data_17687 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PARP BRCT Domain ; _BMRB_accession_number 17687 _BMRB_flat_file_name bmr17687.str _Entry_type original _Submission_date 2011-06-03 _Accession_date 2011-06-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mueller Geoffrey . . 2 Loeffler Paul . . 3 Cuneo Matthew . . 4 DeRose Eugene . . 5 London Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 553 "13C chemical shifts" 328 "15N chemical shifts" 98 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-12 original author . stop_ _Original_release_date 2011-10-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural studies of the PARP-1 BRCT domain.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21967661 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loeffler Paul A. . 2 Cuneo Matthew J. . 3 Mueller Geoffrey A. . 4 Derose Eugene F. . 5 Gabel Scott A. . 6 London Robert E. . stop_ _Journal_abbreviation 'BMC Struct. Biol.' _Journal_name_full 'BMC structural biology' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 37 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PARP-1 BRCT domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PARP-1 BRCT domain' $PARP-1_BRCT_domain 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_PARP-1_BRCT_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 23327.365 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 212 _Mol_residue_sequence ; MKPLSNMKILTLGKLSQNKD EAKAMIEKLGGKLTGSANKA SLCISTKKEVEKMSKKMEEV KAANVRVVCEDFLQDVSASA KSLQELLSAHSLSSWGAEVK HHHHHHMKPLSNMKILTLGK LSQNKDEAKAMIEKLGGKLT GSANKASLCISTKKEVEKMS KKMEEVKAANVRVVCEDFLQ DVSASAKSLQELLSAHSLSS WGAEVKHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 PRO 4 LEU 5 SER 6 ASN 7 MET 8 LYS 9 ILE 10 LEU 11 THR 12 LEU 13 GLY 14 LYS 15 LEU 16 SER 17 GLN 18 ASN 19 LYS 20 ASP 21 GLU 22 ALA 23 LYS 24 ALA 25 MET 26 ILE 27 GLU 28 LYS 29 LEU 30 GLY 31 GLY 32 LYS 33 LEU 34 THR 35 GLY 36 SER 37 ALA 38 ASN 39 LYS 40 ALA 41 SER 42 LEU 43 CYS 44 ILE 45 SER 46 THR 47 LYS 48 LYS 49 GLU 50 VAL 51 GLU 52 LYS 53 MET 54 SER 55 LYS 56 LYS 57 MET 58 GLU 59 GLU 60 VAL 61 LYS 62 ALA 63 ALA 64 ASN 65 VAL 66 ARG 67 VAL 68 VAL 69 CYS 70 GLU 71 ASP 72 PHE 73 LEU 74 GLN 75 ASP 76 VAL 77 SER 78 ALA 79 SER 80 ALA 81 LYS 82 SER 83 LEU 84 GLN 85 GLU 86 LEU 87 LEU 88 SER 89 ALA 90 HIS 91 SER 92 LEU 93 SER 94 SER 95 TRP 96 GLY 97 ALA 98 GLU 99 VAL 100 LYS 101 HIS 102 HIS 103 HIS 104 HIS 105 HIS 106 HIS 107 MET 108 LYS 109 PRO 110 LEU 111 SER 112 ASN 113 MET 114 LYS 115 ILE 116 LEU 117 THR 118 LEU 119 GLY 120 LYS 121 LEU 122 SER 123 GLN 124 ASN 125 LYS 126 ASP 127 GLU 128 ALA 129 LYS 130 ALA 131 MET 132 ILE 133 GLU 134 LYS 135 LEU 136 GLY 137 GLY 138 LYS 139 LEU 140 THR 141 GLY 142 SER 143 ALA 144 ASN 145 LYS 146 ALA 147 SER 148 LEU 149 CYS 150 ILE 151 SER 152 THR 153 LYS 154 LYS 155 GLU 156 VAL 157 GLU 158 LYS 159 MET 160 SER 161 LYS 162 LYS 163 MET 164 GLU 165 GLU 166 VAL 167 LYS 168 ALA 169 ALA 170 ASN 171 VAL 172 ARG 173 VAL 174 VAL 175 CYS 176 GLU 177 ASP 178 PHE 179 LEU 180 GLN 181 ASP 182 VAL 183 SER 184 ALA 185 SER 186 ALA 187 LYS 188 SER 189 LEU 190 GLN 191 GLU 192 LEU 193 LEU 194 SER 195 ALA 196 HIS 197 SER 198 LEU 199 SER 200 SER 201 TRP 202 GLY 203 ALA 204 GLU 205 VAL 206 LYS 207 HIS 208 HIS 209 HIS 210 HIS 211 HIS 212 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-06-12 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2LE0 "Parp Brct Domain" 50.00 106 100.00 100.00 7.86e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PARP-1_BRCT_domain 'norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $PARP-1_BRCT_domain 'recombinant technology' . Escherichia coli . pet21A 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 $PARP-1_BRCT_domain 3 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 40 mM 'natural abundance' 'sodium chloride' 140 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'structure solution' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CNSSOLVE _Saveframe_category software _Name CNSSOLVE _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_(HB)CB(CGCD)HD_7 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCD)HD _Sample_label $sample_1 save_ save_(HB)CB(CGCDCE)HE_8 _Saveframe_category NMR_applied_experiment _Experiment_name (HB)CB(CGCDCE)HE _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.18 . M pH 7.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 n/a indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 n/a indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' (HB)CB(CGCD)HD (HB)CB(CGCDCE)HE 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 'PARP-1 BRCT domain' _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 1 1 MET HE H 2.097 0.000 2 2 1 1 MET CE C 17.026 0.000 1 3 3 3 PRO HA H 4.449 0.000 1 4 3 3 PRO HB2 H 1.767 0.000 2 5 3 3 PRO HB3 H 2.459 0.000 2 6 3 3 PRO HG2 H 1.861 0.000 2 7 3 3 PRO HG3 H 2.183 0.000 2 8 3 3 PRO HD2 H 3.748 0.000 2 9 3 3 PRO HD3 H 3.748 0.000 2 10 3 3 PRO CA C 65.153 0.000 1 11 3 3 PRO CB C 32.695 0.000 1 12 3 3 PRO CG C 28.249 0.000 1 13 3 3 PRO CD C 50.931 0.000 1 14 4 4 LEU H H 8.141 0.000 1 15 4 4 LEU HA H 4.898 0.000 1 16 4 4 LEU HB2 H 1.662 0.000 2 17 4 4 LEU HB3 H 1.353 0.000 2 18 4 4 LEU HG H 1.528 0.000 1 19 4 4 LEU HD1 H 0.801 0.000 2 20 4 4 LEU HD2 H 0.947 0.000 2 21 4 4 LEU CA C 52.757 0.000 1 22 4 4 LEU CB C 39.525 0.000 1 23 4 4 LEU CG C 27.563 0.000 1 24 4 4 LEU CD1 C 26.263 0.000 2 25 4 4 LEU CD2 C 22.339 0.000 2 26 4 4 LEU N N 113.017 0.000 1 27 5 5 SER H H 7.263 0.000 1 28 5 5 SER HA H 4.191 0.000 1 29 5 5 SER HB2 H 3.893 0.000 2 30 5 5 SER HB3 H 3.893 0.000 2 31 5 5 SER CA C 60.866 0.000 1 32 5 5 SER CB C 63.726 0.000 1 33 5 5 SER N N 112.767 0.000 1 34 6 6 ASN H H 8.562 0.000 1 35 6 6 ASN HA H 4.344 0.000 1 36 6 6 ASN HB2 H 3.007 0.000 2 37 6 6 ASN HB3 H 3.007 0.000 2 38 6 6 ASN HD21 H 6.961 0.000 2 39 6 6 ASN HD22 H 7.575 0.000 2 40 6 6 ASN CA C 55.504 0.000 1 41 6 6 ASN CB C 37.838 0.000 1 42 6 6 ASN N N 116.883 0.000 1 43 6 6 ASN ND2 N 114.200 0.000 1 44 7 7 MET H H 8.180 0.000 1 45 7 7 MET HA H 4.595 0.000 1 46 7 7 MET HB2 H 1.667 0.000 2 47 7 7 MET HB3 H 2.189 0.000 2 48 7 7 MET HG2 H 2.407 0.000 2 49 7 7 MET HG3 H 2.407 0.000 2 50 7 7 MET HE H 2.015 0.000 2 51 7 7 MET CA C 56.207 0.000 1 52 7 7 MET CB C 35.255 0.000 1 53 7 7 MET CG C 32.468 0.000 1 54 7 7 MET CE C 17.625 0.000 1 55 7 7 MET N N 117.588 0.000 1 56 8 8 LYS H H 8.393 0.000 1 57 8 8 LYS HA H 5.257 0.000 1 58 8 8 LYS HB2 H 1.430 0.000 2 59 8 8 LYS HB3 H 2.092 0.000 2 60 8 8 LYS HG2 H 1.310 0.000 2 61 8 8 LYS HG3 H 1.310 0.000 2 62 8 8 LYS HD2 H 1.640 0.000 2 63 8 8 LYS HD3 H 1.640 0.000 2 64 8 8 LYS HE2 H 2.983 0.000 2 65 8 8 LYS HE3 H 2.983 0.000 2 66 8 8 LYS CA C 54.621 0.000 1 67 8 8 LYS CB C 33.717 0.000 1 68 8 8 LYS CG C 25.685 0.000 1 69 8 8 LYS CD C 29.324 0.000 1 70 8 8 LYS CE C 42.334 0.000 1 71 8 8 LYS N N 121.769 0.000 1 72 9 9 ILE H H 9.522 0.000 1 73 9 9 ILE HA H 4.759 0.000 1 74 9 9 ILE HB H 1.820 0.000 1 75 9 9 ILE HG12 H 1.324 0.000 2 76 9 9 ILE HG13 H 1.324 0.000 2 77 9 9 ILE HG2 H 0.767 0.000 1 78 9 9 ILE HD1 H 0.767 0.000 1 79 9 9 ILE CA C 59.259 0.000 1 80 9 9 ILE CB C 39.585 0.000 1 81 9 9 ILE CG1 C 28.610 0.000 1 82 9 9 ILE CG2 C 18.119 0.000 1 83 9 9 ILE CD1 C 13.217 0.000 1 84 9 9 ILE N N 125.823 0.000 1 85 10 10 LEU H H 8.326 0.000 1 86 10 10 LEU HA H 5.211 0.000 1 87 10 10 LEU HB2 H 1.259 0.000 2 88 10 10 LEU HB3 H 1.518 0.000 2 89 10 10 LEU HG H 1.526 0.000 1 90 10 10 LEU HD1 H 0.831 0.000 2 91 10 10 LEU HD2 H 0.707 0.000 2 92 10 10 LEU CA C 53.097 0.000 1 93 10 10 LEU CB C 46.884 0.000 1 94 10 10 LEU CG C 27.205 0.000 1 95 10 10 LEU CD1 C 24.744 0.000 2 96 10 10 LEU CD2 C 27.205 0.000 2 97 10 10 LEU N N 129.993 0.000 1 98 11 11 THR H H 8.845 0.000 1 99 11 11 THR HA H 5.378 0.000 1 100 11 11 THR HB H 4.201 0.000 1 101 11 11 THR HG2 H 0.950 0.000 1 102 11 11 THR CA C 59.587 0.000 1 103 11 11 THR CB C 69.812 0.000 1 104 11 11 THR CG2 C 20.588 0.000 1 105 11 11 THR N N 117.860 0.000 1 106 12 12 LEU H H 8.275 0.000 1 107 12 12 LEU HA H 4.717 0.000 1 108 12 12 LEU HB2 H 1.320 0.000 2 109 12 12 LEU HB3 H 1.320 0.000 2 110 12 12 LEU HG H 1.451 0.000 1 111 12 12 LEU HD1 H 0.846 0.000 2 112 12 12 LEU HD2 H 0.846 0.000 2 113 12 12 LEU CA C 54.934 0.000 1 114 12 12 LEU CB C 46.477 0.000 1 115 12 12 LEU CG C 28.051 0.000 1 116 12 12 LEU CD1 C 24.419 0.000 2 117 12 12 LEU CD2 C 26.393 0.000 2 118 12 12 LEU N N 123.761 0.000 1 119 13 13 GLY H H 8.807 0.000 1 120 13 13 GLY CA C 43.428 0.000 1 121 13 13 GLY N N 114.186 0.000 1 122 14 14 LYS HA H 4.292 0.000 1 123 14 14 LYS HB2 H 1.761 0.000 2 124 14 14 LYS HB3 H 1.761 0.000 2 125 14 14 LYS HG2 H 1.435 0.000 2 126 14 14 LYS HG3 H 1.435 0.000 2 127 14 14 LYS HD2 H 1.711 0.000 2 128 14 14 LYS HD3 H 1.711 0.000 2 129 14 14 LYS HE2 H 3.028 0.000 2 130 14 14 LYS HE3 H 3.028 0.000 2 131 14 14 LYS CA C 56.315 0.000 1 132 14 14 LYS CB C 32.044 0.000 1 133 14 14 LYS CG C 24.685 0.000 1 134 14 14 LYS CD C 29.152 0.000 1 135 14 14 LYS CE C 42.291 0.000 1 136 15 15 LEU H H 8.228 0.000 1 137 15 15 LEU HA H 4.459 0.000 1 138 15 15 LEU HB2 H 1.821 0.000 2 139 15 15 LEU HB3 H 1.821 0.000 2 140 15 15 LEU HG H 1.716 0.000 1 141 15 15 LEU HD1 H 0.707 0.000 2 142 15 15 LEU HD2 H 0.707 0.000 2 143 15 15 LEU CA C 53.797 0.000 1 144 15 15 LEU CB C 41.391 0.000 1 145 15 15 LEU CG C 27.060 0.000 1 146 15 15 LEU CD1 C 25.183 0.000 2 147 15 15 LEU CD2 C 22.124 0.000 2 148 15 15 LEU N N 127.999 0.000 1 149 16 16 SER H H 10.603 0.000 1 150 16 16 SER HA H 4.267 0.000 1 151 16 16 SER HB2 H 3.939 0.000 2 152 16 16 SER HB3 H 3.939 0.000 2 153 16 16 SER CA C 61.105 0.000 1 154 16 16 SER CB C 63.205 0.000 1 155 16 16 SER N N 119.551 0.000 1 156 17 17 GLN H H 7.995 0.000 1 157 17 17 GLN HA H 4.447 0.000 1 158 17 17 GLN HB2 H 1.982 0.000 2 159 17 17 GLN HB3 H 1.982 0.000 2 160 17 17 GLN HG2 H 2.256 0.000 2 161 17 17 GLN HG3 H 2.256 0.000 2 162 17 17 GLN HE21 H 6.125 0.000 2 163 17 17 GLN HE22 H 7.800 0.000 2 164 17 17 GLN CA C 54.569 0.000 1 165 17 17 GLN CB C 31.078 0.000 1 166 17 17 GLN CG C 33.860 0.000 1 167 17 17 GLN N N 120.371 0.000 1 168 17 17 GLN NE2 N 108.407 0.000 1 169 18 18 ASN H H 8.791 0.000 1 170 18 18 ASN HD21 H 7.144 0.000 2 171 18 18 ASN HD22 H 7.717 0.000 2 172 18 18 ASN CA C 53.094 0.000 1 173 18 18 ASN CB C 38.975 0.000 1 174 18 18 ASN N N 120.271 0.000 1 175 18 18 ASN ND2 N 113.896 0.000 1 176 19 19 LYS HA H 3.968 0.000 1 177 19 19 LYS HB2 H 1.874 0.000 2 178 19 19 LYS HB3 H 1.874 0.000 2 179 19 19 LYS HG2 H 1.429 0.000 2 180 19 19 LYS HG3 H 1.475 0.000 2 181 19 19 LYS HD2 H 1.699 0.000 2 182 19 19 LYS HD3 H 1.699 0.000 2 183 19 19 LYS HE2 H 3.014 0.000 2 184 19 19 LYS HE3 H 3.014 0.000 2 185 19 19 LYS CA C 59.968 0.000 1 186 19 19 LYS CB C 32.094 0.000 1 187 19 19 LYS CG C 24.393 0.000 1 188 19 19 LYS CD C 29.207 0.000 1 189 19 19 LYS CE C 42.143 0.000 1 190 20 20 ASP H H 8.210 0.000 1 191 20 20 ASP HA H 4.446 0.000 1 192 20 20 ASP HB2 H 2.690 0.000 2 193 20 20 ASP HB3 H 2.690 0.000 2 194 20 20 ASP CA C 57.251 0.000 1 195 20 20 ASP CB C 40.241 0.000 1 196 20 20 ASP N N 119.843 0.000 1 197 21 21 GLU H H 8.184 0.000 1 198 21 21 GLU HA H 4.061 0.000 1 199 21 21 GLU HB2 H 2.108 0.000 2 200 21 21 GLU HB3 H 2.108 0.000 2 201 21 21 GLU HG2 H 2.389 0.000 2 202 21 21 GLU HG3 H 2.389 0.000 2 203 21 21 GLU CA C 58.912 0.000 1 204 21 21 GLU CB C 29.685 0.000 1 205 21 21 GLU CG C 36.650 0.000 1 206 21 21 GLU N N 123.153 0.000 1 207 22 22 ALA H H 8.488 0.000 1 208 22 22 ALA HA H 3.938 0.000 1 209 22 22 ALA HB H 1.241 0.000 1 210 22 22 ALA CA C 55.418 0.000 1 211 22 22 ALA CB C 17.126 0.000 1 212 22 22 ALA N N 123.071 0.000 1 213 23 23 LYS H H 8.005 0.000 1 214 23 23 LYS HA H 3.717 0.000 1 215 23 23 LYS HB2 H 1.950 0.000 2 216 23 23 LYS HB3 H 1.950 0.000 2 217 23 23 LYS HG2 H 1.359 0.000 2 218 23 23 LYS HG3 H 1.359 0.000 2 219 23 23 LYS HD2 H 1.703 0.000 2 220 23 23 LYS HD3 H 1.703 0.000 2 221 23 23 LYS HE2 H 3.018 0.000 2 222 23 23 LYS HE3 H 3.018 0.000 2 223 23 23 LYS CA C 60.418 0.000 1 224 23 23 LYS CB C 32.908 0.000 1 225 23 23 LYS CG C 24.615 0.000 1 226 23 23 LYS CD C 30.018 0.000 1 227 23 23 LYS CE C 42.150 0.000 1 228 23 23 LYS N N 117.509 0.000 1 229 24 24 ALA H H 7.672 0.000 1 230 24 24 ALA HA H 4.165 0.000 1 231 24 24 ALA HB H 1.489 0.000 1 232 24 24 ALA CA C 54.986 0.000 1 233 24 24 ALA CB C 17.955 0.000 1 234 24 24 ALA N N 118.969 0.000 1 235 25 25 MET H H 8.025 0.000 1 236 25 25 MET HA H 4.162 0.000 1 237 25 25 MET HB2 H 2.140 0.000 2 238 25 25 MET HB3 H 2.542 0.000 2 239 25 25 MET HG2 H 2.531 0.000 2 240 25 25 MET HG3 H 2.531 0.000 2 241 25 25 MET HE H 1.992 0.000 2 242 25 25 MET CA C 58.619 0.000 1 243 25 25 MET CB C 32.718 0.000 1 244 25 25 MET CG C 32.458 0.000 1 245 25 25 MET CE C 17.215 0.000 1 246 25 25 MET N N 119.046 0.000 1 247 26 26 ILE H H 8.417 0.000 1 248 26 26 ILE HA H 3.263 0.000 1 249 26 26 ILE HB H 1.874 0.000 1 250 26 26 ILE HG12 H 0.607 0.000 2 251 26 26 ILE HG13 H 0.607 0.000 2 252 26 26 ILE HG2 H 0.607 0.000 1 253 26 26 ILE HD1 H 0.657 0.000 1 254 26 26 ILE CA C 66.260 0.000 1 255 26 26 ILE CB C 38.067 0.000 1 256 26 26 ILE CG1 C 31.655 0.000 1 257 26 26 ILE CG2 C 16.743 0.000 1 258 26 26 ILE CD1 C 13.933 0.000 1 259 26 26 ILE N N 118.958 0.000 1 260 27 27 GLU H H 8.429 0.000 1 261 27 27 GLU HA H 4.504 0.000 1 262 27 27 GLU HB2 H 2.035 0.000 2 263 27 27 GLU HB3 H 2.035 0.000 2 264 27 27 GLU HG2 H 2.639 0.000 2 265 27 27 GLU HG3 H 2.387 0.000 2 266 27 27 GLU CA C 58.907 0.000 1 267 27 27 GLU CB C 28.969 0.000 1 268 27 27 GLU CG C 37.165 0.000 1 269 27 27 GLU N N 117.993 0.000 1 270 28 28 LYS H H 8.373 0.000 1 271 28 28 LYS HA H 4.123 0.000 1 272 28 28 LYS HB2 H 2.058 0.000 2 273 28 28 LYS HB3 H 2.058 0.000 2 274 28 28 LYS HG2 H 1.547 0.000 2 275 28 28 LYS HG3 H 1.547 0.000 2 276 28 28 LYS HD2 H 1.714 0.000 2 277 28 28 LYS HD3 H 1.714 0.000 2 278 28 28 LYS HE2 H 2.992 0.000 2 279 28 28 LYS HE3 H 2.992 0.000 2 280 28 28 LYS CA C 59.551 0.000 1 281 28 28 LYS CB C 32.044 0.000 1 282 28 28 LYS CG C 25.057 0.000 1 283 28 28 LYS CD C 29.535 0.000 1 284 28 28 LYS CE C 42.123 0.000 1 285 28 28 LYS N N 124.297 0.000 1 286 29 29 LEU H H 7.433 0.000 1 287 29 29 LEU HA H 4.418 0.000 1 288 29 29 LEU HB2 H 1.935 0.000 2 289 29 29 LEU HB3 H 1.514 0.000 2 290 29 29 LEU HG H 1.957 0.000 1 291 29 29 LEU HD1 H 0.707 0.000 2 292 29 29 LEU HD2 H 0.830 0.000 2 293 29 29 LEU CA C 54.663 0.000 1 294 29 29 LEU CB C 42.284 0.000 1 295 29 29 LEU CG C 26.412 0.000 1 296 29 29 LEU CD1 C 22.257 0.000 2 297 29 29 LEU CD2 C 26.412 0.000 2 298 29 29 LEU N N 116.310 0.000 1 299 30 30 GLY H H 7.915 0.000 1 300 30 30 GLY HA2 H 4.147 0.000 2 301 30 30 GLY HA3 H 3.751 0.000 2 302 30 30 GLY CA C 45.089 0.000 1 303 30 30 GLY N N 106.741 0.000 1 304 31 31 GLY H H 8.157 0.000 1 305 31 31 GLY HA2 H 4.619 0.000 2 306 31 31 GLY HA3 H 3.074 0.000 2 307 31 31 GLY CA C 44.557 0.000 1 308 31 31 GLY N N 108.320 0.000 1 309 32 32 LYS H H 7.726 0.000 1 310 32 32 LYS HA H 4.729 0.000 1 311 32 32 LYS HB2 H 1.861 0.000 2 312 32 32 LYS HB3 H 1.610 0.000 2 313 32 32 LYS HG2 H 1.492 0.000 2 314 32 32 LYS HG3 H 1.492 0.000 2 315 32 32 LYS HD2 H 1.767 0.000 2 316 32 32 LYS HD3 H 1.767 0.000 2 317 32 32 LYS HE2 H 3.009 0.000 2 318 32 32 LYS HE3 H 3.009 0.000 2 319 32 32 LYS CA C 54.237 0.000 1 320 32 32 LYS CB C 36.911 0.000 1 321 32 32 LYS CG C 24.889 0.000 1 322 32 32 LYS CD C 28.992 0.000 1 323 32 32 LYS CE C 42.270 0.000 1 324 32 32 LYS N N 115.754 0.000 1 325 33 33 LEU H H 9.263 0.000 1 326 33 33 LEU HA H 5.218 0.000 1 327 33 33 LEU HB2 H 1.634 0.000 2 328 33 33 LEU HB3 H 1.634 0.000 2 329 33 33 LEU HG H 1.659 0.000 1 330 33 33 LEU HD1 H 0.942 0.000 2 331 33 33 LEU HD2 H 0.942 0.000 2 332 33 33 LEU CA C 54.665 0.000 1 333 33 33 LEU CB C 43.399 0.000 1 334 33 33 LEU CG C 28.275 0.000 1 335 33 33 LEU CD1 C 25.173 0.000 2 336 33 33 LEU CD2 C 25.173 0.000 2 337 33 33 LEU N N 124.590 0.000 1 338 34 34 THR H H 8.349 0.000 1 339 34 34 THR CA C 59.949 0.000 1 340 34 34 THR CB C 69.954 0.000 1 341 34 34 THR N N 116.876 0.000 1 342 37 37 ALA HA H 3.805 0.000 1 343 37 37 ALA HB H 1.258 0.000 1 344 37 37 ALA CA C 55.467 0.000 1 345 37 37 ALA CB C 18.686 0.000 1 346 38 38 ASN H H 8.085 0.000 1 347 38 38 ASN HA H 4.332 0.000 1 348 38 38 ASN HB2 H 2.801 0.000 2 349 38 38 ASN HB3 H 2.801 0.000 2 350 38 38 ASN HD21 H 6.906 0.000 2 351 38 38 ASN HD22 H 7.631 0.000 2 352 38 38 ASN CA C 54.810 0.000 1 353 38 38 ASN CB C 37.667 0.000 1 354 38 38 ASN N N 110.363 0.000 1 355 38 38 ASN ND2 N 111.140 0.000 1 356 39 39 LYS H H 7.290 0.000 1 357 39 39 LYS HA H 4.441 0.000 1 358 39 39 LYS HB2 H 1.873 0.000 2 359 39 39 LYS HB3 H 1.873 0.000 2 360 39 39 LYS HG2 H 1.395 0.000 2 361 39 39 LYS HG3 H 1.395 0.000 2 362 39 39 LYS HD2 H 1.645 0.000 2 363 39 39 LYS HD3 H 1.645 0.000 2 364 39 39 LYS HE2 H 2.958 0.000 2 365 39 39 LYS HE3 H 2.958 0.000 2 366 39 39 LYS CA C 55.047 0.000 1 367 39 39 LYS CB C 33.850 0.000 1 368 39 39 LYS CG C 24.715 0.000 1 369 39 39 LYS CD C 28.849 0.000 1 370 39 39 LYS CE C 42.310 0.000 1 371 39 39 LYS N N 116.503 0.000 1 372 40 40 ALA H H 7.142 0.000 1 373 40 40 ALA HA H 4.095 0.000 1 374 40 40 ALA HB H 1.385 0.000 1 375 40 40 ALA CA C 52.680 0.000 1 376 40 40 ALA CB C 20.334 0.000 1 377 40 40 ALA N N 121.209 0.000 1 378 41 41 SER H H 9.823 0.000 1 379 41 41 SER CA C 59.288 0.000 1 380 41 41 SER CB C 63.927 0.000 1 381 41 41 SER N N 115.427 0.000 1 382 42 42 LEU HA H 4.428 0.000 1 383 42 42 LEU HB2 H 1.347 0.000 2 384 42 42 LEU HB3 H 1.347 0.000 2 385 42 42 LEU HG H 1.363 0.000 1 386 42 42 LEU HD1 H 0.615 0.000 2 387 42 42 LEU HD2 H 0.419 0.000 2 388 42 42 LEU CA C 54.362 0.000 1 389 42 42 LEU CB C 46.992 0.000 1 390 42 42 LEU CG C 26.272 0.000 1 391 42 42 LEU CD1 C 24.307 0.000 2 392 42 42 LEU CD2 C 26.000 0.000 2 393 43 43 CYS H H 8.806 0.000 1 394 43 43 CYS HA H 5.777 0.000 1 395 43 43 CYS HB2 H 2.616 0.000 2 396 43 43 CYS HB3 H 2.616 0.000 2 397 43 43 CYS CA C 54.967 0.000 1 398 43 43 CYS CB C 29.002 0.000 1 399 43 43 CYS N N 124.523 0.000 1 400 44 44 ILE H H 9.000 0.000 1 401 44 44 ILE HA H 4.845 0.000 1 402 44 44 ILE HB H 1.691 0.000 1 403 44 44 ILE HG12 H 1.301 0.000 2 404 44 44 ILE HG13 H 1.030 0.000 2 405 44 44 ILE HG2 H 0.859 0.000 1 406 44 44 ILE HD1 H 0.707 0.000 1 407 44 44 ILE CA C 59.087 0.000 1 408 44 44 ILE CB C 38.235 0.000 1 409 44 44 ILE CG1 C 27.050 0.000 1 410 44 44 ILE CG2 C 16.962 0.000 1 411 44 44 ILE CD1 C 12.758 0.000 1 412 44 44 ILE N N 129.274 0.000 1 413 45 45 SER H H 8.380 0.000 1 414 45 45 SER HA H 4.855 0.000 1 415 45 45 SER HB2 H 3.259 0.000 2 416 45 45 SER HB3 H 3.884 0.000 2 417 45 45 SER CA C 55.774 0.000 1 418 45 45 SER CB C 65.326 0.000 1 419 45 45 SER N N 120.214 0.000 1 420 46 46 THR H H 8.782 0.000 1 421 46 46 THR HA H 4.871 0.000 1 422 46 46 THR HB H 4.682 0.000 1 423 46 46 THR HG2 H 1.305 0.000 1 424 46 46 THR CA C 58.416 0.000 1 425 46 46 THR CB C 72.604 0.000 1 426 46 46 THR CG2 C 21.934 0.000 1 427 46 46 THR N N 107.947 0.000 1 428 47 47 LYS H H 9.072 0.000 1 429 47 47 LYS HA H 3.872 0.000 1 430 47 47 LYS HB2 H 1.891 0.000 2 431 47 47 LYS HB3 H 1.891 0.000 2 432 47 47 LYS HG2 H 1.523 0.000 2 433 47 47 LYS HG3 H 1.523 0.000 2 434 47 47 LYS HD2 H 1.737 0.000 2 435 47 47 LYS HD3 H 1.737 0.000 2 436 47 47 LYS HE2 H 3.016 0.000 2 437 47 47 LYS HE3 H 3.016 0.000 2 438 47 47 LYS CA C 60.114 0.000 1 439 47 47 LYS CB C 32.549 0.000 1 440 47 47 LYS CG C 25.084 0.000 1 441 47 47 LYS CD C 29.568 0.000 1 442 47 47 LYS CE C 42.062 0.000 1 443 47 47 LYS N N 123.040 0.000 1 444 48 48 LYS H H 8.242 0.000 1 445 48 48 LYS HA H 4.110 0.000 1 446 48 48 LYS HB2 H 1.848 0.000 2 447 48 48 LYS HB3 H 1.848 0.000 2 448 48 48 LYS HG2 H 1.501 0.000 2 449 48 48 LYS HG3 H 1.501 0.000 2 450 48 48 LYS HD2 H 1.747 0.000 2 451 48 48 LYS HD3 H 1.747 0.000 2 452 48 48 LYS HE2 H 3.014 0.000 2 453 48 48 LYS HE3 H 3.014 0.000 2 454 48 48 LYS CA C 59.090 0.000 1 455 48 48 LYS CB C 32.258 0.000 1 456 48 48 LYS CG C 24.912 0.000 1 457 48 48 LYS CD C 28.958 0.000 1 458 48 48 LYS CE C 42.082 0.000 1 459 48 48 LYS N N 117.066 0.000 1 460 49 49 GLU H H 7.600 0.000 1 461 49 49 GLU HA H 4.095 0.000 1 462 49 49 GLU HB2 H 2.133 0.000 2 463 49 49 GLU HB3 H 2.133 0.000 2 464 49 49 GLU HG2 H 2.187 0.000 2 465 49 49 GLU HG3 H 2.187 0.000 2 466 49 49 GLU CA C 58.583 0.000 1 467 49 49 GLU CB C 28.776 0.000 1 468 49 49 GLU CG C 35.680 0.000 1 469 49 49 GLU N N 118.066 0.000 1 470 50 50 VAL H H 7.990 0.000 1 471 50 50 VAL HA H 3.823 0.000 1 472 50 50 VAL HB H 2.258 0.000 1 473 50 50 VAL HG1 H 1.015 0.000 2 474 50 50 VAL HG2 H 1.015 0.000 2 475 50 50 VAL CA C 67.146 0.000 1 476 50 50 VAL CB C 31.623 0.000 1 477 50 50 VAL CG1 C 21.414 0.000 2 478 50 50 VAL CG2 C 23.421 0.000 2 479 50 50 VAL N N 122.031 0.000 1 480 51 51 GLU H H 8.089 0.000 1 481 51 51 GLU HA H 4.030 0.000 1 482 51 51 GLU HB2 H 2.092 0.000 2 483 51 51 GLU HB3 H 2.092 0.000 2 484 51 51 GLU HG2 H 2.477 0.000 2 485 51 51 GLU HG3 H 2.477 0.000 2 486 51 51 GLU CA C 58.917 0.000 1 487 51 51 GLU CB C 29.935 0.000 1 488 51 51 GLU CG C 36.751 0.000 1 489 51 51 GLU N N 117.908 0.000 1 490 52 52 LYS H H 7.924 0.000 1 491 52 52 LYS HA H 4.028 0.000 1 492 52 52 LYS HB2 H 1.926 0.000 2 493 52 52 LYS HB3 H 1.926 0.000 2 494 52 52 LYS HG2 H 1.528 0.000 2 495 52 52 LYS HG3 H 1.528 0.000 2 496 52 52 LYS HD2 H 1.702 0.000 2 497 52 52 LYS HD3 H 1.702 0.000 2 498 52 52 LYS HE2 H 2.956 0.000 2 499 52 52 LYS HE3 H 2.956 0.000 2 500 52 52 LYS CA C 58.162 0.000 1 501 52 52 LYS CB C 33.015 0.000 1 502 52 52 LYS CG C 24.795 0.000 1 503 52 52 LYS CD C 29.346 0.000 1 504 52 52 LYS CE C 42.000 0.000 1 505 52 52 LYS N N 118.274 0.000 1 506 53 53 MET H H 7.604 0.000 1 507 53 53 MET HA H 4.199 0.000 1 508 53 53 MET HB2 H 1.962 0.000 2 509 53 53 MET HB3 H 2.275 0.000 2 510 53 53 MET HG2 H 2.776 0.000 2 511 53 53 MET HG3 H 2.776 0.000 2 512 53 53 MET HE H 1.985 0.000 2 513 53 53 MET CA C 54.711 0.000 1 514 53 53 MET CB C 28.121 0.000 1 515 53 53 MET CG C 31.837 0.000 1 516 53 53 MET CE C 17.335 0.000 1 517 53 53 MET N N 113.425 0.000 1 518 54 54 SER H H 8.341 0.000 1 519 54 54 SER HA H 4.476 0.000 1 520 54 54 SER HB2 H 4.080 0.000 2 521 54 54 SER HB3 H 4.080 0.000 2 522 54 54 SER CA C 58.470 0.000 1 523 54 54 SER CB C 65.298 0.000 1 524 54 54 SER N N 114.774 0.000 1 525 55 55 LYS H H 8.747 0.000 1 526 55 55 LYS HA H 4.096 0.000 1 527 55 55 LYS HB2 H 1.909 0.000 2 528 55 55 LYS HB3 H 1.909 0.000 2 529 55 55 LYS HG2 H 1.549 0.000 2 530 55 55 LYS HG3 H 1.549 0.000 2 531 55 55 LYS HD2 H 1.732 0.000 2 532 55 55 LYS HD3 H 1.732 0.000 2 533 55 55 LYS HE2 H 3.013 0.000 2 534 55 55 LYS HE3 H 3.013 0.000 2 535 55 55 LYS CA C 59.757 0.000 1 536 55 55 LYS CB C 32.015 0.000 1 537 55 55 LYS CG C 24.827 0.000 1 538 55 55 LYS CD C 28.794 0.000 1 539 55 55 LYS CE C 42.191 0.000 1 540 55 55 LYS N N 120.784 0.000 1 541 56 56 LYS H H 8.127 0.000 1 542 56 56 LYS HA H 4.162 0.000 1 543 56 56 LYS HB2 H 1.801 0.000 2 544 56 56 LYS HB3 H 1.801 0.000 2 545 56 56 LYS HG2 H 1.587 0.000 2 546 56 56 LYS HG3 H 1.587 0.000 2 547 56 56 LYS HD2 H 1.764 0.000 2 548 56 56 LYS HD3 H 1.764 0.000 2 549 56 56 LYS HE2 H 3.036 0.000 2 550 56 56 LYS HE3 H 3.036 0.000 2 551 56 56 LYS CA C 58.739 0.000 1 552 56 56 LYS CB C 32.073 0.000 1 553 56 56 LYS CG C 25.396 0.000 1 554 56 56 LYS CD C 28.564 0.000 1 555 56 56 LYS CE C 42.219 0.000 1 556 56 56 LYS N N 116.845 0.000 1 557 57 57 MET H H 7.702 0.000 1 558 57 57 MET HA H 4.572 0.000 1 559 57 57 MET HB2 H 2.292 0.000 2 560 57 57 MET HB3 H 2.292 0.000 2 561 57 57 MET HG2 H 3.097 0.000 2 562 57 57 MET HG3 H 2.814 0.000 2 563 57 57 MET HE H 1.892 0.000 2 564 57 57 MET CA C 55.962 0.000 1 565 57 57 MET CB C 30.146 0.000 1 566 57 57 MET CG C 32.903 0.000 1 567 57 57 MET CE C 15.590 0.000 1 568 57 57 MET N N 121.484 0.000 1 569 58 58 GLU H H 8.699 0.000 1 570 58 58 GLU HA H 3.728 0.000 1 571 58 58 GLU HB2 H 1.987 0.000 2 572 58 58 GLU HB3 H 2.184 0.000 2 573 58 58 GLU HG2 H 2.308 0.000 2 574 58 58 GLU HG3 H 2.034 0.000 2 575 58 58 GLU CA C 59.851 0.000 1 576 58 58 GLU CB C 29.129 0.000 1 577 58 58 GLU CG C 36.591 0.000 1 578 58 58 GLU N N 120.744 0.000 1 579 59 59 GLU H H 7.632 0.000 1 580 59 59 GLU HA H 3.937 0.000 1 581 59 59 GLU HB2 H 1.946 0.000 2 582 59 59 GLU HB3 H 2.329 0.000 2 583 59 59 GLU HG2 H 2.154 0.000 2 584 59 59 GLU HG3 H 2.618 0.000 2 585 59 59 GLU CA C 59.450 0.000 1 586 59 59 GLU CB C 29.677 0.000 1 587 59 59 GLU CG C 36.573 0.000 1 588 59 59 GLU N N 119.842 0.000 1 589 60 60 VAL H H 7.399 0.000 1 590 60 60 VAL HA H 3.325 0.000 1 591 60 60 VAL HB H 2.649 0.000 1 592 60 60 VAL HG1 H 1.160 0.000 2 593 60 60 VAL HG2 H 1.160 0.000 2 594 60 60 VAL CA C 67.415 0.000 1 595 60 60 VAL CB C 31.850 0.000 1 596 60 60 VAL CG1 C 23.187 0.000 2 597 60 60 VAL CG2 C 24.738 0.000 2 598 60 60 VAL N N 122.976 0.000 1 599 61 61 LYS H H 7.827 0.000 1 600 61 61 LYS HA H 2.152 0.000 1 601 61 61 LYS HB2 H 1.171 0.000 2 602 61 61 LYS HB3 H -0.155 0.000 2 603 61 61 LYS HE2 H 2.781 0.000 2 604 61 61 LYS HE3 H 2.781 0.000 2 605 61 61 LYS CA C 58.969 0.000 1 606 61 61 LYS CB C 31.715 0.000 1 607 61 61 LYS CG C 24.370 0.000 1 608 61 61 LYS CD C 29.817 0.000 1 609 61 61 LYS CE C 42.122 0.000 1 610 61 61 LYS N N 120.637 0.000 1 611 62 62 ALA H H 8.253 0.000 1 612 62 62 ALA HA H 3.902 0.000 1 613 62 62 ALA HB H 1.361 0.000 1 614 62 62 ALA CA C 54.673 0.000 1 615 62 62 ALA CB C 17.869 0.000 1 616 62 62 ALA N N 122.726 0.000 1 617 63 63 ALA H H 7.314 0.000 1 618 63 63 ALA HA H 4.282 0.000 1 619 63 63 ALA HB H 1.353 0.000 1 620 63 63 ALA CA C 51.941 0.000 1 621 63 63 ALA CB C 18.997 0.000 1 622 63 63 ALA N N 118.286 0.000 1 623 64 64 ASN H H 8.144 0.000 1 624 64 64 ASN HA H 4.284 0.000 1 625 64 64 ASN HB2 H 3.399 0.000 2 626 64 64 ASN HB3 H 2.465 0.000 2 627 64 64 ASN HD21 H 7.630 0.000 2 628 64 64 ASN HD22 H 6.920 0.000 2 629 64 64 ASN CA C 53.732 0.000 1 630 64 64 ASN CB C 37.822 0.000 1 631 64 64 ASN N N 118.240 0.000 1 632 64 64 ASN ND2 N 110.672 0.000 1 633 65 65 VAL H H 7.711 0.000 1 634 65 65 VAL HA H 3.998 0.000 1 635 65 65 VAL HB H 2.002 0.000 1 636 65 65 VAL HG1 H 1.001 0.000 2 637 65 65 VAL HG2 H 0.670 0.000 2 638 65 65 VAL CA C 62.206 0.000 1 639 65 65 VAL CB C 32.776 0.000 1 640 65 65 VAL CG1 C 22.441 0.000 2 641 65 65 VAL CG2 C 21.275 0.000 2 642 65 65 VAL N N 120.220 0.000 1 643 66 66 ARG H H 8.851 0.000 1 644 66 66 ARG HA H 3.612 0.000 1 645 66 66 ARG HB2 H 1.672 0.000 2 646 66 66 ARG HB3 H 1.775 0.000 2 647 66 66 ARG HG2 H 1.368 0.000 2 648 66 66 ARG HG3 H 1.513 0.000 2 649 66 66 ARG HD2 H 2.823 0.000 2 650 66 66 ARG HD3 H 3.095 0.000 2 651 66 66 ARG CA C 57.030 0.000 1 652 66 66 ARG CB C 31.184 0.000 1 653 66 66 ARG CG C 26.699 0.000 1 654 66 66 ARG CD C 43.261 0.000 1 655 66 66 ARG N N 128.418 0.000 1 656 67 67 VAL H H 7.787 0.000 1 657 67 67 VAL HA H 5.062 0.000 1 658 67 67 VAL HB H 1.442 0.000 1 659 67 67 VAL HG1 H 0.754 0.000 2 660 67 67 VAL HG2 H 1.128 0.000 2 661 67 67 VAL CA C 59.462 0.000 1 662 67 67 VAL CB C 33.349 0.000 1 663 67 67 VAL CG1 C 22.937 0.000 2 664 67 67 VAL CG2 C 22.553 0.000 2 665 67 67 VAL N N 124.240 0.000 1 666 68 68 VAL H H 9.103 0.000 1 667 68 68 VAL CA C 57.814 0.000 1 668 68 68 VAL CB C 35.868 0.000 1 669 68 68 VAL N N 119.497 0.000 1 670 69 69 CYS HA H 5.039 0.000 1 671 69 69 CYS HB2 H 3.141 0.000 2 672 69 69 CYS HB3 H 3.603 0.000 2 673 69 69 CYS CA C 55.986 0.000 1 674 69 69 CYS CB C 29.274 0.000 1 675 70 70 GLU H H 9.094 0.000 1 676 70 70 GLU HA H 3.888 0.000 1 677 70 70 GLU HB2 H 2.122 0.000 2 678 70 70 GLU HB3 H 2.122 0.000 2 679 70 70 GLU HG2 H 2.402 0.000 2 680 70 70 GLU HG3 H 2.402 0.000 2 681 70 70 GLU CA C 59.875 0.000 1 682 70 70 GLU CB C 30.157 0.000 1 683 70 70 GLU CG C 36.472 0.000 1 684 70 70 GLU N N 121.928 0.000 1 685 71 71 ASP H H 8.472 0.000 1 686 71 71 ASP HA H 4.319 0.000 1 687 71 71 ASP HB2 H 2.653 0.000 2 688 71 71 ASP HB3 H 2.653 0.000 2 689 71 71 ASP CA C 56.944 0.000 1 690 71 71 ASP CB C 40.115 0.000 1 691 71 71 ASP N N 121.329 0.000 1 692 72 72 PHE H H 7.644 0.000 1 693 72 72 PHE HA H 3.284 0.000 1 694 72 72 PHE HB2 H 2.872 0.000 2 695 72 72 PHE HB3 H 2.982 0.000 2 696 72 72 PHE HD2 H 6.842 0.000 3 697 72 72 PHE HE2 H 6.951 0.000 3 698 72 72 PHE CA C 61.655 0.000 1 699 72 72 PHE CB C 40.882 0.000 1 700 72 72 PHE CD2 C 131.441 0.000 3 701 72 72 PHE CE2 C 130.814 0.000 3 702 72 72 PHE N N 118.714 0.000 1 703 73 73 LEU H H 7.519 0.000 1 704 73 73 LEU HA H 3.604 0.000 1 705 73 73 LEU HB2 H 1.924 0.000 2 706 73 73 LEU HB3 H 1.435 0.000 2 707 73 73 LEU HG H 1.721 0.000 1 708 73 73 LEU HD1 H 0.924 0.000 2 709 73 73 LEU HD2 H 0.745 0.000 2 710 73 73 LEU CA C 57.188 0.000 1 711 73 73 LEU CB C 41.587 0.000 1 712 73 73 LEU CG C 27.339 0.000 1 713 73 73 LEU CD1 C 24.925 0.000 2 714 73 73 LEU CD2 C 23.010 0.000 2 715 73 73 LEU N N 115.157 0.000 1 716 74 74 GLN H H 7.168 0.000 1 717 74 74 GLN HA H 3.937 0.000 1 718 74 74 GLN HB2 H 2.074 0.000 2 719 74 74 GLN HB3 H 2.074 0.000 2 720 74 74 GLN HG2 H 2.375 0.000 2 721 74 74 GLN HG3 H 2.375 0.000 2 722 74 74 GLN HE21 H 6.739 0.000 2 723 74 74 GLN HE22 H 7.501 0.000 2 724 74 74 GLN CA C 58.053 0.000 1 725 74 74 GLN CB C 28.041 0.000 1 726 74 74 GLN CG C 33.468 0.000 1 727 74 74 GLN N N 116.214 0.000 1 728 74 74 GLN NE2 N 111.720 0.000 1 729 75 75 ASP H H 7.574 0.000 1 730 75 75 ASP HA H 4.518 0.000 1 731 75 75 ASP HB2 H 2.556 0.000 2 732 75 75 ASP HB3 H 2.556 0.000 2 733 75 75 ASP CA C 56.648 0.000 1 734 75 75 ASP CB C 41.227 0.000 1 735 75 75 ASP N N 119.987 0.000 1 736 76 76 VAL H H 8.265 0.000 1 737 76 76 VAL HA H 3.639 0.000 1 738 76 76 VAL HB H 1.307 0.000 1 739 76 76 VAL HG1 H 0.614 0.000 2 740 76 76 VAL HG2 H 0.614 0.000 2 741 76 76 VAL CA C 64.100 0.000 1 742 76 76 VAL CB C 30.729 0.000 1 743 76 76 VAL CG1 C 22.964 0.000 2 744 76 76 VAL CG2 C 21.554 0.000 2 745 76 76 VAL N N 118.839 0.000 1 746 77 77 SER H H 7.178 0.000 1 747 77 77 SER HA H 4.153 0.000 1 748 77 77 SER HB2 H 3.927 0.000 2 749 77 77 SER HB3 H 3.927 0.000 2 750 77 77 SER CA C 60.492 0.000 1 751 77 77 SER CB C 63.654 0.000 1 752 77 77 SER N N 113.751 0.000 1 753 78 78 ALA H H 7.388 0.000 1 754 78 78 ALA HA H 4.528 0.000 1 755 78 78 ALA HB H 1.425 0.000 1 756 78 78 ALA CA C 52.685 0.000 1 757 78 78 ALA CB C 20.655 0.000 1 758 78 78 ALA N N 121.591 0.000 1 759 79 79 SER H H 7.981 0.000 1 760 79 79 SER HA H 4.342 0.000 1 761 79 79 SER HB2 H 4.011 0.000 2 762 79 79 SER HB3 H 3.746 0.000 2 763 79 79 SER CA C 58.889 0.000 1 764 79 79 SER CB C 64.351 0.000 1 765 79 79 SER N N 113.342 0.000 1 766 80 80 ALA H H 8.628 0.000 1 767 80 80 ALA HA H 4.493 0.000 1 768 80 80 ALA HB H 1.414 0.000 1 769 80 80 ALA CA C 52.290 0.000 1 770 80 80 ALA CB C 19.077 0.000 1 771 80 80 ALA N N 126.062 0.000 1 772 81 81 LYS H H 8.063 0.000 1 773 81 81 LYS HA H 4.284 0.000 1 774 81 81 LYS HB2 H 1.691 0.000 2 775 81 81 LYS HB3 H 1.777 0.000 2 776 81 81 LYS HG2 H 1.416 0.000 2 777 81 81 LYS HG3 H 1.416 0.000 2 778 81 81 LYS HD2 H 1.552 0.000 2 779 81 81 LYS HD3 H 1.552 0.000 2 780 81 81 LYS HE2 H 2.924 0.000 2 781 81 81 LYS HE3 H 2.924 0.000 2 782 81 81 LYS CA C 56.059 0.000 1 783 81 81 LYS CB C 34.563 0.000 1 784 81 81 LYS CG C 25.891 0.000 1 785 81 81 LYS CD C 29.503 0.000 1 786 81 81 LYS CE C 42.283 0.000 1 787 81 81 LYS N N 118.956 0.000 1 788 82 82 SER H H 8.540 0.000 1 789 82 82 SER HA H 4.397 0.000 1 790 82 82 SER HB2 H 4.084 0.000 2 791 82 82 SER HB3 H 4.084 0.000 2 792 82 82 SER CA C 57.805 0.000 1 793 82 82 SER CB C 64.982 0.000 1 794 82 82 SER N N 115.838 0.000 1 795 83 83 LEU H H 8.753 0.000 1 796 83 83 LEU HA H 4.043 0.000 1 797 83 83 LEU HB2 H 1.774 0.000 2 798 83 83 LEU HB3 H 1.774 0.000 2 799 83 83 LEU HG H 1.767 0.000 1 800 83 83 LEU HD1 H 1.002 0.000 2 801 83 83 LEU HD2 H 1.002 0.000 2 802 83 83 LEU CA C 58.793 0.000 1 803 83 83 LEU CB C 41.573 0.000 1 804 83 83 LEU CG C 27.324 0.000 1 805 83 83 LEU CD1 C 25.628 0.000 2 806 83 83 LEU CD2 C 24.091 0.000 2 807 83 83 LEU N N 123.122 0.000 1 808 84 84 GLN H H 8.569 0.000 1 809 84 84 GLN HA H 3.941 0.000 1 810 84 84 GLN HB2 H 2.082 0.000 2 811 84 84 GLN HB3 H 2.082 0.000 2 812 84 84 GLN HG2 H 2.480 0.000 2 813 84 84 GLN HG3 H 2.480 0.000 2 814 84 84 GLN HE21 H 7.605 0.000 2 815 84 84 GLN HE22 H 6.890 0.000 2 816 84 84 GLN CA C 59.746 0.000 1 817 84 84 GLN CB C 28.006 0.000 1 818 84 84 GLN CG C 33.952 0.000 1 819 84 84 GLN N N 115.278 0.000 1 820 84 84 GLN NE2 N 112.800 0.000 1 821 85 85 GLU H H 7.747 0.000 1 822 85 85 GLU HA H 4.052 0.000 1 823 85 85 GLU HB2 H 2.004 0.000 2 824 85 85 GLU HB3 H 2.281 0.000 2 825 85 85 GLU HG2 H 2.289 0.000 2 826 85 85 GLU HG3 H 2.289 0.000 2 827 85 85 GLU CA C 59.422 0.000 1 828 85 85 GLU CB C 30.001 0.000 1 829 85 85 GLU CG C 37.271 0.000 1 830 85 85 GLU N N 119.836 0.000 1 831 86 86 LEU H H 8.199 0.000 1 832 86 86 LEU HA H 4.190 0.000 1 833 86 86 LEU HB2 H 2.248 0.000 2 834 86 86 LEU HB3 H 1.512 0.000 2 835 86 86 LEU HG H 1.792 0.000 1 836 86 86 LEU HD1 H 0.705 0.000 2 837 86 86 LEU HD2 H 0.872 0.000 2 838 86 86 LEU CA C 57.975 0.000 1 839 86 86 LEU CB C 43.034 0.000 1 840 86 86 LEU CG C 26.382 0.000 1 841 86 86 LEU CD1 C 26.382 0.000 2 842 86 86 LEU CD2 C 23.857 0.000 2 843 86 86 LEU N N 121.311 0.000 1 844 87 87 LEU H H 8.920 0.000 1 845 87 87 LEU HA H 3.855 0.000 1 846 87 87 LEU HB2 H 1.066 0.000 2 847 87 87 LEU HB3 H 1.957 0.000 2 848 87 87 LEU HG H 0.794 0.000 1 849 87 87 LEU HD1 H 0.449 0.000 2 850 87 87 LEU HD2 H 0.794 0.000 2 851 87 87 LEU CA C 58.216 0.000 1 852 87 87 LEU CB C 42.000 0.000 1 853 87 87 LEU CG C 26.218 0.000 1 854 87 87 LEU CD1 C 25.063 0.000 2 855 87 87 LEU CD2 C 23.897 0.000 2 856 87 87 LEU N N 119.870 0.000 1 857 88 88 SER H H 7.513 0.000 1 858 88 88 SER HA H 4.142 0.000 1 859 88 88 SER HB2 H 3.927 0.000 2 860 88 88 SER HB3 H 3.927 0.000 2 861 88 88 SER CA C 61.379 0.000 1 862 88 88 SER CB C 62.983 0.000 1 863 88 88 SER N N 111.513 0.000 1 864 89 89 ALA H H 8.012 0.000 1 865 89 89 ALA CA C 54.831 0.000 1 866 89 89 ALA CB C 18.309 0.000 1 867 89 89 ALA N N 122.800 0.000 1 868 90 90 HIS HA H 4.946 0.000 1 869 90 90 HIS HB2 H 2.977 0.000 2 870 90 90 HIS HB3 H 3.826 0.000 2 871 90 90 HIS HD2 H 7.285 0.000 1 872 90 90 HIS CA C 55.998 0.000 1 873 90 90 HIS CB C 32.856 0.000 1 874 90 90 HIS CD2 C 117.855 0.000 1 875 91 91 SER H H 7.157 0.000 1 876 91 91 SER HA H 4.445 0.000 1 877 91 91 SER HB2 H 3.849 0.000 2 878 91 91 SER HB3 H 4.151 0.000 2 879 91 91 SER CA C 60.826 0.000 1 880 91 91 SER CB C 63.874 0.000 1 881 91 91 SER N N 114.968 0.000 1 882 92 92 LEU H H 9.294 0.000 1 883 92 92 LEU HA H 4.562 0.000 1 884 92 92 LEU HB2 H 1.188 0.000 2 885 92 92 LEU HB3 H 1.394 0.000 2 886 92 92 LEU HG H 1.701 0.000 1 887 92 92 LEU HD1 H 0.539 0.000 2 888 92 92 LEU HD2 H 0.924 0.000 2 889 92 92 LEU CA C 53.915 0.000 1 890 92 92 LEU CB C 46.204 0.000 1 891 92 92 LEU CG C 26.625 0.000 1 892 92 92 LEU CD1 C 25.949 0.000 2 893 92 92 LEU CD2 C 22.958 0.000 2 894 92 92 LEU N N 123.915 0.000 1 895 93 93 SER H H 7.432 0.000 1 896 93 93 SER CA C 56.251 0.000 1 897 93 93 SER CB C 64.146 0.000 1 898 93 93 SER N N 110.144 0.000 1 899 94 94 SER HA H 4.324 0.000 1 900 94 94 SER HB2 H 3.874 0.000 2 901 94 94 SER HB3 H 4.061 0.000 2 902 94 94 SER CA C 58.469 0.000 1 903 94 94 SER CB C 63.052 0.000 1 904 95 95 TRP H H 6.696 0.000 1 905 95 95 TRP HA H 5.049 0.000 1 906 95 95 TRP HB2 H 3.338 0.000 2 907 95 95 TRP HB3 H 3.598 0.000 2 908 95 95 TRP HD1 H 6.528 0.000 1 909 95 95 TRP HE1 H 10.071 0.000 1 910 95 95 TRP HE3 H 7.732 0.000 1 911 95 95 TRP HZ2 H 7.479 0.000 1 912 95 95 TRP HZ3 H 7.316 0.000 1 913 95 95 TRP HH2 H 7.166 0.000 1 914 95 95 TRP CA C 56.872 0.000 1 915 95 95 TRP CB C 29.134 0.000 1 916 95 95 TRP CD1 C 127.398 0.000 1 917 95 95 TRP CE3 C 120.578 0.000 1 918 95 95 TRP CZ2 C 115.155 0.000 1 919 95 95 TRP CZ3 C 123.089 0.000 1 920 95 95 TRP CH2 C 124.530 0.000 1 921 95 95 TRP N N 118.892 0.000 1 922 95 95 TRP NE1 N 132.690 0.000 1 923 96 96 GLY H H 8.391 0.000 1 924 96 96 GLY HA2 H 3.938 0.000 2 925 96 96 GLY HA3 H 3.540 0.000 2 926 96 96 GLY CA C 45.051 0.000 1 927 96 96 GLY N N 108.423 0.000 1 928 97 97 ALA H H 8.188 0.000 1 929 97 97 ALA HA H 4.363 0.000 1 930 97 97 ALA HB H 1.440 0.000 1 931 97 97 ALA CA C 52.400 0.000 1 932 97 97 ALA CB C 19.672 0.000 1 933 97 97 ALA N N 125.334 0.000 1 934 98 98 GLU H H 8.600 0.000 1 935 98 98 GLU HA H 4.259 0.000 1 936 98 98 GLU HB2 H 1.974 0.000 2 937 98 98 GLU HB3 H 1.974 0.000 2 938 98 98 GLU HG2 H 2.261 0.000 2 939 98 98 GLU HG3 H 2.261 0.000 2 940 98 98 GLU CA C 56.727 0.000 1 941 98 98 GLU CB C 30.219 0.000 1 942 98 98 GLU CG C 36.293 0.000 1 943 98 98 GLU N N 121.172 0.000 1 944 99 99 VAL H H 8.298 0.000 1 945 99 99 VAL HA H 4.041 0.000 1 946 99 99 VAL HB H 1.988 0.000 1 947 99 99 VAL HG1 H 0.879 0.000 2 948 99 99 VAL HG2 H 0.879 0.000 2 949 99 99 VAL CA C 62.494 0.000 1 950 99 99 VAL CB C 32.603 0.000 1 951 99 99 VAL CG1 C 20.931 0.000 2 952 99 99 VAL CG2 C 20.931 0.000 2 953 99 99 VAL N N 123.022 0.000 1 954 100 100 LYS H H 8.370 0.000 1 955 100 100 LYS HA H 4.303 0.000 1 956 100 100 LYS HB2 H 1.663 0.000 2 957 100 100 LYS HB3 H 1.663 0.000 2 958 100 100 LYS HG2 H 1.317 0.000 2 959 100 100 LYS HG3 H 1.317 0.000 2 960 100 100 LYS HD2 H 1.642 0.000 2 961 100 100 LYS HD3 H 1.642 0.000 2 962 100 100 LYS HE2 H 2.961 0.000 2 963 100 100 LYS HE3 H 2.961 0.000 2 964 100 100 LYS CA C 55.986 0.000 1 965 100 100 LYS CB C 33.210 0.000 1 966 100 100 LYS CG C 24.664 0.000 1 967 100 100 LYS CD C 29.029 0.000 1 968 100 100 LYS CE C 42.103 0.000 1 969 100 100 LYS N N 125.433 0.000 1 970 101 101 HIS H H 8.282 0.000 1 971 101 101 HIS HA H 4.585 0.000 1 972 101 101 HIS HB2 H 3.067 0.000 2 973 101 101 HIS HB3 H 3.067 0.000 2 974 101 101 HIS CA C 56.134 0.000 1 975 101 101 HIS CB C 30.722 0.000 1 976 101 101 HIS N N 120.876 0.000 1 977 102 102 HIS H H 7.977 0.000 1 978 102 102 HIS CA C 57.506 0.000 1 979 102 102 HIS N N 125.620 0.000 1 stop_ save_