data_30500 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a protein complex ; _BMRB_accession_number 30500 _BMRB_flat_file_name bmr30500.str _Entry_type original _Submission_date 2018-07-20 _Accession_date 2018-07-20 _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 Buel G. R. . 2 Walters K. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 615 "13C chemical shifts" 431 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-11-12 original BMRB . stop_ _Original_release_date 2018-07-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of a protein complex ; _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 Buel G. R. . 2 Walters K. J. . stop_ _Journal_abbreviation . _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 'Unconventional myosin-VI, Clathrin light chain A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 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 9991.648 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 87 _Mol_residue_sequence ; GPLGSRPKMTPEQMAKEMSE FLSRGPAVLATKAAAGTKKY DLSKWKYAELRDTINTSCDI ELLAACREEFHRRLKVYHAW KSKNKKR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1045 GLY 2 1046 PRO 3 1047 LEU 4 1048 GLY 5 1049 SER 6 1050 ARG 7 1051 PRO 8 1052 LYS 9 1053 MET 10 1054 THR 11 1055 PRO 12 1056 GLU 13 1057 GLN 14 1058 MET 15 1059 ALA 16 1060 LYS 17 1061 GLU 18 1062 MET 19 1063 SER 20 1064 GLU 21 1065 PHE 22 1066 LEU 23 1067 SER 24 1068 ARG 25 1069 GLY 26 1070 PRO 27 1071 ALA 28 1072 VAL 29 1073 LEU 30 1074 ALA 31 1075 THR 32 1076 LYS 33 1077 ALA 34 1078 ALA 35 1079 ALA 36 1080 GLY 37 1081 THR 38 1082 LYS 39 1083 LYS 40 1084 TYR 41 1085 ASP 42 1086 LEU 43 1087 SER 44 1088 LYS 45 1089 TRP 46 1090 LYS 47 1091 TYR 48 1092 ALA 49 1093 GLU 50 1094 LEU 51 1095 ARG 52 1096 ASP 53 1097 THR 54 1098 ILE 55 1099 ASN 56 1100 THR 57 1101 SER 58 1102 CYS 59 1103 ASP 60 1104 ILE 61 1105 GLU 62 1106 LEU 63 1107 LEU 64 1108 ALA 65 1109 ALA 66 1110 CYS 67 1111 ARG 68 1112 GLU 69 1113 GLU 70 1114 PHE 71 1115 HIS 72 1116 ARG 73 1117 ARG 74 1118 LEU 75 1119 LYS 76 1120 VAL 77 1121 TYR 78 1122 HIS 79 1123 ALA 80 1124 TRP 81 1125 LYS 82 1126 SER 83 1127 LYS 84 1128 ASN 85 1129 LYS 86 1130 LYS 87 1131 ARG 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 2373.528 _Mol_thiol_state 'not present' _Details . _Residue_count 24 _Mol_residue_sequence ; GPLGSPEFIENDEAFAILDG GAPG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 38 GLY 2 39 PRO 3 40 LEU 4 41 GLY 5 42 SER 6 43 PRO 7 44 GLU 8 45 PHE 9 46 ILE 10 47 GLU 11 48 ASN 12 49 ASP 13 50 GLU 14 51 ALA 15 52 PHE 16 53 ALA 17 54 ILE 18 55 LEU 19 56 ASP 20 57 GLY 21 58 GLY 22 59 ALA 23 60 PRO 24 61 GLY 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'MYO6, KIAA0389' $entity_2 Human 9606 Eukaryota Metazoa Homo sapiens CLTA 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 . . $entity_2 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.36 mM [U-13C; U-15N] Myosin VI 1050-1131, 0.36 mM None Clathrin Light Chain Alpha 46-61, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.36 mM '[U-13C; U-15N]' $entity_2 0.36 mM 'natural abundance' NaCl 50 mM 'natural abundance' NaPO4 20 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.4 mM None Myosin VI 1050-1131, 0.4 mM [U-13C; U-15N] Clathrin Light Chain Alpha 46-61, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.4 mM 'natural abundance' $entity_2 0.4 mM '[U-13C; U-15N]' NaCl 50 mM 'natural abundance' NaPO4 20 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 NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 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 TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_6 _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 AvanceIII _Field_strength 850 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCACB_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_half-filtered_3D_1H-13C_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'half-filtered 3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_half-filtered_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'half-filtered 3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 70 . mM pH 6.5 . pH pressure 760 . mmHg temperature 283.2 . 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 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_1 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts were assigned manually' loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HNCO' '3D HNCACB' 'half-filtered 3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1050 6 ARG H H 8.437 0.01 1 2 1050 6 ARG HA H 4.604 0.01 1 3 1050 6 ARG HB2 H 1.807 0.01 2 4 1050 6 ARG HB3 H 1.707 0.01 2 5 1050 6 ARG HG2 H 1.65 0.01 2 6 1050 6 ARG HG3 H 1.65 0.01 2 7 1050 6 ARG HD2 H 3.143 0.01 2 8 1050 6 ARG HD3 H 3.143 0.01 2 9 1050 6 ARG HE H 7.274 0.01 1 10 1050 6 ARG CA C 53.993 0.15 1 11 1050 6 ARG CB C 30.128 0.15 1 12 1050 6 ARG CG C 26.785 0.15 1 13 1050 6 ARG CD C 43.347 0.15 1 14 1050 6 ARG N N 124.063 0.2 1 15 1050 6 ARG NE N 84.46 0.2 1 16 1051 7 PRO HA H 4.365 0.01 1 17 1051 7 PRO HB2 H 2.253 0.01 2 18 1051 7 PRO HB3 H 1.818 0.01 2 19 1051 7 PRO HG2 H 1.908 0.01 2 20 1051 7 PRO HG3 H 1.908 0.01 2 21 1051 7 PRO HD2 H 3.781 0.01 2 22 1051 7 PRO HD3 H 3.5 0.01 2 23 1051 7 PRO C C 176.548 0.15 1 24 1051 7 PRO CA C 62.882 0.15 1 25 1051 7 PRO CB C 32.194 0.15 1 26 1051 7 PRO CG C 27.252 0.15 1 27 1051 7 PRO CD C 50.624 0.15 1 28 1052 8 LYS H H 8.529 0.01 1 29 1052 8 LYS HA H 4.274 0.01 1 30 1052 8 LYS HB2 H 1.814 0.01 2 31 1052 8 LYS HB3 H 1.736 0.01 2 32 1052 8 LYS HG2 H 1.407 0.01 2 33 1052 8 LYS HG3 H 1.407 0.01 2 34 1052 8 LYS HD2 H 1.652 0.01 2 35 1052 8 LYS HD3 H 1.652 0.01 2 36 1052 8 LYS HE2 H 2.96 0.01 2 37 1052 8 LYS HE3 H 2.96 0.01 2 38 1052 8 LYS C C 176.603 0.15 1 39 1052 8 LYS CA C 56.26 0.15 1 40 1052 8 LYS CB C 32.741 0.15 1 41 1052 8 LYS CG C 24.71 0.15 1 42 1052 8 LYS CD C 29.148 0.15 1 43 1052 8 LYS CE C 42.091 0.15 1 44 1052 8 LYS N N 122.691 0.2 1 45 1053 9 MET H H 8.584 0.01 1 46 1053 9 MET HA H 4.579 0.01 1 47 1053 9 MET HB2 H 2.092 0.01 2 48 1053 9 MET HB3 H 1.882 0.01 2 49 1053 9 MET HG2 H 2.606 0.01 2 50 1053 9 MET HG3 H 2.512 0.01 2 51 1053 9 MET HE H 1.999 0.01 1 52 1053 9 MET C C 175.859 0.15 1 53 1053 9 MET CA C 55.691 0.15 1 54 1053 9 MET CB C 35.005 0.15 1 55 1053 9 MET CG C 32.248 0.15 1 56 1053 9 MET CE C 16.916 0.15 1 57 1053 9 MET N N 122.777 0.2 1 58 1054 10 THR H H 8.289 0.01 1 59 1054 10 THR HA H 4.783 0.01 1 60 1054 10 THR HB H 4.738 0.01 1 61 1054 10 THR HG1 H 5.698 0.01 1 62 1054 10 THR HG2 H 1.321 0.01 1 63 1054 10 THR CA C 59.397 0.15 1 64 1054 10 THR CB C 68.457 0.15 1 65 1054 10 THR CG2 C 21.967 0.15 1 66 1054 10 THR N N 112.194 0.2 1 67 1055 11 PRO HA H 3.785 0.01 1 68 1055 11 PRO HB2 H 1.861 0.01 2 69 1055 11 PRO HB3 H 1.678 0.01 2 70 1055 11 PRO HG2 H 2.098 0.01 2 71 1055 11 PRO HG3 H 1.029 0.01 2 72 1055 11 PRO HD2 H 3.922 0.01 2 73 1055 11 PRO HD3 H 3.78 0.01 2 74 1055 11 PRO C C 177.094 0.15 1 75 1055 11 PRO CA C 65.603 0.15 1 76 1055 11 PRO CB C 31.619 0.15 1 77 1055 11 PRO CG C 28.119 0.15 1 78 1055 11 PRO CD C 50.397 0.15 1 79 1056 12 GLU H H 8.542 0.01 1 80 1056 12 GLU HA H 3.864 0.01 1 81 1056 12 GLU HB2 H 2.024 0.01 2 82 1056 12 GLU HB3 H 1.911 0.01 2 83 1056 12 GLU HG2 H 2.402 0.01 2 84 1056 12 GLU HG3 H 2.341 0.01 2 85 1056 12 GLU C C 179.469 0.15 1 86 1056 12 GLU CA C 59.862 0.15 1 87 1056 12 GLU CB C 29.042 0.15 1 88 1056 12 GLU CG C 37.216 0.15 1 89 1056 12 GLU N N 114.422 0.2 1 90 1057 13 GLN H H 7.867 0.01 1 91 1057 13 GLN HA H 3.926 0.01 1 92 1057 13 GLN HB2 H 2.28 0.01 2 93 1057 13 GLN HB3 H 1.932 0.01 2 94 1057 13 GLN HG2 H 2.393 0.01 2 95 1057 13 GLN HG3 H 2.393 0.01 2 96 1057 13 GLN HE21 H 6.897 0.01 2 97 1057 13 GLN HE22 H 7.898 0.01 2 98 1057 13 GLN C C 178.791 0.15 1 99 1057 13 GLN CA C 58.475 0.15 1 100 1057 13 GLN CB C 28.119 0.15 1 101 1057 13 GLN CG C 33.684 0.15 1 102 1057 13 GLN N N 120.235 0.2 1 103 1057 13 GLN NE2 N 112.042 0.2 1 104 1058 14 MET H H 7.954 0.01 1 105 1058 14 MET HA H 3.395 0.01 1 106 1058 14 MET HB2 H 1.884 0.01 2 107 1058 14 MET HB3 H 1.296 0.01 2 108 1058 14 MET HG2 H 1.834 0.01 2 109 1058 14 MET HG3 H 1.563 0.01 2 110 1058 14 MET HE H 1.686 0.01 1 111 1058 14 MET C C 176.866 0.15 1 112 1058 14 MET CA C 59.987 0.15 1 113 1058 14 MET CB C 33.79 0.15 1 114 1058 14 MET CG C 32.893 0.15 1 115 1058 14 MET CE C 18.001 0.15 1 116 1058 14 MET N N 119.811 0.2 1 117 1059 15 ALA H H 8.499 0.01 1 118 1059 15 ALA HA H 3.767 0.01 1 119 1059 15 ALA HB H 1.163 0.01 1 120 1059 15 ALA C C 179.009 0.15 1 121 1059 15 ALA CA C 54.932 0.15 1 122 1059 15 ALA CB C 17.864 0.15 1 123 1059 15 ALA N N 120.275 0.2 1 124 1060 16 LYS H H 7.898 0.01 1 125 1060 16 LYS HA H 3.968 0.01 1 126 1060 16 LYS HB2 H 1.882 0.01 2 127 1060 16 LYS HB3 H 1.882 0.01 2 128 1060 16 LYS HG2 H 1.434 0.01 2 129 1060 16 LYS HG3 H 1.31 0.01 2 130 1060 16 LYS HD2 H 1.625 0.01 2 131 1060 16 LYS HD3 H 1.625 0.01 2 132 1060 16 LYS HE2 H 2.93 0.01 2 133 1060 16 LYS HE3 H 2.93 0.01 2 134 1060 16 LYS C C 179.059 0.15 1 135 1060 16 LYS CA C 59.621 0.15 1 136 1060 16 LYS CB C 32.366 0.15 1 137 1060 16 LYS CG C 24.664 0.15 1 138 1060 16 LYS CD C 29.361 0.15 1 139 1060 16 LYS CE C 42.115 0.15 1 140 1060 16 LYS N N 119.811 0.2 1 141 1061 17 GLU H H 7.936 0.01 1 142 1061 17 GLU HA H 3.872 0.01 1 143 1061 17 GLU HB2 H 2.022 0.01 2 144 1061 17 GLU HB3 H 2.022 0.01 2 145 1061 17 GLU HG2 H 2.443 0.01 2 146 1061 17 GLU HG3 H 2.147 0.01 2 147 1061 17 GLU C C 179.683 0.15 1 148 1061 17 GLU CA C 60.046 0.15 1 149 1061 17 GLU CB C 29.167 0.15 1 150 1061 17 GLU CG C 37.365 0.15 1 151 1061 17 GLU N N 120.275 0.2 1 152 1062 18 MET H H 8.581 0.01 1 153 1062 18 MET HA H 3.657 0.01 1 154 1062 18 MET HB2 H 2.302 0.01 2 155 1062 18 MET HB3 H 1.052 0.01 2 156 1062 18 MET HG2 H 2.025 0.01 2 157 1062 18 MET HG3 H 1.426 0.01 2 158 1062 18 MET HE H 1.926 0.01 1 159 1062 18 MET C C 177.912 0.15 1 160 1062 18 MET CA C 60.629 0.15 1 161 1062 18 MET CB C 33.178 0.15 1 162 1062 18 MET CG C 33.568 0.15 1 163 1062 18 MET CE C 19.41 0.15 1 164 1062 18 MET N N 118.455 0.2 1 165 1063 19 SER H H 8.172 0.01 1 166 1063 19 SER HA H 3.969 0.01 1 167 1063 19 SER HB2 H 4.042 0.01 2 168 1063 19 SER HB3 H 3.983 0.01 2 169 1063 19 SER C C 177.259 0.15 1 170 1063 19 SER CA C 62.112 0.15 1 171 1063 19 SER CB C 62.59 0.15 1 172 1063 19 SER N N 113.683 0.2 1 173 1064 20 GLU H H 8.161 0.01 1 174 1064 20 GLU HA H 4.054 0.01 1 175 1064 20 GLU HB2 H 2.089 0.01 2 176 1064 20 GLU HB3 H 1.916 0.01 2 177 1064 20 GLU HG2 H 2.388 0.01 2 178 1064 20 GLU HG3 H 2.166 0.01 2 179 1064 20 GLU C C 179.828 0.15 1 180 1064 20 GLU CA C 59.239 0.15 1 181 1064 20 GLU CB C 28.806 0.15 1 182 1064 20 GLU CG C 36.383 0.15 1 183 1064 20 GLU N N 123.714 0.2 1 184 1065 21 PHE H H 8.236 0.01 1 185 1065 21 PHE HA H 4.391 0.01 1 186 1065 21 PHE HB2 H 3.415 0.01 2 187 1065 21 PHE HB3 H 3.22 0.01 2 188 1065 21 PHE HD1 H 7.275 0.01 3 189 1065 21 PHE HD2 H 7.275 0.01 3 190 1065 21 PHE HE1 H 7.384 0.01 3 191 1065 21 PHE HE2 H 7.384 0.01 3 192 1065 21 PHE HZ H 7.18 0.01 1 193 1065 21 PHE C C 179.604 0.15 1 194 1065 21 PHE CA C 61.724 0.15 1 195 1065 21 PHE CB C 38.99 0.15 1 196 1065 21 PHE CD1 C 131.694 0.15 3 197 1065 21 PHE CD2 C 131.694 0.15 3 198 1065 21 PHE CE1 C 131.694 0.15 3 199 1065 21 PHE CE2 C 131.694 0.15 3 200 1065 21 PHE CZ C 131.694 0.15 1 201 1065 21 PHE N N 119.066 0.2 1 202 1066 22 LEU H H 8.208 0.01 1 203 1066 22 LEU HA H 4.153 0.01 1 204 1066 22 LEU HB2 H 2.011 0.01 2 205 1066 22 LEU HB3 H 1.592 0.01 2 206 1066 22 LEU HG H 2.086 0.01 1 207 1066 22 LEU HD1 H 0.8 0.01 2 208 1066 22 LEU HD2 H 1.066 0.01 2 209 1066 22 LEU C C 179.007 0.15 1 210 1066 22 LEU CA C 57.169 0.15 1 211 1066 22 LEU CB C 41.47 0.15 1 212 1066 22 LEU CG C 26.373 0.15 1 213 1066 22 LEU CD1 C 25.624 0.15 2 214 1066 22 LEU CD2 C 23.069 0.15 2 215 1066 22 LEU N N 118.29 0.2 1 216 1067 23 SER H H 8.038 0.01 1 217 1067 23 SER HA H 4.374 0.01 1 218 1067 23 SER HB2 H 4.032 0.01 2 219 1067 23 SER HB3 H 3.987 0.01 2 220 1067 23 SER C C 174.692 0.15 1 221 1067 23 SER CA C 60.301 0.15 1 222 1067 23 SER CB C 63.303 0.15 1 223 1067 23 SER N N 114.809 0.2 1 224 1068 24 ARG H H 7.48 0.01 1 225 1068 24 ARG HA H 4.444 0.01 1 226 1068 24 ARG HB2 H 2 0.01 2 227 1068 24 ARG HB3 H 1.8 0.01 2 228 1068 24 ARG HG2 H 1.807 0.01 2 229 1068 24 ARG HG3 H 1.683 0.01 2 230 1068 24 ARG HD2 H 3.192 0.01 2 231 1068 24 ARG HD3 H 3.115 0.01 2 232 1068 24 ARG HE H 7.378 0.01 1 233 1068 24 ARG C C 176.326 0.15 1 234 1068 24 ARG CA C 56.217 0.15 1 235 1068 24 ARG CB C 31.096 0.15 1 236 1068 24 ARG CG C 27.092 0.15 1 237 1068 24 ARG CD C 43.677 0.15 1 238 1068 24 ARG N N 120.005 0.2 1 239 1068 24 ARG NE N 84.46 0.2 1 240 1069 25 GLY H H 7.811 0.01 1 241 1069 25 GLY HA2 H 4.253 0.01 2 242 1069 25 GLY HA3 H 3.843 0.01 2 243 1069 25 GLY CA C 44.458 0.15 1 244 1069 25 GLY N N 108.308 0.2 1 245 1070 26 PRO HA H 4.427 0.01 1 246 1070 26 PRO HB2 H 2.278 0.01 2 247 1070 26 PRO HB3 H 1.923 0.01 2 248 1070 26 PRO HG2 H 1.978 0.01 2 249 1070 26 PRO HG3 H 1.978 0.01 2 250 1070 26 PRO HD2 H 3.602 0.01 2 251 1070 26 PRO HD3 H 3.489 0.01 2 252 1070 26 PRO C C 176.764 0.15 1 253 1070 26 PRO CA C 62.543 0.15 1 254 1070 26 PRO CB C 32.226 0.15 1 255 1070 26 PRO CG C 27.139 0.15 1 256 1070 26 PRO CD C 49.63 0.15 1 257 1071 27 ALA H H 8.525 0.01 1 258 1071 27 ALA HA H 4.236 0.01 1 259 1071 27 ALA HB H 1.34 0.01 1 260 1071 27 ALA C C 177.921 0.15 1 261 1071 27 ALA CA C 52.853 0.15 1 262 1071 27 ALA CB C 18.799 0.15 1 263 1071 27 ALA N N 124.583 0.2 1 264 1072 28 VAL H H 8.209 0.01 1 265 1072 28 VAL HA H 3.968 0.01 1 266 1072 28 VAL HB H 1.883 0.01 1 267 1072 28 VAL HG1 H 0.807 0.01 2 268 1072 28 VAL HG2 H 0.879 0.01 2 269 1072 28 VAL C C 175.895 0.15 1 270 1072 28 VAL CA C 62.299 0.15 1 271 1072 28 VAL CB C 32.42 0.15 1 272 1072 28 VAL CG1 C 21.129 0.15 2 273 1072 28 VAL CG2 C 20.741 0.15 2 274 1072 28 VAL N N 120.398 0.2 1 275 1073 29 LEU H H 8.421 0.01 1 276 1073 29 LEU HA H 4.335 0.01 1 277 1073 29 LEU HB2 H 1.597 0.01 2 278 1073 29 LEU HB3 H 1.526 0.01 2 279 1073 29 LEU HG H 1.592 0.01 1 280 1073 29 LEU HD1 H 0.826 0.01 2 281 1073 29 LEU HD2 H 0.887 0.01 2 282 1073 29 LEU C C 176.893 0.15 1 283 1073 29 LEU CA C 54.631 0.15 1 284 1073 29 LEU CB C 42.453 0.15 1 285 1073 29 LEU CG C 26.984 0.15 1 286 1073 29 LEU CD1 C 23.444 0.15 2 287 1073 29 LEU CD2 C 24.839 0.15 2 288 1073 29 LEU N N 126.797 0.2 1 289 1074 30 ALA H H 8.385 0.01 1 290 1074 30 ALA HA H 4.233 0.01 1 291 1074 30 ALA HB H 1.362 0.01 1 292 1074 30 ALA C C 177.831 0.15 1 293 1074 30 ALA CA C 52.504 0.15 1 294 1074 30 ALA CB C 18.984 0.15 1 295 1074 30 ALA N N 125.201 0.2 1 296 1075 31 THR H H 8.052 0.01 1 297 1075 31 THR HA H 4.265 0.01 1 298 1075 31 THR HB H 4.18 0.01 1 299 1075 31 THR HG2 H 1.18 0.01 1 300 1075 31 THR C C 177.494 0.15 1 301 1075 31 THR CA C 61.703 0.15 1 302 1075 31 THR CB C 69.915 0.15 1 303 1075 31 THR CG2 C 21.609 0.15 1 304 1075 31 THR N N 113.171 0.2 1 305 1076 32 LYS H H 8.344 0.01 1 306 1076 32 LYS HA H 4.271 0.01 1 307 1076 32 LYS HB2 H 1.814 0.01 2 308 1076 32 LYS HB3 H 1.736 0.01 2 309 1076 32 LYS HG2 H 1.408 0.01 2 310 1076 32 LYS HG3 H 1.408 0.01 2 311 1076 32 LYS HD2 H 1.665 0.01 2 312 1076 32 LYS HD3 H 1.665 0.01 2 313 1076 32 LYS HE2 H 2.969 0.01 2 314 1076 32 LYS HE3 H 2.969 0.01 2 315 1076 32 LYS C C 176.275 0.15 1 316 1076 32 LYS CA C 56.228 0.15 1 317 1076 32 LYS CB C 32.903 0.15 1 318 1076 32 LYS CG C 24.593 0.15 1 319 1076 32 LYS CD C 28.929 0.15 1 320 1076 32 LYS CE C 42.037 0.15 1 321 1076 32 LYS N N 123.656 0.2 1 322 1077 33 ALA H H 8.38 0.01 1 323 1077 33 ALA HA H 4.301 0.01 1 324 1077 33 ALA HB H 1.366 0.01 1 325 1077 33 ALA C C 177.493 0.15 1 326 1077 33 ALA CA C 52.261 0.15 1 327 1077 33 ALA CB C 19.059 0.15 1 328 1077 33 ALA N N 125.857 0.2 1 329 1078 34 ALA H H 8.371 0.01 1 330 1078 34 ALA HA H 4.247 0.01 1 331 1078 34 ALA HB H 1.368 0.01 1 332 1078 34 ALA C C 177.611 0.15 1 333 1078 34 ALA CA C 52.166 0.15 1 334 1078 34 ALA CB C 19.07 0.15 1 335 1078 34 ALA N N 123.841 0.2 1 336 1079 35 ALA H H 8.426 0.01 1 337 1079 35 ALA HA H 4.255 0.01 1 338 1079 35 ALA HB H 1.366 0.01 1 339 1079 35 ALA C C 178.407 0.15 1 340 1079 35 ALA CA C 52.874 0.15 1 341 1079 35 ALA CB C 19.083 0.15 1 342 1079 35 ALA N N 123.741 0.2 1 343 1080 36 GLY H H 8.482 0.01 1 344 1080 36 GLY HA2 H 3.967 0.01 2 345 1080 36 GLY HA3 H 3.967 0.01 2 346 1080 36 GLY C C 174.384 0.15 1 347 1080 36 GLY CA C 45.206 0.15 1 348 1080 36 GLY N N 108.317 0.2 1 349 1081 37 THR H H 8.113 0.01 1 350 1081 37 THR HA H 4.267 0.01 1 351 1081 37 THR HB H 4.159 0.01 1 352 1081 37 THR HG2 H 1.156 0.01 1 353 1081 37 THR C C 174.617 0.15 1 354 1081 37 THR CA C 62.042 0.15 1 355 1081 37 THR CB C 69.877 0.15 1 356 1081 37 THR CG2 C 21.658 0.15 1 357 1081 37 THR N N 113.802 0.2 1 358 1082 38 LYS H H 8.458 0.01 1 359 1082 38 LYS HA H 4.171 0.01 1 360 1082 38 LYS HB2 H 1.603 0.01 2 361 1082 38 LYS HB3 H 1.603 0.01 2 362 1082 38 LYS HG2 H 1.296 0.01 2 363 1082 38 LYS HG3 H 1.178 0.01 2 364 1082 38 LYS HD2 H 1.583 0.01 2 365 1082 38 LYS HD3 H 1.583 0.01 2 366 1082 38 LYS HE2 H 2.87 0.01 2 367 1082 38 LYS HE3 H 2.87 0.01 2 368 1082 38 LYS C C 175.763 0.15 1 369 1082 38 LYS CA C 56.264 0.15 1 370 1082 38 LYS CB C 32.724 0.15 1 371 1082 38 LYS CG C 24.575 0.15 1 372 1082 38 LYS CD C 28.926 0.15 1 373 1082 38 LYS CE C 42.063 0.15 1 374 1082 38 LYS N N 124.752 0.2 1 375 1083 39 LYS H H 8.304 0.01 1 376 1083 39 LYS HA H 4.1 0.01 1 377 1083 39 LYS HB2 H 1.513 0.01 2 378 1083 39 LYS HB3 H 1.447 0.01 2 379 1083 39 LYS HG2 H 1.113 0.01 2 380 1083 39 LYS HG3 H 0.895 0.01 2 381 1083 39 LYS HD2 H 1.502 0.01 2 382 1083 39 LYS HD3 H 1.502 0.01 2 383 1083 39 LYS HE2 H 2.843 0.01 2 384 1083 39 LYS HE3 H 2.843 0.01 2 385 1083 39 LYS C C 175.946 0.15 1 386 1083 39 LYS CA C 56.365 0.15 1 387 1083 39 LYS CB C 33.144 0.15 1 388 1083 39 LYS CG C 24.583 0.15 1 389 1083 39 LYS CD C 28.921 0.15 1 390 1083 39 LYS CE C 41.97 0.15 1 391 1083 39 LYS N N 123.65 0.2 1 392 1084 40 TYR H H 8.267 0.01 1 393 1084 40 TYR HA H 4.447 0.01 1 394 1084 40 TYR HB2 H 2.486 0.01 2 395 1084 40 TYR HB3 H 2.443 0.01 2 396 1084 40 TYR HD1 H 6.922 0.01 3 397 1084 40 TYR HD2 H 6.922 0.01 3 398 1084 40 TYR HE1 H 6.617 0.01 3 399 1084 40 TYR HE2 H 6.617 0.01 3 400 1084 40 TYR C C 174.64 0.15 1 401 1084 40 TYR CA C 57.27 0.15 1 402 1084 40 TYR CB C 40.322 0.15 1 403 1084 40 TYR CD1 C 133.169 0.15 3 404 1084 40 TYR CD2 C 133.169 0.15 3 405 1084 40 TYR CE1 C 117.921 0.15 3 406 1084 40 TYR CE2 C 117.921 0.15 3 407 1084 40 TYR N N 119.03 0.2 1 408 1085 41 ASP H H 8.704 0.01 1 409 1085 41 ASP HA H 4.711 0.01 1 410 1085 41 ASP HB2 H 2.869 0.01 2 411 1085 41 ASP HB3 H 2.51 0.01 2 412 1085 41 ASP C C 175.891 0.15 1 413 1085 41 ASP CA C 52.777 0.15 1 414 1085 41 ASP CB C 40.071 0.15 1 415 1085 41 ASP N N 120.397 0.2 1 416 1086 42 LEU H H 8.912 0.01 1 417 1086 42 LEU HA H 3.684 0.01 1 418 1086 42 LEU HB2 H 0.989 0.01 2 419 1086 42 LEU HB3 H 0.868 0.01 2 420 1086 42 LEU HG H 0.781 0.01 1 421 1086 42 LEU HD1 H 0.101 0.01 2 422 1086 42 LEU HD2 H -0.791 0.01 2 423 1086 42 LEU C C 178.186 0.15 1 424 1086 42 LEU CA C 52.891 0.15 1 425 1086 42 LEU CB C 39.792 0.15 1 426 1086 42 LEU CG C 26.124 0.15 1 427 1086 42 LEU CD1 C 26.504 0.15 2 428 1086 42 LEU CD2 C 20.091 0.15 2 429 1086 42 LEU N N 126.912 0.2 1 430 1087 43 SER H H 7.997 0.01 1 431 1087 43 SER HA H 4.359 0.01 1 432 1087 43 SER HB2 H 4.004 0.01 1 433 1087 43 SER HB3 H 3.921 0.01 1 434 1087 43 SER HG H 6.005 0.01 1 435 1087 43 SER C C 175.129 0.15 1 436 1087 43 SER CA C 61.559 0.15 1 437 1087 43 SER CB C 63.035 0.15 1 438 1087 43 SER N N 116.1 0.2 1 439 1088 44 LYS H H 8.378 0.01 1 440 1088 44 LYS HA H 4.786 0.01 1 441 1088 44 LYS HB2 H 2.12 0.01 2 442 1088 44 LYS HB3 H 1.664 0.01 2 443 1088 44 LYS HG2 H 1.483 0.01 2 444 1088 44 LYS HG3 H 1.408 0.01 2 445 1088 44 LYS HD2 H 1.626 0.01 2 446 1088 44 LYS HD3 H 1.626 0.01 2 447 1088 44 LYS HE2 H 2.913 0.01 2 448 1088 44 LYS HE3 H 2.913 0.01 2 449 1088 44 LYS C C 178.789 0.15 1 450 1088 44 LYS CA C 54.338 0.15 1 451 1088 44 LYS CB C 32.315 0.15 1 452 1088 44 LYS CG C 24.862 0.15 1 453 1088 44 LYS CD C 28.625 0.15 1 454 1088 44 LYS CE C 41.984 0.15 1 455 1088 44 LYS N N 116.187 0.2 1 456 1089 45 TRP H H 7.909 0.01 1 457 1089 45 TRP HA H 4.525 0.01 1 458 1089 45 TRP HB2 H 3.209 0.01 2 459 1089 45 TRP HB3 H 3.143 0.01 2 460 1089 45 TRP HD1 H 7.199 0.01 1 461 1089 45 TRP HE1 H 10.239 0.01 1 462 1089 45 TRP HE3 H 7.038 0.01 1 463 1089 45 TRP HZ2 H 7.341 0.01 1 464 1089 45 TRP HH2 H 7.016 0.01 1 465 1089 45 TRP C C 176.664 0.15 1 466 1089 45 TRP CA C 58.448 0.15 1 467 1089 45 TRP CB C 28.674 0.15 1 468 1089 45 TRP CD1 C 123.543 0.15 1 469 1089 45 TRP CE3 C 121.575 0.15 1 470 1089 45 TRP CZ2 C 115.11 0.15 1 471 1089 45 TRP CH2 C 124.526 0.15 1 472 1089 45 TRP N N 123.131 0.2 1 473 1089 45 TRP NE1 N 128.862 0.2 1 474 1090 46 LYS H H 9.147 0.01 1 475 1090 46 LYS HA H 5.144 0.01 1 476 1090 46 LYS HB2 H 2.284 0.01 2 477 1090 46 LYS HB3 H 1.785 0.01 2 478 1090 46 LYS HG2 H 1.603 0.01 2 479 1090 46 LYS HG3 H 1.603 0.01 2 480 1090 46 LYS HD2 H 1.701 0.01 2 481 1090 46 LYS HD3 H 1.701 0.01 2 482 1090 46 LYS HE2 H 3.035 0.01 2 483 1090 46 LYS HE3 H 2.986 0.01 2 484 1090 46 LYS C C 179.327 0.15 1 485 1090 46 LYS CA C 53.556 0.15 1 486 1090 46 LYS CB C 31.937 0.15 1 487 1090 46 LYS CG C 24.609 0.15 1 488 1090 46 LYS CD C 27.715 0.15 1 489 1090 46 LYS CE C 42.459 0.15 1 490 1090 46 LYS N N 120.589 0.2 1 491 1091 47 TYR H H 9.41 0.01 1 492 1091 47 TYR HA H 4.234 0.01 1 493 1091 47 TYR HB2 H 3.461 0.01 2 494 1091 47 TYR HB3 H 3.015 0.01 2 495 1091 47 TYR HD1 H 6.941 0.01 3 496 1091 47 TYR HD2 H 6.941 0.01 3 497 1091 47 TYR HE1 H 6.494 0.01 3 498 1091 47 TYR HE2 H 6.494 0.01 3 499 1091 47 TYR C C 176.986 0.15 1 500 1091 47 TYR CA C 63.252 0.15 1 501 1091 47 TYR CB C 38.08 0.15 1 502 1091 47 TYR CD1 C 132.677 0.15 3 503 1091 47 TYR CD2 C 132.677 0.15 3 504 1091 47 TYR CE1 C 117.921 0.15 3 505 1091 47 TYR CE2 C 117.921 0.15 3 506 1091 47 TYR N N 123.607 0.2 1 507 1092 48 ALA H H 9.531 0.01 1 508 1092 48 ALA HA H 3.538 0.01 1 509 1092 48 ALA HB H 1.364 0.01 1 510 1092 48 ALA C C 179.439 0.15 1 511 1092 48 ALA CA C 55.447 0.15 1 512 1092 48 ALA CB C 18.297 0.15 1 513 1092 48 ALA N N 118.249 0.2 1 514 1093 49 GLU H H 6.807 0.01 1 515 1093 49 GLU HA H 4.093 0.01 1 516 1093 49 GLU HB2 H 2.225 0.01 2 517 1093 49 GLU HB3 H 1.707 0.01 2 518 1093 49 GLU HG2 H 2.049 0.01 2 519 1093 49 GLU HG3 H 1.964 0.01 2 520 1093 49 GLU C C 180.417 0.15 1 521 1093 49 GLU CA C 58.523 0.15 1 522 1093 49 GLU CB C 29.934 0.15 1 523 1093 49 GLU CG C 36.785 0.15 1 524 1093 49 GLU N N 114.39 0.2 1 525 1094 50 LEU H H 7.958 0.01 1 526 1094 50 LEU HA H 4.06 0.01 1 527 1094 50 LEU HB2 H 2.227 0.01 2 528 1094 50 LEU HB3 H 1.25 0.01 2 529 1094 50 LEU HG H 1.996 0.01 1 530 1094 50 LEU HD1 H 0.798 0.01 2 531 1094 50 LEU HD2 H 1.035 0.01 2 532 1094 50 LEU C C 177.532 0.15 1 533 1094 50 LEU CA C 58.653 0.15 1 534 1094 50 LEU CB C 43.145 0.15 1 535 1094 50 LEU CG C 27.365 0.15 1 536 1094 50 LEU CD1 C 25.565 0.15 2 537 1094 50 LEU CD2 C 25.713 0.15 2 538 1094 50 LEU N N 123.552 0.2 1 539 1095 51 ARG H H 8.853 0.01 1 540 1095 51 ARG HA H 3.477 0.01 1 541 1095 51 ARG HB2 H 1.555 0.01 2 542 1095 51 ARG HB3 H 1.113 0.01 2 543 1095 51 ARG HG2 H 1.701 0.01 2 544 1095 51 ARG HG3 H 1.382 0.01 2 545 1095 51 ARG HD2 H 3.268 0.01 2 546 1095 51 ARG HD3 H 3.123 0.01 2 547 1095 51 ARG HE H 7.25 0.01 1 548 1095 51 ARG C C 177.474 0.15 1 549 1095 51 ARG CA C 58.933 0.15 1 550 1095 51 ARG CB C 29.637 0.15 1 551 1095 51 ARG CG C 26.212 0.15 1 552 1095 51 ARG CD C 43.304 0.15 1 553 1095 51 ARG N N 119.689 0.2 1 554 1095 51 ARG NE N 84.46 0.2 1 555 1096 52 ASP H H 8.149 0.01 1 556 1096 52 ASP HA H 4.376 0.01 1 557 1096 52 ASP HB2 H 2.662 0.01 2 558 1096 52 ASP HB3 H 2.662 0.01 2 559 1096 52 ASP C C 179.385 0.15 1 560 1096 52 ASP CA C 57.32 0.15 1 561 1096 52 ASP CB C 39.875 0.15 1 562 1096 52 ASP N N 117.272 0.2 1 563 1097 53 THR H H 7.824 0.01 1 564 1097 53 THR HA H 3.812 0.01 1 565 1097 53 THR HB H 4.509 0.01 1 566 1097 53 THR HG1 H 5.372 0.01 1 567 1097 53 THR HG2 H 1.101 0.01 1 568 1097 53 THR C C 175.948 0.15 1 569 1097 53 THR CA C 67.715 0.15 1 570 1097 53 THR CB C 67.92 0.15 1 571 1097 53 THR CG2 C 22.217 0.15 1 572 1097 53 THR N N 118.255 0.2 1 573 1098 54 ILE H H 8.249 0.01 1 574 1098 54 ILE HA H 3.671 0.01 1 575 1098 54 ILE HB H 1.536 0.01 1 576 1098 54 ILE HG12 H 1.365 0.01 2 577 1098 54 ILE HG13 H 0.888 0.01 2 578 1098 54 ILE HG2 H 0.52 0.01 1 579 1098 54 ILE HD1 H 0.238 0.01 1 580 1098 54 ILE C C 177.473 0.15 1 581 1098 54 ILE CA C 64.17 0.15 1 582 1098 54 ILE CB C 37.062 0.15 1 583 1098 54 ILE CG1 C 29.129 0.15 1 584 1098 54 ILE CG2 C 17.741 0.15 1 585 1098 54 ILE CD1 C 14.042 0.15 1 586 1098 54 ILE N N 122.155 0.2 1 587 1099 55 ASN H H 7.729 0.01 1 588 1099 55 ASN HA H 4.731 0.01 1 589 1099 55 ASN HB2 H 2.892 0.01 2 590 1099 55 ASN HB3 H 2.892 0.01 2 591 1099 55 ASN HD21 H 6.909 0.01 2 592 1099 55 ASN HD22 H 7.697 0.01 2 593 1099 55 ASN C C 176.776 0.15 1 594 1099 55 ASN CA C 54.374 0.15 1 595 1099 55 ASN CB C 39.569 0.15 1 596 1099 55 ASN N N 115.712 0.2 1 597 1099 55 ASN ND2 N 111.042 0.2 1 598 1100 56 THR H H 7.589 0.01 1 599 1100 56 THR HA H 4.629 0.01 1 600 1100 56 THR HB H 4.149 0.01 1 601 1100 56 THR HG1 H 5.043 0.01 1 602 1100 56 THR HG2 H 1.196 0.01 1 603 1100 56 THR C C 174.907 0.15 1 604 1100 56 THR CA C 62.567 0.15 1 605 1100 56 THR CB C 72.22 0.15 1 606 1100 56 THR CG2 C 21.459 0.15 1 607 1100 56 THR N N 108.371 0.2 1 608 1101 57 SER H H 8.742 0.01 1 609 1101 57 SER HA H 4.321 0.01 1 610 1101 57 SER HB2 H 4.102 0.01 2 611 1101 57 SER HB3 H 3.618 0.01 2 612 1101 57 SER HG H 6.097 0.01 1 613 1101 57 SER C C 175.289 0.15 1 614 1101 57 SER CA C 59.409 0.15 1 615 1101 57 SER CB C 64.398 0.15 1 616 1101 57 SER N N 117.995 0.2 1 617 1102 58 CYS H H 8.761 0.01 1 618 1102 58 CYS HA H 4.809 0.01 1 619 1102 58 CYS HB2 H 3.034 0.01 2 620 1102 58 CYS HB3 H 2.958 0.01 2 621 1102 58 CYS C C 173.813 0.15 1 622 1102 58 CYS CA C 57.351 0.15 1 623 1102 58 CYS CB C 28.327 0.15 1 624 1102 58 CYS N N 121.572 0.2 1 625 1103 59 ASP H H 8.585 0.01 1 626 1103 59 ASP HA H 4.63 0.01 1 627 1103 59 ASP HB2 H 2.994 0.01 2 628 1103 59 ASP HB3 H 2.471 0.01 2 629 1103 59 ASP C C 175.556 0.15 1 630 1103 59 ASP CA C 53.258 0.15 1 631 1103 59 ASP CB C 41.01 0.15 1 632 1103 59 ASP N N 124.303 0.2 1 633 1104 60 ILE H H 8.526 0.01 1 634 1104 60 ILE HA H 3.734 0.01 1 635 1104 60 ILE HB H 1.963 0.01 1 636 1104 60 ILE HG12 H 1.596 0.01 2 637 1104 60 ILE HG13 H 1.376 0.01 2 638 1104 60 ILE HG2 H 0.996 0.01 1 639 1104 60 ILE HD1 H 0.9 0.01 1 640 1104 60 ILE C C 178.532 0.15 1 641 1104 60 ILE CA C 64.543 0.15 1 642 1104 60 ILE CB C 37.877 0.15 1 643 1104 60 ILE CG1 C 27.749 0.15 1 644 1104 60 ILE CG2 C 17.628 0.15 1 645 1104 60 ILE CD1 C 12.957 0.15 1 646 1104 60 ILE N N 125.28 0.2 1 647 1105 61 GLU H H 8.18 0.01 1 648 1105 61 GLU HA H 4.164 0.01 1 649 1105 61 GLU HB2 H 2.324 0.01 2 650 1105 61 GLU HB3 H 2.197 0.01 2 651 1105 61 GLU HG2 H 2.438 0.01 2 652 1105 61 GLU HG3 H 2.322 0.01 2 653 1105 61 GLU C C 179.223 0.15 1 654 1105 61 GLU CA C 59.343 0.15 1 655 1105 61 GLU CB C 29.732 0.15 1 656 1105 61 GLU CG C 37.268 0.15 1 657 1105 61 GLU N N 121.064 0.2 1 658 1106 62 LEU H H 7.788 0.01 1 659 1106 62 LEU HA H 3.584 0.01 1 660 1106 62 LEU HB2 H 1.769 0.01 2 661 1106 62 LEU HB3 H 1.043 0.01 2 662 1106 62 LEU HG H 1.04 0.01 1 663 1106 62 LEU HD1 H 0.171 0.01 2 664 1106 62 LEU HD2 H 0.835 0.01 2 665 1106 62 LEU C C 179.148 0.15 1 666 1106 62 LEU CA C 56.951 0.15 1 667 1106 62 LEU CB C 40.736 0.15 1 668 1106 62 LEU CG C 26.995 0.15 1 669 1106 62 LEU CD1 C 21.426 0.15 2 670 1106 62 LEU CD2 C 26.152 0.15 2 671 1106 62 LEU N N 125.337 0.2 1 672 1107 63 LEU H H 8.644 0.01 1 673 1107 63 LEU HA H 3.707 0.01 1 674 1107 63 LEU HB2 H 1.839 0.01 2 675 1107 63 LEU HB3 H 1.295 0.01 2 676 1107 63 LEU HG H 1.617 0.01 1 677 1107 63 LEU HD1 H 0.801 0.01 2 678 1107 63 LEU HD2 H 0.897 0.01 2 679 1107 63 LEU C C 179.258 0.15 1 680 1107 63 LEU CA C 58.699 0.15 1 681 1107 63 LEU CB C 42.003 0.15 1 682 1107 63 LEU CG C 26.843 0.15 1 683 1107 63 LEU CD1 C 24.878 0.15 2 684 1107 63 LEU CD2 C 24.33 0.15 2 685 1107 63 LEU N N 120.6 0.2 1 686 1108 64 ALA H H 7.77 0.01 1 687 1108 64 ALA HA H 4.022 0.01 1 688 1108 64 ALA HB H 1.502 0.01 1 689 1108 64 ALA C C 180.323 0.15 1 690 1108 64 ALA CA C 55.143 0.15 1 691 1108 64 ALA CB C 17.695 0.15 1 692 1108 64 ALA N N 120.202 0.2 1 693 1109 65 ALA H H 7.786 0.01 1 694 1109 65 ALA HA H 4.138 0.01 1 695 1109 65 ALA HB H 1.365 0.01 1 696 1109 65 ALA C C 180.971 0.15 1 697 1109 65 ALA CA C 54.91 0.15 1 698 1109 65 ALA CB C 18.061 0.15 1 699 1109 65 ALA N N 122.155 0.2 1 700 1110 66 CYS H H 8.374 0.01 1 701 1110 66 CYS HA H 3.499 0.01 1 702 1110 66 CYS HB2 H 3.037 0.01 2 703 1110 66 CYS HB3 H 1.767 0.01 2 704 1110 66 CYS HG H 2.252 0.01 1 705 1110 66 CYS C C 175.809 0.15 1 706 1110 66 CYS CA C 63.667 0.15 1 707 1110 66 CYS CB C 26.746 0.15 1 708 1110 66 CYS N N 120.185 0.2 1 709 1111 67 ARG H H 7.766 0.01 1 710 1111 67 ARG HA H 3.702 0.01 1 711 1111 67 ARG HB2 H 1.902 0.01 2 712 1111 67 ARG HB3 H 1.275 0.01 2 713 1111 67 ARG HG2 H 1.862 0.01 2 714 1111 67 ARG HG3 H 1.835 0.01 2 715 1111 67 ARG HD2 H 3.291 0.01 2 716 1111 67 ARG HD3 H 3.291 0.01 2 717 1111 67 ARG HE H 7.644 0.01 1 718 1111 67 ARG HH21 H 6.732 0.01 2 719 1111 67 ARG HH22 H 7.228 0.01 2 720 1111 67 ARG C C 178.075 0.15 1 721 1111 67 ARG CA C 60.869 0.15 1 722 1111 67 ARG CB C 29.939 0.15 1 723 1111 67 ARG CG C 29.944 0.15 1 724 1111 67 ARG CD C 43.132 0.15 1 725 1111 67 ARG N N 117.858 0.2 1 726 1111 67 ARG NE N 84.07 0.2 1 727 1112 68 GLU H H 8.178 0.01 1 728 1112 68 GLU HA H 4.106 0.01 1 729 1112 68 GLU HB2 H 2.116 0.01 2 730 1112 68 GLU HB3 H 2.116 0.01 2 731 1112 68 GLU HG2 H 2.414 0.01 2 732 1112 68 GLU HG3 H 2.325 0.01 2 733 1112 68 GLU C C 178.578 0.15 1 734 1112 68 GLU CA C 59.456 0.15 1 735 1112 68 GLU CB C 29.177 0.15 1 736 1112 68 GLU CG C 36.266 0.15 1 737 1112 68 GLU N N 118.835 0.2 1 738 1113 69 GLU H H 7.969 0.01 1 739 1113 69 GLU HA H 4.503 0.01 1 740 1113 69 GLU HB2 H 1.923 0.01 2 741 1113 69 GLU HB3 H 1.828 0.01 2 742 1113 69 GLU HG2 H 2.259 0.01 2 743 1113 69 GLU HG3 H 1.995 0.01 2 744 1113 69 GLU C C 178.847 0.15 1 745 1113 69 GLU CA C 58.101 0.15 1 746 1113 69 GLU CB C 28.121 0.15 1 747 1113 69 GLU CG C 34.162 0.15 1 748 1113 69 GLU N N 121.919 0.2 1 749 1114 70 PHE H H 8.333 0.01 1 750 1114 70 PHE HA H 4.813 0.01 1 751 1114 70 PHE HB2 H 3.681 0.01 2 752 1114 70 PHE HB3 H 3.08 0.01 2 753 1114 70 PHE HD1 H 7.175 0.01 3 754 1114 70 PHE HD2 H 7.175 0.01 3 755 1114 70 PHE HE1 H 7.175 0.01 3 756 1114 70 PHE HE2 H 7.175 0.01 3 757 1114 70 PHE HZ H 6.639 0.01 1 758 1114 70 PHE C C 177.533 0.15 1 759 1114 70 PHE CA C 57.371 0.15 1 760 1114 70 PHE CB C 37.397 0.15 1 761 1114 70 PHE CD1 C 129.023 0.15 3 762 1114 70 PHE CD2 C 129.023 0.15 3 763 1114 70 PHE CE1 C 131.694 0.15 3 764 1114 70 PHE CE2 C 131.694 0.15 3 765 1114 70 PHE CZ C 128.742 0.15 1 766 1114 70 PHE N N 119.167 0.2 1 767 1115 71 HIS H H 8.58 0.01 1 768 1115 71 HIS HA H 4.145 0.01 1 769 1115 71 HIS HB2 H 3.365 0.01 2 770 1115 71 HIS HB3 H 3.294 0.01 2 771 1115 71 HIS HD2 H 7.113 0.01 1 772 1115 71 HIS C C 177.752 0.15 1 773 1115 71 HIS CA C 60.591 0.15 1 774 1115 71 HIS CB C 30.222 0.15 1 775 1115 71 HIS CD2 C 120.31 0.15 1 776 1115 71 HIS N N 118.229 0.2 1 777 1116 72 ARG H H 8.427 0.01 1 778 1116 72 ARG HA H 3.959 0.01 1 779 1116 72 ARG HB2 H 2.136 0.01 2 780 1116 72 ARG HB3 H 2.022 0.01 2 781 1116 72 ARG HG2 H 1.744 0.01 2 782 1116 72 ARG HG3 H 1.541 0.01 2 783 1116 72 ARG HD2 H 3.403 0.01 2 784 1116 72 ARG HD3 H 3.054 0.01 2 785 1116 72 ARG HE H 8.134 0.01 1 786 1116 72 ARG CA C 60.06 0.15 1 787 1116 72 ARG CB C 30.697 0.15 1 788 1116 72 ARG CG C 27.405 0.15 1 789 1116 72 ARG CD C 42.734 0.15 1 790 1116 72 ARG N N 120.201 0.2 1 791 1116 72 ARG NE N 82.312 0.2 1 792 1117 73 ARG H H 8.519 0.01 1 793 1117 73 ARG HA H 4.017 0.01 1 794 1117 73 ARG HB2 H 1.988 0.01 2 795 1117 73 ARG HB3 H 1.925 0.01 2 796 1117 73 ARG HG2 H 1.796 0.01 2 797 1117 73 ARG HG3 H 1.732 0.01 2 798 1117 73 ARG HD2 H 3.765 0.01 2 799 1117 73 ARG HD3 H 2.812 0.01 2 800 1117 73 ARG HE H 9.647 0.01 1 801 1117 73 ARG C C 178.685 0.15 1 802 1117 73 ARG CA C 60.302 0.15 1 803 1117 73 ARG CB C 30.789 0.15 1 804 1117 73 ARG CG C 29.805 0.15 1 805 1117 73 ARG CD C 43.578 0.15 1 806 1117 73 ARG N N 117.858 0.2 1 807 1117 73 ARG NE N 86.023 0.2 1 808 1118 74 LEU H H 8.611 0.01 1 809 1118 74 LEU HA H 3.959 0.01 1 810 1118 74 LEU HB2 H 1.956 0.01 2 811 1118 74 LEU HB3 H 1.342 0.01 2 812 1118 74 LEU HG H 1.814 0.01 1 813 1118 74 LEU HD1 H 0.777 0.01 2 814 1118 74 LEU HD2 H 0.874 0.01 2 815 1118 74 LEU CA C 58.073 0.15 1 816 1118 74 LEU CB C 41.84 0.15 1 817 1118 74 LEU CG C 26.569 0.15 1 818 1118 74 LEU CD1 C 25.589 0.15 2 819 1118 74 LEU CD2 C 20.814 0.15 2 820 1118 74 LEU N N 118.251 0.2 1 821 1119 75 LYS H H 7.915 0.01 1 822 1119 75 LYS HA H 4.109 0.01 1 823 1119 75 LYS HB2 H 2.017 0.01 2 824 1119 75 LYS HB3 H 1.932 0.01 2 825 1119 75 LYS HG2 H 1.552 0.01 2 826 1119 75 LYS HG3 H 1.393 0.01 2 827 1119 75 LYS HD2 H 1.651 0.01 2 828 1119 75 LYS HD3 H 1.651 0.01 2 829 1119 75 LYS HE2 H 2.912 0.01 2 830 1119 75 LYS HE3 H 2.912 0.01 2 831 1119 75 LYS C C 180.447 0.15 1 832 1119 75 LYS CA C 60.041 0.15 1 833 1119 75 LYS CB C 32.053 0.15 1 834 1119 75 LYS CG C 25.164 0.15 1 835 1119 75 LYS CD C 29.421 0.15 1 836 1119 75 LYS CE C 41.886 0.15 1 837 1119 75 LYS N N 120.397 0.2 1 838 1120 76 VAL H H 8.12 0.01 1 839 1120 76 VAL HA H 3.757 0.01 1 840 1120 76 VAL HB H 2.213 0.01 1 841 1120 76 VAL HG1 H 1.044 0.01 2 842 1120 76 VAL HG2 H 1.129 0.01 2 843 1120 76 VAL C C 179.338 0.15 1 844 1120 76 VAL CA C 66.471 0.15 1 845 1120 76 VAL CB C 31.097 0.15 1 846 1120 76 VAL CG1 C 22.383 0.15 2 847 1120 76 VAL CG2 C 22.57 0.15 2 848 1120 76 VAL N N 121.996 0.2 1 849 1121 77 TYR H H 9.005 0.01 1 850 1121 77 TYR HA H 4.43 0.01 1 851 1121 77 TYR HB2 H 3.059 0.01 2 852 1121 77 TYR HB3 H 3.059 0.01 2 853 1121 77 TYR HD1 H 6.701 0.01 3 854 1121 77 TYR HD2 H 6.701 0.01 3 855 1121 77 TYR HE1 H 6.66 0.01 3 856 1121 77 TYR HE2 H 6.66 0.01 3 857 1121 77 TYR C C 176.879 0.15 1 858 1121 77 TYR CA C 60.921 0.15 1 859 1121 77 TYR CB C 39.25 0.15 1 860 1121 77 TYR CD1 C 132.396 0.15 3 861 1121 77 TYR N N 122.504 0.2 1 862 1122 78 HIS H H 9.104 0.01 1 863 1122 78 HIS HA H 4.091 0.01 1 864 1122 78 HIS HB2 H 3.252 0.01 2 865 1122 78 HIS HB3 H 3.173 0.01 2 866 1122 78 HIS HD2 H 6.99 0.01 1 867 1122 78 HIS C C 178.572 0.15 1 868 1122 78 HIS CA C 59.865 0.15 1 869 1122 78 HIS CB C 29.366 0.15 1 870 1122 78 HIS CD2 C 119.467 0.15 1 871 1122 78 HIS N N 118.444 0.2 1 872 1123 79 ALA H H 7.979 0.01 1 873 1123 79 ALA HA H 4.204 0.01 1 874 1123 79 ALA HB H 1.586 0.01 1 875 1123 79 ALA C C 179.826 0.15 1 876 1123 79 ALA CA C 55.142 0.15 1 877 1123 79 ALA CB C 17.72 0.15 1 878 1123 79 ALA N N 123.025 0.2 1 879 1124 80 TRP H H 8.521 0.01 1 880 1124 80 TRP HA H 4.07 0.01 1 881 1124 80 TRP HB2 H 3.671 0.01 2 882 1124 80 TRP HB3 H 3.268 0.01 2 883 1124 80 TRP HD1 H 7.28 0.01 1 884 1124 80 TRP HE1 H 10.447 0.01 1 885 1124 80 TRP HE3 H 7.342 0.01 1 886 1124 80 TRP HZ2 H 7.534 0.01 1 887 1124 80 TRP HZ3 H 7.037 0.01 1 888 1124 80 TRP HH2 H 7.249 0.01 1 889 1124 80 TRP C C 178.898 0.15 1 890 1124 80 TRP CA C 61.829 0.15 1 891 1124 80 TRP CB C 28.636 0.15 1 892 1124 80 TRP CD1 C 126.775 0.15 1 893 1124 80 TRP CE3 C 120.17 0.15 1 894 1124 80 TRP CZ2 C 114.829 0.15 1 895 1124 80 TRP CZ3 C 121.435 0.15 1 896 1124 80 TRP CH2 C 124.245 0.15 1 897 1124 80 TRP N N 123.098 0.2 1 898 1124 80 TRP NE1 N 130.538 0.2 1 899 1125 81 LYS H H 8.823 0.01 1 900 1125 81 LYS HA H 3.303 0.01 1 901 1125 81 LYS HB2 H 1.649 0.01 2 902 1125 81 LYS HB3 H 1.619 0.01 2 903 1125 81 LYS HG2 H 1.268 0.01 2 904 1125 81 LYS HG3 H 1.245 0.01 2 905 1125 81 LYS HD2 H 1.466 0.01 2 906 1125 81 LYS HD3 H 1.466 0.01 2 907 1125 81 LYS HE2 H 2.815 0.01 2 908 1125 81 LYS HE3 H 2.723 0.01 2 909 1125 81 LYS C C 178.888 0.15 1 910 1125 81 LYS CA C 59.2 0.15 1 911 1125 81 LYS CB C 32.05 0.15 1 912 1125 81 LYS CG C 24.896 0.15 1 913 1125 81 LYS CD C 29.24 0.15 1 914 1125 81 LYS CE C 41.611 0.15 1 915 1125 81 LYS N N 120.332 0.2 1 916 1126 82 SER H H 7.628 0.01 1 917 1126 82 SER HA H 4.117 0.01 1 918 1126 82 SER HB2 H 3.876 0.01 2 919 1126 82 SER HB3 H 3.876 0.01 2 920 1126 82 SER C C 175.786 0.15 1 921 1126 82 SER CA C 60.61 0.15 1 922 1126 82 SER CB C 63.055 0.15 1 923 1126 82 SER N N 112.785 0.2 1 924 1127 83 LYS H H 7.471 0.01 1 925 1127 83 LYS HA H 4.072 0.01 1 926 1127 83 LYS HB2 H 1.723 0.01 2 927 1127 83 LYS HB3 H 1.723 0.01 2 928 1127 83 LYS HG2 H 1.367 0.01 2 929 1127 83 LYS HG3 H 1.317 0.01 2 930 1127 83 LYS HD2 H 1.6 0.01 2 931 1127 83 LYS HD3 H 1.6 0.01 2 932 1127 83 LYS HE2 H 2.892 0.01 2 933 1127 83 LYS HE3 H 2.892 0.01 2 934 1127 83 LYS C C 176.823 0.15 1 935 1127 83 LYS CA C 57.536 0.15 1 936 1127 83 LYS CB C 32.464 0.15 1 937 1127 83 LYS CG C 24.607 0.15 1 938 1127 83 LYS CD C 29.395 0.15 1 939 1127 83 LYS CE C 41.901 0.15 1 940 1127 83 LYS N N 120.711 0.2 1 941 1128 84 ASN H H 7.535 0.01 1 942 1128 84 ASN HA H 4.43 0.01 1 943 1128 84 ASN HB2 H 2.366 0.01 2 944 1128 84 ASN HB3 H 1.892 0.01 2 945 1128 84 ASN HD21 H 6.619 0.01 2 946 1128 84 ASN HD22 H 6.526 0.01 2 947 1128 84 ASN C C 174.325 0.15 1 948 1128 84 ASN CA C 53.498 0.15 1 949 1128 84 ASN CB C 38.799 0.15 1 950 1128 84 ASN N N 117.077 0.2 1 951 1128 84 ASN ND2 N 113.972 0.2 1 952 1129 85 LYS H H 7.77 0.01 1 953 1129 85 LYS HA H 4.122 0.01 1 954 1129 85 LYS HB2 H 1.782 0.01 2 955 1129 85 LYS HB3 H 1.723 0.01 2 956 1129 85 LYS HG2 H 1.337 0.01 2 957 1129 85 LYS HG3 H 1.337 0.01 2 958 1129 85 LYS HD2 H 1.603 0.01 2 959 1129 85 LYS HD3 H 1.603 0.01 2 960 1129 85 LYS HE2 H 2.9 0.01 2 961 1129 85 LYS HE3 H 2.9 0.01 2 962 1129 85 LYS C C 176.18 0.15 1 963 1129 85 LYS CA C 56.549 0.15 1 964 1129 85 LYS CB C 32.214 0.15 1 965 1129 85 LYS CG C 24.734 0.15 1 966 1129 85 LYS CD C 28.824 0.15 1 967 1129 85 LYS CE C 42.041 0.15 1 968 1129 85 LYS N N 120.604 0.2 1 969 1130 86 LYS H H 8.278 0.01 1 970 1130 86 LYS HA H 4.27 0.01 1 971 1130 86 LYS HB2 H 1.819 0.01 2 972 1130 86 LYS HB3 H 1.667 0.01 2 973 1130 86 LYS HG2 H 1.401 0.01 2 974 1130 86 LYS HG3 H 1.401 0.01 2 975 1130 86 LYS HD2 H 1.639 0.01 2 976 1130 86 LYS HD3 H 1.639 0.01 2 977 1130 86 LYS HE2 H 2.96 0.01 2 978 1130 86 LYS HE3 H 2.96 0.01 2 979 1130 86 LYS C C 175.71 0.15 1 980 1130 86 LYS CA C 56.053 0.15 1 981 1130 86 LYS CB C 32.761 0.15 1 982 1130 86 LYS CG C 24.678 0.15 1 983 1130 86 LYS CD C 28.807 0.15 1 984 1130 86 LYS CE C 42.172 0.15 1 985 1130 86 LYS N N 122.545 0.2 1 986 1131 87 ARG H H 8.054 0.01 1 987 1131 87 ARG HA H 4.098 0.01 1 988 1131 87 ARG HB2 H 1.794 0.01 2 989 1131 87 ARG HB3 H 1.675 0.01 2 990 1131 87 ARG HG2 H 1.554 0.01 2 991 1131 87 ARG HG3 H 1.554 0.01 2 992 1131 87 ARG HD2 H 3.104 0.01 2 993 1131 87 ARG HD3 H 3.104 0.01 2 994 1131 87 ARG HE H 7.223 0.01 1 995 1131 87 ARG CA C 57.381 0.15 1 996 1131 87 ARG CB C 31.217 0.15 1 997 1131 87 ARG CG C 27.277 0.15 1 998 1131 87 ARG CD C 43.44 0.15 1 999 1131 87 ARG N N 128.08 0.2 1 1000 1131 87 ARG NE N 84.851 0.2 1 stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts were assigned manually' loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-13C HSQC' '3D 1H-13C NOESY' '3D HNCO' '3D HNCACB' 'half-filtered 3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 46 9 ILE H H 8.118 0.01 1 2 46 9 ILE HA H 4.065 0.01 1 3 46 9 ILE HB H 1.838 0.01 1 4 46 9 ILE HG12 H 1.467 0.01 2 5 46 9 ILE HG13 H 1.158 0.01 2 6 46 9 ILE HG2 H 0.899 0.01 1 7 46 9 ILE HD1 H 0.844 0.01 1 8 46 9 ILE C C 176.425 0.15 1 9 46 9 ILE CA C 61.46 0.15 1 10 46 9 ILE CB C 38.612 0.15 1 11 46 9 ILE CG1 C 27.396 0.15 1 12 46 9 ILE CG2 C 17.411 0.15 1 13 46 9 ILE CD1 C 12.783 0.15 1 14 46 9 ILE N N 123.481 0.2 1 15 47 10 GLU H H 8.517 0.01 1 16 47 10 GLU HA H 4.231 0.01 1 17 47 10 GLU HB2 H 2.121 0.01 2 18 47 10 GLU HB3 H 2.054 0.01 2 19 47 10 GLU HG2 H 2.349 0.01 2 20 47 10 GLU HG3 H 2.349 0.01 2 21 47 10 GLU C C 176.906 0.15 1 22 47 10 GLU CA C 57.793 0.15 1 23 47 10 GLU CB C 29.81 0.15 1 24 47 10 GLU CG C 36.402 0.15 1 25 47 10 GLU N N 124.244 0.2 1 26 48 11 ASN H H 8.489 0.01 1 27 48 11 ASN HA H 4.625 0.01 1 28 48 11 ASN HB2 H 2.803 0.01 2 29 48 11 ASN HB3 H 2.878 0.01 2 30 48 11 ASN HD21 H 7.11 0.01 2 31 48 11 ASN HD22 H 7.829 0.01 2 32 48 11 ASN C C 175.634 0.15 1 33 48 11 ASN CA C 54.346 0.15 1 34 48 11 ASN CB C 38.859 0.15 1 35 48 11 ASN N N 119.262 0.2 1 36 48 11 ASN ND2 N 112.854 0.2 1 37 49 12 ASP H H 8.363 0.01 1 38 49 12 ASP HA H 4.598 0.01 1 39 49 12 ASP HB2 H 2.724 0.01 2 40 49 12 ASP HB3 H 2.76 0.01 2 41 49 12 ASP C C 178.478 0.15 1 42 49 12 ASP CA C 56.202 0.15 1 43 49 12 ASP CB C 40.547 0.15 1 44 49 12 ASP N N 121.105 0.2 1 45 50 13 GLU H H 8.539 0.01 1 46 50 13 GLU HA H 3.9 0.01 1 47 50 13 GLU HB2 H 2.162 0.01 2 48 50 13 GLU HB3 H 1.853 0.01 2 49 50 13 GLU HG2 H 2.474 0.01 2 50 50 13 GLU HG3 H 2.232 0.01 2 51 50 13 GLU C C 178.214 0.15 1 52 50 13 GLU CA C 59.249 0.15 1 53 50 13 GLU CB C 29.753 0.15 1 54 50 13 GLU CG C 36.691 0.15 1 55 50 13 GLU N N 122.48 0.2 1 56 51 14 ALA H H 7.635 0.01 1 57 51 14 ALA HA H 3.209 0.01 1 58 51 14 ALA HB H 1.062 0.01 1 59 51 14 ALA C C 179.382 0.15 1 60 51 14 ALA CA C 54.734 0.15 1 61 51 14 ALA CB C 18.331 0.15 1 62 51 14 ALA N N 120.208 0.2 1 63 52 15 PHE H H 8.115 0.01 1 64 52 15 PHE HA H 3.857 0.01 1 65 52 15 PHE HB2 H 3.177 0.01 2 66 52 15 PHE HB3 H 3.032 0.01 2 67 52 15 PHE HD1 H 7.132 0.01 3 68 52 15 PHE HD2 H 7.132 0.01 3 69 52 15 PHE HE1 H 7.34 0.01 3 70 52 15 PHE HE2 H 7.34 0.01 3 71 52 15 PHE C C 177.194 0.15 1 72 52 15 PHE CA C 61.84 0.15 1 73 52 15 PHE CB C 38.859 0.15 1 74 52 15 PHE CD1 C 131.651 0.15 3 75 52 15 PHE N N 115.997 0.2 1 76 53 16 ALA H H 8 0.01 1 77 53 16 ALA HA H 4.044 0.01 1 78 53 16 ALA HB H 1.447 0.01 1 79 53 16 ALA C C 180.265 0.15 1 80 53 16 ALA CA C 55.12 0.15 1 81 53 16 ALA CB C 17.402 0.15 1 82 53 16 ALA N N 121.706 0.2 1 83 54 17 ILE H H 7.362 0.01 1 84 54 17 ILE HA H 3.681 0.01 1 85 54 17 ILE HB H 1.667 0.01 1 86 54 17 ILE HG12 H 0.766 0.01 2 87 54 17 ILE HG13 H 1.531 0.01 2 88 54 17 ILE HG2 H 0.833 0.01 1 89 54 17 ILE HD1 H 0.385 0.01 1 90 54 17 ILE C C 178.091 0.15 1 91 54 17 ILE CA C 64.575 0.15 1 92 54 17 ILE CB C 39.582 0.15 1 93 54 17 ILE CG1 C 27.874 0.15 1 94 54 17 ILE CG2 C 17.613 0.15 1 95 54 17 ILE CD1 C 14.115 0.15 1 96 54 17 ILE N N 117.373 0.2 1 97 55 18 LEU H H 7.465 0.01 1 98 55 18 LEU HA H 3.85 0.01 1 99 55 18 LEU HB2 H 1.434 0.01 2 100 55 18 LEU HB3 H 1.127 0.01 2 101 55 18 LEU HG H 1.182 0.01 1 102 55 18 LEU HD1 H 0.349 0.01 2 103 55 18 LEU HD2 H -0.033 0.01 2 104 55 18 LEU C C 176.822 0.15 1 105 55 18 LEU CA C 57.438 0.15 1 106 55 18 LEU CB C 43.629 0.15 1 107 55 18 LEU CG C 26.718 0.15 1 108 55 18 LEU CD1 C 22.382 0.15 2 109 55 18 LEU CD2 C 27.007 0.15 2 110 55 18 LEU N N 117.471 0.2 1 111 56 19 ASP H H 8.918 0.01 1 112 56 19 ASP HA H 4.694 0.01 1 113 56 19 ASP HB2 H 1.62 0.01 2 114 56 19 ASP HB3 H 2.277 0.01 2 115 56 19 ASP C C 177.433 0.15 1 116 56 19 ASP CA C 55.625 0.15 1 117 56 19 ASP CB C 43.918 0.15 1 118 56 19 ASP N N 117.495 0.2 1 119 57 20 GLY H H 7.441 0.01 1 120 57 20 GLY HA2 H 3.876 0.01 2 121 57 20 GLY HA3 H 4.201 0.01 2 122 57 20 GLY C C 175.336 0.15 1 123 57 20 GLY CA C 45.508 0.15 1 124 57 20 GLY N N 102.155 0.2 1 125 58 21 GLY H H 7.326 0.01 1 126 58 21 GLY HA2 H 3.802 0.01 2 127 58 21 GLY HA3 H 4.469 0.01 2 128 58 21 GLY C C 174.541 0.15 1 129 58 21 GLY CA C 45.508 0.15 1 130 58 21 GLY N N 107.481 0.2 1 131 59 22 ALA H H 8.15 0.01 1 132 59 22 ALA HA H 4.444 0.01 1 133 59 22 ALA HB H 1.288 0.01 1 134 59 22 ALA CA C 50.843 0.15 1 135 59 22 ALA CB C 18.191 0.15 1 136 59 22 ALA N N 124.199 0.2 1 137 60 23 PRO HA H 4.422 0.01 1 138 60 23 PRO HB2 H 2.211 0.01 2 139 60 23 PRO HB3 H 2.028 0.01 2 140 60 23 PRO HG2 H 2.017 0.01 2 141 60 23 PRO HG3 H 2.017 0.01 2 142 60 23 PRO HD2 H 3.709 0.01 2 143 60 23 PRO HD3 H 3.709 0.01 2 144 60 23 PRO C C 176.13 0.15 1 145 60 23 PRO CA C 63.286 0.15 1 146 60 23 PRO CB C 31.921 0.15 1 147 60 23 PRO CG C 27.007 0.15 1 148 60 23 PRO CD C 50.278 0.15 1 149 61 24 GLY H H 7.749 0.01 1 150 61 24 GLY HA2 H 3.7 0.01 2 151 61 24 GLY HA3 H 3.7 0.01 2 152 61 24 GLY CA C 46.086 0.15 1 153 61 24 GLY N N 114.19 0.2 1 stop_ save_