data_15003 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF GROUP IV WW DOMAIN: A.NIDULANS PINA ; _BMRB_accession_number 15003 _BMRB_flat_file_name bmr15003.str _Entry_type original _Submission_date 2006-10-25 _Accession_date 2006-10-25 _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 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 2008-07-17 update BMRB 'complete entry citation' 2008-02-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'PinA from Aspergillus nidulans binds to pS/pT-P motifs using the same Loop I and XP groove as mammalian Pin1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17693144 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kato Yusuke . . 2 Ng Chai A. . 3 Brownlee Robert T.C. . 4 Tanokura Masaru . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta.' _Journal_volume 1774 _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 1212 _Year 2007 _Details . loop_ _Keyword NMR PinA 'WW Domain' stop_ 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 'WW Domain' $WW_Domain_polypeptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_WW_Domain_polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common WW_Domain_polypeptide _Molecular_mass 6205.003 _Mol_thiol_state 'not present' loop_ _Biological_function 'Bind to pSER/pTHR-P ligand' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 53 _Mol_residue_sequence ; SMVNTGLPAGWEVRHSNSKN LPYYFNPATRESRWEPPADT DMETLKMYMATYH ; loop_ _Residue_seq_code _Residue_label 1 SER 2 MET 3 VAL 4 ASN 5 THR 6 GLY 7 LEU 8 PRO 9 ALA 10 GLY 11 TRP 12 GLU 13 VAL 14 ARG 15 HIS 16 SER 17 ASN 18 SER 19 LYS 20 ASN 21 LEU 22 PRO 23 TYR 24 TYR 25 PHE 26 ASN 27 PRO 28 ALA 29 THR 30 ARG 31 GLU 32 SER 33 ARG 34 TRP 35 GLU 36 PRO 37 PRO 38 ALA 39 ASP 40 THR 41 ASP 42 MET 43 GLU 44 THR 45 LEU 46 LYS 47 MET 48 TYR 49 MET 50 ALA 51 THR 52 TYR 53 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 15466 PEPTIDYL-PROLYL_CIS/TRANS_ISOMERASE 100.00 54 100.00 100.00 7.65e-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 7.65e-31 GB AAC49984 "peptidyl-prolyl cis/trans isomerase [Aspergillus nidulans]" 98.11 176 100.00 100.00 8.83e-31 GB EAA57931 "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" 96.23 210 100.00 100.00 4.48e-29 REF XP_663749 "hypothetical protein AN6145.2 [Aspergillus nidulans FGSC A4]" 96.23 210 100.00 100.00 4.48e-29 TPE CBF70093 "TPA: Peptidyl-prolyl cis/trans isomerase [Source:UniProtKB/TrEMBL;Acc:O42735] [Aspergillus nidulans FGSC A4]" 98.11 176 100.00 100.00 8.83e-31 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $WW_Domain_polypeptide 'Aspergillus Nidulans' 162425 Eukaryota Fungi Emericella nidulans 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 $WW_Domain_polypeptide 'recombinant technology' . Escherichia coli . BL21(DE3)/pLysS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Saveframe_category sample _Sample_type solution _Details '1.8mM PINA WW DOMAIN 15N,13C ENRICHED; 50mM NaH2PO4, 50mM NaCl, 0.02% NaN3, 10% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $WW_Domain_polypeptide 1.8 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 50 mM . 'sodium chloride' 50 mM . 'sodium azide' 0.02 % . D2O 10 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'T Herrmann, P Guntert and K Wuthrich' . . stop_ loop_ _Task 'automated peak assignments' refinement 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3 loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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 'G Cornilescu, F Delaglio and A Bax' . . stop_ loop_ _Task 'coupling constant' 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 save_ save_3D_13C-_SEPARATED_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_13C- SEPARATED_NOESY' _Sample_label $sample save_ save_3D_15N-_SEPARATED_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D_15N- SEPARATED_NOESY' _Sample_label $sample save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample save_ save_3D_HN(COCA)CB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(COCA)CB' _Sample_label $sample save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 $citations $citations DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 $citations $citations DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 $citations $citations 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_ _Software_label $CYANA $NMRPipe $SPARKY $VNMR $TALOS stop_ loop_ _Experiment_label '3D HNHA' '3D_13C- SEPARATED_NOESY' '3D_15N- SEPARATED_NOESY' '2D 1H-15N HSQC' '3D HNCACB' '3D HNCA' '3D HN(COCA)CB' '3D HCCH-COSY' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'WW 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 SER H H 8.750 0.020 1 2 1 1 SER HA H 4.525 0.020 1 3 1 1 SER HB2 H 3.867 0.020 1 4 1 1 SER HB3 H 3.867 0.020 1 5 1 1 SER CA C 58.881 0.400 1 6 1 1 SER CB C 64.471 0.400 1 7 1 1 SER N N 115.758 0.400 1 8 2 2 MET H H 8.686 0.020 1 9 2 2 MET HA H 4.575 0.020 1 10 2 2 MET HB2 H 2.042 0.020 2 11 2 2 MET HB3 H 2.123 0.020 2 12 2 2 MET HG2 H 2.576 0.020 2 13 2 2 MET HG3 H 2.634 0.020 2 14 2 2 MET CA C 56.193 0.400 1 15 2 2 MET N N 123.057 0.400 1 16 3 3 VAL H H 8.308 0.020 1 17 3 3 VAL HA H 4.152 0.020 1 18 3 3 VAL HB H 2.075 0.020 1 19 3 3 VAL HG1 H 0.972 0.020 2 20 3 3 VAL HG2 H 0.972 0.020 2 21 3 3 VAL CA C 62.752 0.400 1 22 3 3 VAL CB C 33.493 0.400 1 23 3 3 VAL CG1 C 21.493 0.400 1 24 3 3 VAL N N 121.985 0.400 1 25 4 4 ASN H H 8.636 0.020 1 26 4 4 ASN HA H 4.810 0.020 1 27 4 4 ASN HB2 H 2.727 0.020 2 28 4 4 ASN HB3 H 2.842 0.020 2 29 4 4 ASN CA C 53.369 0.400 1 30 4 4 ASN CB C 39.400 0.400 1 31 4 4 ASN N N 123.841 0.400 1 32 5 5 THR H H 8.183 0.020 1 33 5 5 THR HA H 3.567 0.020 1 34 5 5 THR HB H 3.694 0.020 1 35 5 5 THR HG2 H 0.391 0.020 1 36 5 5 THR CA C 62.758 0.400 1 37 5 5 THR CB C 71.602 0.400 1 38 5 5 THR CG2 C 20.820 0.400 1 39 5 5 THR N N 112.104 0.400 1 40 6 6 GLY H H 7.864 0.020 1 41 6 6 GLY HA2 H 3.707 0.020 2 42 6 6 GLY HA3 H 4.370 0.020 2 43 6 6 GLY CA C 45.750 0.400 1 44 6 6 GLY N N 104.767 0.400 1 45 7 7 LEU H H 8.014 0.020 1 46 7 7 LEU HA H 4.351 0.020 1 47 7 7 LEU HB2 H 1.284 0.020 2 48 7 7 LEU HB3 H 1.637 0.020 2 49 7 7 LEU HG H 1.497 0.020 1 50 7 7 LEU HD1 H 0.692 0.020 2 51 7 7 LEU HD2 H 0.889 0.020 2 52 7 7 LEU CA C 54.126 0.400 1 53 7 7 LEU CB C 41.678 0.400 1 54 7 7 LEU CG C 27.600 0.400 1 55 7 7 LEU CD1 C 25.109 0.400 1 56 7 7 LEU N N 121.760 0.400 1 57 8 8 PRO HA H 4.540 0.020 1 58 8 8 PRO HB2 H 2.006 0.020 2 59 8 8 PRO HB3 H 2.386 0.020 2 60 8 8 PRO HG2 H 1.691 0.020 2 61 8 8 PRO HG3 H 1.740 0.020 2 62 8 8 PRO HD2 H 2.849 0.020 2 63 8 8 PRO HD3 H 3.641 0.020 2 64 8 8 PRO CA C 62.738 0.400 1 65 8 8 PRO CB C 32.451 0.400 1 66 8 8 PRO CG C 28.353 0.400 1 67 8 8 PRO CD C 50.789 0.400 1 68 9 9 ALA H H 8.482 0.020 1 69 9 9 ALA HA H 4.111 0.020 1 70 9 9 ALA HB H 1.385 0.020 1 71 9 9 ALA CA C 54.869 0.400 1 72 9 9 ALA CB C 19.005 0.400 1 73 9 9 ALA N N 122.450 0.400 1 74 10 10 GLY H H 8.715 0.020 1 75 10 10 GLY HA2 H 3.534 0.020 2 76 10 10 GLY HA3 H 4.191 0.020 2 77 10 10 GLY CA C 45.415 0.400 1 78 10 10 GLY N N 110.710 0.400 1 79 11 11 TRP H H 7.608 0.020 1 80 11 11 TRP HA H 4.861 0.020 1 81 11 11 TRP HB2 H 2.989 0.020 2 82 11 11 TRP HB3 H 3.227 0.020 2 83 11 11 TRP HD1 H 7.014 0.020 1 84 11 11 TRP HE3 H 6.996 0.020 1 85 11 11 TRP HZ2 H 7.288 0.020 1 86 11 11 TRP HZ3 H 6.953 0.020 1 87 11 11 TRP HH2 H 7.991 0.020 1 88 11 11 TRP CA C 57.880 0.400 1 89 11 11 TRP CB C 32.798 0.400 1 90 11 11 TRP CD1 C 127.132 0.400 1 91 11 11 TRP CE3 C 124.188 0.400 1 92 11 11 TRP CZ2 C 114.251 0.400 1 93 11 11 TRP CZ3 C 122.082 0.400 1 94 11 11 TRP CH2 C 121.593 0.400 1 95 11 11 TRP N N 117.455 0.400 1 96 12 12 GLU H H 9.513 0.020 1 97 12 12 GLU HA H 4.795 0.020 1 98 12 12 GLU HB2 H 2.020 0.020 2 99 12 12 GLU HB3 H 2.144 0.020 2 100 12 12 GLU CA C 54.428 0.400 1 101 12 12 GLU CB C 33.648 0.400 1 102 12 12 GLU N N 119.257 0.400 1 103 13 13 VAL H H 8.689 0.020 1 104 13 13 VAL HA H 4.473 0.020 1 105 13 13 VAL HB H 1.914 0.020 1 106 13 13 VAL HG1 H 0.693 0.020 2 107 13 13 VAL HG2 H 0.974 0.020 2 108 13 13 VAL CA C 62.257 0.400 1 109 13 13 VAL CG1 C 21.931 0.400 1 110 13 13 VAL CG2 C 23.097 0.400 1 111 13 13 VAL N N 121.032 0.400 1 112 14 14 ARG H H 8.607 0.020 1 113 14 14 ARG HA H 4.500 0.020 1 114 14 14 ARG HB2 H 0.010 0.020 2 115 14 14 ARG HB3 H 1.312 0.020 2 116 14 14 ARG HG2 H 1.148 0.020 2 117 14 14 ARG HG3 H 1.317 0.020 2 118 14 14 ARG HD2 H 2.654 0.020 2 119 14 14 ARG HD3 H 2.932 0.020 2 120 14 14 ARG CA C 54.260 0.400 1 121 14 14 ARG CB C 34.742 0.400 1 122 14 14 ARG CG C 28.533 0.400 1 123 14 14 ARG CD C 43.784 0.400 1 124 14 14 ARG N N 127.340 0.400 1 125 15 15 HIS H H 8.623 0.020 1 126 15 15 HIS HA H 4.870 0.020 1 127 15 15 HIS HB2 H 3.024 0.020 2 128 15 15 HIS HB3 H 3.131 0.020 2 129 15 15 HIS HD2 H 7.226 0.020 1 130 15 15 HIS HE1 H 8.470 0.020 1 131 15 15 HIS CA C 55.873 0.400 1 132 15 15 HIS CD2 C 119.851 0.400 1 133 15 15 HIS CE1 C 135.990 0.400 1 134 15 15 HIS N N 116.340 0.400 1 135 16 16 SER H H 9.014 0.020 1 136 16 16 SER HA H 4.739 0.020 1 137 16 16 SER HB2 H 4.159 0.020 1 138 16 16 SER HB3 H 4.159 0.020 1 139 16 16 SER CA C 57.666 0.400 1 140 16 16 SER CB C 64.930 0.400 1 141 16 16 SER N N 120.581 0.400 1 142 17 17 ASN H H 9.098 0.020 1 143 17 17 ASN HA H 4.725 0.020 1 144 17 17 ASN HB2 H 2.920 0.020 1 145 17 17 ASN HB3 H 2.920 0.020 1 146 17 17 ASN CA C 55.370 0.400 1 147 17 17 ASN CB C 38.788 0.400 1 148 17 17 ASN N N 125.328 0.400 1 149 18 18 SER H H 8.487 0.020 1 150 18 18 SER HA H 4.376 0.020 1 151 18 18 SER HB2 H 3.882 0.020 1 152 18 18 SER HB3 H 3.882 0.020 1 153 18 18 SER CA C 60.120 0.400 1 154 18 18 SER CB C 63.360 0.400 1 155 18 18 SER N N 114.650 0.400 1 156 19 19 LYS H H 7.957 0.020 1 157 19 19 LYS HA H 4.272 0.020 1 158 19 19 LYS HB2 H 1.654 0.020 2 159 19 19 LYS HB3 H 1.817 0.020 2 160 19 19 LYS HG2 H 1.325 0.020 2 161 19 19 LYS HE2 H 1.598 0.020 2 162 19 19 LYS HE3 H 1.784 0.020 2 163 19 19 LYS CB C 33.279 0.400 1 164 19 19 LYS CE C 42.178 0.400 1 165 19 19 LYS N N 118.980 0.400 1 166 20 20 ASN H H 8.040 0.020 1 167 20 20 ASN HA H 4.587 0.020 1 168 20 20 ASN HB2 H 2.642 0.020 2 169 20 20 ASN HB3 H 3.248 0.020 2 170 20 20 ASN CA C 54.057 0.400 1 171 20 20 ASN CB C 38.156 0.400 1 172 20 20 ASN N N 117.020 0.400 1 173 21 21 LEU H H 7.500 0.020 1 174 21 21 LEU HA H 4.928 0.020 1 175 21 21 LEU HB2 H 1.656 0.020 2 176 21 21 LEU HB3 H 1.789 0.020 2 177 21 21 LEU HG H 1.712 0.020 1 178 21 21 LEU HD1 H 0.779 0.020 2 179 21 21 LEU HD2 H 1.003 0.020 2 180 21 21 LEU CA C 53.049 0.400 1 181 21 21 LEU CB C 46.413 0.400 1 182 21 21 LEU CD1 C 26.056 0.400 1 183 21 21 LEU N N 119.126 0.400 1 184 22 22 PRO HA H 5.175 0.020 1 185 22 22 PRO HB2 H 1.524 0.020 2 186 22 22 PRO HB3 H 1.967 0.020 2 187 22 22 PRO HG2 H 2.032 0.020 2 188 22 22 PRO HG3 H 2.121 0.020 2 189 22 22 PRO HD2 H 3.837 0.020 2 190 22 22 PRO HD3 H 3.931 0.020 2 191 22 22 PRO CA C 62.688 0.400 1 192 22 22 PRO CB C 33.365 0.400 1 193 22 22 PRO CD C 51.212 0.400 1 194 23 23 TYR H H 8.401 0.020 1 195 23 23 TYR HA H 4.271 0.020 1 196 23 23 TYR HB2 H 2.317 0.020 1 197 23 23 TYR HB3 H 2.317 0.020 1 198 23 23 TYR HD1 H 6.650 0.020 1 199 23 23 TYR HD2 H 6.650 0.020 1 200 23 23 TYR HE1 H 6.268 0.020 1 201 23 23 TYR HE2 H 6.268 0.020 1 202 23 23 TYR CB C 39.418 0.400 1 203 23 23 TYR CD1 C 133.823 0.400 1 204 23 23 TYR CE1 C 117.023 0.400 1 205 23 23 TYR N N 115.563 0.400 1 206 24 24 TYR H H 8.763 0.020 1 207 24 24 TYR HA H 5.283 0.020 1 208 24 24 TYR HB2 H 2.664 0.020 2 209 24 24 TYR HB3 H 2.888 0.020 2 210 24 24 TYR HD1 H 6.726 0.020 1 211 24 24 TYR HD2 H 6.726 0.020 1 212 24 24 TYR HE1 H 6.667 0.020 1 213 24 24 TYR HE2 H 6.667 0.020 1 214 24 24 TYR CA C 57.103 0.400 1 215 24 24 TYR CD1 C 133.517 0.400 1 216 24 24 TYR CE1 C 117.227 0.400 1 217 24 24 TYR N N 118.388 0.400 1 218 25 25 PHE H H 9.507 0.020 1 219 25 25 PHE HA H 5.844 0.020 1 220 25 25 PHE HB2 H 2.436 0.020 2 221 25 25 PHE HB3 H 2.827 0.020 2 222 25 25 PHE HD1 H 7.116 0.020 1 223 25 25 PHE HD2 H 7.116 0.020 1 224 25 25 PHE HE1 H 6.766 0.020 1 225 25 25 PHE HE2 H 6.766 0.020 1 226 25 25 PHE HZ H 8.555 0.020 1 227 25 25 PHE CA C 56.405 0.400 1 228 25 25 PHE CB C 45.960 0.400 1 229 25 25 PHE CD1 C 131.366 0.400 1 230 25 25 PHE CE1 C 117.895 0.400 1 231 25 25 PHE CZ C 135.707 0.400 1 232 25 25 PHE N N 124.942 0.400 1 233 26 26 ASN H H 7.519 0.020 1 234 26 26 ASN HA H 4.746 0.020 1 235 26 26 ASN HB2 H 2.111 0.020 2 236 26 26 ASN HB3 H 2.324 0.020 2 237 26 26 ASN CA C 48.571 0.400 1 238 26 26 ASN CB C 39.183 0.400 1 239 26 26 ASN N N 127.659 0.400 1 240 27 27 PRO HA H 3.745 0.020 1 241 27 27 PRO HB2 H 1.868 0.020 2 242 27 27 PRO HB3 H 2.288 0.020 2 243 27 27 PRO HG2 H 1.844 0.020 2 244 27 27 PRO HG3 H 1.958 0.020 2 245 27 27 PRO HD2 H 3.426 0.020 2 246 27 27 PRO HD3 H 3.880 0.020 2 247 27 27 PRO CA C 64.854 0.400 1 248 27 27 PRO CB C 32.825 0.400 1 249 27 27 PRO CD C 51.176 0.400 1 250 28 28 ALA H H 7.872 0.020 1 251 28 28 ALA HA H 4.089 0.020 1 252 28 28 ALA HB H 1.342 0.020 1 253 28 28 ALA CA C 55.136 0.400 1 254 28 28 ALA N N 118.815 0.400 1 255 29 29 THR H H 7.164 0.020 1 256 29 29 THR HA H 4.279 0.020 1 257 29 29 THR HB H 4.224 0.020 1 258 29 29 THR HG2 H 0.997 0.020 1 259 29 29 THR CB C 70.326 0.400 1 260 29 29 THR N N 106.145 0.400 1 261 30 30 ARG H H 8.274 0.020 1 262 30 30 ARG HA H 3.320 0.020 1 263 30 30 ARG HB2 H 2.121 0.020 1 264 30 30 ARG HB3 H 2.121 0.020 1 265 30 30 ARG HG2 H 1.540 0.020 1 266 30 30 ARG HG3 H 1.540 0.020 1 267 30 30 ARG CA C 58.285 0.400 1 268 30 30 ARG CB C 26.890 0.400 1 269 30 30 ARG CG C 28.597 0.400 1 270 30 30 ARG N N 117.407 0.400 1 271 31 31 GLU H H 7.235 0.020 1 272 31 31 GLU HA H 4.311 0.020 1 273 31 31 GLU HB2 H 1.743 0.020 2 274 31 31 GLU HB3 H 1.840 0.020 2 275 31 31 GLU HG2 H 2.259 0.020 2 276 31 31 GLU HG3 H 2.457 0.020 2 277 31 31 GLU CA C 57.170 0.400 1 278 31 31 GLU CB C 31.860 0.400 1 279 31 31 GLU CG C 36.731 0.400 1 280 31 31 GLU N N 120.195 0.400 1 281 32 32 SER H H 8.539 0.020 1 282 32 32 SER HA H 5.851 0.020 1 283 32 32 SER HB2 H 3.659 0.020 1 284 32 32 SER HB3 H 3.659 0.020 1 285 32 32 SER CB C 66.212 0.400 1 286 32 32 SER N N 118.014 0.400 1 287 33 33 ARG H H 9.671 0.020 1 288 33 33 ARG HA H 4.809 0.020 1 289 33 33 ARG HB2 H 1.784 0.020 2 290 33 33 ARG HB3 H 2.466 0.020 2 291 33 33 ARG HG2 H 1.704 0.020 2 292 33 33 ARG HG3 H 1.819 0.020 2 293 33 33 ARG HD2 H 2.595 0.020 2 294 33 33 ARG HD3 H 3.241 0.020 2 295 33 33 ARG CA C 55.070 0.400 1 296 33 33 ARG CB C 36.918 0.400 1 297 33 33 ARG CG C 27.724 0.400 1 298 33 33 ARG CD C 45.328 0.400 1 299 33 33 ARG N N 122.211 0.400 1 300 34 34 TRP H H 8.928 0.020 1 301 34 34 TRP HA H 4.929 0.020 1 302 34 34 TRP HB2 H 3.131 0.020 2 303 34 34 TRP HB3 H 3.690 0.020 2 304 34 34 TRP HD1 H 7.379 0.020 1 305 34 34 TRP HE3 H 6.862 0.020 1 306 34 34 TRP HZ2 H 7.488 0.020 1 307 34 34 TRP HZ3 H 6.867 0.020 1 308 34 34 TRP HH2 H 7.382 0.020 1 309 34 34 TRP CA C 58.666 0.400 1 310 34 34 TRP CD1 C 127.714 0.400 1 311 34 34 TRP CE3 C 124.729 0.400 1 312 34 34 TRP CZ2 C 114.873 0.400 1 313 34 34 TRP CZ3 C 122.048 0.400 1 314 34 34 TRP CH2 C 119.697 0.400 1 315 34 34 TRP N N 119.813 0.400 1 316 35 35 GLU H H 7.652 0.020 1 317 35 35 GLU HA H 5.061 0.020 1 318 35 35 GLU HB2 H 1.816 0.020 2 319 35 35 GLU HB3 H 2.078 0.020 2 320 35 35 GLU CA C 53.038 0.400 1 321 35 35 GLU CB C 29.941 0.400 1 322 35 35 GLU N N 117.362 0.400 1 323 37 37 PRO HA H 3.890 0.020 1 324 37 37 PRO HB2 H 0.905 0.020 2 325 37 37 PRO HB3 H 1.222 0.020 2 326 37 37 PRO HG2 H -0.268 0.020 2 327 37 37 PRO HG3 H 0.430 0.020 2 328 37 37 PRO HD2 H 2.229 0.020 2 329 37 37 PRO HD3 H 2.665 0.020 2 330 37 37 PRO CA C 61.855 0.400 1 331 37 37 PRO CB C 32.736 0.400 1 332 37 37 PRO CG C 26.405 0.400 1 333 37 37 PRO CD C 49.969 0.400 1 334 38 38 ALA H H 8.559 0.020 1 335 38 38 ALA HA H 3.964 0.020 1 336 38 38 ALA HB H 1.272 0.020 1 337 38 38 ALA CA C 54.060 0.400 1 338 38 38 ALA CB C 18.867 0.400 1 339 38 38 ALA N N 124.498 0.400 1 340 39 39 ASP H H 8.763 0.020 1 341 39 39 ASP HA H 4.280 0.020 1 342 39 39 ASP HB2 H 2.972 0.020 1 343 39 39 ASP HB3 H 2.972 0.020 1 344 39 39 ASP CA C 54.975 0.400 1 345 39 39 ASP CB C 37.499 0.400 1 346 39 39 ASP N N 112.519 0.400 1 347 40 40 THR H H 7.368 0.020 1 348 40 40 THR HA H 3.974 0.020 1 349 40 40 THR HB H 3.632 0.020 1 350 40 40 THR HG2 H 0.781 0.020 1 351 40 40 THR CA C 65.074 0.400 1 352 40 40 THR CB C 70.228 0.400 1 353 40 40 THR CG2 C 23.489 0.400 1 354 40 40 THR N N 117.334 0.400 1 355 41 41 ASP H H 8.775 0.020 1 356 41 41 ASP HA H 4.680 0.020 1 357 41 41 ASP HB2 H 2.777 0.020 2 358 41 41 ASP HB3 H 3.045 0.020 2 359 41 41 ASP CA C 53.106 0.400 1 360 41 41 ASP CB C 38.956 0.400 1 361 41 41 ASP N N 125.893 0.400 1 362 42 42 MET H H 8.573 0.020 1 363 42 42 MET HA H 4.237 0.020 1 364 42 42 MET HB2 H 2.040 0.020 1 365 42 42 MET HB3 H 2.040 0.020 1 366 42 42 MET HG2 H 2.529 0.020 2 367 42 42 MET HG3 H 2.739 0.020 2 368 42 42 MET CB C 31.164 0.400 1 369 42 42 MET N N 125.770 0.400 1 370 43 43 GLU H H 8.433 0.020 1 371 43 43 GLU HA H 4.146 0.020 1 372 43 43 GLU HB2 H 2.112 0.020 2 373 43 43 GLU HB3 H 2.167 0.020 2 374 43 43 GLU HG2 H 2.473 0.020 1 375 43 43 GLU HG3 H 2.473 0.020 1 376 43 43 GLU CA C 59.786 0.400 1 377 43 43 GLU CG C 34.358 0.400 1 378 43 43 GLU N N 120.298 0.400 1 379 44 44 THR H H 7.428 0.020 1 380 44 44 THR HA H 3.882 0.020 1 381 44 44 THR HB H 3.841 0.020 1 382 44 44 THR HG2 H 1.005 0.020 1 383 44 44 THR CA C 67.038 0.400 1 384 44 44 THR CB C 68.752 0.400 1 385 44 44 THR N N 118.140 0.400 1 386 45 45 LEU H H 8.359 0.020 1 387 45 45 LEU HA H 4.665 0.020 1 388 45 45 LEU HB2 H 1.592 0.020 2 389 45 45 LEU HB3 H 1.776 0.020 2 390 45 45 LEU HG H 1.718 0.020 1 391 45 45 LEU HD1 H 0.790 0.020 2 392 45 45 LEU HD2 H 1.139 0.020 2 393 45 45 LEU CA C 58.897 0.400 1 394 45 45 LEU CB C 41.982 0.400 1 395 45 45 LEU CG C 27.909 0.400 1 396 45 45 LEU CD1 C 23.727 0.400 1 397 45 45 LEU CD2 C 23.788 0.400 1 398 45 45 LEU N N 125.262 0.400 1 399 46 46 LYS H H 8.312 0.020 1 400 46 46 LYS HA H 3.976 0.020 1 401 46 46 LYS HB2 H 1.925 0.020 2 402 46 46 LYS HB3 H 2.080 0.020 2 403 46 46 LYS HG2 H 1.426 0.020 2 404 46 46 LYS HG3 H 1.602 0.020 2 405 46 46 LYS HD2 H 1.597 0.020 2 406 46 46 LYS HD3 H 1.695 0.020 2 407 46 46 LYS HE2 H 2.772 0.020 2 408 46 46 LYS HE3 H 2.947 0.020 2 409 46 46 LYS CA C 60.661 0.400 1 410 46 46 LYS CB C 33.508 0.400 1 411 46 46 LYS CG C 26.026 0.400 1 412 46 46 LYS CD C 30.111 0.400 1 413 46 46 LYS CE C 42.516 0.400 1 414 46 46 LYS N N 119.008 0.400 1 415 47 47 MET H H 7.505 0.020 1 416 47 47 MET HA H 4.312 0.020 1 417 47 47 MET HB2 H 2.265 0.020 1 418 47 47 MET HB3 H 2.265 0.020 1 419 47 47 MET HG2 H 2.649 0.020 2 420 47 47 MET HG3 H 2.781 0.020 2 421 47 47 MET CA C 58.741 0.400 1 422 47 47 MET CG C 32.651 0.400 1 423 47 47 MET N N 118.060 0.400 1 424 48 48 TYR H H 8.658 0.020 1 425 48 48 TYR HA H 4.217 0.020 1 426 48 48 TYR HB2 H 3.372 0.020 2 427 48 48 TYR HB3 H 3.464 0.020 2 428 48 48 TYR HD1 H 7.014 0.020 1 429 48 48 TYR HD2 H 7.014 0.020 1 430 48 48 TYR HE1 H 6.630 0.020 1 431 48 48 TYR HE2 H 6.630 0.020 1 432 48 48 TYR CA C 62.487 0.400 1 433 48 48 TYR CB C 39.019 0.400 1 434 48 48 TYR CD1 C 133.258 0.400 1 435 48 48 TYR CE1 C 118.601 0.400 1 436 48 48 TYR N N 123.686 0.400 1 437 49 49 MET H H 9.170 0.020 1 438 49 49 MET HA H 4.353 0.020 1 439 49 49 MET HB2 H 2.204 0.020 1 440 49 49 MET HB3 H 2.204 0.020 1 441 49 49 MET HG2 H 2.941 0.020 1 442 49 49 MET HG3 H 2.941 0.020 1 443 49 49 MET CA C 56.963 0.400 1 444 49 49 MET CB C 31.664 0.400 1 445 49 49 MET CG C 33.523 0.400 1 446 49 49 MET N N 117.211 0.400 1 447 50 50 ALA H H 7.633 0.020 1 448 50 50 ALA HA H 4.271 0.020 1 449 50 50 ALA HB H 1.570 0.020 1 450 50 50 ALA CA C 55.103 0.400 1 451 50 50 ALA CB C 19.174 0.400 1 452 50 50 ALA N N 121.006 0.400 1 453 51 51 THR H H 7.434 0.020 1 454 51 51 THR HA H 4.223 0.020 1 455 51 51 THR HB H 4.292 0.020 1 456 51 51 THR HG2 H 0.975 0.020 1 457 51 51 THR CA C 62.451 0.400 1 458 51 51 THR CB C 62.538 0.400 1 459 51 51 THR CG2 C 21.767 0.400 1 460 51 51 THR N N 107.770 0.400 1 461 52 52 TYR H H 7.584 0.020 1 462 52 52 TYR HA H 4.215 0.020 1 463 52 52 TYR HB2 H 2.565 0.020 2 464 52 52 TYR HB3 H 2.833 0.020 2 465 52 52 TYR HD1 H 6.913 0.020 1 466 52 52 TYR HD2 H 6.913 0.020 1 467 52 52 TYR HE1 H 6.583 0.020 1 468 52 52 TYR HE2 H 6.583 0.020 1 469 52 52 TYR CA C 59.445 0.400 1 470 52 52 TYR CB C 39.593 0.400 1 471 52 52 TYR CD1 C 133.275 0.400 1 472 52 52 TYR CE1 C 117.625 0.400 1 473 52 52 TYR N N 123.408 0.400 1 474 53 53 HIS H H 7.600 0.020 1 475 53 53 HIS HA H 4.290 0.020 1 476 53 53 HIS HB2 H 3.016 0.020 2 477 53 53 HIS HB3 H 3.193 0.020 2 478 53 53 HIS HD1 H 7.633 0.020 1 479 53 53 HIS HD2 H 7.105 0.020 1 480 53 53 HIS HE1 H 8.515 0.020 1 481 53 53 HIS CA C 56.995 0.400 1 482 53 53 HIS CB C 30.457 0.400 1 483 53 53 HIS CD2 C 119.490 0.400 1 484 53 53 HIS CE1 C 135.637 0.400 1 485 53 53 HIS N N 125.608 0.400 1 486 53 53 HIS ND1 N 119.824 0.400 1 stop_ save_