data_15466 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURE CHARACTERISATION OF PINA WW DOMAIN AND COMPARISON WITH OTHER GROUP IV WW DOMAINS, PIN1 AND ESS1 ; _BMRB_accession_number 15466 _BMRB_flat_file_name bmr15466.str _Entry_type original _Submission_date 2007-09-11 _Accession_date 2007-09-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Minimisation of the 20 NMR conformers with NMR constraints.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ng C. A. . 2 Kato Y. . . 3 Tanokura M. . . 4 Brownlee R. T.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 292 "13C chemical shifts" 145 "15N chemical shifts" 49 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-10-22 update BMRB 'complete entry citation' 2008-06-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural characterisation of PinA WW domain and a comparison with other Group IV WW domains, Pin1 and Ess1' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18503784 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ng Chai A. . 2 Kato Yusuke . . 3 Tanokura Masaru . . 4 Brownlee Robert T.C. . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et Biophysica Acta' _Journal_volume 1784 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1208 _Page_last 1214 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PinA WW domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PEPTIDYL-PROLYL CIS/TRANS ISOMERASE' $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'Anti-parallel beta-sheet and followed by alpha-helix' save_ ######################## # Monomeric polymers # ######################## save_PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PEPTIDYL-PROLYL_CIS/TRANS_ISOMERASE _Molecular_mass 6262.056 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 54 _Mol_residue_sequence ; GSMVNTGLPAGWEVRHSNSK NLPYYFNPATRESRWEPPAD TDMETLKMYMATYH ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 MET 4 VAL 5 ASN 6 THR 7 GLY 8 LEU 9 PRO 10 ALA 11 GLY 12 TRP 13 GLU 14 VAL 15 ARG 16 HIS 17 SER 18 ASN 19 SER 20 LYS 21 ASN 22 LEU 23 PRO 24 TYR 25 TYR 26 PHE 27 ASN 28 PRO 29 ALA 30 THR 31 ARG 32 GLU 33 SER 34 ARG 35 TRP 36 GLU 37 PRO 38 PRO 39 ALA 40 ASP 41 THR 42 ASP 43 MET 44 GLU 45 THR 46 LEU 47 LYS 48 MET 49 TYR 50 MET 51 ALA 52 THR 53 TYR 54 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 BMRB 15003 WW_Domain_polypeptide 98.15 53 100.00 100.00 7.79e-31 PDB 2JV4 "Structure Characterisation Of Pina Ww Domain And Comparison With Other Group Iv Ww Domains, Pin1 And Ess1" 100.00 54 100.00 100.00 1.05e-31 GB AAC49984 "peptidyl-prolyl cis/trans isomerase [Aspergillus nidulans]" 96.30 176 100.00 100.00 1.02e-30 GB EAA57931 "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" 94.44 210 100.00 100.00 5.30e-29 REF XP_663749 "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" 94.44 210 100.00 100.00 5.30e-29 TPE CBF70093 "TPA: Peptidyl-prolyl cis/trans isomerase [Source:UniProtKB/TrEMBL;Acc:O42735] [Aspergillus nidulans FGSC A4]" 96.30 176 100.00 100.00 1.02e-30 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE 'ASPERGILLUS NIDULANS' 162425 Eukaryota Fungi ASPERGILLUS NIDULANS PINA stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE 'recombinant technology' BACTERIA ESCHERICHIA COLI BL21(DE3) PLASMID PLYSS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.8 MM [U-100% 13C, U-100% 15N] WW DOMAIN POLYPEPTIDE, 50 MM SODIUM PHOSPHATE, 50 MM SODIUM CHLORIDE, 0.02 % SODIUM AZIDE, 10% D2O, 90% H2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PEPTIDYL-PROLYL_CIS_TRANS_ISOMERASE 1.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'Dihedral angle' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version 9 loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Koll' . . stop_ loop_ _Task 'Energy minimisation' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer VARIAN _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNHA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_3D_13C-_SEPARATED__NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C- SEPARATED_ NOESY' _Sample_label $sample_1 save_ save_3D_15N-_SEPARATED__NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N- SEPARATED_ NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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_HN(COCA)CB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample_1 save_ save_3D_HCCH_-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH -COSY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _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' 0.2 . M pH 5.0 . pH pressure 1 . atm temperature 283 . 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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . 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 HNCACB' '3D HN(COCA)CB' '3D HCCH-TOCSY' 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 'PEPTIDYL-PROLYL CIS/TRANS ISOMERASE' _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 2 SER H H 8.750 0.020 1 2 1 2 SER HA H 4.525 0.020 1 3 1 2 SER HB2 H 3.867 0.020 2 4 1 2 SER HB3 H 3.867 0.020 2 5 1 2 SER CA C 58.881 0.400 1 6 1 2 SER CB C 64.471 0.400 1 7 1 2 SER N N 115.758 0.400 1 8 2 3 MET H H 8.686 0.020 1 9 2 3 MET HA H 4.575 0.020 1 10 2 3 MET HB2 H 2.042 0.020 2 11 2 3 MET HB3 H 2.123 0.020 2 12 2 3 MET HG2 H 2.576 0.020 2 13 2 3 MET HG3 H 2.634 0.020 2 14 2 3 MET CA C 56.193 0.400 1 15 2 3 MET N N 123.057 0.400 1 16 3 4 VAL H H 8.308 0.020 1 17 3 4 VAL HA H 4.152 0.020 1 18 3 4 VAL HB H 2.075 0.020 1 19 3 4 VAL HG1 H 0.972 0.020 2 20 3 4 VAL HG2 H 0.972 0.020 2 21 3 4 VAL CA C 62.752 0.400 1 22 3 4 VAL CB C 33.493 0.400 1 23 3 4 VAL CG1 C 21.493 0.400 1 24 3 4 VAL N N 121.985 0.400 1 25 4 5 ASN H H 8.636 0.020 1 26 4 5 ASN HA H 4.810 0.020 1 27 4 5 ASN HB2 H 2.727 0.020 2 28 4 5 ASN HB3 H 2.842 0.020 2 29 4 5 ASN CA C 53.369 0.400 1 30 4 5 ASN CB C 39.400 0.400 1 31 4 5 ASN N N 123.841 0.400 1 32 5 6 THR H H 8.183 0.020 1 33 5 6 THR HA H 3.567 0.020 1 34 5 6 THR HB H 3.694 0.020 1 35 5 6 THR HG2 H 0.391 0.020 1 36 5 6 THR CA C 62.758 0.400 1 37 5 6 THR CB C 71.602 0.400 1 38 5 6 THR CG2 C 20.820 0.400 1 39 5 6 THR N N 112.104 0.400 1 40 6 7 GLY H H 7.864 0.020 1 41 6 7 GLY HA2 H 3.707 0.020 2 42 6 7 GLY HA3 H 4.370 0.020 2 43 6 7 GLY CA C 45.750 0.400 1 44 6 7 GLY N N 104.767 0.400 1 45 7 8 LEU H H 8.014 0.020 1 46 7 8 LEU HA H 4.351 0.020 1 47 7 8 LEU HB2 H 1.284 0.020 2 48 7 8 LEU HB3 H 1.637 0.020 2 49 7 8 LEU HD1 H 0.692 0.020 2 50 7 8 LEU HD2 H 0.889 0.020 2 51 7 8 LEU HG H 1.497 0.020 1 52 7 8 LEU CA C 54.126 0.400 1 53 7 8 LEU CB C 41.678 0.400 1 54 7 8 LEU CD1 C 25.109 0.400 1 55 7 8 LEU CG C 27.600 0.400 1 56 7 8 LEU N N 121.760 0.400 1 57 8 9 PRO HA H 4.540 0.020 1 58 8 9 PRO HB2 H 2.006 0.020 2 59 8 9 PRO HB3 H 2.386 0.020 2 60 8 9 PRO HD2 H 2.849 0.020 2 61 8 9 PRO HD3 H 3.641 0.020 2 62 8 9 PRO HG2 H 1.691 0.020 2 63 8 9 PRO HG3 H 1.740 0.020 2 64 8 9 PRO CA C 62.738 0.400 1 65 8 9 PRO CB C 32.451 0.400 1 66 8 9 PRO CD C 50.789 0.400 1 67 8 9 PRO CG C 28.353 0.400 1 68 9 10 ALA H H 8.482 0.020 1 69 9 10 ALA HA H 4.111 0.020 1 70 9 10 ALA HB H 1.385 0.020 1 71 9 10 ALA CA C 54.869 0.400 1 72 9 10 ALA CB C 19.005 0.400 1 73 9 10 ALA N N 122.450 0.400 1 74 10 11 GLY H H 8.715 0.020 1 75 10 11 GLY HA2 H 3.534 0.020 2 76 10 11 GLY HA3 H 4.191 0.020 2 77 10 11 GLY CA C 45.415 0.400 1 78 10 11 GLY N N 110.710 0.400 1 79 11 12 TRP H H 7.608 0.020 1 80 11 12 TRP HA H 4.861 0.020 1 81 11 12 TRP HB2 H 2.989 0.020 2 82 11 12 TRP HB3 H 3.227 0.020 2 83 11 12 TRP HD1 H 7.014 0.020 1 84 11 12 TRP HE3 H 6.996 0.020 1 85 11 12 TRP HH2 H 7.991 0.020 1 86 11 12 TRP HZ2 H 7.288 0.020 1 87 11 12 TRP HZ3 H 6.953 0.020 1 88 11 12 TRP CA C 57.880 0.400 1 89 11 12 TRP CB C 32.798 0.400 1 90 11 12 TRP CD1 C 127.132 0.400 1 91 11 12 TRP CE3 C 124.188 0.400 1 92 11 12 TRP CH2 C 121.593 0.400 1 93 11 12 TRP CZ2 C 114.251 0.400 1 94 11 12 TRP CZ3 C 122.082 0.400 1 95 11 12 TRP N N 117.455 0.400 1 96 12 13 GLU H H 9.513 0.020 1 97 12 13 GLU HA H 4.795 0.020 1 98 12 13 GLU HB2 H 2.020 0.020 2 99 12 13 GLU HB3 H 2.144 0.020 2 100 12 13 GLU CA C 54.428 0.400 1 101 12 13 GLU CB C 33.648 0.400 1 102 12 13 GLU N N 119.257 0.400 1 103 13 14 VAL H H 8.689 0.020 1 104 13 14 VAL HA H 4.473 0.020 1 105 13 14 VAL HB H 1.914 0.020 1 106 13 14 VAL HG1 H 0.693 0.020 2 107 13 14 VAL HG2 H 0.974 0.020 2 108 13 14 VAL CA C 62.257 0.400 1 109 13 14 VAL CG1 C 21.931 0.400 1 110 13 14 VAL CG2 C 23.097 0.400 1 111 13 14 VAL N N 121.032 0.400 1 112 14 15 ARG H H 8.607 0.020 1 113 14 15 ARG HA H 4.500 0.020 1 114 14 15 ARG HB2 H 0.010 0.020 2 115 14 15 ARG HB3 H 1.312 0.020 2 116 14 15 ARG HD2 H 2.654 0.020 2 117 14 15 ARG HD3 H 2.932 0.020 2 118 14 15 ARG HG2 H 1.148 0.020 2 119 14 15 ARG HG3 H 1.317 0.020 2 120 14 15 ARG CA C 54.260 0.400 1 121 14 15 ARG CB C 34.742 0.400 1 122 14 15 ARG CD C 43.784 0.400 1 123 14 15 ARG CG C 28.533 0.400 1 124 14 15 ARG N N 127.340 0.400 1 125 15 16 HIS H H 8.623 0.020 1 126 15 16 HIS HA H 4.870 0.020 1 127 15 16 HIS HB2 H 3.024 0.020 2 128 15 16 HIS HB3 H 3.131 0.020 2 129 15 16 HIS HD2 H 7.226 0.020 1 130 15 16 HIS HE1 H 8.470 0.020 1 131 15 16 HIS CA C 55.873 0.400 1 132 15 16 HIS CD2 C 119.851 0.400 1 133 15 16 HIS CE1 C 135.990 0.400 1 134 15 16 HIS N N 116.340 0.400 1 135 16 17 SER H H 9.014 0.020 1 136 16 17 SER HA H 4.739 0.020 1 137 16 17 SER HB2 H 4.159 0.020 2 138 16 17 SER HB3 H 4.159 0.020 2 139 16 17 SER CA C 57.666 0.400 1 140 16 17 SER CB C 64.930 0.400 1 141 16 17 SER N N 120.581 0.400 1 142 17 18 ASN H H 9.098 0.020 1 143 17 18 ASN HA H 4.725 0.020 1 144 17 18 ASN HB2 H 2.920 0.020 2 145 17 18 ASN HB3 H 2.920 0.020 2 146 17 18 ASN CA C 55.370 0.400 1 147 17 18 ASN CB C 38.788 0.400 1 148 17 18 ASN N N 125.328 0.400 1 149 18 19 SER H H 8.487 0.020 1 150 18 19 SER HA H 4.376 0.020 1 151 18 19 SER HB2 H 3.882 0.020 2 152 18 19 SER HB3 H 3.882 0.020 2 153 18 19 SER CA C 60.120 0.400 1 154 18 19 SER CB C 63.360 0.400 1 155 18 19 SER N N 114.650 0.400 1 156 19 20 LYS H H 7.957 0.020 1 157 19 20 LYS HA H 4.272 0.020 1 158 19 20 LYS HB2 H 1.654 0.020 2 159 19 20 LYS HB3 H 1.817 0.020 2 160 19 20 LYS HE2 H 1.598 0.020 2 161 19 20 LYS HE3 H 1.784 0.020 2 162 19 20 LYS HG2 H 1.325 0.020 2 163 19 20 LYS CB C 33.279 0.400 1 164 19 20 LYS CE C 42.178 0.400 1 165 19 20 LYS N N 118.980 0.400 1 166 20 21 ASN H H 8.040 0.020 1 167 20 21 ASN HA H 4.587 0.020 1 168 20 21 ASN HB2 H 2.642 0.020 2 169 20 21 ASN HB3 H 3.248 0.020 2 170 20 21 ASN CA C 54.057 0.400 1 171 20 21 ASN CB C 38.156 0.400 1 172 20 21 ASN N N 117.020 0.400 1 173 21 22 LEU H H 7.500 0.020 1 174 21 22 LEU HA H 4.928 0.020 1 175 21 22 LEU HB2 H 1.656 0.020 2 176 21 22 LEU HB3 H 1.789 0.020 2 177 21 22 LEU HD1 H 0.779 0.020 2 178 21 22 LEU HD2 H 1.003 0.020 2 179 21 22 LEU HG H 1.712 0.020 1 180 21 22 LEU CA C 53.049 0.400 1 181 21 22 LEU CB C 46.413 0.400 1 182 21 22 LEU CD1 C 26.056 0.400 1 183 21 22 LEU N N 119.126 0.400 1 184 22 23 PRO HA H 5.175 0.020 1 185 22 23 PRO HB2 H 1.524 0.020 2 186 22 23 PRO HB3 H 1.967 0.020 2 187 22 23 PRO HD2 H 3.837 0.020 2 188 22 23 PRO HD3 H 3.931 0.020 2 189 22 23 PRO HG2 H 2.032 0.020 2 190 22 23 PRO HG3 H 2.121 0.020 2 191 22 23 PRO CA C 62.688 0.400 1 192 22 23 PRO CB C 33.365 0.400 1 193 22 23 PRO CD C 51.212 0.400 1 194 23 24 TYR H H 8.401 0.020 1 195 23 24 TYR HA H 4.271 0.020 1 196 23 24 TYR HB2 H 2.317 0.020 2 197 23 24 TYR HB3 H 2.317 0.020 2 198 23 24 TYR HD1 H 6.650 0.020 1 199 23 24 TYR HD2 H 6.650 0.020 1 200 23 24 TYR HE1 H 6.268 0.020 1 201 23 24 TYR HE2 H 6.268 0.020 1 202 23 24 TYR CB C 39.418 0.400 1 203 23 24 TYR CD1 C 133.823 0.400 1 204 23 24 TYR CE1 C 117.023 0.400 1 205 23 24 TYR N N 115.563 0.400 1 206 24 25 TYR H H 8.763 0.020 1 207 24 25 TYR HA H 5.283 0.020 1 208 24 25 TYR HB2 H 2.664 0.020 2 209 24 25 TYR HB3 H 2.888 0.020 2 210 24 25 TYR HD1 H 6.726 0.020 1 211 24 25 TYR HD2 H 6.726 0.020 1 212 24 25 TYR HE1 H 6.667 0.020 1 213 24 25 TYR HE2 H 6.667 0.020 1 214 24 25 TYR CA C 57.103 0.400 1 215 24 25 TYR CD1 C 133.517 0.400 1 216 24 25 TYR CE1 C 117.227 0.400 1 217 24 25 TYR N N 118.388 0.400 1 218 25 26 PHE H H 9.507 0.020 1 219 25 26 PHE HA H 5.844 0.020 1 220 25 26 PHE HB2 H 2.436 0.020 2 221 25 26 PHE HB3 H 2.827 0.020 2 222 25 26 PHE HD1 H 7.116 0.020 1 223 25 26 PHE HD2 H 7.116 0.020 1 224 25 26 PHE HE1 H 6.766 0.020 1 225 25 26 PHE HE2 H 6.766 0.020 1 226 25 26 PHE HZ H 8.555 0.020 1 227 25 26 PHE CA C 56.405 0.400 1 228 25 26 PHE CB C 45.960 0.400 1 229 25 26 PHE CD1 C 131.366 0.400 1 230 25 26 PHE CE1 C 117.895 0.400 1 231 25 26 PHE CZ C 135.707 0.400 1 232 25 26 PHE N N 124.942 0.400 1 233 26 27 ASN H H 7.519 0.020 1 234 26 27 ASN HA H 4.746 0.020 1 235 26 27 ASN HB2 H 2.111 0.020 2 236 26 27 ASN HB3 H 2.324 0.020 2 237 26 27 ASN CA C 48.571 0.400 1 238 26 27 ASN CB C 39.183 0.400 1 239 26 27 ASN N N 127.659 0.400 1 240 27 28 PRO HA H 3.745 0.020 1 241 27 28 PRO HB2 H 1.868 0.020 2 242 27 28 PRO HB3 H 2.288 0.020 2 243 27 28 PRO HD2 H 3.426 0.020 2 244 27 28 PRO HD3 H 3.880 0.020 2 245 27 28 PRO HG2 H 1.844 0.020 2 246 27 28 PRO HG3 H 1.958 0.020 2 247 27 28 PRO CA C 64.854 0.400 1 248 27 28 PRO CB C 32.825 0.400 1 249 27 28 PRO CD C 51.176 0.400 1 250 28 29 ALA H H 7.872 0.020 1 251 28 29 ALA HA H 4.089 0.020 1 252 28 29 ALA HB H 1.342 0.020 1 253 28 29 ALA CA C 55.136 0.400 1 254 28 29 ALA N N 118.815 0.400 1 255 29 30 THR H H 7.164 0.020 1 256 29 30 THR HA H 4.279 0.020 1 257 29 30 THR HB H 4.224 0.020 1 258 29 30 THR HG2 H 0.997 0.020 1 259 29 30 THR CB C 70.326 0.400 1 260 29 30 THR N N 106.145 0.400 1 261 30 31 ARG H H 8.274 0.020 1 262 30 31 ARG HA H 3.320 0.020 1 263 30 31 ARG HB2 H 2.121 0.020 2 264 30 31 ARG HB3 H 2.121 0.020 2 265 30 31 ARG HG2 H 1.540 0.020 2 266 30 31 ARG HG3 H 1.540 0.020 2 267 30 31 ARG CA C 58.285 0.400 1 268 30 31 ARG CB C 26.890 0.400 1 269 30 31 ARG CG C 28.597 0.400 1 270 30 31 ARG N N 117.407 0.400 1 271 31 32 GLU H H 7.235 0.020 1 272 31 32 GLU HA H 4.311 0.020 1 273 31 32 GLU HB2 H 1.743 0.020 2 274 31 32 GLU HB3 H 1.840 0.020 2 275 31 32 GLU HG2 H 2.259 0.020 2 276 31 32 GLU HG3 H 2.457 0.020 2 277 31 32 GLU CA C 57.170 0.400 1 278 31 32 GLU CB C 31.860 0.400 1 279 31 32 GLU CG C 36.731 0.400 1 280 31 32 GLU N N 120.195 0.400 1 281 32 33 SER H H 8.539 0.020 1 282 32 33 SER HA H 5.851 0.020 1 283 32 33 SER HB2 H 3.659 0.020 2 284 32 33 SER HB3 H 3.659 0.020 2 285 32 33 SER CB C 66.212 0.400 1 286 32 33 SER N N 118.014 0.400 1 287 33 34 ARG H H 9.671 0.020 1 288 33 34 ARG HA H 4.809 0.020 1 289 33 34 ARG HB2 H 1.784 0.020 2 290 33 34 ARG HB3 H 2.466 0.020 2 291 33 34 ARG HD2 H 2.595 0.020 2 292 33 34 ARG HD3 H 3.241 0.020 2 293 33 34 ARG HG2 H 1.704 0.020 2 294 33 34 ARG HG3 H 1.819 0.020 2 295 33 34 ARG CA C 55.070 0.400 1 296 33 34 ARG CB C 36.918 0.400 1 297 33 34 ARG CD C 45.328 0.400 1 298 33 34 ARG CG C 27.724 0.400 1 299 33 34 ARG N N 122.211 0.400 1 300 34 35 TRP H H 8.928 0.020 1 301 34 35 TRP HA H 4.929 0.020 1 302 34 35 TRP HB2 H 3.131 0.020 2 303 34 35 TRP HB3 H 3.690 0.020 2 304 34 35 TRP HD1 H 7.379 0.020 1 305 34 35 TRP HE3 H 6.862 0.020 1 306 34 35 TRP HH2 H 7.382 0.020 1 307 34 35 TRP HZ2 H 7.488 0.020 1 308 34 35 TRP HZ3 H 6.867 0.020 1 309 34 35 TRP CA C 58.666 0.400 1 310 34 35 TRP CD1 C 127.714 0.400 1 311 34 35 TRP CE3 C 124.729 0.400 1 312 34 35 TRP CH2 C 119.697 0.400 1 313 34 35 TRP CZ2 C 114.873 0.400 1 314 34 35 TRP CZ3 C 122.048 0.400 1 315 34 35 TRP N N 119.813 0.400 1 316 35 36 GLU H H 7.652 0.020 1 317 35 36 GLU HA H 5.061 0.020 1 318 35 36 GLU HB2 H 1.816 0.020 2 319 35 36 GLU HB3 H 2.078 0.020 2 320 35 36 GLU CA C 53.038 0.400 1 321 35 36 GLU CB C 29.941 0.400 1 322 35 36 GLU N N 117.362 0.400 1 323 37 38 PRO HA H 3.890 0.020 1 324 37 38 PRO HB2 H 0.905 0.020 2 325 37 38 PRO HB3 H 1.222 0.020 2 326 37 38 PRO HD2 H 2.229 0.020 2 327 37 38 PRO HD3 H 2.665 0.020 2 328 37 38 PRO HG2 H -0.268 0.020 2 329 37 38 PRO HG3 H 0.430 0.020 2 330 37 38 PRO CA C 61.855 0.400 1 331 37 38 PRO CB C 32.736 0.400 1 332 37 38 PRO CD C 49.969 0.400 1 333 37 38 PRO CG C 26.405 0.400 1 334 38 39 ALA H H 8.559 0.020 1 335 38 39 ALA HA H 3.964 0.020 1 336 38 39 ALA HB H 1.272 0.020 1 337 38 39 ALA CA C 54.060 0.400 1 338 38 39 ALA CB C 18.867 0.400 1 339 38 39 ALA N N 124.498 0.400 1 340 39 40 ASP H H 8.763 0.020 1 341 39 40 ASP HA H 4.280 0.020 1 342 39 40 ASP HB2 H 2.972 0.020 2 343 39 40 ASP HB3 H 2.972 0.020 2 344 39 40 ASP CA C 54.975 0.400 1 345 39 40 ASP CB C 37.499 0.400 1 346 39 40 ASP N N 112.519 0.400 1 347 40 41 THR H H 7.368 0.020 1 348 40 41 THR HA H 3.974 0.020 1 349 40 41 THR HB H 3.632 0.020 1 350 40 41 THR HG2 H 0.781 0.020 1 351 40 41 THR CA C 65.074 0.400 1 352 40 41 THR CB C 70.228 0.400 1 353 40 41 THR CG2 C 23.489 0.400 1 354 40 41 THR N N 117.334 0.400 1 355 41 42 ASP H H 8.775 0.020 1 356 41 42 ASP HA H 4.680 0.020 1 357 41 42 ASP HB2 H 2.777 0.020 2 358 41 42 ASP HB3 H 3.045 0.020 2 359 41 42 ASP CA C 53.106 0.400 1 360 41 42 ASP CB C 38.956 0.400 1 361 41 42 ASP N N 125.893 0.400 1 362 42 43 MET H H 8.573 0.020 1 363 42 43 MET HA H 4.237 0.020 1 364 42 43 MET HB2 H 2.040 0.020 2 365 42 43 MET HB3 H 2.040 0.020 2 366 42 43 MET HG2 H 2.529 0.020 2 367 42 43 MET HG3 H 2.739 0.020 2 368 42 43 MET CB C 31.164 0.400 1 369 42 43 MET N N 125.770 0.400 1 370 43 44 GLU H H 8.433 0.020 1 371 43 44 GLU HA H 4.146 0.020 1 372 43 44 GLU HB2 H 2.112 0.020 2 373 43 44 GLU HB3 H 2.167 0.020 2 374 43 44 GLU HG2 H 2.473 0.020 2 375 43 44 GLU HG3 H 2.473 0.020 2 376 43 44 GLU CA C 59.786 0.400 1 377 43 44 GLU CG C 34.358 0.400 1 378 43 44 GLU N N 120.298 0.400 1 379 44 45 THR H H 7.428 0.020 1 380 44 45 THR HA H 3.882 0.020 1 381 44 45 THR HB H 3.841 0.020 1 382 44 45 THR HG2 H 1.005 0.020 1 383 44 45 THR CA C 67.038 0.400 1 384 44 45 THR CB C 68.752 0.400 1 385 44 45 THR N N 118.140 0.400 1 386 45 46 LEU H H 8.359 0.020 1 387 45 46 LEU HA H 4.665 0.020 1 388 45 46 LEU HB2 H 1.592 0.020 2 389 45 46 LEU HB3 H 1.776 0.020 2 390 45 46 LEU HD1 H 0.790 0.020 2 391 45 46 LEU HD2 H 1.139 0.020 2 392 45 46 LEU HG H 1.718 0.020 1 393 45 46 LEU CA C 58.897 0.400 1 394 45 46 LEU CB C 41.982 0.400 1 395 45 46 LEU CD1 C 23.727 0.400 1 396 45 46 LEU CD2 C 23.788 0.400 1 397 45 46 LEU CG C 27.909 0.400 1 398 45 46 LEU N N 125.262 0.400 1 399 46 47 LYS H H 8.312 0.020 1 400 46 47 LYS HA H 3.976 0.020 1 401 46 47 LYS HB2 H 1.925 0.020 2 402 46 47 LYS HB3 H 2.080 0.020 2 403 46 47 LYS HD2 H 1.597 0.020 2 404 46 47 LYS HD3 H 1.695 0.020 2 405 46 47 LYS HE2 H 2.772 0.020 2 406 46 47 LYS HE3 H 2.947 0.020 2 407 46 47 LYS HG2 H 1.426 0.020 2 408 46 47 LYS HG3 H 1.602 0.020 2 409 46 47 LYS CA C 60.661 0.400 1 410 46 47 LYS CB C 33.508 0.400 1 411 46 47 LYS CD C 30.111 0.400 1 412 46 47 LYS CE C 42.516 0.400 1 413 46 47 LYS CG C 26.026 0.400 1 414 46 47 LYS N N 119.008 0.400 1 415 47 48 MET H H 7.505 0.020 1 416 47 48 MET HA H 4.312 0.020 1 417 47 48 MET HB2 H 2.265 0.020 2 418 47 48 MET HB3 H 2.265 0.020 2 419 47 48 MET HG2 H 2.649 0.020 2 420 47 48 MET HG3 H 2.781 0.020 2 421 47 48 MET CA C 58.741 0.400 1 422 47 48 MET CG C 32.651 0.400 1 423 47 48 MET N N 118.060 0.400 1 424 48 49 TYR H H 8.658 0.020 1 425 48 49 TYR HA H 4.217 0.020 1 426 48 49 TYR HB2 H 3.372 0.020 2 427 48 49 TYR HB3 H 3.464 0.020 2 428 48 49 TYR HD1 H 7.014 0.020 1 429 48 49 TYR HD2 H 7.014 0.020 1 430 48 49 TYR HE1 H 6.630 0.020 1 431 48 49 TYR HE2 H 6.630 0.020 1 432 48 49 TYR CA C 62.487 0.400 1 433 48 49 TYR CB C 39.019 0.400 1 434 48 49 TYR CD1 C 133.258 0.400 1 435 48 49 TYR CE1 C 118.601 0.400 1 436 48 49 TYR N N 123.686 0.400 1 437 49 50 MET H H 9.170 0.020 1 438 49 50 MET HA H 4.353 0.020 1 439 49 50 MET HB2 H 2.204 0.020 2 440 49 50 MET HB3 H 2.204 0.020 2 441 49 50 MET HG2 H 2.941 0.020 2 442 49 50 MET HG3 H 2.941 0.020 2 443 49 50 MET CA C 56.963 0.400 1 444 49 50 MET CB C 31.664 0.400 1 445 49 50 MET CG C 33.523 0.400 1 446 49 50 MET N N 117.211 0.400 1 447 50 51 ALA H H 7.633 0.020 1 448 50 51 ALA HA H 4.271 0.020 1 449 50 51 ALA HB H 1.570 0.020 1 450 50 51 ALA CA C 55.103 0.400 1 451 50 51 ALA CB C 19.174 0.400 1 452 50 51 ALA N N 121.006 0.400 1 453 51 52 THR H H 7.434 0.020 1 454 51 52 THR HA H 4.223 0.020 1 455 51 52 THR HB H 4.292 0.020 1 456 51 52 THR HG2 H 0.975 0.020 1 457 51 52 THR CA C 62.451 0.400 1 458 51 52 THR CB C 62.538 0.400 1 459 51 52 THR CG2 C 21.767 0.400 1 460 51 52 THR N N 107.770 0.400 1 461 52 53 TYR H H 7.584 0.020 1 462 52 53 TYR HA H 4.215 0.020 1 463 52 53 TYR HB2 H 2.565 0.020 2 464 52 53 TYR HB3 H 2.833 0.020 2 465 52 53 TYR HD1 H 6.913 0.020 1 466 52 53 TYR HD2 H 6.913 0.020 1 467 52 53 TYR HE1 H 6.583 0.020 1 468 52 53 TYR HE2 H 6.583 0.020 1 469 52 53 TYR CA C 59.445 0.400 1 470 52 53 TYR CB C 39.593 0.400 1 471 52 53 TYR CD1 C 133.275 0.400 1 472 52 53 TYR CE1 C 117.625 0.400 1 473 52 53 TYR N N 123.408 0.400 1 474 53 54 HIS H H 7.600 0.020 1 475 53 54 HIS HA H 4.290 0.020 1 476 53 54 HIS HB2 H 3.016 0.020 2 477 53 54 HIS HB3 H 3.193 0.020 2 478 53 54 HIS HD1 H 7.633 0.020 1 479 53 54 HIS HD2 H 7.105 0.020 1 480 53 54 HIS HE1 H 8.515 0.020 1 481 53 54 HIS CA C 56.995 0.400 1 482 53 54 HIS CB C 30.457 0.400 1 483 53 54 HIS CD2 C 119.490 0.400 1 484 53 54 HIS CE1 C 135.637 0.400 1 485 53 54 HIS N N 125.608 0.400 1 486 53 54 HIS ND1 N 119.824 0.400 1 stop_ save_