data_25920 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Integrin alphaIIb-beta3(A711P) Transmembrane Complex ; _BMRB_accession_number 25920 _BMRB_flat_file_name bmr25920.str _Entry_type original _Submission_date 2015-12-14 _Accession_date 2015-12-14 _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 Schmidt Thomas . . 2 Situ Alan J. . 3 Ulmer Tobias S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 116 "13C chemical shifts" 219 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-28 original BMRB . stop_ _Original_release_date 2016-07-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural and thermodynamic basis of proline-induced transmembrane complex stabilization ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27436065 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Thomas . . 2 Situ Alan J. . 3 Ulmer Tobias S. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 6 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29809 _Page_last 29809 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Integrin alphaIIb-beta3(A711P) Transmembrane Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4783.942 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 42 _Mol_residue_sequence ; GALEERCIPIWWVLVGVLGG LLLLTILVLAMWKVGFFKRN RP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 957 GLY 2 958 ALA 3 959 LEU 4 960 GLU 5 961 GLU 6 962 ARG 7 963 CYS 8 964 ILE 9 965 PRO 10 966 ILE 11 967 TRP 12 968 TRP 13 969 VAL 14 970 LEU 15 971 VAL 16 972 GLY 17 973 VAL 18 974 LEU 19 975 GLY 20 976 GLY 21 977 LEU 22 978 LEU 23 979 LEU 24 980 LEU 25 981 THR 26 982 ILE 27 983 LEU 28 984 VAL 29 985 LEU 30 986 ALA 31 987 MET 32 988 TRP 33 989 LYS 34 990 VAL 35 991 GLY 36 992 PHE 37 993 PHE 38 994 LYS 39 995 ARG 40 996 ASN 41 997 ARG 42 998 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 4744.895 _Mol_thiol_state 'all disulfide bound' _Details . _Residue_count 43 _Mol_residue_sequence ; GESPKCPDILVVLLSVMGAI LLIGLAPLLIWKLLITIHDR KEF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 685 GLY 2 686 GLU 3 687 SER 4 688 PRO 5 689 LYS 6 690 CYS 7 691 PRO 8 692 ASP 9 693 ILE 10 694 LEU 11 695 VAL 12 696 VAL 13 697 LEU 14 698 LEU 15 699 SER 16 700 VAL 17 701 MET 18 702 GLY 19 703 ALA 20 704 ILE 21 705 LEU 22 706 LEU 23 707 ILE 24 708 GLY 25 709 LEU 26 710 ALA 27 711 PRO 28 712 LEU 29 713 LEU 30 714 ILE 31 715 TRP 32 716 LYS 33 717 LEU 34 718 LEU 35 719 ILE 36 720 THR 37 721 ILE 38 722 HIS 39 723 ASP 40 724 ARG 41 725 LYS 42 726 GLU 43 727 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 $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens 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' . Escherichia coli . pET44-GB3-aIIb $entity_2 'recombinant technology' . Escherichia coli . pET44-GB3-b3(A711P) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-15N; U-2H]' $entity_2 0.8 mM 'natural abundance' DHPC 350 mM 'natural abundance' DMPC 105 mM 'natural abundance' NaH2PO4/Na2HPO4 25 mM 'natural abundance' NaN3 0.02 '% w/v' 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM 'natural abundance' $entity_2 0.8 mM '[U-15N; U-2H]' DHPC 350 mM 'natural abundance' DMPC 105 mM 'natural abundance' NaH2PO4/Na2HPO4 25 mM 'natural abundance' NaN3 0.02 '% w/v' 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N; 80% 2H]' $entity_2 0.8 mM '[U-99% 13C; U-99% 15N; 80% 2H]' DHPC 350 mM 'natural abundance' DMPC 105 mM 'natural abundance' NaH2PO4/Na2HPO4 25 mM 'natural abundance' NaN3 0.02 '% w/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; 350 mM 1,2-dihexanoyl-sn-glycero-3-phospho choline (DHPC), 105 mM 1,2-dimyristoyl-sn-glycero-3-phospho choline (DMPC), 6% D2O, 0.02% w/v NaN3, 25 mM NaH2PO4/Na2HPO4, pH 7.4. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.4 . pH pressure 1 . atm temperature 313 . 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 water C 13 protons ppm 4.629 internal indirect . . . 0.25144954 water H 1 protons ppm 4.629 internal direct . . . 1 water N 15 protons ppm 4.629 internal indirect . . . 0.101329 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_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity_2 _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 1 688 4 PRO C C 176.506 0.3 1 2 688 4 PRO CA C 62.730 0.3 1 3 688 4 PRO CB C 31.018 0.3 1 4 689 5 LYS H H 8.314 0.020 1 5 689 5 LYS C C 176.390 0.3 1 6 689 5 LYS CA C 55.532 0.3 1 7 689 5 LYS CB C 31.807 0.3 1 8 689 5 LYS N N 121.996 0.3 1 9 690 6 CYS H H 8.292 0.020 1 10 690 6 CYS CA C 51.985 0.3 1 11 690 6 CYS CB C 37.745 0.3 1 12 690 6 CYS N N 121.169 0.3 1 13 691 7 PRO C C 175.146 0.3 1 14 691 7 PRO CA C 61.839 0.3 1 15 691 7 PRO CB C 31.018 0.3 1 16 692 8 ASP H H 8.335 0.020 1 17 692 8 ASP CA C 53.824 0.3 1 18 692 8 ASP CB C 42.265 0.3 1 19 692 8 ASP N N 121.007 0.3 1 20 693 9 ILE H H 8.175 0.020 1 21 693 9 ILE HG12 H 0.415 0.020 2 22 693 9 ILE HG13 H 0.971 0.020 2 23 693 9 ILE HD1 H 0.263 0.020 1 24 693 9 ILE C C 176.506 0.3 1 25 693 9 ILE CA C 63.763 0.3 1 26 693 9 ILE CB C 36.222 0.3 1 27 693 9 ILE N N 123.096 0.3 1 28 694 10 LEU H H 8.261 0.020 1 29 694 10 LEU C C 178.738 0.3 1 30 694 10 LEU CA C 57.879 0.3 1 31 694 10 LEU CB C 40.268 0.3 1 32 694 10 LEU N N 121.520 0.3 1 33 695 11 VAL H H 7.333 0.020 1 34 695 11 VAL C C 179.238 0.3 1 35 695 11 VAL CA C 65.997 0.3 1 36 695 11 VAL CB C 30.335 0.3 1 37 695 11 VAL N N 117.557 0.3 1 38 696 12 VAL H H 7.798 0.020 1 39 696 12 VAL C C 177.074 0.3 1 40 696 12 VAL CA C 66.931 0.3 1 41 696 12 VAL CB C 30.410 0.3 1 42 696 12 VAL N N 121.660 0.3 1 43 697 13 LEU H H 8.548 0.020 1 44 697 13 LEU HD1 H 0.917 0.020 1 45 697 13 LEU C C 179.066 0.3 1 46 697 13 LEU CA C 58.507 0.3 1 47 697 13 LEU CB C 41.122 0.3 1 48 697 13 LEU N N 118.438 0.3 1 49 698 14 LEU H H 8.365 0.020 1 50 698 14 LEU C C 179.020 0.3 1 51 698 14 LEU CA C 57.671 0.3 1 52 698 14 LEU CB C 40.704 0.3 1 53 698 14 LEU N N 116.208 0.3 1 54 699 15 SER H H 7.938 0.020 1 55 699 15 SER HG H 4.132 0.020 1 56 699 15 SER C C 175.402 0.3 1 57 699 15 SER CA C 63.067 0.3 1 58 699 15 SER CB C 62.143 0.3 1 59 699 15 SER N N 115.394 0.3 1 60 700 16 VAL H H 8.102 0.020 1 61 700 16 VAL HA H 3.830 0.020 1 62 700 16 VAL HG1 H 1.069 0.020 1 63 700 16 VAL HG2 H 0.917 0.020 1 64 700 16 VAL C C 177.250 0.3 1 65 700 16 VAL CA C 66.528 0.3 1 66 700 16 VAL CB C 31.037 0.3 1 67 700 16 VAL N N 120.919 0.3 1 68 701 17 MET H H 8.277 0.020 1 69 701 17 MET HA H 3.777 0.020 1 70 701 17 MET HB2 H 2.210 0.020 2 71 701 17 MET HB3 H 2.084 0.020 2 72 701 17 MET HG2 H 2.920 0.020 2 73 701 17 MET HG3 H 2.686 0.020 2 74 701 17 MET HE H 1.842 0.020 1 75 701 17 MET C C 178.321 0.3 1 76 701 17 MET CA C 60.168 0.3 1 77 701 17 MET CB C 33.023 0.3 1 78 701 17 MET N N 116.940 0.3 1 79 702 18 GLY H H 8.618 0.020 1 80 702 18 GLY C C 174.150 0.3 1 81 702 18 GLY CA C 46.880 0.3 1 82 702 18 GLY N N 104.937 0.3 1 83 703 19 ALA H H 8.145 0.020 1 84 703 19 ALA C C 178.635 0.3 1 85 703 19 ALA CA C 55.293 0.3 1 86 703 19 ALA CB C 17.295 0.3 1 87 703 19 ALA N N 123.031 0.3 1 88 704 20 ILE H H 7.751 0.020 1 89 704 20 ILE HA H 3.840 0.020 1 90 704 20 ILE HB H 2.100 0.020 1 91 704 20 ILE HG12 H 1.529 0.020 2 92 704 20 ILE HG13 H 1.016 0.020 2 93 704 20 ILE HG2 H 0.930 0.020 1 94 704 20 ILE C C 177.070 0.3 1 95 704 20 ILE CA C 63.083 0.3 1 96 704 20 ILE CB C 35.583 0.3 1 97 704 20 ILE N N 116.294 0.3 1 98 705 21 LEU H H 7.905 0.020 1 99 705 21 LEU C C 175.688 0.3 1 100 705 21 LEU CA C 57.868 0.3 1 101 705 21 LEU CB C 40.877 0.3 1 102 705 21 LEU N N 118.360 0.3 1 103 706 22 LEU H H 8.080 0.020 1 104 706 22 LEU C C 178.045 0.3 1 105 706 22 LEU CA C 58.047 0.3 1 106 706 22 LEU CB C 40.861 0.3 1 107 706 22 LEU N N 117.298 0.3 1 108 707 23 ILE H H 8.098 0.020 1 109 707 23 ILE C C 175.428 0.3 1 110 707 23 ILE CA C 64.284 0.3 1 111 707 23 ILE CB C 36.628 0.3 1 112 707 23 ILE N N 116.994 0.3 1 113 708 24 GLY H H 7.971 0.020 1 114 708 24 GLY C C 173.914 0.3 1 115 708 24 GLY CA C 46.083 0.3 1 116 708 24 GLY N N 101.680 0.3 1 117 709 25 LEU H H 8.146 0.020 1 118 709 25 LEU C C 179.854 0.3 1 119 709 25 LEU CA C 55.925 0.3 1 120 709 25 LEU CB C 41.906 0.3 1 121 709 25 LEU N N 115.651 0.3 1 122 710 26 ALA H H 8.195 0.020 1 123 710 26 ALA CA C 57.153 0.3 1 124 710 26 ALA CB C 14.697 0.3 1 125 710 26 ALA N N 120.268 0.3 1 126 711 27 PRO C C 177.622 0.3 1 127 711 27 PRO CA C 65.801 0.3 1 128 711 27 PRO CB C 30.240 0.3 1 129 712 28 LEU H H 6.857 0.020 1 130 712 28 LEU HB2 H 1.530 0.020 1 131 712 28 LEU HB3 H 1.530 0.020 1 132 712 28 LEU HD1 H 0.991 0.020 1 133 712 28 LEU C C 177.981 0.3 1 134 712 28 LEU CA C 57.545 0.3 1 135 712 28 LEU CB C 40.338 0.3 1 136 712 28 LEU N N 114.926 0.3 1 137 713 29 LEU H H 8.179 0.020 1 138 713 29 LEU C C 178.520 0.3 1 139 713 29 LEU CA C 57.493 0.3 1 140 713 29 LEU CB C 40.516 0.3 1 141 713 29 LEU N N 118.583 0.3 1 142 714 30 ILE H H 8.251 0.020 1 143 714 30 ILE C C 177.109 0.3 1 144 714 30 ILE CA C 64.887 0.3 1 145 714 30 ILE CB C 36.367 0.3 1 146 714 30 ILE N N 118.622 0.3 1 147 715 31 TRP H H 8.454 0.020 1 148 715 31 TRP HE1 H 10.359 0.020 1 149 715 31 TRP C C 176.057 0.3 1 150 715 31 TRP CA C 62.174 0.3 1 151 715 31 TRP CB C 27.735 0.3 1 152 715 31 TRP N N 120.564 0.3 1 153 715 31 TRP NE1 N 130.206 0.3 1 154 716 32 LYS H H 8.029 0.020 1 155 716 32 LYS C C 179.200 0.3 1 156 716 32 LYS CA C 56.426 0.3 1 157 716 32 LYS CB C 31.263 0.3 1 158 716 32 LYS N N 117.402 0.3 1 159 717 33 LEU H H 8.219 0.020 1 160 717 33 LEU C C 177.495 0.3 1 161 717 33 LEU CA C 58.089 0.3 1 162 717 33 LEU CB C 40.861 0.3 1 163 717 33 LEU N N 121.953 0.3 1 164 718 34 LEU H H 8.178 0.020 1 165 718 34 LEU C C 179.392 0.3 1 166 718 34 LEU CA C 57.697 0.3 1 167 718 34 LEU CB C 40.465 0.3 1 168 718 34 LEU N N 117.756 0.3 1 169 719 35 ILE H H 8.399 0.020 1 170 719 35 ILE C C 177.301 0.3 1 171 719 35 ILE CA C 62.195 0.3 1 172 719 35 ILE CB C 36.222 0.3 1 173 719 35 ILE N N 118.051 0.3 1 174 720 36 THR H H 7.471 0.020 1 175 720 36 THR C C 176.441 0.3 1 176 720 36 THR CA C 66.227 0.3 1 177 720 36 THR CB C 67.965 0.3 1 178 720 36 THR N N 118.152 0.3 1 179 721 37 ILE H H 7.610 0.020 1 180 721 37 ILE C C 177.660 0.3 1 181 721 37 ILE CA C 64.257 0.3 1 182 721 37 ILE CB C 37.132 0.3 1 183 721 37 ILE N N 120.203 0.3 1 184 722 38 HIS H H 8.088 0.020 1 185 722 38 HIS C C 176.762 0.3 1 186 722 38 HIS CA C 58.949 0.3 1 187 722 38 HIS CB C 29.575 0.3 1 188 722 38 HIS N N 119.512 0.3 1 189 723 39 ASP H H 8.244 0.020 1 190 723 39 ASP C C 176.944 0.3 1 191 723 39 ASP CA C 55.243 0.3 1 192 723 39 ASP CB C 39.801 0.3 1 193 723 39 ASP N N 118.601 0.3 1 194 724 40 ARG H H 7.526 0.020 1 195 724 40 ARG C C 176.300 0.3 1 196 724 40 ARG CA C 56.206 0.3 1 197 724 40 ARG CB C 29.524 0.3 1 198 724 40 ARG N N 119.613 0.3 1 199 725 41 LYS H H 7.796 0.020 1 200 725 41 LYS C C 176.133 0.3 1 201 725 41 LYS CA C 56.260 0.3 1 202 725 41 LYS CB C 31.692 0.3 1 203 725 41 LYS N N 120.929 0.3 1 204 726 42 GLU H H 8.033 0.020 1 205 726 42 GLU C C 175.122 0.3 1 206 726 42 GLU CA C 56.051 0.3 1 207 726 42 GLU CB C 29.574 0.3 1 208 726 42 GLU N N 121.203 0.3 1 209 727 43 PHE H H 7.558 0.020 1 210 727 43 PHE CA C 58.633 0.3 1 211 727 43 PHE CB C 39.684 0.3 1 212 727 43 PHE N N 125.251 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCACB' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_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 1 958 2 ALA C C 178.020 0.3 1 2 958 2 ALA CA C 52.796 0.3 1 3 958 2 ALA CB C 18.300 0.3 1 4 959 3 LEU H H 8.269 0.020 1 5 959 3 LEU C C 177.442 0.3 1 6 959 3 LEU CA C 55.219 0.3 1 7 959 3 LEU CB C 40.741 0.3 1 8 959 3 LEU N N 119.898 0.3 1 9 960 4 GLU H H 8.187 0.020 1 10 960 4 GLU C C 176.762 0.3 1 11 960 4 GLU CA C 56.565 0.3 1 12 960 4 GLU CB C 29.284 0.3 1 13 960 4 GLU N N 121.115 0.3 1 14 961 5 GLU H H 8.176 0.020 1 15 961 5 GLU C C 176.416 0.3 1 16 961 5 GLU CA C 56.534 0.3 1 17 961 5 GLU CB C 29.320 0.3 1 18 961 5 GLU N N 122.101 0.3 1 19 962 6 ARG H H 8.093 0.020 1 20 962 6 ARG CA C 55.423 0.3 1 21 962 6 ARG CB C 29.494 0.3 1 22 962 6 ARG N N 120.153 0.3 1 23 965 9 PRO C C 178.199 0.3 1 24 965 9 PRO CA C 61.635 0.3 1 25 965 9 PRO CB C 30.913 0.3 1 26 966 10 ILE H H 8.626 0.020 1 27 966 10 ILE C C 177.981 0.3 1 28 966 10 ILE CA C 63.074 0.3 1 29 966 10 ILE CB C 36.379 0.3 1 30 966 10 ILE N N 123.797 0.3 1 31 967 11 TRP H H 8.102 0.020 1 32 967 11 TRP HE1 H 10.461 0.020 1 33 967 11 TRP C C 177.904 0.3 1 34 967 11 TRP CA C 59.579 0.3 1 35 967 11 TRP CB C 27.760 0.3 1 36 967 11 TRP N N 118.415 0.3 1 37 967 11 TRP NE1 N 131.130 0.3 1 38 968 12 TRP H H 7.086 0.020 1 39 968 12 TRP HE1 H 9.830 0.020 1 40 968 12 TRP C C 178.623 0.3 1 41 968 12 TRP CA C 59.133 0.3 1 42 968 12 TRP CB C 28.601 0.3 1 43 968 12 TRP N N 119.656 0.3 1 44 968 12 TRP NE1 N 129.320 0.3 1 45 969 13 VAL H H 7.268 0.020 1 46 969 13 VAL C C 179.226 0.3 1 47 969 13 VAL CA C 65.991 0.3 1 48 969 13 VAL CB C 30.189 0.3 1 49 969 13 VAL N N 117.632 0.3 1 50 970 14 LEU H H 7.967 0.020 1 51 970 14 LEU C C 178.443 0.3 1 52 970 14 LEU CA C 57.976 0.3 1 53 970 14 LEU CB C 40.261 0.3 1 54 970 14 LEU N N 118.274 0.3 1 55 971 15 VAL H H 8.190 0.020 1 56 971 15 VAL C C 177.789 0.3 1 57 971 15 VAL CA C 66.779 0.3 1 58 971 15 VAL CB C 30.036 0.3 1 59 971 15 VAL N N 118.357 0.3 1 60 972 16 GLY H H 8.106 0.020 1 61 972 16 GLY HA2 H 3.802 0.020 1 62 972 16 GLY HA3 H 3.802 0.020 1 63 972 16 GLY C C 175.197 0.3 1 64 972 16 GLY CA C 47.045 0.3 1 65 972 16 GLY N N 107.654 0.3 1 66 973 17 VAL H H 8.539 0.020 1 67 973 17 VAL C C 177.442 0.3 1 68 973 17 VAL CA C 65.833 0.3 1 69 973 17 VAL CB C 30.036 0.3 1 70 973 17 VAL N N 122.953 0.3 1 71 974 18 LEU H H 8.165 0.020 1 72 974 18 LEU C C 178.789 0.3 1 73 974 18 LEU CA C 57.845 0.3 1 74 974 18 LEU CB C 40.414 0.3 1 75 974 18 LEU N N 119.306 0.3 1 76 975 19 GLY H H 8.962 0.020 1 77 975 19 GLY HA2 H 3.649 0.020 1 78 975 19 GLY HA3 H 3.649 0.020 1 79 975 19 GLY C C 175.171 0.3 1 80 975 19 GLY CA C 47.045 0.3 1 81 975 19 GLY N N 105.435 0.3 1 82 976 20 GLY H H 8.621 0.020 1 83 976 20 GLY HA2 H 3.568 0.020 1 84 976 20 GLY HA3 H 3.568 0.020 1 85 976 20 GLY C C 174.658 0.3 1 86 976 20 GLY CA C 47.176 0.3 1 87 976 20 GLY N N 109.175 0.3 1 88 977 21 LEU H H 8.514 0.020 1 89 977 21 LEU C C 179.944 0.3 1 90 977 21 LEU CA C 57.319 0.3 1 91 977 21 LEU CB C 40.619 0.3 1 92 977 21 LEU N N 121.077 0.3 1 93 978 22 LEU H H 8.406 0.020 1 94 978 22 LEU C C 178.892 0.3 1 95 978 22 LEU CA C 58.055 0.3 1 96 978 22 LEU CB C 40.531 0.3 1 97 978 22 LEU N N 122.623 0.3 1 98 979 23 LEU H H 8.170 0.020 1 99 979 23 LEU CA C 63.928 0.3 1 100 979 23 LEU N N 118.333 0.3 1 101 980 24 LEU H H 8.034 0.020 1 102 980 24 LEU HG H 1.581 0.020 1 103 980 24 LEU HD1 H 0.784 0.020 1 104 980 24 LEU C C 177.429 0.3 1 105 980 24 LEU CA C 57.793 0.3 1 106 980 24 LEU N N 119.572 0.3 1 107 981 25 THR H H 7.933 0.020 1 108 981 25 THR HG1 H 4.096 0.020 1 109 981 25 THR C C 175.813 0.3 1 110 981 25 THR CA C 68.014 0.3 1 111 981 25 THR CB C 67.051 0.3 1 112 981 25 THR N N 115.304 0.3 1 113 982 26 ILE H H 7.786 0.020 1 114 982 26 ILE CA C 64.940 0.3 1 115 982 26 ILE CB C 36.375 0.3 1 116 982 26 ILE N N 119.378 0.3 1 117 983 27 LEU H H 8.231 0.020 1 118 983 27 LEU C C 178.571 0.3 1 119 983 27 LEU CA C 57.871 0.3 1 120 983 27 LEU N N 117.782 0.3 1 121 984 28 VAL H H 8.754 0.020 1 122 984 28 VAL C C 178.450 0.3 1 123 984 28 VAL CA C 66.411 0.3 1 124 984 28 VAL CB C 30.020 0.3 1 125 984 28 VAL N N 119.352 0.3 1 126 985 29 LEU H H 8.312 0.020 1 127 985 29 LEU C C 178.995 0.3 1 128 985 29 LEU CA C 58.108 0.3 1 129 985 29 LEU CB C 40.426 0.3 1 130 985 29 LEU N N 120.871 0.3 1 131 986 30 ALA H H 8.428 0.020 1 132 986 30 ALA C C 179.161 0.3 1 133 986 30 ALA CA C 55.217 0.3 1 134 986 30 ALA CB C 16.998 0.3 1 135 986 30 ALA N N 122.001 0.3 1 136 987 31 MET H H 8.713 0.020 1 137 987 31 MET HE H 1.581 0.020 1 138 987 31 MET C C 177.981 0.3 1 139 987 31 MET CA C 59.080 0.3 1 140 987 31 MET CB C 32.592 0.3 1 141 987 31 MET N N 117.005 0.3 1 142 988 32 TRP H H 9.129 0.020 1 143 988 32 TRP HE1 H 10.386 0.020 1 144 988 32 TRP C C 180.329 0.3 1 145 988 32 TRP CA C 60.026 0.3 1 146 988 32 TRP CB C 27.735 0.3 1 147 988 32 TRP N N 121.552 0.3 1 148 988 32 TRP NE1 N 131.290 0.3 1 149 989 33 LYS H H 8.589 0.020 1 150 989 33 LYS C C 177.930 0.3 1 151 989 33 LYS CA C 57.898 0.3 1 152 989 33 LYS CB C 30.956 0.3 1 153 989 33 LYS N N 121.690 0.3 1 154 990 34 VAL H H 7.814 0.020 1 155 990 34 VAL C C 176.018 0.3 1 156 990 34 VAL CA C 61.261 0.3 1 157 990 34 VAL CB C 30.547 0.3 1 158 990 34 VAL N N 110.495 0.3 1 159 991 35 GLY H H 7.534 0.020 1 160 991 35 GLY C C 176.364 0.3 1 161 991 35 GLY CA C 45.652 0.3 1 162 991 35 GLY N N 107.085 0.3 1 163 992 36 PHE H H 8.361 0.020 1 164 992 36 PHE C C 175.351 0.3 1 165 992 36 PHE CA C 61.130 0.3 1 166 992 36 PHE CB C 40.670 0.3 1 167 992 36 PHE N N 121.077 0.3 1 168 993 37 PHE H H 8.526 0.020 1 169 993 37 PHE HA H 4.725 0.020 1 170 993 37 PHE HB2 H 3.220 0.020 2 171 993 37 PHE HB3 H 3.290 0.020 2 172 993 37 PHE HD1 H 7.336 0.020 1 173 993 37 PHE HD2 H 7.336 0.020 1 174 993 37 PHE HE1 H 7.373 0.020 3 175 993 37 PHE HE2 H 7.365 0.020 3 176 993 37 PHE HZ H 7.105 0.020 1 177 993 37 PHE C C 174.401 0.3 1 178 993 37 PHE CA C 57.503 0.3 1 179 993 37 PHE CB C 37.430 0.3 1 180 993 37 PHE CD1 C 131.960 0.3 1 181 993 37 PHE CE1 C 130.880 0.3 1 182 993 37 PHE CE2 C 132.577 0.3 1 183 993 37 PHE CZ C 130.494 0.3 1 184 993 37 PHE N N 112.017 0.3 1 185 994 38 LYS H H 7.154 0.020 1 186 994 38 LYS C C 176.108 0.3 1 187 994 38 LYS CA C 56.242 0.3 1 188 994 38 LYS CB C 32.122 0.3 1 189 994 38 LYS N N 119.975 0.3 1 190 995 39 ARG H H 8.425 0.020 1 191 995 39 ARG CA C 54.613 0.3 1 192 995 39 ARG CB C 31.386 0.3 1 193 995 39 ARG N N 122.652 0.3 1 194 996 40 ASN C C 174.247 0.3 1 195 996 40 ASN CB C 38.166 0.3 1 196 997 41 ARG H H 7.946 0.020 1 197 997 41 ARG CA C 53.089 0.3 1 198 997 41 ARG CB C 29.599 0.3 1 199 997 41 ARG N N 122.346 0.3 1 stop_ save_