data_25381 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the E. coli threonylcarbamoyl-AMP synthase TsaC ; _BMRB_accession_number 25381 _BMRB_flat_file_name bmr25381.str _Entry_type original _Submission_date 2014-12-06 _Accession_date 2014-12-06 _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 Harris Kimberly A. . 2 Bobay Benjamin G. . 3 Sarachan Kathryn L. . 4 Sims Alexis F. . 5 Bilbille Yann . . 6 Deutsch Christopher . . 7 Iwata-Reuyl Dirk . . 8 Agris Paul F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 874 "13C chemical shifts" 723 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-18 update BMRB 'update entry citation' 2015-06-15 original author 'original release' stop_ _Original_release_date 2015-06-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR-based Structural Analysis of Threonylcarbamoyl-AMP Synthase and Its Substrate Interactions ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26060251 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Harris Kimberly A. . 2 Bobay Benjamin G. . 3 Sarachan Kathryn L. . 4 Sims Alexis F. . 5 Bilbille Yann . . 6 Deutsch Christopher . . 7 Iwata-Reuyl Dirk . . 8 Agris Paul F. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 290 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 20032 _Page_last 20043 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'E. coli threonylcarbamoyl-AMP synthase TsaC' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 20655.629 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 189 _Mol_residue_sequence ; NNNLQRDAIAAAIDVLNEER VIAYPTEAVFGVGCDPDSET AVMRLLELKQRPVDKGLILI AANYEQLKPYIDDTMLTDVQ RETIFSRWPGPVTFVFPAPA TTPRWLTGRFDSLAVRVTDH PLVVALCQAYGKPLVSTSAN LSGLPPCRTVDEVRAQFGAA FPVVPGETGGRLNPSEIRDA LTGELFRQG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ASN 2 3 ASN 3 4 ASN 4 5 LEU 5 6 GLN 6 7 ARG 7 8 ASP 8 9 ALA 9 10 ILE 10 11 ALA 11 12 ALA 12 13 ALA 13 14 ILE 14 15 ASP 15 16 VAL 16 17 LEU 17 18 ASN 18 19 GLU 19 20 GLU 20 21 ARG 21 22 VAL 22 23 ILE 23 24 ALA 24 25 TYR 25 26 PRO 26 27 THR 27 28 GLU 28 29 ALA 29 30 VAL 30 31 PHE 31 32 GLY 32 33 VAL 33 34 GLY 34 35 CYS 35 36 ASP 36 37 PRO 37 38 ASP 38 39 SER 39 40 GLU 40 41 THR 41 42 ALA 42 43 VAL 43 44 MET 44 45 ARG 45 46 LEU 46 47 LEU 47 48 GLU 48 49 LEU 49 50 LYS 50 51 GLN 51 52 ARG 52 53 PRO 53 54 VAL 54 55 ASP 55 56 LYS 56 57 GLY 57 58 LEU 58 59 ILE 59 60 LEU 60 61 ILE 61 62 ALA 62 63 ALA 63 64 ASN 64 65 TYR 65 66 GLU 66 67 GLN 67 68 LEU 68 69 LYS 69 70 PRO 70 71 TYR 71 72 ILE 72 73 ASP 73 74 ASP 74 75 THR 75 76 MET 76 77 LEU 77 78 THR 78 79 ASP 79 80 VAL 80 81 GLN 81 82 ARG 82 83 GLU 83 84 THR 84 85 ILE 85 86 PHE 86 87 SER 87 88 ARG 88 89 TRP 89 90 PRO 90 91 GLY 91 92 PRO 92 93 VAL 93 94 THR 94 95 PHE 95 96 VAL 96 97 PHE 97 98 PRO 98 99 ALA 99 100 PRO 100 101 ALA 101 102 THR 102 103 THR 103 104 PRO 104 105 ARG 105 106 TRP 106 107 LEU 107 108 THR 108 109 GLY 109 110 ARG 110 111 PHE 111 112 ASP 112 113 SER 113 114 LEU 114 115 ALA 115 116 VAL 116 117 ARG 117 118 VAL 118 119 THR 119 120 ASP 120 121 HIS 121 122 PRO 122 123 LEU 123 124 VAL 124 125 VAL 125 126 ALA 126 127 LEU 127 128 CYS 128 129 GLN 129 130 ALA 130 131 TYR 131 132 GLY 132 133 LYS 133 134 PRO 134 135 LEU 135 136 VAL 136 137 SER 137 138 THR 138 139 SER 139 140 ALA 140 141 ASN 141 142 LEU 142 143 SER 143 144 GLY 144 145 LEU 145 146 PRO 146 147 PRO 147 148 CYS 148 149 ARG 149 150 THR 150 151 VAL 151 152 ASP 152 153 GLU 153 154 VAL 154 155 ARG 155 156 ALA 156 157 GLN 157 158 PHE 158 159 GLY 159 160 ALA 160 161 ALA 161 162 PHE 162 163 PRO 163 164 VAL 164 165 VAL 165 166 PRO 166 167 GLY 167 168 GLU 168 169 THR 169 170 GLY 170 171 GLY 171 172 ARG 172 173 LEU 173 174 ASN 174 175 PRO 175 176 SER 176 177 GLU 177 178 ILE 178 179 ARG 179 180 ASP 180 181 ALA 181 182 LEU 182 183 THR 183 184 GLY 184 185 GLU 185 186 LEU 186 187 PHE 187 188 ARG 188 189 GLN 189 190 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 _Strain _Variant _Gene_mnemonic $entity E.coli 562 Bacteria . Escherichia coli K12 83333 'B3282, JW3243, rimn, yrdc, tsac' 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 'recombinant technology' . Escherichia coli . pET21 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 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '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 mM '[U-100% 13C; U-100% 15N]' D2O 10 % '[U-100% 2H]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' 'Pf1 bacteriophage' 12 mg/mL 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _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_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II' _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_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_15N_TOCSY-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N TOCSY-HSQC' _Sample_label $sample_1 save_ save_1H-15N_HSQC-IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N HSQC-IPAP' _Sample_label $sample_2 save_ save_1H-15N_TROSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N TROSY' _Sample_label $sample_1 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' 120 . mM pH 6.8 . pH pressure 1 . atm temperature 298 . 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 4.77 internal indirect . . . 0.25144 water H 1 protons ppm 4.77 internal direct . . . 1.0 water N 15 protons ppm 4.77 internal indirect . . . 0.10132 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D H(CCO)NH' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _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 3 2 ASN HA H 4.623 0.05 1 2 3 2 ASN C C 174.127 0.197 1 3 3 2 ASN CA C 53.199 0.011 1 4 3 2 ASN CB C 38.892 0.184 1 5 4 3 ASN H H 8.567 0.068 1 6 4 3 ASN HA H 4.636 0.299 1 7 4 3 ASN C C 173.961 0.011 1 8 4 3 ASN CA C 54.075 0.007 1 9 4 3 ASN CB C 38.287 0.189 1 10 4 3 ASN N N 121.054 0.129 1 11 5 4 LEU H H 8.084 0.012 1 12 5 4 LEU HA H 4.151 0 1 13 5 4 LEU HB2 H 1.687 0.002 2 14 5 4 LEU HB3 H 1.511 0.002 2 15 5 4 LEU HD1 H 0.944 0 2 16 5 4 LEU HD2 H 0.804 0 2 17 5 4 LEU C C 177.157 0.027 1 18 5 4 LEU CA C 56.708 0.017 1 19 5 4 LEU CB C 41.788 0.103 1 20 5 4 LEU CG C 26.691 0.023 1 21 5 4 LEU CD1 C 24.9 0.011 2 22 5 4 LEU CD2 C 23.01 0.088 2 23 5 4 LEU N N 123.529 0.062 1 24 6 5 GLN H H 8.31 0.088 1 25 6 5 GLN HA H 4.062 0.037 1 26 6 5 GLN HB2 H 1.953 0 2 27 6 5 GLN HB3 H 2.043 0.05 2 28 6 5 GLN HG2 H 2.344 0.005 2 29 6 5 GLN HG3 H 2.194 0.011 2 30 6 5 GLN C C 175.439 0.016 1 31 6 5 GLN CA C 57.994 0.013 1 32 6 5 GLN CB C 28.954 0.118 1 33 6 5 GLN CG C 34.302 0.024 1 34 6 5 GLN N N 122.323 0.005 1 35 7 6 ARG H H 8.164 0.437 1 36 7 6 ARG HA H 4.023 0.05 1 37 7 6 ARG HB2 H 1.383 0.02 1 38 7 6 ARG HB3 H 1.383 0.02 1 39 7 6 ARG HG2 H 1.52 0.002 1 40 7 6 ARG HG3 H 1.52 0.002 1 41 7 6 ARG HD2 H 3.111 0 2 42 7 6 ARG HD3 H 3.234 0.002 2 43 7 6 ARG C C 177.094 0.012 1 44 7 6 ARG CA C 58.748 0.01 1 45 7 6 ARG CB C 29.783 0.235 1 46 7 6 ARG CG C 26.641 0.22 1 47 7 6 ARG CD C 43.007 0 1 48 7 6 ARG N N 122.314 0.098 1 49 8 7 ASP H H 8.33 0.034 1 50 8 7 ASP HA H 4.42 0.029 1 51 8 7 ASP HB2 H 2.648 0 2 52 8 7 ASP HB3 H 2.761 0 2 53 8 7 ASP C C 176.645 0.015 1 54 8 7 ASP CA C 56.286 0.012 1 55 8 7 ASP CB C 40.228 0.11 1 56 8 7 ASP N N 122.398 0.003 1 57 9 8 ALA H H 8.191 0.039 1 58 9 8 ALA HA H 4.161 0.031 1 59 9 8 ALA HB H 1.543 0.082 1 60 9 8 ALA C C 179.393 0.002 1 61 9 8 ALA CA C 54.876 0.009 1 62 9 8 ALA CB C 18.839 0.116 1 63 9 8 ALA N N 126.091 0.078 1 64 10 9 ILE H H 8.177 0.05 1 65 10 9 ILE HA H 3.525 0 1 66 10 9 ILE HB H 1.905 0 1 67 10 9 ILE HG12 H 0.742 0.082 2 68 10 9 ILE HG13 H 0.742 0.082 2 69 10 9 ILE HG2 H 0.734 0 1 70 10 9 ILE C C 175.414 0.026 1 71 10 9 ILE CA C 64.916 0.005 1 72 10 9 ILE CB C 37.411 0.112 1 73 10 9 ILE CG1 C 29.705 0.16 1 74 10 9 ILE CG2 C 17.239 0.002 1 75 10 9 ILE CD1 C 12.364 0.043 1 76 10 9 ILE N N 121.817 0.029 1 77 11 10 ALA H H 7.906 0.044 1 78 11 10 ALA HA H 3.946 0.011 1 79 11 10 ALA HB H 1.398 0.206 1 80 11 10 ALA C C 178.972 0.021 1 81 11 10 ALA CA C 55.432 0.009 1 82 11 10 ALA CB C 17.861 0.102 1 83 11 10 ALA N N 123.77 0.056 1 84 12 11 ALA H H 7.922 0.037 1 85 12 11 ALA HA H 4.081 0.024 1 86 12 11 ALA HB H 1.389 0.106 1 87 12 11 ALA C C 178.989 0.014 1 88 12 11 ALA CA C 54.654 0.005 1 89 12 11 ALA CB C 17.682 0.126 1 90 12 11 ALA N N 120.766 0.039 1 91 13 12 ALA H H 7.793 0.039 1 92 13 12 ALA HA H 3.783 0.006 1 93 13 12 ALA HB H 1.284 0.135 1 94 13 12 ALA C C 177.735 0.025 1 95 13 12 ALA CA C 54.752 0.005 1 96 13 12 ALA CB C 18.359 0.051 1 97 13 12 ALA N N 123.093 0 1 98 14 13 ILE H H 8.101 0.006 1 99 14 13 ILE HA H 3.094 0 1 100 14 13 ILE HB H 1.835 0 1 101 14 13 ILE HG12 H 0.966 0.001 2 102 14 13 ILE HG13 H 0.966 0.001 2 103 14 13 ILE HG2 H 0.76 0 1 104 14 13 ILE C C 176.036 0.011 1 105 14 13 ILE CA C 65.331 0.006 1 106 14 13 ILE CB C 37.71 0.108 1 107 14 13 ILE CG1 C 31.466 0.033 1 108 14 13 ILE CG2 C 20.721 0.003 1 109 14 13 ILE CD1 C 13.459 0.003 1 110 14 13 ILE N N 120.835 0.015 1 111 15 14 ASP H H 7.456 0.038 1 112 15 14 ASP HA H 4.379 0.144 1 113 15 14 ASP HB2 H 2.709 0.015 1 114 15 14 ASP HB3 H 2.709 0.015 1 115 15 14 ASP C C 177.414 0.042 1 116 15 14 ASP CA C 57.885 0.005 1 117 15 14 ASP CB C 39.705 0.117 1 118 15 14 ASP N N 121.557 0.03 1 119 16 15 VAL H H 7.146 0.024 1 120 16 15 VAL HA H 3.454 0.012 1 121 16 15 VAL HB H 1.964 0.011 1 122 16 15 VAL HG1 H 0.847 0.148 2 123 16 15 VAL HG2 H 0.515 0 2 124 16 15 VAL C C 178.087 0.008 1 125 16 15 VAL CA C 66.5 0.013 1 126 16 15 VAL CB C 31.134 0.081 1 127 16 15 VAL CG1 C 22.165 0.024 2 128 16 15 VAL CG2 C 22.404 0.208 2 129 16 15 VAL N N 121.544 0.015 1 130 17 16 LEU H H 8.503 0 1 131 17 16 LEU HA H 4.511 0 1 132 17 16 LEU HB2 H 1.308 0 2 133 17 16 LEU HB3 H 1.429 0 2 134 17 16 LEU HG H 0.526 0 1 135 17 16 LEU HD1 H -0.33 0 2 136 17 16 LEU HD2 H -0.232 0.1 2 137 17 16 LEU C C 181.58 0.009 1 138 17 16 LEU CA C 57.454 0.007 1 139 17 16 LEU CB C 40.991 0.115 1 140 17 16 LEU CG C 27.297 0 1 141 17 16 LEU CD1 C 23.706 0 2 142 17 16 LEU CD2 C 23.615 0.076 2 143 17 16 LEU N N 123.377 0.015 1 144 18 17 ASN H H 8.773 0.042 1 145 18 17 ASN HA H 4.723 0.182 1 146 18 17 ASN HB2 H 3.021 0 2 147 18 17 ASN HB3 H 2.899 0 2 148 18 17 ASN C C 174.689 0.008 1 149 18 17 ASN CA C 54.922 0.007 1 150 18 17 ASN CB C 38.039 0.133 1 151 18 17 ASN N N 121.118 0.025 1 152 19 18 GLU H H 7.585 0.18 1 153 19 18 GLU HA H 4.414 0.011 1 154 19 18 GLU HB2 H 2.046 0.03 2 155 19 18 GLU HB3 H 2.228 0.1 2 156 19 18 GLU HG2 H 2.587 0 2 157 19 18 GLU HG3 H 2.49 0.023 2 158 19 18 GLU C C 173.511 0.02 1 159 19 18 GLU CA C 56.045 0.005 1 160 19 18 GLU CB C 29.558 0.16 1 161 19 18 GLU CG C 36.341 0.013 1 162 19 18 GLU N N 122.095 0.085 1 163 20 19 GLU H H 7.981 0.163 1 164 20 19 GLU HA H 3.921 0 1 165 20 19 GLU HB2 H 2.012 0 2 166 20 19 GLU HB3 H 1.838 0.05 2 167 20 19 GLU HG2 H 2.429 0.002 2 168 20 19 GLU HG3 H 2.22 0.019 2 169 20 19 GLU C C 173.674 0.012 1 170 20 19 GLU CA C 57.588 0.008 1 171 20 19 GLU CB C 26.401 0.13 1 172 20 19 GLU CG C 37.883 0.003 1 173 20 19 GLU N N 112.784 0.099 1 174 21 20 ARG H H 6.939 0.172 1 175 21 20 ARG HA H 4.602 0.087 1 176 21 20 ARG HB2 H 1.56 0 2 177 21 20 ARG HB3 H 1.581 0.05 2 178 21 20 ARG HD2 H 3.102 0 2 179 21 20 ARG HD3 H 3.183 0.011 2 180 21 20 ARG C C 172.958 0.019 1 181 21 20 ARG CA C 54.453 0.009 1 182 21 20 ARG CB C 33.313 0.114 1 183 21 20 ARG CD C 43.853 0.008 1 184 21 20 ARG N N 117.844 0.015 1 185 22 21 VAL H H 7.306 0.011 1 186 22 21 VAL HA H 4.358 0.002 1 187 22 21 VAL HB H 1.791 0.002 1 188 22 21 VAL HG1 H 0.996 0.298 2 189 22 21 VAL HG2 H 0.752 0 2 190 22 21 VAL C C 173.302 0.012 1 191 22 21 VAL CA C 61.144 0.007 1 192 22 21 VAL CB C 33.697 0.097 1 193 22 21 VAL CG1 C 22.413 0.062 2 194 22 21 VAL CG2 C 22.205 0.122 2 195 22 21 VAL N N 119.997 0.051 1 196 23 22 ILE H H 8.115 0 1 197 23 22 ILE HA H 4.782 0.02 1 198 23 22 ILE HB H 1.523 0.05 1 199 23 22 ILE HG12 H 0.436 0.003 2 200 23 22 ILE HG13 H 0.436 0.003 2 201 23 22 ILE HG2 H 0.611 0.05 1 202 23 22 ILE HD1 H 0.821 0.015 1 203 23 22 ILE C C 172.762 0.035 1 204 23 22 ILE CA C 58.765 0.006 1 205 23 22 ILE CB C 42.618 0.074 1 206 23 22 ILE CG2 C 16.791 0.206 1 207 23 22 ILE CD1 C 14.603 0 1 208 23 22 ILE N N 116.971 0.044 1 209 24 23 ALA H H 8.439 0.056 1 210 24 23 ALA HA H 5.851 0.01 1 211 24 23 ALA HB H 1.305 0.244 1 212 24 23 ALA C C 175.197 0.013 1 213 24 23 ALA CA C 49.902 0.009 1 214 24 23 ALA CB C 22.442 0.273 1 215 24 23 ALA N N 123.094 0.053 1 216 25 24 TYR H H 8.491 0 1 217 25 24 TYR HA H 5.044 0 1 218 25 24 TYR HB2 H 1.848 0 2 219 25 24 TYR HB3 H 1.978 0 2 220 25 24 TYR CA C 54.646 0.011 1 221 25 24 TYR CB C 36.141 0.141 1 222 25 24 TYR N N 117.844 0 1 223 26 25 PRO HA H 3.588 0 1 224 26 25 PRO HB2 H 1.265 0 2 225 26 25 PRO HB3 H 1.317 0 2 226 26 25 PRO HG2 H 1.03 0 2 227 26 25 PRO HG3 H 0.978 0.016 2 228 26 25 PRO HD2 H 3.144 0 2 229 26 25 PRO HD3 H 3.049 0 2 230 26 25 PRO C C 172.404 0.249 1 231 26 25 PRO CA C 62.435 0.078 1 232 26 25 PRO CB C 30.815 0 1 233 26 25 PRO CD C 48.738 0.18 1 234 27 26 THR H H 6.124 0.173 1 235 27 26 THR HA H 3.892 0.023 1 236 27 26 THR HB H 4.204 0.003 1 237 27 26 THR HG2 H 0.786 0.15 1 238 27 26 THR C C 172.016 0.045 1 239 27 26 THR CA C 60.004 0.005 1 240 27 26 THR CB C 69.546 0.128 1 241 27 26 THR CG2 C 23.666 0.021 1 242 27 26 THR N N 106.959 0.025 1 243 28 27 GLU H H 10.237 0 1 244 28 27 GLU HB2 H 2.066 0 1 245 28 27 GLU HB3 H 2.066 0 1 246 28 27 GLU HG2 H 2.631 0 1 247 28 27 GLU HG3 H 2.631 0 1 248 28 27 GLU C C 174.617 0.013 1 249 28 27 GLU CB C 28.441 0.062 1 250 28 27 GLU CG C 37.593 0.17 1 251 28 27 GLU N N 122.315 0.015 1 252 29 28 ALA H H 8.934 0.02 1 253 29 28 ALA HA H 4.82 0.02 1 254 29 28 ALA HB H 1.079 0.247 1 255 29 28 ALA C C 175.465 0.024 1 256 29 28 ALA CA C 52.585 0.007 1 257 29 28 ALA CB C 22.223 0.206 1 258 29 28 ALA N N 119.826 0.068 1 259 30 29 VAL H H 7.409 0.124 1 260 30 29 VAL HA H 4.793 0 1 261 30 29 VAL HB H 2.344 0.007 1 262 30 29 VAL HG1 H 0.812 0.006 2 263 30 29 VAL HG2 H 0.603 0 2 264 30 29 VAL C C 175.765 0.006 1 265 30 29 VAL CA C 58.59 0.205 1 266 30 29 VAL CB C 35.927 0.153 1 267 30 29 VAL CG1 C 22.224 0.025 1 268 30 29 VAL CG2 C 22.224 0.025 1 269 30 29 VAL N N 109.492 0.036 1 270 31 30 PHE H H 9.269 0.042 1 271 31 30 PHE HA H 4.25 0.141 1 272 31 30 PHE C C 173.267 0.003 1 273 31 30 PHE CA C 59.713 0.005 1 274 31 30 PHE CB C 39.198 0.076 1 275 31 30 PHE N N 124.493 0.028 1 276 32 31 GLY H H 9.239 0.122 1 277 32 31 GLY HA2 H 4.816 0.012 1 278 32 31 GLY HA3 H 4.816 0.012 1 279 32 31 GLY C C 171.892 0.009 1 280 32 31 GLY CA C 42.889 0.007 1 281 32 31 GLY N N 111.549 0.026 1 282 33 32 VAL H H 8.642 0.02 1 283 33 32 VAL HA H 5.368 0.024 1 284 33 32 VAL HB H 1.695 0.041 1 285 33 32 VAL HG1 H 0.317 0 2 286 33 32 VAL HG2 H 0.585 0.199 2 287 33 32 VAL C C 173.984 0.013 1 288 33 32 VAL CA C 58.888 0.006 1 289 33 32 VAL CB C 34.559 0.164 1 290 33 32 VAL CG1 C 19.438 0.027 2 291 33 32 VAL CG2 C 21.925 0.081 2 292 33 32 VAL N N 112.436 0.058 1 293 34 33 GLY H H 8.77 0.135 1 294 34 33 GLY HA2 H 4.133 0.012 2 295 34 33 GLY HA3 H 4.612 0.014 2 296 34 33 GLY C C 169.405 0.008 1 297 34 33 GLY CA C 46.446 0.007 1 298 34 33 GLY N N 106.139 0.101 1 299 35 34 CYS H H 6.97 0.002 1 300 35 34 CYS HA H 4.732 0.124 1 301 35 34 CYS HB2 H 3.781 0 2 302 35 34 CYS HB3 H 3.65 0 2 303 35 34 CYS HG H 2.502 0 1 304 35 34 CYS C C 169.522 0.017 1 305 35 34 CYS CA C 55.449 0.006 1 306 35 34 CYS CB C 31.276 0.123 1 307 35 34 CYS N N 111.171 0.009 1 308 36 35 ASP H H 8.649 0 1 309 36 35 ASP C C 173.912 0.028 1 310 36 35 ASP CA C 51.711 0.005 1 311 36 35 ASP CB C 42.608 0.249 1 312 36 35 ASP N N 122.294 0 1 313 37 36 PRO HA H 4.448 0 1 314 37 36 PRO HB2 H 2.558 0 2 315 37 36 PRO HB3 H 2.661 0.012 2 316 37 36 PRO HG2 H 1.73 0.028 2 317 37 36 PRO HG3 H 1.913 0 2 318 37 36 PRO HD2 H 4.112 0.02 2 319 37 36 PRO HD3 H 4.258 0 2 320 37 36 PRO C C 175.124 0 1 321 37 36 PRO CA C 64.167 0.096 1 322 37 36 PRO CB C 32.747 0.006 1 323 37 36 PRO CG C 26.601 0 1 324 37 36 PRO CD C 51.972 0.051 1 325 38 37 ASP H H 8.264 0.028 1 326 38 37 ASP HA H 4.875 0.175 1 327 38 37 ASP HB2 H 2.992 0 1 328 38 37 ASP HB3 H 2.992 0 1 329 38 37 ASP C C 174.513 0.02 1 330 38 37 ASP CA C 54.803 0.006 1 331 38 37 ASP CB C 41.797 0.158 1 332 38 37 ASP N N 115.438 0.03 1 333 39 38 SER H H 7.183 0.027 1 334 39 38 SER HA H 4.644 0.065 1 335 39 38 SER HB2 H 3.925 0.006 2 336 39 38 SER HB3 H 3.755 0 2 337 39 38 SER C C 171.643 0.024 1 338 39 38 SER CA C 55.128 0.005 1 339 39 38 SER CB C 62.124 0.248 1 340 39 38 SER N N 116.126 0 1 341 40 39 GLU H H 8.418 0 1 342 40 39 GLU HB2 H 1.26 0 2 343 40 39 GLU HG2 H 1.654 0 2 344 40 39 GLU HG3 H 1.796 0 2 345 40 39 GLU C C 176.461 0.031 1 346 40 39 GLU CA C 59.315 0.009 1 347 40 39 GLU CB C 28.593 0.061 1 348 40 39 GLU CG C 35.953 0.248 1 349 40 39 GLU N N 133.762 0.025 1 350 41 40 THR H H 7.809 0.198 1 351 41 40 THR HA H 3.485 0.011 1 352 41 40 THR HB H 3.662 0.003 1 353 41 40 THR HG2 H 0.978 0.05 1 354 41 40 THR C C 174.834 0.018 1 355 41 40 THR CA C 66.112 0.008 1 356 41 40 THR CB C 68.691 0.082 1 357 41 40 THR CG2 C 20.977 0.035 1 358 41 40 THR N N 115.16 0.015 1 359 42 41 ALA H H 8.513 0.002 1 360 42 41 ALA HA H 3.811 0.006 1 361 42 41 ALA HB H 1.32 0.111 1 362 42 41 ALA C C 177.238 0 1 363 42 41 ALA CA C 55.584 0.006 1 364 42 41 ALA CB C 19.041 0.175 1 365 42 41 ALA N N 127.352 0 1 366 43 42 VAL H H 8.072 0.002 1 367 43 42 VAL HA H 3.947 0.006 1 368 43 42 VAL HB H 1.433 0.033 1 369 43 42 VAL HG1 H 1.022 0.05 2 370 43 42 VAL HG2 H 0.822 0.049 2 371 43 42 VAL C C 177.114 0.045 1 372 43 42 VAL CA C 66.748 0.006 1 373 43 42 VAL CB C 30.928 0.068 1 374 43 42 VAL CG1 C 24.761 0.565 2 375 43 42 VAL CG2 C 22.075 0.238 2 376 43 42 VAL N N 119.488 0.031 1 377 44 43 MET H H 8.632 0.298 1 378 44 43 MET HA H 4.343 0 1 379 44 43 MET HB2 H 1.872 0 2 380 44 43 MET HB3 H 2.095 0.15 2 381 44 43 MET HG2 H 2.598 0 2 382 44 43 MET HG3 H 2.722 0 2 383 44 43 MET C C 179.321 0.015 1 384 44 43 MET CA C 57.535 0.006 1 385 44 43 MET CB C 29.601 0.076 1 386 44 43 MET CG C 32.222 0.037 1 387 44 43 MET N N 119.188 0 1 388 45 44 ARG H H 7.895 0 1 389 45 44 ARG HA H 4.085 0 1 390 45 44 ARG HB2 H 1.85 0 2 391 45 44 ARG HB3 H 1.51 0 2 392 45 44 ARG HG2 H 1.64 0 1 393 45 44 ARG HG3 H 1.64 0 1 394 45 44 ARG HD2 H 3.236 0 2 395 45 44 ARG HD3 H 3.044 0 2 396 45 44 ARG C C 178.077 0.003 1 397 45 44 ARG CA C 59.984 0.01 1 398 45 44 ARG CB C 29.426 0.104 1 399 45 44 ARG CG C 27.795 0.281 1 400 45 44 ARG CD C 43.612 0 1 401 45 44 ARG N N 123.343 0 1 402 46 45 LEU H H 8.337 0.063 1 403 46 45 LEU HA H 3.878 0 1 404 46 45 LEU HB2 H 1.421 0 2 405 46 45 LEU HB3 H 1.417 0 2 406 46 45 LEU HG H 2.087 0.003 1 407 46 45 LEU HD1 H 0.809 0 2 408 46 45 LEU HD2 H 0.661 0 2 409 46 45 LEU C C 176.844 0.021 1 410 46 45 LEU CA C 59.415 0.01 1 411 46 45 LEU CB C 41.523 0.058 1 412 46 45 LEU CG C 27.702 0.072 1 413 46 45 LEU CD1 C 24.015 0.03 2 414 46 45 LEU CD2 C 26.108 0.137 2 415 46 45 LEU N N 126.501 0.081 1 416 47 46 LEU H H 9.058 0 1 417 47 46 LEU HA H 3.872 0 1 418 47 46 LEU HB2 H 1.609 0.05 2 419 47 46 LEU HB3 H 1.47 0.006 2 420 47 46 LEU HG H 2.071 0.149 1 421 47 46 LEU HD1 H 0.987 0.011 2 422 47 46 LEU HD2 H 0.812 0.011 2 423 47 46 LEU C C 178.703 0.01 1 424 47 46 LEU CA C 58.419 0.006 1 425 47 46 LEU CB C 39.694 0.059 1 426 47 46 LEU CG C 26.253 0.078 1 427 47 46 LEU CD1 C 22.97 0.006 1 428 47 46 LEU CD2 C 22.97 0.006 1 429 47 46 LEU N N 121.23 0.041 1 430 48 47 GLU H H 8.227 0.104 1 431 48 47 GLU HA H 4.068 0 1 432 48 47 GLU HB2 H 2.02 0.02 2 433 48 47 GLU HB3 H 2.109 0 2 434 48 47 GLU HG2 H 2.406 0.016 2 435 48 47 GLU HG3 H 2.283 0 2 436 48 47 GLU C C 178.367 0.009 1 437 48 47 GLU CA C 59.087 0.007 1 438 48 47 GLU CB C 29.436 0.181 1 439 48 47 GLU CG C 36.152 0.011 1 440 48 47 GLU N N 121.525 0.053 1 441 49 48 LEU H H 7.939 0.38 1 442 49 48 LEU HA H 4.116 0.056 1 443 49 48 LEU HB2 H 1.256 0 2 444 49 48 LEU HB3 H 1.216 0 2 445 49 48 LEU HG H 1.909 0 1 446 49 48 LEU HD1 H 0.928 0 2 447 49 48 LEU HD2 H 0.999 0.05 2 448 49 48 LEU C C 177.466 0 1 449 49 48 LEU CA C 57.929 0.005 1 450 49 48 LEU CB C 42.643 0.095 1 451 49 48 LEU CG C 26.554 0.297 1 452 49 48 LEU CD1 C 25.258 0.006 2 453 49 48 LEU CD2 C 23.915 0.173 2 454 49 48 LEU N N 123.333 0.015 1 455 50 49 LYS H H 7.746 0.055 1 456 50 49 LYS HA H 4.051 0.024 1 457 50 49 LYS HB2 H 1.977 0.003 2 458 50 49 LYS HB3 H 2.027 0.02 2 459 50 49 LYS HG2 H 0.821 0 2 460 50 49 LYS HG3 H 1.118 0 2 461 50 49 LYS HD2 H 1.55 0.026 2 462 50 49 LYS HD3 H 1.739 0.024 2 463 50 49 LYS HE2 H 3.118 0.011 2 464 50 49 LYS HE3 H 3.258 0 2 465 50 49 LYS C C 173.967 0.013 1 466 50 49 LYS CA C 55.96 0.008 1 467 50 49 LYS CB C 31.615 0.22 1 468 50 49 LYS CE C 40.729 0.183 1 469 50 49 LYS N N 114.639 0.083 1 470 51 50 GLN H H 8.057 0.095 1 471 51 50 GLN HA H 4.579 0.029 1 472 51 50 GLN HB2 H 2.141 0.028 2 473 51 50 GLN HB3 H 2.316 0.05 2 474 51 50 GLN C C 173.267 0.03 1 475 51 50 GLN CA C 56.828 0.009 1 476 51 50 GLN CB C 26.439 0.434 1 477 51 50 GLN CG C 34.312 0.003 1 478 51 50 GLN N N 120.082 0.028 1 479 52 51 ARG H H 8.146 0 1 480 52 51 ARG HA H 4.951 0 1 481 52 51 ARG HB2 H 1.526 0 2 482 52 51 ARG HB3 H 1.62 0 2 483 52 51 ARG C C 172.109 0.028 1 484 52 51 ARG CA C 52.358 0.01 1 485 52 51 ARG CB C 34.449 0.05 1 486 52 51 ARG N N 123.269 0 1 487 53 52 PRO HA H 3.942 0 1 488 53 52 PRO HB2 H 2.171 0.199 2 489 53 52 PRO HB3 H 2.376 0.181 2 490 53 52 PRO HG2 H 2.193 0 2 491 53 52 PRO HG3 H 2.025 0.032 2 492 53 52 PRO HD2 H 3.5 0 2 493 53 52 PRO HD3 H 3.542 0.019 2 494 53 52 PRO C C 177.456 0.037 1 495 53 52 PRO CA C 62.416 0.071 1 496 53 52 PRO CB C 32.547 0.028 1 497 53 52 PRO CG C 27.696 0.13 1 498 53 52 PRO CD C 51.139 0.045 1 499 54 53 VAL H H 8.871 0.012 1 500 54 53 VAL HA H 4.732 0.015 1 501 54 53 VAL HB H 2.053 0.006 1 502 54 53 VAL HG1 H 0.908 0.149 2 503 54 53 VAL HG2 H 1.11 0.1 2 504 54 53 VAL C C 174.627 0.007 1 505 54 53 VAL CA C 63.252 0.006 1 506 54 53 VAL CB C 32.246 0.109 1 507 54 53 VAL CG1 C 21.776 0 2 508 54 53 VAL CG2 C 19.139 0.135 2 509 54 53 VAL N N 125.681 0.051 1 510 55 54 ASP H H 8.063 0.028 1 511 55 54 ASP HA H 4.257 0.2 1 512 55 54 ASP HB2 H 2.418 0 2 513 55 54 ASP HB3 H 2.513 0 2 514 55 54 ASP C C 176.255 0.031 1 515 55 54 ASP CA C 55.477 0.008 1 516 55 54 ASP CB C 41.176 0.173 1 517 55 54 ASP N N 117.827 0.012 1 518 56 55 LYS H H 7.071 0 1 519 56 55 LYS HA H 4.261 0.05 1 520 56 55 LYS HB2 H 2.011 0 2 521 56 55 LYS HB3 H 1.907 0 2 522 56 55 LYS HD2 H 1.628 0 2 523 56 55 LYS HD3 H 1.505 0 2 524 56 55 LYS HE2 H 2.939 0 2 525 56 55 LYS HE3 H 3.046 0 2 526 56 55 LYS C C 176.149 0.019 1 527 56 55 LYS CA C 59.494 0.007 1 528 56 55 LYS CB C 32.755 0.185 1 529 56 55 LYS CG C 25.853 0 1 530 56 55 LYS CD C 28.89 0.012 1 531 56 55 LYS CE C 41.722 0.171 1 532 56 55 LYS N N 119.33 0.047 1 533 57 56 GLY H H 7.078 0.114 1 534 57 56 GLY HA2 H 3.744 0.02 2 535 57 56 GLY HA3 H 4.169 0.019 2 536 57 56 GLY C C 170.742 0.012 1 537 57 56 GLY CA C 43.946 0.007 1 538 57 56 GLY N N 107.729 0.044 1 539 58 57 LEU H H 8.558 0 1 540 58 57 LEU HA H 4.798 0.002 1 541 58 57 LEU HG H 1.645 0 1 542 58 57 LEU HD1 H 0.841 0 2 543 58 57 LEU HD2 H 1.068 0 2 544 58 57 LEU C C 173.446 0.026 1 545 58 57 LEU CA C 53.591 0.006 1 546 58 57 LEU CB C 47.742 0.163 1 547 58 57 LEU CG C 26.999 0.093 1 548 58 57 LEU CD1 C 22.224 0.031 1 549 58 57 LEU CD2 C 22.224 0.031 1 550 58 57 LEU N N 121.988 0.067 1 551 59 58 ILE H H 7.588 0.02 1 552 59 58 ILE HA H 4.754 0.099 1 553 59 58 ILE HB H 1.844 0 1 554 59 58 ILE HG12 H 0.821 0.003 2 555 59 58 ILE HG13 H 0.821 0.003 2 556 59 58 ILE HG2 H 0.629 0 1 557 59 58 ILE C C 175.134 0.018 1 558 59 58 ILE CA C 59.809 0.008 1 559 59 58 ILE CB C 33.35 0.111 1 560 59 58 ILE CG1 C 30.581 0 1 561 59 58 ILE CG2 C 17.349 0.011 1 562 59 58 ILE CD1 C 14.264 0.038 1 563 59 58 ILE N N 121.051 0.039 1 564 60 59 LEU H H 8.085 0 1 565 60 59 LEU HA H 5.149 0 1 566 60 59 LEU HB2 H 1.482 0.015 2 567 60 59 LEU HB3 H 1.365 0.002 2 568 60 59 LEU HD1 H 0.104 0.1 2 569 60 59 LEU HD2 H 0.397 0 2 570 60 59 LEU C C 173.283 0 1 571 60 59 LEU CA C 53.068 0.006 1 572 60 59 LEU CB C 44.011 0.101 1 573 60 59 LEU CG C 25.112 0 1 574 60 59 LEU CD1 C 23.218 0.028 2 575 60 59 LEU CD2 C 21.618 0.12 2 576 60 59 LEU N N 123.383 0.043 1 577 61 60 ILE H H 9.22 0 1 578 61 60 ILE HA H 5.325 0 1 579 61 60 ILE HB H 1.381 0 1 580 61 60 ILE HG12 H 0.981 0 2 581 61 60 ILE HG13 H 0.981 0 2 582 61 60 ILE HG2 H 0.824 0.05 1 583 61 60 ILE C C 171.26 0.005 1 584 61 60 ILE CA C 58.623 0.009 1 585 61 60 ILE CB C 43.049 0.047 1 586 61 60 ILE CG1 C 28.79 0.122 1 587 61 60 ILE CG2 C 16.055 0.049 1 588 61 60 ILE CD1 C 14.413 0.028 1 589 61 60 ILE N N 124.485 0.029 1 590 62 61 ALA H H 8.15 0.044 1 591 62 61 ALA HA H 5.169 0.029 1 592 62 61 ALA HB H 1.322 0.178 1 593 62 61 ALA C C 174.244 0.007 1 594 62 61 ALA CA C 50.801 0.008 1 595 62 61 ALA CB C 24.61 0.278 1 596 62 61 ALA N N 125.122 0.064 1 597 63 62 ALA H H 7.854 0.02 1 598 63 62 ALA HA H 4.133 0.032 1 599 63 62 ALA HB H 1.351 0.069 1 600 63 62 ALA C C 175.974 0.022 1 601 63 62 ALA CA C 52.642 0.006 1 602 63 62 ALA CB C 21.447 0.217 1 603 63 62 ALA N N 118.365 0.015 1 604 64 63 ASN H H 7.219 0.022 1 605 64 63 ASN HA H 4.41 0.173 1 606 64 63 ASN C C 172.472 0.005 1 607 64 63 ASN CA C 52.031 0.005 1 608 64 63 ASN CB C 39.882 0.208 1 609 64 63 ASN N N 109.697 0.015 1 610 65 64 TYR H H 9.144 0.013 1 611 65 64 TYR HA H 3.796 0.111 1 612 65 64 TYR HB2 H 3.061 0 2 613 65 64 TYR HB3 H 2.746 0 2 614 65 64 TYR C C 175.528 0.035 1 615 65 64 TYR CA C 60.665 0.009 1 616 65 64 TYR CB C 39.017 0.152 1 617 65 64 TYR N N 122.161 0 1 618 66 65 GLU H H 8.524 0.133 1 619 66 65 GLU HA H 3.55 0.02 1 620 66 65 GLU HB2 H 1.813 0.025 2 621 66 65 GLU HB3 H 1.958 0.15 2 622 66 65 GLU HG2 H 2.147 0.023 2 623 66 65 GLU HG3 H 2.307 0.02 2 624 66 65 GLU C C 177.87 0.026 1 625 66 65 GLU CA C 60.267 0.007 1 626 66 65 GLU CB C 28.18 0.253 1 627 66 65 GLU CG C 36.898 0.018 1 628 66 65 GLU N N 119.993 0.064 1 629 67 66 GLN H H 7.584 0.218 1 630 67 66 GLN HA H 3.968 0 1 631 67 66 GLN HB2 H 2.624 0 2 632 67 66 GLN HB3 H 2.508 0 2 633 67 66 GLN HG2 H 2.065 0 2 634 67 66 GLN HG3 H 1.473 0 2 635 67 66 GLN C C 175.787 0.004 1 636 67 66 GLN CA C 58.235 0.009 1 637 67 66 GLN CB C 29.709 0.152 1 638 67 66 GLN CG C 34.66 0.015 1 639 67 66 GLN N N 116.225 0.029 1 640 68 67 LEU H H 7.078 0 1 641 68 67 LEU HA H 4.039 0 1 642 68 67 LEU HB2 H 1.894 0 2 643 68 67 LEU HB3 H 1.914 0.008 2 644 68 67 LEU HG H 1.331 0 1 645 68 67 LEU HD1 H 0.465 0.011 2 646 68 67 LEU HD2 H 0.445 0.199 2 647 68 67 LEU C C 175.857 0.019 1 648 68 67 LEU CA C 55.366 0.007 1 649 68 67 LEU CB C 43.215 0.1 1 650 68 67 LEU CD1 C 25.706 0.036 2 651 68 67 LEU CD2 C 23.02 0.236 2 652 68 67 LEU N N 116.389 0.114 1 653 69 68 LYS H H 7.033 0 1 654 69 68 LYS C C 172.917 0.028 1 655 69 68 LYS CA C 60.864 0.008 1 656 69 68 LYS CB C 30.362 0.049 1 657 69 68 LYS N N 120.06 0 1 658 70 69 PRO HA H 4.057 0.006 1 659 70 69 PRO HG2 H 0.778 0.077 1 660 70 69 PRO HG3 H 0.778 0.077 1 661 70 69 PRO HD2 H 3.443 0.029 2 662 70 69 PRO HD3 H 3.137 0.02 2 663 70 69 PRO C C 175.731 0.05 1 664 70 69 PRO CA C 64.923 0.068 1 665 70 69 PRO CB C 31.155 0 1 666 70 69 PRO CG C 27.795 0 1 667 70 69 PRO CD C 50.529 0.045 1 668 71 70 TYR H H 7.98 0.022 1 669 71 70 TYR HA H 3.981 0.128 1 670 71 70 TYR HB2 H 2.561 0.024 2 671 71 70 TYR HB3 H 2.182 0 2 672 71 70 TYR C C 173.808 0.036 1 673 71 70 TYR CA C 58.761 0.008 1 674 71 70 TYR CB C 39.992 0.121 1 675 71 70 TYR N N 113.647 0.059 1 676 72 71 ILE H H 7.229 0.1 1 677 72 71 ILE HA H 4.841 0 1 678 72 71 ILE HG2 H 0.626 0.05 1 679 72 71 ILE HD1 H -0.108 0 1 680 72 71 ILE C C 171.643 0.013 1 681 72 71 ILE CA C 59.436 0.007 1 682 72 71 ILE CB C 42.196 0.145 1 683 72 71 ILE CG1 C 24.613 0.175 1 684 72 71 ILE CG2 C 19.935 0 1 685 72 71 ILE CD1 C 12.325 0 1 686 72 71 ILE N N 111.832 0.051 1 687 73 72 ASP H H 8.401 0.029 1 688 73 72 ASP HA H 4.941 0.05 1 689 73 72 ASP HB2 H 2.619 0 2 690 73 72 ASP HB3 H 2.007 0 2 691 73 72 ASP C C 173.021 0.015 1 692 73 72 ASP CA C 52.141 0.007 1 693 73 72 ASP CB C 41.3 0.121 1 694 73 72 ASP N N 120.903 0.03 1 695 74 73 ASP H H 8.182 0.038 1 696 74 73 ASP HA H 4.879 0.225 1 697 74 73 ASP HB2 H 2.514 0 2 698 74 73 ASP HB3 H 3.126 0 2 699 74 73 ASP C C 178.709 0.044 1 700 74 73 ASP CA C 52.365 0.013 1 701 74 73 ASP CB C 41.747 0.217 1 702 74 73 ASP N N 123.004 0.015 1 703 75 74 THR H H 8.637 0.122 1 704 75 74 THR HA H 3.906 0.002 1 705 75 74 THR HB H 4.213 0.015 1 706 75 74 THR HG2 H 1.381 0 1 707 75 74 THR C C 174.512 0.019 1 708 75 74 THR CA C 65.218 0.006 1 709 75 74 THR CB C 69.754 0.131 1 710 75 74 THR CG2 C 21.826 0.037 1 711 75 74 THR N N 113.964 0.064 1 712 76 75 MET H H 8.885 0.129 1 713 76 75 MET HA H 4.557 0.02 1 714 76 75 MET HB2 H 2.617 0 2 715 76 75 MET HB3 H 2.692 0.1 2 716 76 75 MET HG2 H 2.228 0.007 2 717 76 75 MET HG3 H 2.053 0.024 2 718 76 75 MET C C 174.751 0.014 1 719 76 75 MET CA C 56.146 0.007 1 720 76 75 MET CB C 29.031 0.105 1 721 76 75 MET CG C 31.874 0.018 1 722 76 75 MET N N 120.492 0.044 1 723 77 76 LEU H H 7.255 0.032 1 724 77 76 LEU HA H 4.526 0 1 725 77 76 LEU HB2 H 1.608 0 2 726 77 76 LEU HB3 H 1.682 0 2 727 77 76 LEU HG H 1.343 0 1 728 77 76 LEU HD1 H 0.778 0.011 2 729 77 76 LEU HD2 H 0.542 0.002 2 730 77 76 LEU C C 176.658 0 1 731 77 76 LEU CA C 55.023 0.016 1 732 77 76 LEU CB C 42.544 0.158 1 733 77 76 LEU CG C 26.402 0.255 1 734 77 76 LEU CD1 C 23.617 0.023 1 735 77 76 LEU CD2 C 23.617 0.023 1 736 77 76 LEU N N 123.094 0.039 1 737 78 77 THR H H 9.051 0.08 1 738 78 77 THR HA H 4.448 0.018 1 739 78 77 THR HB H 4.151 0.003 1 740 78 77 THR HG2 H 1.24 0.05 1 741 78 77 THR C C 174.164 0.01 1 742 78 77 THR CA C 60 0.01 1 743 78 77 THR CB C 71.404 0.185 1 744 78 77 THR CG2 C 21.378 0.026 1 745 78 77 THR N N 115.997 0.037 1 746 79 78 ASP H H 8.851 0.003 1 747 79 78 ASP HA H 4.196 0.102 1 748 79 78 ASP HB2 H 2.587 0.015 2 749 79 78 ASP HB3 H 2.931 0 2 750 79 78 ASP C C 177.459 0 1 751 79 78 ASP CA C 58.036 0.006 1 752 79 78 ASP CB C 39.497 0.123 1 753 79 78 ASP N N 122.46 0.002 1 754 80 79 VAL H H 7.901 0.011 1 755 80 79 VAL HA H 3.729 0.041 1 756 80 79 VAL HB H 1.809 0.006 1 757 80 79 VAL HG1 H 1.005 0.099 2 758 80 79 VAL HG2 H 0.76 0.099 2 759 80 79 VAL C C 177.49 0.013 1 760 80 79 VAL CA C 65.525 0.007 1 761 80 79 VAL CB C 31.835 0.057 1 762 80 79 VAL CG1 C 21.922 0.023 2 763 80 79 VAL CG2 C 20.632 0.175 2 764 80 79 VAL N N 120.745 0.056 1 765 81 80 GLN H H 7.496 0.21 1 766 81 80 GLN HA H 3.883 0 1 767 81 80 GLN HB2 H 1.655 0 2 768 81 80 GLN HB3 H 1.778 0.05 2 769 81 80 GLN HG2 H 2.187 0 2 770 81 80 GLN HG3 H 2.415 0 2 771 81 80 GLN C C 178.087 0.02 1 772 81 80 GLN CA C 58.704 0.007 1 773 81 80 GLN CB C 28.913 0.167 1 774 81 80 GLN CG C 34.511 0.031 1 775 81 80 GLN N N 122.889 0.039 1 776 82 81 ARG H H 8.353 0.198 1 777 82 81 ARG HA H 3.386 0 1 778 82 81 ARG HB2 H 1.517 0 2 779 82 81 ARG HB3 H 1.073 0 2 780 82 81 ARG HG2 H 1.969 0 2 781 82 81 ARG HG3 H 1.726 0 2 782 82 81 ARG HD2 H 3.213 0 2 783 82 81 ARG HD3 H 3.057 0.099 2 784 82 81 ARG C C 175.551 0.002 1 785 82 81 ARG CA C 60.338 0.006 1 786 82 81 ARG CB C 29.903 0.102 1 787 82 81 ARG CD C 43.017 0.018 1 788 82 81 ARG N N 120.341 0.06 1 789 83 82 GLU H H 8.048 0.144 1 790 83 82 GLU HA H 4.1 0 1 791 83 82 GLU HB2 H 2.23 0 2 792 83 82 GLU HB3 H 2.357 0 2 793 83 82 GLU HG2 H 1.939 0 1 794 83 82 GLU HG3 H 1.939 0 1 795 83 82 GLU C C 178.015 0.14 1 796 83 82 GLU CA C 59.418 0.006 1 797 83 82 GLU CB C 29.038 0.078 1 798 83 82 GLU CG C 35.953 0.394 1 799 83 82 GLU N N 119.915 0.062 1 800 84 83 THR H H 7.671 0.107 1 801 84 83 THR HA H 3.716 0.024 1 802 84 83 THR HB H 4.029 0.002 1 803 84 83 THR HG2 H 1.067 0 1 804 84 83 THR C C 174.492 0.025 1 805 84 83 THR CA C 66.232 0.009 1 806 84 83 THR CB C 68.511 0.092 1 807 84 83 THR CG2 C 21.229 0.01 1 808 84 83 THR N N 117.73 0.039 1 809 85 84 ILE H H 6.983 0.019 1 810 85 84 ILE HA H 2.742 0 1 811 85 84 ILE HB H 0.835 0 1 812 85 84 ILE HG2 H 0.144 0.283 1 813 85 84 ILE HD1 H -0.946 0.006 1 814 85 84 ILE C C 175.612 0.01 1 815 85 84 ILE CA C 63.623 0.006 1 816 85 84 ILE CB C 38.017 0.06 1 817 85 84 ILE CG1 C 29.693 0.213 1 818 85 84 ILE CG2 C 19.92 0.006 1 819 85 84 ILE CD1 C 15.044 0.022 1 820 85 84 ILE N N 124.588 0.029 1 821 86 85 PHE H H 8.145 0.027 1 822 86 85 PHE HA H 4.204 0.19 1 823 86 85 PHE HB2 H 2.895 0 2 824 86 85 PHE HB3 H 3.345 0 2 825 86 85 PHE C C 177.062 0.012 1 826 86 85 PHE CA C 59.315 0.005 1 827 86 85 PHE CB C 36.873 0.173 1 828 86 85 PHE N N 116.293 0.015 1 829 87 86 SER H H 7.833 0.034 1 830 87 86 SER HA H 4.39 0.107 1 831 87 86 SER HB2 H 3.975 0 2 832 87 86 SER HB3 H 4.03 0 2 833 87 86 SER C C 174.046 0.014 1 834 87 86 SER CA C 60.671 0.007 1 835 87 86 SER CB C 63.237 0.091 1 836 87 86 SER N N 114.633 0.015 1 837 88 87 ARG H H 7.616 0.014 1 838 88 87 ARG HA H 4.465 0.008 1 839 88 87 ARG HB2 H 1.591 0 2 840 88 87 ARG HB3 H 1.717 0 2 841 88 87 ARG HD2 H 3.054 0.002 2 842 88 87 ARG HD3 H 3.062 0.011 2 843 88 87 ARG C C 173.24 0.022 1 844 88 87 ARG CA C 55.084 0.013 1 845 88 87 ARG CB C 30.441 0.107 1 846 88 87 ARG CG C 27.198 0.182 1 847 88 87 ARG CD C 42.221 0 1 848 88 87 ARG N N 121.555 0.089 1 849 89 88 TRP H H 7.608 0 1 850 89 88 TRP HA H 5.433 0 1 851 89 88 TRP C C 173.605 0.01 1 852 89 88 TRP CA C 51.065 0.01 1 853 89 88 TRP CB C 33.355 0.1 1 854 89 88 TRP N N 120.876 0 1 855 90 89 PRO HA H 4.485 0 1 856 90 89 PRO HB2 H 1.864 0 2 857 90 89 PRO HB3 H 2.055 0 2 858 90 89 PRO HG2 H 1.725 0 2 859 90 89 PRO HG3 H 1.521 0 2 860 90 89 PRO HD2 H 3.665 0 2 861 90 89 PRO HD3 H 3.5 0 2 862 90 89 PRO C C 175.311 0 1 863 90 89 PRO CA C 61.694 0.215 1 864 90 89 PRO CB C 34.413 0 1 865 90 89 PRO CG C 25.009 0 1 866 90 89 PRO CD C 49.882 0.043 1 867 91 90 GLY H H 9.473 0.1 1 868 91 90 GLY C C 171.114 0.009 1 869 91 90 GLY CA C 46.487 0.008 1 870 91 90 GLY N N 114.281 0 1 871 92 91 PRO HA H 4.527 0 1 872 92 91 PRO HB2 H 2.378 0 1 873 92 91 PRO HB3 H 2.378 0 1 874 92 91 PRO HG2 H 1.655 0.016 1 875 92 91 PRO HG3 H 1.655 0.016 1 876 92 91 PRO HD2 H 3.465 0 2 877 92 91 PRO HD3 H 3.735 0 2 878 92 91 PRO C C 173.803 0.044 1 879 92 91 PRO CA C 63.037 0.1 1 880 92 91 PRO CB C 29.092 0 1 881 92 91 PRO CD C 49.119 0.015 1 882 93 92 VAL H H 8.807 0 1 883 93 92 VAL HA H 4.258 0.083 1 884 93 92 VAL HB H 1.721 0 1 885 93 92 VAL HG1 H 0.637 0.002 2 886 93 92 VAL HG2 H 0.167 0.005 2 887 93 92 VAL C C 171.889 0.004 1 888 93 92 VAL CA C 62.17 0.011 1 889 93 92 VAL CB C 34.234 0.063 1 890 93 92 VAL N N 125.784 0.022 1 891 94 93 THR H H 8.902 0.069 1 892 94 93 THR HA H 4.978 0.025 1 893 94 93 THR HB H 3.982 0.434 1 894 94 93 THR HG2 H 0.728 0.05 1 895 94 93 THR C C 171.973 0.023 1 896 94 93 THR CA C 60.88 0.006 1 897 94 93 THR CB C 69.782 0.067 1 898 94 93 THR CG2 C 24.261 0.021 1 899 94 93 THR N N 129.21 0.075 1 900 95 94 PHE H H 9.75 0.028 1 901 95 94 PHE HA H 5.57 0.115 1 902 95 94 PHE HB2 H 3.225 0 1 903 95 94 PHE HB3 H 3.225 0 1 904 95 94 PHE C C 174.118 0.007 1 905 95 94 PHE CA C 56.558 0.007 1 906 95 94 PHE CB C 44.415 0.157 1 907 95 94 PHE N N 125.763 0.043 1 908 96 95 VAL H H 8.896 0 1 909 96 95 VAL HA H 4.527 0.002 1 910 96 95 VAL HB H 1.593 0.013 1 911 96 95 VAL HG1 H 0.51 0.249 2 912 96 95 VAL HG2 H 0.191 0.099 2 913 96 95 VAL C C 174.794 0.044 1 914 96 95 VAL CA C 62.134 0.006 1 915 96 95 VAL CB C 32.127 0.076 1 916 96 95 VAL CG1 C 21.378 0.054 2 917 96 95 VAL CG2 C 20.233 0.156 2 918 96 95 VAL N N 122.662 0.051 1 919 97 96 PHE H H 9.319 0 1 920 97 96 PHE HA H 4.857 0 1 921 97 96 PHE HB2 H 2.56 0 1 922 97 96 PHE HB3 H 2.56 0 1 923 97 96 PHE C C 171.456 0.017 1 924 97 96 PHE CA C 55.502 0.008 1 925 97 96 PHE CB C 42.12 0.05 1 926 97 96 PHE N N 132.248 0 1 927 98 97 PRO HA H 3.884 0 1 928 98 97 PRO HB2 H 2.484 0 1 929 98 97 PRO HB3 H 2.484 0 1 930 98 97 PRO HG2 H 2.055 0.031 1 931 98 97 PRO HG3 H 2.055 0.031 1 932 98 97 PRO C C 172.793 0 1 933 98 97 PRO CA C 63.497 0.053 1 934 98 97 PRO CB C 32.208 0 1 935 98 97 PRO CG C 28.293 0 1 936 98 97 PRO CD C 49.982 0.056 1 937 99 98 ALA H H 8.243 0 1 938 99 98 ALA HA H 5.181 0 1 939 99 98 ALA HB H 1.137 0 1 940 99 98 ALA C C 173.85 0.014 1 941 99 98 ALA CA C 48.477 0.014 1 942 99 98 ALA CB C 20.123 0.125 1 943 99 98 ALA N N 126.126 0 1 944 100 99 PRO HD2 H 3.105 0 2 945 100 99 PRO HD3 H 3.166 0.031 2 946 100 99 PRO C C 175.808 0.176 1 947 100 99 PRO CA C 61.719 0.234 1 948 100 99 PRO CB C 33.022 0 1 949 101 100 ALA H H 8.817 0.013 1 950 101 100 ALA HA H 4.009 0.006 1 951 101 100 ALA HB H 1.345 0.06 1 952 101 100 ALA C C 176.502 0.017 1 953 101 100 ALA CA C 54.332 0.006 1 954 101 100 ALA CB C 18.247 0.149 1 955 101 100 ALA N N 123.863 0.015 1 956 102 101 THR H H 6.937 0.171 1 957 102 101 THR HA H 3.883 0 1 958 102 101 THR HB H 4.218 0.005 1 959 102 101 THR HG2 H 1.09 0.049 1 960 102 101 THR C C 174.834 0.015 1 961 102 101 THR CA C 61.91 0.006 1 962 102 101 THR CB C 68.732 0.067 1 963 102 101 THR CG2 C 21.69 0.037 1 964 102 101 THR N N 103.451 0.078 1 965 103 102 THR H H 7.7 0 1 966 103 102 THR HA H 4.283 0 1 967 103 102 THR C C 170.368 0.01 1 968 103 102 THR CA C 62.058 0.006 1 969 103 102 THR CB C 68.276 0.348 1 970 103 102 THR N N 125.315 0 1 971 104 103 PRO HB2 H 1.611 0.05 2 972 104 103 PRO HB3 H 1.724 0 2 973 104 103 PRO HG2 H -0.181 0 2 974 104 103 PRO HD2 H 3.682 0 2 975 104 103 PRO HD3 H 3.369 0 2 976 104 103 PRO C C 176.665 0 1 977 104 103 PRO CA C 62.856 0.094 1 978 104 103 PRO CB C 30.34 0.188 1 979 104 103 PRO CG C 27.659 0 1 980 104 103 PRO CD C 51.388 0 1 981 105 104 ARG H H 8.871 0.036 1 982 105 104 ARG HA H 4.698 0 1 983 105 104 ARG HB2 H 1.79 0 2 984 105 104 ARG HB3 H 1.855 0 2 985 105 104 ARG HG2 H 1.643 0.017 2 986 105 104 ARG HG3 H 1.6 0 2 987 105 104 ARG HD2 H 3.069 0 2 988 105 104 ARG HD3 H 3.177 0 2 989 105 104 ARG C C 177.178 0.019 1 990 105 104 ARG CA C 55.813 0.008 1 991 105 104 ARG CB C 30.248 0.226 1 992 105 104 ARG CG C 29.593 0.317 1 993 105 104 ARG CD C 43.223 0.034 1 994 105 104 ARG N N 123.437 0.027 1 995 106 105 TRP H H 6.556 0.025 1 996 106 105 TRP HA H 4.473 0.104 1 997 106 105 TRP HB2 H 3.256 0 2 998 106 105 TRP HB3 H 3.377 0 2 999 106 105 TRP C C 173.869 0.017 1 1000 106 105 TRP CA C 58.917 0.006 1 1001 106 105 TRP CB C 25.124 0.133 1 1002 106 105 TRP N N 115.137 0.014 1 1003 107 106 LEU H H 7.048 0 1 1004 107 106 LEU HA H 4.663 0 1 1005 107 106 LEU HB2 H 1.899 0 2 1006 107 106 LEU HB3 H 1.666 0 2 1007 107 106 LEU HG H 1.407 0.007 1 1008 107 106 LEU HD1 H 0.972 0 2 1009 107 106 LEU HD2 H 0.825 0 2 1010 107 106 LEU C C 175.213 0.015 1 1011 107 106 LEU CA C 53.023 0.004 1 1012 107 106 LEU CB C 45.941 6.835 1 1013 107 106 LEU CG C 25.012 0 1 1014 107 106 LEU CD1 C 22.31 0.032 2 1015 107 106 LEU CD2 C 21.118 5.327 2 1016 107 106 LEU N N 119.252 0.032 1 1017 108 107 THR H H 7.24 0.111 1 1018 108 107 THR HA H 4.24 0 1 1019 108 107 THR HB H 4.707 0.002 1 1020 108 107 THR HG2 H 0.875 0 1 1021 108 107 THR C C 178.353 0.01 1 1022 108 107 THR CA C 63.325 0.005 1 1023 108 107 THR CB C 69.149 0.141 1 1024 108 107 THR CG2 C 20.698 0.032 1 1025 108 107 THR N N 106.849 0.051 1 1026 109 108 GLY H H 8.415 0.252 1 1027 109 108 GLY HA2 H 3.977 0.03 2 1028 109 108 GLY HA3 H 4.059 0.025 2 1029 109 108 GLY C C 174.689 0.007 1 1030 109 108 GLY CA C 46.182 0.005 1 1031 109 108 GLY N N 113.488 0.051 1 1032 110 109 ARG H H 8.609 0 1 1033 110 109 ARG HA H 4.258 0 1 1034 110 109 ARG HB2 H 1.634 0 2 1035 110 109 ARG HB3 H 1.39 0 2 1036 110 109 ARG HG2 H 1.103 0.024 2 1037 110 109 ARG HD2 H 2.742 0 2 1038 110 109 ARG HD3 H 2.826 0.049 2 1039 110 109 ARG C C 173.194 0.028 1 1040 110 109 ARG CA C 56.244 0.01 1 1041 110 109 ARG CB C 29.134 0.111 1 1042 110 109 ARG CG C 24.713 0.201 1 1043 110 109 ARG CD C 43.034 0 1 1044 110 109 ARG N N 124.617 0.115 1 1045 111 110 PHE H H 7.214 0.027 1 1046 111 110 PHE HA H 4.569 0.246 1 1047 111 110 PHE HB2 H 2.023 0 2 1048 111 110 PHE HB3 H 2.223 0 2 1049 111 110 PHE C C 173.29 0.019 1 1050 111 110 PHE CA C 57.377 0.006 1 1051 111 110 PHE CB C 40.943 0.081 1 1052 111 110 PHE N N 122.359 0 1 1053 112 111 ASP H H 8.633 0.02 1 1054 112 111 ASP HA H 5.128 0.048 1 1055 112 111 ASP HB2 H 2.957 0 2 1056 112 111 ASP HB3 H 2.641 0.019 2 1057 112 111 ASP C C 173.995 0.008 1 1058 112 111 ASP CA C 52.968 0.007 1 1059 112 111 ASP CB C 39.898 0.196 1 1060 112 111 ASP N N 123.218 0.029 1 1061 113 112 SER H H 7.334 0.024 1 1062 113 112 SER HA H 5.201 0.056 1 1063 113 112 SER HB2 H 3.609 0 2 1064 113 112 SER HB3 H 3.482 0 2 1065 113 112 SER HG H 5.55 0 1 1066 113 112 SER C C 170.482 0.027 1 1067 113 112 SER CA C 56.655 0.008 1 1068 113 112 SER CB C 66.545 0.119 1 1069 113 112 SER N N 113.789 0.082 1 1070 114 113 LEU H H 9.596 0 1 1071 114 113 LEU HA H 4.607 0 1 1072 114 113 LEU HG H 1.51 0 1 1073 114 113 LEU HD1 H 0.862 0 2 1074 114 113 LEU HD2 H 0.627 0.007 2 1075 114 113 LEU C C 172.006 0.008 1 1076 114 113 LEU CA C 54.393 0.129 1 1077 114 113 LEU CB C 47.897 0 1 1078 114 113 LEU CG C 26.667 0.201 1 1079 114 113 LEU N N 123.585 0.039 1 1080 115 114 ALA H H 8.71 0.031 1 1081 115 114 ALA HA H 5.04 0.059 1 1082 115 114 ALA HB H 1.179 0.195 1 1083 115 114 ALA C C 174.244 0.014 1 1084 115 114 ALA CA C 50.771 0.006 1 1085 115 114 ALA CB C 20.44 0.184 1 1086 115 114 ALA N N 134.098 0.058 1 1087 116 115 VAL H H 9.2 0 1 1088 116 115 VAL HA H 5.804 0.002 1 1089 116 115 VAL HB H 2.198 0.002 1 1090 116 115 VAL HG1 H 1.256 0.366 2 1091 116 115 VAL HG2 H 0.764 0 2 1092 116 115 VAL C C 173.384 0.019 1 1093 116 115 VAL CA C 58.466 0.008 1 1094 116 115 VAL CB C 35.919 0.077 1 1095 116 115 VAL CG1 C 20.134 0.026 2 1096 116 115 VAL CG2 C 22.986 0.245 2 1097 116 115 VAL N N 114.917 0.026 1 1098 117 116 ARG H H 8.914 0 1 1099 117 116 ARG HA H 4.957 0 1 1100 117 116 ARG C C 171.643 0.016 1 1101 117 116 ARG CA C 57.332 0.009 1 1102 117 116 ARG N N 123.415 0 1 1103 118 117 VAL HA H 3.768 0.002 1 1104 118 117 VAL HG1 H 0.429 0 2 1105 118 117 VAL HG2 H -0.429 0.031 2 1106 118 117 VAL C C 172.451 0.072 1 1107 118 117 VAL CA C 60.85 0 1 1108 118 117 VAL CB C 30.634 0.035 1 1109 118 117 VAL CG1 C 20.698 0.018 1 1110 118 117 VAL CG2 C 20.698 0.018 1 1111 119 118 THR H H 7.22 0.111 1 1112 119 118 THR HA H 4.445 0 1 1113 119 118 THR HB H 3.837 0 1 1114 119 118 THR HG2 H 0.936 0.1 1 1115 119 118 THR C C 169.695 0.01 1 1116 119 118 THR CA C 60.303 0.011 1 1117 119 118 THR CB C 69.547 0.107 1 1118 119 118 THR CG2 C 18.807 0 1 1119 119 118 THR N N 119.817 0.029 1 1120 120 119 ASP H H 8.543 0.035 1 1121 120 119 ASP HA H 4.43 0.083 1 1122 120 119 ASP HB2 H 2.909 0 2 1123 120 119 ASP HB3 H 2.057 0 2 1124 120 119 ASP C C 176.222 0.015 1 1125 120 119 ASP CA C 51.852 0.005 1 1126 120 119 ASP CB C 41.222 0.197 1 1127 120 119 ASP N N 123.103 0.058 1 1128 121 120 HIS H H 8.748 0 1 1129 121 120 HIS C C 173.663 0.018 1 1130 121 120 HIS CA C 56.695 0.004 1 1131 121 120 HIS CB C 31.574 0.05 1 1132 121 120 HIS N N 130.229 0 1 1133 122 121 PRO HA H 3.819 0 1 1134 122 121 PRO HB2 H 2.442 0.014 1 1135 122 121 PRO HB3 H 2.442 0.014 1 1136 122 121 PRO HG2 H 1.829 0.015 1 1137 122 121 PRO HG3 H 1.829 0.015 1 1138 122 121 PRO HD2 H 2.691 0 2 1139 122 121 PRO HD3 H 2.789 0 2 1140 122 121 PRO C C 173.058 0.099 1 1141 122 121 PRO CA C 65.226 0.1 1 1142 122 121 PRO CB C 32.133 0.002 1 1143 122 121 PRO CG C 27.264 0.244 1 1144 122 121 PRO CD C 50.346 0.067 1 1145 123 122 LEU H H 8.74 0.155 1 1146 123 122 LEU HA H 4.275 0.119 1 1147 123 122 LEU HB2 H 1.756 0 2 1148 123 122 LEU HB3 H 1.693 0.125 2 1149 123 122 LEU HG H 1.171 0 1 1150 123 122 LEU HD1 H 0.832 0 2 1151 123 122 LEU HD2 H 0.988 0 2 1152 123 122 LEU C C 176.924 0.009 1 1153 123 122 LEU CA C 57.006 0.006 1 1154 123 122 LEU CB C 42.237 0.127 1 1155 123 122 LEU CG C 23.657 0.007 1 1156 123 122 LEU N N 123.63 0.104 1 1157 124 123 VAL H H 7.485 0 1 1158 124 123 VAL HA H 3.185 0.005 1 1159 124 123 VAL HB H 1.959 0.018 1 1160 124 123 VAL HG1 H 0.629 0.149 2 1161 124 123 VAL HG2 H 0.828 0.05 2 1162 124 123 VAL C C 176.687 0.015 1 1163 124 123 VAL CA C 66.715 0.014 1 1164 124 123 VAL CB C 31.223 0.064 1 1165 124 123 VAL CG1 C 24.429 0.029 2 1166 124 123 VAL CG2 C 23.334 0.13 2 1167 124 123 VAL N N 121.948 0.041 1 1168 125 124 VAL H H 8.539 0.083 1 1169 125 124 VAL HA H 3.13 0.003 1 1170 125 124 VAL HB H 1.845 0.013 1 1171 125 124 VAL HG1 H 0.923 0.002 2 1172 125 124 VAL HG2 H 0.748 0 2 1173 125 124 VAL C C 175.87 0.033 1 1174 125 124 VAL CA C 67.653 0.007 1 1175 125 124 VAL CB C 31.8 0.097 1 1176 125 124 VAL CG1 C 24.578 0.029 1 1177 125 124 VAL CG2 C 24.578 0.029 1 1178 125 124 VAL N N 120.958 0.025 1 1179 126 125 ALA H H 7.445 0.035 1 1180 126 125 ALA HA H 3.986 0.002 1 1181 126 125 ALA HB H 1.369 0.267 1 1182 126 125 ALA C C 179.476 0 1 1183 126 125 ALA CA C 55.299 0.004 1 1184 126 125 ALA CB C 18.011 0.206 1 1185 126 125 ALA N N 121.912 0.025 1 1186 127 126 LEU H H 8.669 0.002 1 1187 127 126 LEU HA H 3.956 0 1 1188 127 126 LEU HB2 H 1.207 0.003 2 1189 127 126 LEU HB3 H 1.31 0 2 1190 127 126 LEU HD1 H 0.542 0 2 1191 127 126 LEU HD2 H 0.163 0 2 1192 127 126 LEU C C 176.544 0.021 1 1193 127 126 LEU CA C 58.538 0.009 1 1194 127 126 LEU CB C 42.361 0.154 1 1195 127 126 LEU CD1 C 25.473 0.024 2 1196 127 126 LEU CD2 C 23.683 0.123 2 1197 127 126 LEU N N 123.493 0.015 1 1198 128 127 CYS H H 9.001 0.02 1 1199 128 127 CYS HA H 4.196 0.145 1 1200 128 127 CYS HB2 H 2.57 0 2 1201 128 127 CYS HB3 H 2.49 0.011 2 1202 128 127 CYS HG H 1.232 0.006 1 1203 128 127 CYS C C 177.798 0.013 1 1204 128 127 CYS CA C 65.208 0.006 1 1205 128 127 CYS CB C 26.945 0.094 1 1206 128 127 CYS N N 118.765 0.044 1 1207 129 128 GLN H H 8.853 0.167 1 1208 129 128 GLN HA H 3.804 0 1 1209 129 128 GLN HB2 H 1.829 0.019 2 1210 129 128 GLN HB3 H 1.998 0.099 2 1211 129 128 GLN HG2 H 2.126 0.003 2 1212 129 128 GLN HG3 H 2.354 0 2 1213 129 128 GLN C C 176.678 0.013 1 1214 129 128 GLN CA C 59.381 0.006 1 1215 129 128 GLN CB C 28.109 0.134 1 1216 129 128 GLN CG C 34.13 0.029 1 1217 129 128 GLN N N 122.609 0.044 1 1218 130 129 ALA H H 7.779 0.015 1 1219 130 129 ALA HA H 4.057 0.021 1 1220 130 129 ALA HB H 1.359 0.108 1 1221 130 129 ALA C C 177.984 0.036 1 1222 130 129 ALA CA C 54.528 0.006 1 1223 130 129 ALA CB C 18.767 0.213 1 1224 130 129 ALA N N 122.827 0.025 1 1225 131 130 TYR H H 8.961 0.018 1 1226 131 130 TYR HA H 4.449 0.161 1 1227 131 130 TYR HB2 H 3.329 0 2 1228 131 130 TYR HB3 H 3.111 0 2 1229 131 130 TYR C C 175.445 0.027 1 1230 131 130 TYR CA C 57.732 0.009 1 1231 131 130 TYR CB C 39.526 0.109 1 1232 131 130 TYR N N 120.835 0.096 1 1233 132 131 GLY H H 8.031 0.181 1 1234 132 131 GLY HA2 H 3.49 0.022 2 1235 132 131 GLY HA3 H 3.967 0.037 2 1236 132 131 GLY C C 171.502 0 1 1237 132 131 GLY CA C 44.783 0.005 1 1238 132 131 GLY N N 105.241 0.068 1 1239 133 132 LYS H H 7.577 0 1 1240 133 132 LYS HA H 4.594 0 1 1241 133 132 LYS HB2 H 1.837 0 2 1242 133 132 LYS HB3 H 1.723 0 2 1243 133 132 LYS CA C 54.472 0.006 1 1244 133 132 LYS CB C 33.454 0.025 1 1245 133 132 LYS N N 120.84 0 1 1246 134 133 PRO HA H 4.733 0 1 1247 134 133 PRO HB2 H 2.006 0 2 1248 134 133 PRO HB3 H 2.37 0 2 1249 134 133 PRO HG2 H 1.193 0.01 2 1250 134 133 PRO HG3 H 1.322 0.038 2 1251 134 133 PRO HD2 H 3.445 0 2 1252 134 133 PRO HD3 H 3.842 0.005 2 1253 134 133 PRO CA C 62.111 0.13 1 1254 134 133 PRO CB C 33.825 0 1 1255 134 133 PRO CG C 28.657 0 1 1256 134 133 PRO CD C 50.944 0.026 1 1257 135 134 LEU H H 8.047 0.32 1 1258 135 134 LEU HA H 4.799 0 1 1259 135 134 LEU HB2 H 1.346 0 2 1260 135 134 LEU HB3 H 1.395 0.15 2 1261 135 134 LEU HG H 1.062 0.17 1 1262 135 134 LEU HD1 H 0.104 0 2 1263 135 134 LEU HD2 H 0.107 0 2 1264 135 134 LEU C C 177.456 0.014 1 1265 135 134 LEU CA C 52.729 0.006 1 1266 135 134 LEU CB C 45.694 0.127 1 1267 135 134 LEU CG C 25.424 0.008 1 1268 135 134 LEU N N 113.273 0.044 1 1269 136 135 VAL H H 7.445 0.019 1 1270 136 135 VAL HA H 4.373 0.002 1 1271 136 135 VAL HB H 1.861 0.021 1 1272 136 135 VAL HG1 H 0.875 0 2 1273 136 135 VAL HG2 H 1.058 0 2 1274 136 135 VAL C C 174.541 0 1 1275 136 135 VAL CA C 63.623 0.009 1 1276 136 135 VAL CB C 32.755 0.06 1 1277 136 135 VAL CG1 C 25.175 0.011 2 1278 136 135 VAL CG2 C 23.782 0.048 2 1279 136 135 VAL N N 121.108 0.017 1 1280 137 136 SER H H 8.949 0.034 1 1281 137 136 SER HA H 4.884 0.106 1 1282 137 136 SER HB2 H 3.095 0.006 2 1283 137 136 SER HB3 H 3.463 0 2 1284 137 136 SER C C 172.078 0.025 1 1285 137 136 SER CA C 58.578 0.004 1 1286 137 136 SER CB C 66.225 0.123 1 1287 137 136 SER N N 122.661 0.044 1 1288 138 137 THR H H 8.361 0 1 1289 138 137 THR HA H 4.732 0 1 1290 138 137 THR HB H 4.257 0 1 1291 138 137 THR C C 171.239 0.004 1 1292 138 137 THR CA C 59.571 0.007 1 1293 138 137 THR CB C 69.57 0.149 1 1294 138 137 THR N N 123.977 0 1 1295 139 138 SER HA H 4.097 0 1 1296 139 138 SER HB2 H 3.782 0 2 1297 139 138 SER HB3 H 3.881 0.016 2 1298 139 138 SER C C 174.145 0.116 1 1299 139 138 SER CA C 60.31 0.005 1 1300 139 138 SER CB C 63.58 0.092 1 1301 140 139 ALA H H 8.89 0.03 1 1302 140 139 ALA HA H 4.292 0.014 1 1303 140 139 ALA HB H 0.827 0.223 1 1304 140 139 ALA C C 171.873 0.008 1 1305 140 139 ALA CA C 51.17 0.009 1 1306 140 139 ALA CB C 17.031 0.242 1 1307 140 139 ALA N N 127.002 0.092 1 1308 141 140 ASN H H 7.493 0.042 1 1309 141 140 ASN HA H 4.977 0.106 1 1310 141 140 ASN HB2 H 3.251 0 2 1311 141 140 ASN HB3 H 3.182 0 2 1312 141 140 ASN C C 173.216 0.013 1 1313 141 140 ASN CA C 53.779 0.005 1 1314 141 140 ASN CB C 40.556 0.156 1 1315 141 140 ASN N N 122.123 0.051 1 1316 142 141 LEU H H 8.213 0.005 1 1317 142 141 LEU HA H 4.275 0.002 1 1318 142 141 LEU HB2 H 0.893 0.094 2 1319 142 141 LEU HB3 H 1.006 0.01 2 1320 142 141 LEU HD1 H 0.454 0.002 2 1321 142 141 LEU HD2 H 0.446 0.006 2 1322 142 141 LEU C C 176.482 0.068 1 1323 142 141 LEU CA C 53.429 0.012 1 1324 142 141 LEU CB C 41.651 0.147 1 1325 142 141 LEU CG C 24.913 0.117 1 1326 142 141 LEU CD1 C 22.526 0.047 1 1327 142 141 LEU CD2 C 22.526 0.047 1 1328 142 141 LEU N N 123.208 0.015 1 1329 143 142 SER H H 8.935 0 1 1330 143 142 SER HA H 3.992 0.111 1 1331 143 142 SER HB2 H 3.64 0 2 1332 143 142 SER HB3 H 3.819 0 2 1333 143 142 SER C C 175.186 0.023 1 1334 143 142 SER CA C 60.151 0.006 1 1335 143 142 SER CB C 62.682 0.142 1 1336 143 142 SER N N 117.319 0.044 1 1337 144 143 GLY H H 8.898 0.232 1 1338 144 143 GLY HA2 H 3.605 0.005 2 1339 144 143 GLY HA3 H 4.068 0.005 2 1340 144 143 GLY C C 172.244 0.002 1 1341 144 143 GLY CA C 45.389 0.012 1 1342 144 143 GLY N N 116.524 0.03 1 1343 145 144 LEU H H 7.93 0 1 1344 145 144 LEU HA H 4.782 0 1 1345 145 144 LEU HB2 H 1.586 0 2 1346 145 144 LEU HB3 H 1.448 0 2 1347 145 144 LEU C C 172.917 0.027 1 1348 145 144 LEU CA C 52.557 0.005 1 1349 145 144 LEU CB C 40.319 0.1 1 1350 145 144 LEU N N 124.304 0 1 1351 147 146 PRO HB2 H 1.929 0 2 1352 147 146 PRO HB3 H 2.027 0 2 1353 147 146 PRO HG2 H 1.669 0.014 2 1354 147 146 PRO HG3 H 1.783 0.046 2 1355 147 146 PRO HD2 H 3.519 0 2 1356 147 146 PRO HD3 H 3.711 0.001 2 1357 147 146 PRO C C 175.7 0.093 1 1358 147 146 PRO CA C 62.617 0.116 1 1359 147 146 PRO CB C 32.576 0.013 1 1360 147 146 PRO CG C 27.108 0 1 1361 147 146 PRO CD C 49.986 0 1 1362 148 147 CYS H H 8.38 0.018 1 1363 148 147 CYS HA H 4.473 0.181 1 1364 148 147 CYS C C 174.213 0.005 1 1365 148 147 CYS CA C 60.338 0.01 1 1366 148 147 CYS CB C 31.176 0.056 1 1367 148 147 CYS N N 122.919 0.039 1 1368 149 148 ARG H H 9.767 0.033 1 1369 149 148 ARG HA H 4.468 0 1 1370 149 148 ARG HB2 H 2.114 0 2 1371 149 148 ARG HB3 H 2.189 0.012 2 1372 149 148 ARG HG2 H 1.709 0.009 2 1373 149 148 ARG HG3 H 1.859 0.006 2 1374 149 148 ARG HD2 H 3.325 0.014 2 1375 149 148 ARG HD3 H 3.189 0.05 2 1376 149 148 ARG C C 173.394 0.013 1 1377 149 148 ARG CA C 57.222 0.005 1 1378 149 148 ARG CB C 32.42 0.14 1 1379 149 148 ARG CG C 25.903 0.278 1 1380 149 148 ARG CD C 43.164 0.029 1 1381 149 148 ARG N N 123.553 0.039 1 1382 150 149 THR H H 7.056 0.085 1 1383 150 149 THR HA H 4.905 0.006 1 1384 150 149 THR HB H 4.518 0.002 1 1385 150 149 THR HG2 H 1.135 0.056 1 1386 150 149 THR C C 172.896 0.013 1 1387 150 149 THR CA C 58.419 0.006 1 1388 150 149 THR CB C 73.44 0.143 1 1389 150 149 THR CG2 C 21.68 0.014 1 1390 150 149 THR N N 108.055 0.015 1 1391 151 150 VAL H H 8.697 0 1 1392 151 150 VAL HB H 1.964 0 1 1393 151 150 VAL HG1 H 0.813 0.043 2 1394 151 150 VAL HG2 H 1.129 0.044 2 1395 151 150 VAL C C 175.607 0.009 1 1396 151 150 VAL CA C 66.251 0.008 1 1397 151 150 VAL CB C 31.676 0.313 1 1398 151 150 VAL CG1 C 23.272 0.117 2 1399 151 150 VAL CG2 C 21.084 0.002 2 1400 151 150 VAL N N 122.603 0.065 1 1401 152 151 ASP H H 8.06 0.032 1 1402 152 151 ASP HA H 4.208 0.106 1 1403 152 151 ASP HB2 H 2.423 0.015 2 1404 152 151 ASP HB3 H 2.381 0.145 2 1405 152 151 ASP C C 178.056 0.015 1 1406 152 151 ASP CA C 57.609 0.006 1 1407 152 151 ASP CB C 40.096 0.12 1 1408 152 151 ASP N N 120.304 0.015 1 1409 153 152 GLU H H 7.752 0.177 1 1410 153 152 GLU HA H 3.974 0 1 1411 153 152 GLU HB2 H 1.788 0.024 2 1412 153 152 GLU HB3 H 1.868 0.155 2 1413 153 152 GLU HG2 H 2.394 0.003 2 1414 153 152 GLU HG3 H 2.167 0.02 2 1415 153 152 GLU C C 177.497 0.015 1 1416 153 152 GLU CA C 59.61 0.005 1 1417 153 152 GLU CB C 29.286 0.085 1 1418 153 152 GLU CG C 36.803 0.023 1 1419 153 152 GLU N N 122.287 0.064 1 1420 154 153 VAL H H 7.534 0.003 1 1421 154 153 VAL HA H 3.917 0.012 1 1422 154 153 VAL HB H 1.94 0.003 1 1423 154 153 VAL HG1 H 0.235 0.093 2 1424 154 153 VAL HG2 H 0.436 0.006 2 1425 154 153 VAL C C 176.989 0.019 1 1426 154 153 VAL CA C 66.407 0.007 1 1427 154 153 VAL CB C 30.88 0.154 1 1428 154 153 VAL CG1 C 22.924 0.031 2 1429 154 153 VAL CG2 C 21.531 0.131 2 1430 154 153 VAL N N 121.854 0.025 1 1431 155 154 ARG H H 8.18 0.031 1 1432 155 154 ARG HA H 3.806 0.011 1 1433 155 154 ARG HB2 H 1.747 0.019 2 1434 155 154 ARG HB3 H 1.615 0.003 2 1435 155 154 ARG HG2 H 1.397 0.037 1 1436 155 154 ARG HG3 H 1.397 0.037 1 1437 155 154 ARG HD2 H 3.069 0.143 2 1438 155 154 ARG HD3 H 3.212 0.013 2 1439 155 154 ARG C C 177.648 0.016 1 1440 155 154 ARG CA C 58.904 0.01 1 1441 155 154 ARG CB C 29.825 0.094 1 1442 155 154 ARG CG C 28.769 0.176 1 1443 155 154 ARG CD C 43.469 0.019 1 1444 155 154 ARG N N 120.258 0.084 1 1445 156 155 ALA H H 7.762 0.031 1 1446 156 155 ALA HA H 3.998 0.025 1 1447 156 155 ALA HB H 1.402 0.126 1 1448 156 155 ALA C C 177.874 0 1 1449 156 155 ALA CA C 54.785 0.005 1 1450 156 155 ALA CB C 18.125 0.204 1 1451 156 155 ALA N N 123.373 0.044 1 1452 157 156 GLN H H 7.542 0.137 1 1453 157 156 GLN HA H 3.898 0.02 1 1454 157 156 GLN HB2 H 1.643 0.002 2 1455 157 156 GLN HB3 H 1.433 0.094 2 1456 157 156 GLN HG2 H 2.272 0.015 2 1457 157 156 GLN HG3 H 2.508 0.024 2 1458 157 156 GLN C C 175.684 0.027 1 1459 157 156 GLN CA C 59.242 0.009 1 1460 157 156 GLN CB C 30.256 0.13 1 1461 157 156 GLN CG C 35.361 0.025 1 1462 157 156 GLN N N 117.053 0.067 1 1463 158 157 PHE H H 8.819 0.02 1 1464 158 157 PHE HA H 4.007 0.14 1 1465 158 157 PHE HB2 H 2.179 0.008 2 1466 158 157 PHE HB3 H 2.357 0 2 1467 158 157 PHE C C 174.99 0.003 1 1468 158 157 PHE CA C 58.835 0.007 1 1469 158 157 PHE CB C 38.72 0.153 1 1470 158 157 PHE N N 115.624 0.039 1 1471 159 158 GLY H H 7.449 0.111 1 1472 159 158 GLY HA2 H 4.562 0.025 2 1473 159 158 GLY HA3 H 3.762 0.029 2 1474 159 158 GLY C C 173.29 0.001 1 1475 159 158 GLY CA C 44.494 0.006 1 1476 159 158 GLY N N 111.409 0.025 1 1477 160 159 ALA H H 8.404 0.024 1 1478 160 159 ALA HA H 3.801 0.003 1 1479 160 159 ALA HB H 1.345 0.132 1 1480 160 159 ALA C C 177.072 0.005 1 1481 160 159 ALA CA C 55.117 0.008 1 1482 160 159 ALA CB C 18.583 0.151 1 1483 160 159 ALA N N 124.308 0.053 1 1484 161 160 ALA H H 8.386 0.003 1 1485 161 160 ALA HA H 4.386 0.01 1 1486 161 160 ALA HB H 1.305 0.313 1 1487 161 160 ALA C C 176.067 0.022 1 1488 161 160 ALA CA C 51.133 0.034 1 1489 161 160 ALA CB C 18.726 0.233 1 1490 161 160 ALA N N 119.4 0.053 1 1491 162 161 PHE H H 7.581 0.002 1 1492 162 161 PHE HA H 4.36 0 1 1493 162 161 PHE C C 172.7 0.03 1 1494 162 161 PHE CA C 57.939 0.012 1 1495 162 161 PHE CB C 40.23 0 1 1496 162 161 PHE N N 127.462 0 1 1497 163 162 PRO HA H 4.335 0.003 1 1498 163 162 PRO HB2 H 1.567 0 2 1499 163 162 PRO HB3 H 1.792 0 2 1500 163 162 PRO HG2 H 2.079 0.01 2 1501 163 162 PRO HG3 H 1.925 0.153 2 1502 163 162 PRO HD2 H 3.234 0 2 1503 163 162 PRO HD3 H 3.377 0.008 2 1504 163 162 PRO C C 173.089 0.044 1 1505 163 162 PRO CA C 63.211 0.063 1 1506 163 162 PRO CB C 31.047 0.015 1 1507 163 162 PRO CG C 27.805 0 1 1508 163 162 PRO CD C 50.407 0.123 1 1509 164 163 VAL H H 8.047 0.009 1 1510 164 163 VAL HA H 4.954 0.022 1 1511 164 163 VAL HB H 1.856 0.025 1 1512 164 163 VAL HG1 H 0.932 0.1 2 1513 164 163 VAL HG2 H 0.756 0 2 1514 164 163 VAL C C 173.228 0.01 1 1515 164 163 VAL CA C 58.672 0.007 1 1516 164 163 VAL CB C 35.06 0.098 1 1517 164 163 VAL CG1 C 22.221 0.04 2 1518 164 163 VAL CG2 C 20.729 0.136 2 1519 164 163 VAL N N 124.556 0.031 1 1520 165 164 VAL H H 8.854 0 1 1521 165 164 VAL HA H 4.383 0 1 1522 165 164 VAL HB H 2.061 0 1 1523 165 164 VAL HG1 H 0.215 0 2 1524 165 164 VAL HG2 H 0.348 0 2 1525 165 164 VAL C C 171.674 0.204 1 1526 165 164 VAL CA C 59.631 0.007 1 1527 165 164 VAL CB C 32.569 0 1 1528 165 164 VAL N N 132.621 0 1 1529 166 165 PRO HA H 4.116 0.017 1 1530 166 165 PRO HB2 H 2.115 0.093 2 1531 166 165 PRO HB3 H 2.249 0 2 1532 166 165 PRO HG2 H 1.872 0.022 2 1533 166 165 PRO HG3 H 1.973 0.062 2 1534 166 165 PRO HD2 H 3.409 0.013 2 1535 166 165 PRO HD3 H 3.542 0.008 2 1536 166 165 PRO C C 174.005 0.044 1 1537 166 165 PRO CA C 62.67 0.038 1 1538 166 165 PRO CB C 32.127 0.011 1 1539 166 165 PRO CG C 27.202 0 1 1540 166 165 PRO CD C 50.831 0.144 1 1541 167 166 GLY H H 7.099 0.143 1 1542 167 166 GLY HA2 H 3.855 0.017 2 1543 167 166 GLY HA3 H 4.097 0.009 2 1544 167 166 GLY C C 170.058 0.033 1 1545 167 166 GLY CA C 44.27 0.005 1 1546 167 166 GLY N N 106.326 0.025 1 1547 168 167 GLU H H 8.534 0.031 1 1548 168 167 GLU HA H 4.939 0.057 1 1549 168 167 GLU HB2 H 1.833 0.01 2 1550 168 167 GLU HB3 H 1.918 0.081 2 1551 168 167 GLU HG2 H 2.389 0.094 2 1552 168 167 GLU HG3 H 2.275 0 2 1553 168 167 GLU C C 176.492 0.009 1 1554 168 167 GLU CA C 54.669 0.007 1 1555 168 167 GLU CB C 32.544 0.144 1 1556 168 167 GLU CG C 36.154 0.024 1 1557 168 167 GLU N N 119.375 0.025 1 1558 169 168 THR H H 8.724 0.137 1 1559 169 168 THR HA H 4.436 0.011 1 1560 169 168 THR HB H 4.151 0.006 1 1561 169 168 THR HG2 H 0.987 0.099 1 1562 169 168 THR C C 173.498 0.03 1 1563 169 168 THR CA C 61.481 0.005 1 1564 169 168 THR CB C 70.152 0.098 1 1565 169 168 THR CG2 C 21.922 0.046 1 1566 169 168 THR N N 113.112 0.039 1 1567 170 169 GLY H H 8.407 0.22 1 1568 170 169 GLY HA2 H 4.01 0.012 2 1569 170 169 GLY HA3 H 4.143 0.007 2 1570 170 169 GLY C C 173.724 0.083 1 1571 170 169 GLY CA C 46.089 0.007 1 1572 170 169 GLY N N 108.019 0.024 1 1573 171 170 GLY H H 7.918 0.464 1 1574 171 170 GLY HA2 H 3.718 0.012 2 1575 171 170 GLY HA3 H 4.069 0.026 2 1576 171 170 GLY C C 173.321 0.012 1 1577 171 170 GLY CA C 45.9 0.004 1 1578 171 170 GLY N N 108.426 0.025 1 1579 172 171 ARG H H 8.005 0 1 1580 172 171 ARG HA H 4.282 0 1 1581 172 171 ARG HB2 H 1.559 0 2 1582 172 171 ARG HB3 H 1.693 0.056 2 1583 172 171 ARG HD2 H 3.216 0.002 2 1584 172 171 ARG HD3 H 3.021 0 2 1585 172 171 ARG C C 175.01 0.006 1 1586 172 171 ARG CA C 56.194 0.007 1 1587 172 171 ARG CB C 30.604 0.118 1 1588 172 171 ARG CG C 26.31 0.12 1 1589 172 171 ARG CD C 42.971 0 1 1590 172 171 ARG N N 121.603 0.053 1 1591 173 172 LEU H H 8.458 0.02 1 1592 173 172 LEU HA H 4.197 0 1 1593 173 172 LEU HB2 H 1.58 0.003 2 1594 173 172 LEU HB3 H 1.765 0.011 2 1595 173 172 LEU HG H 2.149 0.093 1 1596 173 172 LEU HD1 H 0.812 0.006 2 1597 173 172 LEU HD2 H 0.952 0.044 2 1598 173 172 LEU C C 175.601 0.03 1 1599 173 172 LEU CA C 56.128 0.01 1 1600 173 172 LEU CB C 42.844 0.14 1 1601 173 172 LEU CG C 26.698 0.024 1 1602 173 172 LEU CD1 C 24.466 0.028 2 1603 173 172 LEU CD2 C 23.223 0.125 2 1604 173 172 LEU N N 123.359 0.039 1 1605 174 173 ASN H H 7.92 0 1 1606 174 173 ASN HA H 5.082 0 1 1607 174 173 ASN HB2 H 2.438 0 2 1608 174 173 ASN HB3 H 2.584 0 2 1609 174 173 ASN C C 170.928 0.018 1 1610 174 173 ASN CA C 51.065 0.007 1 1611 174 173 ASN CB C 39.723 0.1 1 1612 174 173 ASN N N 118.703 0 1 1613 175 174 PRO HA H 5.107 0 1 1614 175 174 PRO HD2 H 3.475 0 2 1615 175 174 PRO HD3 H 3.574 0.015 2 1616 175 174 PRO C C 174.798 0.1 1 1617 175 174 PRO CA C 62.54 0 1 1618 175 174 PRO CB C 32.325 0.035 1 1619 176 175 SER H H 8.429 0.003 1 1620 176 175 SER HA H 4.107 0.16 1 1621 176 175 SER HB2 H 3.455 0 2 1622 176 175 SER HB3 H 3.582 0 2 1623 176 175 SER C C 173.269 0.001 1 1624 176 175 SER CA C 59.755 0.033 1 1625 176 175 SER CB C 64.075 0.096 1 1626 176 175 SER N N 119.226 0.064 1 1627 177 176 GLU H H 8.075 0.141 1 1628 177 176 GLU HA H 4.527 0 1 1629 177 176 GLU HB2 H 1.839 0.046 2 1630 177 176 GLU HB3 H 1.917 0 2 1631 177 176 GLU HG2 H 2.209 0 2 1632 177 176 GLU HG3 H 2.098 0.002 2 1633 177 176 GLU C C 172.752 0.019 1 1634 177 176 GLU CA C 56.133 0.007 1 1635 177 176 GLU CB C 31.251 0.117 1 1636 177 176 GLU CG C 35.764 0.002 1 1637 177 176 GLU N N 127.233 0.015 1 1638 178 177 ILE H H 8.388 0.151 1 1639 178 177 ILE HA H 4.773 0 1 1640 178 177 ILE HB H 1.633 0 1 1641 178 177 ILE HD1 H 0.632 0.01 1 1642 178 177 ILE C C 174.097 0.019 1 1643 178 177 ILE CA C 60.257 0.005 1 1644 178 177 ILE CB C 39.202 0.139 1 1645 178 177 ILE CG1 C 27.409 0 1 1646 178 177 ILE N N 124.536 0.059 1 1647 179 178 ARG H H 8.859 0.001 1 1648 179 178 ARG HA H 4.888 0 1 1649 179 178 ARG HB2 H 2.357 0 1 1650 179 178 ARG HB3 H 2.357 0 1 1651 179 178 ARG HG2 H 1.798 0 1 1652 179 178 ARG HG3 H 1.798 0 1 1653 179 178 ARG HD2 H 2.764 0.144 1 1654 179 178 ARG HD3 H 2.764 0.144 1 1655 179 178 ARG C C 173.066 0.016 1 1656 179 178 ARG CA C 53.857 0.007 1 1657 179 178 ARG CB C 35.04 0.181 1 1658 179 178 ARG CG C 29.206 0.183 1 1659 179 178 ARG CD C 42.374 0.044 1 1660 179 178 ARG N N 127.001 0.017 1 1661 180 179 ASP H H 8.727 0.003 1 1662 180 179 ASP HA H 4.45 0.102 1 1663 180 179 ASP HB2 H 3.136 0 1 1664 180 179 ASP HB3 H 3.136 0 1 1665 180 179 ASP C C 176.171 0 1 1666 180 179 ASP CA C 54.502 0.012 1 1667 180 179 ASP CB C 43.459 0.213 1 1668 180 179 ASP N N 123.986 0.039 1 1669 181 180 ALA H H 8.741 0.012 1 1670 181 180 ALA HA H 3.517 0.005 1 1671 181 180 ALA HB H 0.322 0.148 1 1672 181 180 ALA C C 175.373 0.026 1 1673 181 180 ALA CA C 55.196 0.006 1 1674 181 180 ALA CB C 18.266 0.175 1 1675 181 180 ALA N N 130.994 0.025 1 1676 182 181 LEU H H 8.324 0.088 1 1677 182 181 LEU HA H 4.019 0 1 1678 182 181 LEU HB2 H 1.846 0 2 1679 182 181 LEU HB3 H 1.946 0.252 2 1680 182 181 LEU HG H 1.439 0.056 1 1681 182 181 LEU HD1 H 0.683 0.006 2 1682 182 181 LEU HD2 H 0.884 0.015 2 1683 182 181 LEU C C 178.118 0.03 1 1684 182 181 LEU CA C 56.586 0.005 1 1685 182 181 LEU CB C 41.092 0.213 1 1686 182 181 LEU CD1 C 22.76 0.039 1 1687 182 181 LEU CD2 C 22.76 0.039 1 1688 182 181 LEU N N 114.377 0.015 1 1689 183 182 THR H H 7.582 0.055 1 1690 183 182 THR HA H 4.397 0.012 1 1691 183 182 THR HG2 H 1.067 0.006 1 1692 183 182 THR C C 175.103 0.009 1 1693 183 182 THR CA C 61.29 0.014 1 1694 183 182 THR CB C 71.039 0.111 1 1695 183 182 THR CG2 C 20.636 0.02 1 1696 183 182 THR N N 107.179 0.015 1 1697 184 183 GLY H H 8.382 0.142 1 1698 184 183 GLY HA2 H 3.592 0.047 2 1699 184 183 GLY HA3 H 4.186 0.019 2 1700 184 183 GLY C C 172.192 0.025 1 1701 184 183 GLY CA C 45.794 0.007 1 1702 184 183 GLY N N 112.846 0.015 1 1703 185 184 GLU H H 7.937 0.181 1 1704 185 184 GLU HA H 4.18 0.002 1 1705 185 184 GLU HB2 H 1.398 0.007 2 1706 185 184 GLU HB3 H 1.672 0.006 2 1707 185 184 GLU HG2 H 2.207 0.022 2 1708 185 184 GLU HG3 H 2.004 0.006 2 1709 185 184 GLU C C 174.503 0.552 1 1710 185 184 GLU CA C 55.488 0.006 1 1711 185 184 GLU CB C 31.102 0.18 1 1712 185 184 GLU CG C 35.559 0.041 1 1713 185 184 GLU N N 122.081 0.026 1 1714 186 185 LEU H H 8.615 0.125 1 1715 186 185 LEU HA H 4.271 0 1 1716 186 185 LEU HB2 H 1.554 0 2 1717 186 185 LEU HB3 H 1.651 0 2 1718 186 185 LEU HG H 0.736 0.043 1 1719 186 185 LEU HD1 H 0.702 0.007 2 1720 186 185 LEU HD2 H 0.865 0.094 2 1721 186 185 LEU C C 175.746 0.008 1 1722 186 185 LEU CA C 56.077 0.005 1 1723 186 185 LEU CB C 41.827 0.239 1 1724 186 185 LEU CG C 27.295 0 1 1725 186 185 LEU CD1 C 25.112 0.046 2 1726 186 185 LEU CD2 C 22.974 0.141 2 1727 186 185 LEU N N 122.997 0.044 1 1728 187 186 PHE H H 8.798 0.013 1 1729 187 186 PHE HA H 4.39 0.258 1 1730 187 186 PHE HB2 H 2.599 0.017 1 1731 187 186 PHE HB3 H 2.599 0.017 1 1732 187 186 PHE C C 173.366 0.293 1 1733 187 186 PHE CA C 57.746 0.019 1 1734 187 186 PHE CB C 40.835 0.127 1 1735 187 186 PHE N N 127.401 0.035 1 1736 188 187 ARG H H 8.019 0.006 1 1737 188 187 ARG HA H 4.174 0 1 1738 188 187 ARG HB2 H 1.563 0 2 1739 188 187 ARG HB3 H 1.699 0.002 2 1740 188 187 ARG HG2 H 1.343 0.024 2 1741 188 187 ARG HG3 H 1.554 0.023 2 1742 188 187 ARG HD2 H 3.138 0.089 2 1743 188 187 ARG HD3 H 2.984 0 2 1744 188 187 ARG C C 173.29 0.01 1 1745 188 187 ARG CA C 55.338 0.006 1 1746 188 187 ARG CB C 31.08 0.149 1 1747 188 187 ARG CG C 25.107 0.012 1 1748 188 187 ARG CD C 43.413 0 1 1749 188 187 ARG N N 127.47 0.025 1 1750 189 188 GLN H H 8.174 0.181 1 1751 189 188 GLN HA H 4.071 0.091 1 1752 189 188 GLN HB2 H 2.299 0.064 2 1753 189 188 GLN HB3 H 2.203 0.056 2 1754 189 188 GLN HG2 H 1.941 0.013 2 1755 189 188 GLN HG3 H 1.76 0.01 2 1756 189 188 GLN C C 173.819 0.024 1 1757 189 188 GLN CA C 55.784 0.012 1 1758 189 188 GLN CB C 29.808 0.197 1 1759 189 188 GLN CG C 33.818 0.026 1 1760 189 188 GLN N N 124.578 0.025 1 1761 190 189 GLY H H 8.075 0.149 1 1762 190 189 GLY HA2 H 3.827 0 2 1763 190 189 GLY HA3 H 3.668 0 2 1764 190 189 GLY C C 177.456 0.013 1 1765 190 189 GLY CA C 46.239 0.006 1 stop_ save_