.05 1 385 772 96 ARG N N 118.51 0.03 1 386 773 97 ASP H H 7.91 0.01 1 387 773 97 ASP C C 178.66 0.05 1 388 773 97 ASP CA C 57.11 0.05 1 389 773 97 ASP CB C 39.24 0.05 1 390 773 97 ASP N N 118.9 0.03 1 391 774 98 LEU H H 8.01 0.01 1 392 774 98 LEU C C 178.35 0.05 1 393 774 98 LEU CA C 57.29 0.05 1 394 774 98 LEU CB C 40.14 0.05 1 395 774 98 LEU N N 119.56 0.03 1 396 775 99 LEU H H 8.36 0.01 1 397 775 99 LEU C C 179.56 0.05 1 398 775 99 LEU CA C 57.46 0.05 1 399 775 99 LEU CB C 39.85 0.05 1 400 775 99 LEU N N 118.29 0.03 1 401 776 100 LEU H H 8.22 0.01 1 402 776 100 LEU C C 179.48 0.05 1 403 776 100 LEU CA C 57.67 0.05 1 404 776 100 LEU N N 121.2 0.03 1 405 777 101 ILE H H 7.91 0.01 1 406 777 101 ILE C C 177.7 0.05 1 407 777 101 ILE CA C 64.65 0.05 1 408 777 101 ILE CB C 36.31 0.05 1 409 777 101 ILE N N 119.61 0.03 1 410 778 102 VAL H H 8.28 0.01 1 411 778 102 VAL C C 177.43 0.05 1 412 778 102 VAL CA C 66.8 0.05 1 413 778 102 VAL CB C 30.48 0.05 1 414 778 102 VAL N N 118.07 0.03 1 415 779 103 THR H H 8.33 0.01 1 416 779 103 THR C C 176.28 0.05 1 417 779 103 THR CA C 66.8 0.05 1 418 779 103 THR N N 113.53 0.03 1 419 780 104 ARG H H 7.88 0.01 1 420 780 104 ARG C C 178.76 0.05 1 421 780 104 ARG CA C 57.88 0.05 1 422 780 104 ARG CB C 28.68 0.05 1 423 780 104 ARG N N 120.76 0.03 1 424 781 105 ILE H H 8.13 0.01 1 425 781 105 ILE C C 177.22 0.05 1 426 781 105 ILE CA C 65.03 0.05 1 427 781 105 ILE CB C 36.28 0.05 1 428 781 105 ILE N N 119.23 0.03 1 429 782 106 VAL H H 8.27 0.01 1 430 782 106 VAL C C 178.42 0.05 1 431 782 106 VAL CA C 66.59 0.05 1 432 782 106 VAL N N 118.57 0.03 1 433 783 107 GLU H H 8.08 0.01 1 434 783 107 GLU C C 179.22 0.05 1 435 783 107 GLU CA C 58.85 0.05 1 436 783 107 GLU CB C 28.7 0.05 1 437 783 107 GLU N N 119.33 0.03 1 438 784 108 LEU H H 7.97 0.01 1 439 784 108 LEU C C 178.99 0.05 1 440 784 108 LEU CA C 57.01 0.05 1 441 784 108 LEU CB C 41.26 0.05 1 442 784 108 LEU N N 119.1 0.03 1 443 785 109 LEU H H 8.06 0.01 1 444 785 109 LEU C C 177.87 0.05 1 445 785 109 LEU CA C 55.79 0.05 1 446 785 109 LEU CB C 40.8 0.05 1 447 785 109 LEU N N 116.6 0.03 1 448 786 110 GLY H H 7.87 0.01 1 449 786 110 GLY C C 173.9 0.05 1 450 786 110 GLY CA C 45.03 0.05 1 451 786 110 GLY N N 104.99 0.03 1 452 787 111 ARG H H 7.66 0.01 1 453 787 111 ARG C C 175.23 0.05 1 454 787 111 ARG CA C 55.76 0.05 1 455 787 111 ARG CB C 29.46 0.05 1 456 787 111 ARG N N 119.88 0.03 1 457 788 112 ARG H H 7.84 0.01 1 458 788 112 ARG CA C 56.84 0.05 1 459 788 112 ARG CB C 30.5 0.05 1 460 788 112 ARG N N 126.72 0.03 1 stop_ save_