data_19259 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pin1 WW domain phospho-mimic S16E ; _BMRB_accession_number 19259 _BMRB_flat_file_name bmr19259.str _Entry_type original _Submission_date 2013-05-22 _Accession_date 2013-05-22 _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 Luh Laura M. . 2 Kirchner Donata K. . 3 Loehr Frank . . 4 Haensel Robert . . 5 Doetsch Volker . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 253 "13C chemical shifts" 182 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-07 original author . stop_ _Original_release_date 2014-04-07 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular crowding drives active Pin1 into nonspecific complexes with endogenous proteins prior to substrate recognition' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23968199 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Luh Laura M. . 2 Hansel Robert . . 3 Lohr Frank . . 4 Kirchner Donata K. . 5 Krauskopf Katharina . . 6 Pitzius Susanne . . 7 Schafer Birgit . . 8 Tufar Peter . . 9 Corbeski Ivan . . 10 Guntert Peter . . 11 Dotsch Volker . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 135 _Journal_issue 37 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 13796 _Page_last 13803 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Pin1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Pin1 $Pin1 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_Pin1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pin1 _Molecular_mass 5085.650 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GLEHMADEEKLPPGWEKRME RSSGRVYYFNHITNASQWER PSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 GLU 4 HIS 5 MET 6 ALA 7 ASP 8 GLU 9 GLU 10 LYS 11 LEU 12 PRO 13 PRO 14 GLY 15 TRP 16 GLU 17 LYS 18 ARG 19 MET 20 GLU 21 ARG 22 SER 23 SER 24 GLY 25 ARG 26 VAL 27 TYR 28 TYR 29 PHE 30 ASN 31 HIS 32 ILE 33 THR 34 ASN 35 ALA 36 SER 37 GLN 38 TRP 39 GLU 40 ARG 41 PRO 42 SER 43 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 16070 Pin1_WW 79.07 36 97.06 97.06 3.03e-15 BMRB 16088 Pin1_WW 79.07 36 97.06 97.06 3.03e-15 BMRB 17545 "first domain of human PIN1" 79.07 36 97.06 97.06 2.61e-15 BMRB 19258 entity 100.00 43 97.67 97.67 2.94e-22 BMRB 25569 Pin1 76.74 33 96.97 96.97 1.55e-14 PDB 1I6C "Solution Structure Of Pin1 Ww Domain" 79.07 39 97.06 97.06 2.24e-15 PDB 1I8G "Solution Structure Of Pin1 Ww Domain Complexed With Cdc25 Phosphothreonine Peptide" 79.07 39 97.06 97.06 2.24e-15 PDB 1I8H "Solution Structure Of Pin1 Ww Domain Complexed With Human Tau Phosphothreonine Peptide" 79.07 39 97.06 97.06 2.24e-15 PDB 1NMV "Solution Structure Of Human Pin1" 90.70 163 97.44 97.44 6.48e-19 PDB 1PIN "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" 90.70 163 97.44 97.44 6.48e-19 PDB 2KCF "The Nmr Solution Structure Of The Isolated Apo Pin1 Ww Domain" 79.07 36 97.06 97.06 3.03e-15 PDB 2LB3 "Structure Of The Ww Domain Of Pin1 In Complex With A Human Phosphorylated Smad3 Derived Peptide" 79.07 36 97.06 97.06 2.61e-15 PDB 2M8I "Structure Of Pin1 Ww Domain" 100.00 43 97.67 97.67 2.94e-22 PDB 2M8J "Structure Of Pin1 Ww Domain Phospho-mimic S16e" 100.00 43 100.00 100.00 7.19e-23 PDB 2ZQS "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 6.08e-19 PDB 2ZQT "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 6.69e-19 PDB 2ZR5 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 6.83e-19 PDB 4GWT "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Dl-malic Acid" 79.07 36 97.06 97.06 3.03e-15 PDB 4GWV "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Tri-ammonium Citrate" 79.07 36 97.06 97.06 3.03e-15 DBJ BAA87037 "PIN1 [Mus sp.]" 86.05 165 97.30 97.30 2.11e-17 DBJ BAA87038 "PIN1 [Mus sp.]" 86.05 165 97.30 97.30 2.11e-17 DBJ BAB22270 "unnamed protein product [Mus musculus]" 86.05 165 97.30 97.30 2.11e-17 DBJ BAB22743 "unnamed protein product [Mus musculus]" 86.05 165 97.30 97.30 2.11e-17 DBJ BAC35631 "unnamed protein product [Mus musculus]" 86.05 165 97.30 97.30 2.11e-17 EMBL CAG28582 "UBL5 [Homo sapiens]" 90.70 163 97.44 97.44 6.48e-19 GB AAC50492 "Pin1 [Homo sapiens]" 90.70 163 97.44 97.44 6.48e-19 GB AAH02899 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" 90.70 163 97.44 97.44 6.48e-19 GB AAH38254 "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" 86.05 165 97.30 97.30 2.11e-17 GB AAI12584 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" 90.70 163 97.44 97.44 6.48e-19 GB AAV38138 "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Homo sapiens]" 90.70 163 97.44 97.44 6.48e-19 PRF 2209428A "peptidyl-Pro isomerase" 90.70 163 97.44 97.44 6.48e-19 REF NP_001029804 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 90.70 163 97.44 97.44 6.48e-19 REF NP_001231300 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" 90.70 163 97.44 97.44 6.90e-19 REF NP_006212 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" 90.70 163 97.44 97.44 6.48e-19 REF NP_075860 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Mus musculus]" 86.05 165 97.30 97.30 2.11e-17 REF XP_001099116 "PREDICTED: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca mulatta]" 90.70 145 97.44 97.44 8.76e-19 SP Q13526 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 90.70 163 97.44 97.44 6.48e-19 SP Q5BIN5 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 90.70 163 97.44 97.44 6.48e-19 SP Q9QUR7 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 86.05 165 97.30 97.30 2.11e-17 TPG DAA28013 "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 90.70 163 97.44 97.44 6.48e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pin1 Human 9606 eukaryota metazoa Homo sapiens 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 $Pin1 'recombinant technology' . Escherichia coli . pET29b 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 $Pin1 . mM 'natural abundance' HEPES 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_H(CCO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _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_HCACO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 0.05 . M pH 7.5 . pH pressure 1 . atm temperature 291 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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 '3D H(CCO)NH' '3D C(CO)NH' '3D HNCACB' '3D HCACO' '3D HBHA(CO)NH' '2D 1H-15N HSQC' 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 Pin1 _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 2 2 LEU HA H 4.363 0.008 . 2 2 2 LEU HB2 H 1.619 0.006 . 3 2 2 LEU HB3 H 1.619 0.006 . 4 2 2 LEU HG H 1.679 0.016 . 5 2 2 LEU HD1 H 0.947 0.007 . 6 2 2 LEU HD2 H 0.907 0.007 . 7 2 2 LEU C C 177.746 0.000 . 8 2 2 LEU CA C 55.603 0.014 . 9 2 2 LEU CB C 42.291 0.016 . 10 2 2 LEU CG C 27.119 0.083 . 11 2 2 LEU CD1 C 24.959 0.012 . 12 2 2 LEU CD2 C 23.496 0.009 . 13 3 3 GLU H H 8.898 0.002 . 14 3 3 GLU HA H 4.246 0.007 . 15 3 3 GLU HB2 H 2.000 0.002 . 16 3 3 GLU HB3 H 1.932 0.009 . 17 3 3 GLU HG2 H 2.252 0.002 . 18 3 3 GLU HG3 H 2.140 0.006 . 19 3 3 GLU C C 176.318 0.010 . 20 3 3 GLU CA C 57.142 0.046 . 21 3 3 GLU CB C 29.710 0.040 . 22 3 3 GLU CG C 36.014 0.017 . 23 3 3 GLU N N 121.500 0.009 . 24 4 4 HIS H H 8.307 0.001 . 25 4 4 HIS HA H 4.632 0.008 . 26 4 4 HIS HB2 H 3.133 0.011 . 27 4 4 HIS HB3 H 3.133 0.011 . 28 4 4 HIS HD2 H 7.033 0.000 . 29 4 4 HIS HE1 H 7.833 0.000 . 30 4 4 HIS C C 175.449 0.009 . 31 4 4 HIS CA C 56.614 0.051 . 32 4 4 HIS CB C 30.860 0.014 . 33 4 4 HIS CG C 119.779 0.000 . 34 4 4 HIS CE1 C 138.678 0.000 . 35 4 4 HIS N N 120.262 0.009 . 36 5 5 MET H H 8.241 0.004 . 37 5 5 MET HA H 4.473 0.009 . 38 5 5 MET HB2 H 2.087 0.011 . 39 5 5 MET HB3 H 1.988 0.011 . 40 5 5 MET HG2 H 2.559 0.006 . 41 5 5 MET HG3 H 2.470 0.007 . 42 5 5 MET C C 175.854 0.009 . 43 5 5 MET CA C 55.366 0.066 . 44 5 5 MET CB C 32.921 0.034 . 45 5 5 MET CG C 31.978 0.026 . 46 5 5 MET N N 122.219 0.014 . 47 6 6 ALA H H 8.388 0.003 . 48 6 6 ALA HA H 4.318 0.008 . 49 6 6 ALA HB H 1.427 0.007 . 50 6 6 ALA C C 177.612 0.005 . 51 6 6 ALA CA C 52.695 0.020 . 52 6 6 ALA CB C 19.305 0.007 . 53 6 6 ALA N N 125.321 0.006 . 54 7 7 ASP H H 8.389 0.002 . 55 7 7 ASP HA H 4.598 0.009 . 56 7 7 ASP HB2 H 2.738 0.008 . 57 7 7 ASP HB3 H 2.656 0.008 . 58 7 7 ASP C C 176.539 0.000 . 59 7 7 ASP CA C 54.582 0.022 . 60 7 7 ASP CB C 41.228 0.031 . 61 7 7 ASP N N 119.856 0.008 . 62 8 8 GLU H H 8.418 0.001 . 63 8 8 GLU HA H 4.283 0.006 . 64 8 8 GLU HB2 H 2.082 0.006 . 65 8 8 GLU HB3 H 2.005 0.004 . 66 8 8 GLU HG2 H 2.304 0.012 . 67 8 8 GLU HG3 H 2.304 0.012 . 68 8 8 GLU C C 176.568 0.008 . 69 8 8 GLU CA C 56.778 0.019 . 70 8 8 GLU CB C 30.375 0.036 . 71 8 8 GLU CG C 36.368 0.010 . 72 8 8 GLU N N 121.214 0.006 . 73 9 9 GLU H H 8.432 0.001 . 74 9 9 GLU HA H 4.263 0.005 . 75 9 9 GLU HB2 H 2.061 0.000 . 76 9 9 GLU HB3 H 1.982 0.000 . 77 9 9 GLU HG2 H 2.002 0.000 . 78 9 9 GLU HG3 H 2.002 0.000 . 79 9 9 GLU C C 176.229 0.000 . 80 9 9 GLU CA C 56.476 0.035 . 81 9 9 GLU CB C 30.398 0.041 . 82 9 9 GLU CG C 36.355 0.060 . 83 9 9 GLU N N 122.013 0.009 . 84 10 10 LYS H H 8.355 0.001 . 85 10 10 LYS HA H 4.322 0.014 . 86 10 10 LYS HB2 H 1.816 0.026 . 87 10 10 LYS HB3 H 1.816 0.026 . 88 10 10 LYS HG2 H 1.489 0.006 . 89 10 10 LYS HG3 H 1.489 0.006 . 90 10 10 LYS HD2 H 1.731 0.006 . 91 10 10 LYS HD3 H 1.731 0.006 . 92 10 10 LYS HE2 H 3.046 0.008 . 93 10 10 LYS HE3 H 3.046 0.008 . 94 10 10 LYS C C 176.291 0.013 . 95 10 10 LYS CA C 56.395 0.024 . 96 10 10 LYS CB C 32.633 0.012 . 97 10 10 LYS CG C 24.677 0.022 . 98 10 10 LYS CD C 29.167 0.043 . 99 10 10 LYS CE C 42.230 0.017 . 100 10 10 LYS N N 123.906 0.009 . 101 11 11 LEU H H 8.640 0.001 . 102 11 11 LEU HA H 4.702 0.004 . 103 11 11 LEU HB2 H 1.865 0.009 . 104 11 11 LEU HB3 H 1.448 0.004 . 105 11 11 LEU HG H 1.125 0.005 . 106 11 11 LEU HD1 H 0.837 0.006 . 107 11 11 LEU HD2 H 0.837 0.006 . 108 11 11 LEU C C 174.150 0.000 . 109 11 11 LEU CA C 52.658 0.016 . 110 11 11 LEU CB C 42.450 0.017 . 111 11 11 LEU CG C 26.571 0.026 . 112 11 11 LEU CD1 C 23.715 0.020 . 113 11 11 LEU CD2 C 23.715 0.020 . 114 11 11 LEU N N 125.459 0.005 . 115 12 12 PRO HA H 4.884 0.006 . 116 12 12 PRO HB2 H 2.642 0.001 . 117 12 12 PRO HB3 H 2.017 0.003 . 118 12 12 PRO HG2 H 1.810 0.011 . 119 12 12 PRO HG3 H 1.641 0.005 . 120 12 12 PRO HD2 H 3.724 0.006 . 121 12 12 PRO HD3 H 3.054 0.004 . 122 12 12 PRO CA C 61.546 0.000 . 123 12 12 PRO CB C 29.864 0.038 . 124 12 12 PRO CG C 27.457 0.007 . 125 12 12 PRO CD C 50.463 0.023 . 126 13 13 PRO HA H 4.388 0.007 . 127 13 13 PRO HB2 H 2.340 0.010 . 128 13 13 PRO HB3 H 1.884 0.007 . 129 13 13 PRO HG2 H 2.165 0.007 . 130 13 13 PRO HG3 H 2.047 0.008 . 131 13 13 PRO HD2 H 3.924 0.007 . 132 13 13 PRO HD3 H 3.672 0.000 . 133 13 13 PRO C C 177.111 0.000 . 134 13 13 PRO CA C 64.395 0.024 . 135 13 13 PRO CB C 32.017 0.033 . 136 13 13 PRO CG C 27.783 0.025 . 137 13 13 PRO CD C 50.551 0.031 . 138 14 14 GLY H H 8.807 0.002 . 139 14 14 GLY HA2 H 4.047 0.009 . 140 14 14 GLY HA3 H 3.356 0.007 . 141 14 14 GLY C C 172.870 0.010 . 142 14 14 GLY CA C 45.003 0.026 . 143 14 14 GLY N N 111.924 0.007 . 144 15 15 TRP H H 7.409 0.002 . 145 15 15 TRP HA H 5.326 0.008 . 146 15 15 TRP HB2 H 3.269 0.008 . 147 15 15 TRP HB3 H 2.987 0.007 . 148 15 15 TRP HD1 H 6.976 0.000 . 149 15 15 TRP HE1 H 10.606 0.002 . 150 15 15 TRP HE3 H 7.415 0.000 . 151 15 15 TRP HZ2 H 7.465 0.000 . 152 15 15 TRP HZ3 H 6.934 0.000 . 153 15 15 TRP HH2 H 7.016 0.000 . 154 15 15 TRP C C 176.588 0.009 . 155 15 15 TRP CA C 57.191 0.050 . 156 15 15 TRP CB C 32.599 0.011 . 157 15 15 TRP CD1 C 128.039 0.000 . 158 15 15 TRP CE3 C 120.430 0.000 . 159 15 15 TRP CZ2 C 114.902 0.000 . 160 15 15 TRP CZ3 C 122.810 0.000 . 161 15 15 TRP CH2 C 125.243 0.000 . 162 15 15 TRP N N 117.136 0.006 . 163 15 15 TRP NE1 N 129.789 0.025 . 164 16 16 GLU H H 9.858 0.002 . 165 16 16 GLU HA H 4.875 0.010 . 166 16 16 GLU HB2 H 2.256 0.008 . 167 16 16 GLU HB3 H 2.256 0.008 . 168 16 16 GLU HG2 H 2.527 0.006 . 169 16 16 GLU HG3 H 2.353 0.003 . 170 16 16 GLU C C 174.090 0.003 . 171 16 16 GLU CA C 54.801 0.028 . 172 16 16 GLU CB C 34.718 0.027 . 173 16 16 GLU CG C 36.539 0.014 . 174 16 16 GLU N N 120.872 0.003 . 175 17 17 LYS H H 8.980 0.002 . 176 17 17 LYS HA H 4.453 0.007 . 177 17 17 LYS HB2 H 1.784 0.008 . 178 17 17 LYS HB3 H 1.648 0.008 . 179 17 17 LYS HG2 H 1.104 0.003 . 180 17 17 LYS HG3 H 1.104 0.003 . 181 17 17 LYS HD2 H 1.739 0.003 . 182 17 17 LYS HD3 H 1.739 0.003 . 183 17 17 LYS HE2 H 2.973 0.005 . 184 17 17 LYS HE3 H 2.973 0.005 . 185 17 17 LYS C C 175.474 0.007 . 186 17 17 LYS CA C 56.241 0.031 . 187 17 17 LYS CB C 33.977 0.027 . 188 17 17 LYS CG C 25.259 0.028 . 189 17 17 LYS CD C 29.903 0.013 . 190 17 17 LYS CE C 42.060 0.037 . 191 17 17 LYS N N 125.521 0.002 . 192 18 18 ARG H H 8.829 0.001 . 193 18 18 ARG HA H 4.453 0.006 . 194 18 18 ARG HB2 H 1.322 0.007 . 195 18 18 ARG HB3 H 0.089 0.009 . 196 18 18 ARG HG2 H 1.430 0.005 . 197 18 18 ARG HG3 H 1.285 0.007 . 198 18 18 ARG HD2 H 2.909 0.013 . 199 18 18 ARG HD3 H 2.622 0.011 . 200 18 18 ARG C C 173.135 0.006 . 201 18 18 ARG CA C 54.612 0.026 . 202 18 18 ARG CB C 34.628 0.047 . 203 18 18 ARG CG C 28.166 0.022 . 204 18 18 ARG CD C 43.676 0.020 . 205 18 18 ARG N N 127.083 0.006 . 206 19 19 MET H H 8.131 0.003 . 207 19 19 MET HA H 5.027 0.009 . 208 19 19 MET HB2 H 1.836 0.008 . 209 19 19 MET HB3 H 1.836 0.008 . 210 19 19 MET HG2 H 2.313 0.005 . 211 19 19 MET HG3 H 2.234 0.004 . 212 19 19 MET C C 176.132 0.007 . 213 19 19 MET CA C 54.195 0.032 . 214 19 19 MET CB C 35.215 0.035 . 215 19 19 MET CG C 31.710 0.064 . 216 19 19 MET N N 117.317 0.006 . 217 20 20 GLU H H 9.531 0.001 . 218 20 20 GLU HA H 4.589 0.017 . 219 20 20 GLU HB2 H 2.627 0.006 . 220 20 20 GLU HB3 H 2.117 0.015 . 221 20 20 GLU HG2 H 2.489 0.009 . 222 20 20 GLU HG3 H 2.415 0.009 . 223 20 20 GLU C C 176.857 0.000 . 224 20 20 GLU CA C 56.589 0.052 . 225 20 20 GLU CB C 30.159 0.097 . 226 20 20 GLU CG C 37.836 0.037 . 227 20 20 GLU N N 129.506 0.006 . 228 21 21 ARG H H 8.991 0.007 . 229 21 21 ARG HA H 3.993 0.005 . 230 21 21 ARG HB2 H 1.945 0.002 . 231 21 21 ARG HB3 H 1.945 0.002 . 232 21 21 ARG HG2 H 1.788 0.000 . 233 21 21 ARG HG3 H 1.716 0.000 . 234 21 21 ARG HD2 H 3.265 0.004 . 235 21 21 ARG HD3 H 3.265 0.004 . 236 21 21 ARG CA C 59.608 0.008 . 237 21 21 ARG CB C 30.092 0.000 . 238 21 21 ARG CG C 27.313 0.036 . 239 21 21 ARG CD C 43.201 0.034 . 240 21 21 ARG N N 129.016 0.023 . 241 22 22 SER HA H 4.244 0.006 . 242 22 22 SER HB2 H 4.022 0.006 . 243 22 22 SER HB3 H 4.022 0.006 . 244 22 22 SER CA C 61.081 0.034 . 245 22 22 SER CB C 62.480 0.063 . 246 23 23 SER H H 7.884 0.008 . 247 23 23 SER HA H 4.628 0.007 . 248 23 23 SER HB2 H 3.975 0.008 . 249 23 23 SER HB3 H 3.881 0.006 . 250 23 23 SER C C 176.288 0.000 . 251 23 23 SER CA C 58.442 0.036 . 252 23 23 SER CB C 65.782 0.047 . 253 23 23 SER N N 114.105 0.014 . 254 24 24 GLY H H 8.434 0.001 . 255 24 24 GLY HA2 H 4.209 0.009 . 256 24 24 GLY HA3 H 3.908 0.007 . 257 24 24 GLY C C 173.669 0.012 . 258 24 24 GLY CA C 46.148 0.019 . 259 24 24 GLY N N 113.237 0.009 . 260 25 25 ARG H H 8.058 0.001 . 261 25 25 ARG HA H 4.405 0.010 . 262 25 25 ARG HB2 H 2.044 0.006 . 263 25 25 ARG HB3 H 1.834 0.010 . 264 25 25 ARG HG2 H 1.738 0.026 . 265 25 25 ARG HG3 H 1.738 0.026 . 266 25 25 ARG HD2 H 2.880 0.011 . 267 25 25 ARG HD3 H 2.667 0.009 . 268 25 25 ARG C C 175.948 0.006 . 269 25 25 ARG CA C 56.885 0.030 . 270 25 25 ARG CB C 32.720 0.027 . 271 25 25 ARG CG C 27.188 0.090 . 272 25 25 ARG CD C 43.693 0.042 . 273 25 25 ARG N N 120.269 0.005 . 274 26 26 VAL H H 8.508 0.002 . 275 26 26 VAL HA H 4.742 0.063 . 276 26 26 VAL HB H 2.001 0.008 . 277 26 26 VAL HG1 H 1.078 0.007 . 278 26 26 VAL HG2 H 0.822 0.006 . 279 26 26 VAL C C 175.406 0.009 . 280 26 26 VAL CA C 62.166 0.111 . 281 26 26 VAL CB C 33.116 0.057 . 282 26 26 VAL CG1 C 21.927 0.093 . 283 26 26 VAL CG2 C 21.833 0.086 . 284 26 26 VAL N N 124.651 0.004 . 285 27 27 TYR H H 8.664 0.001 . 286 27 27 TYR HA H 4.882 0.008 . 287 27 27 TYR HB2 H 2.863 0.006 . 288 27 27 TYR HB3 H 2.486 0.009 . 289 27 27 TYR HD1 H 6.881 0.000 . 290 27 27 TYR HD2 H 6.881 0.000 . 291 27 27 TYR HE1 H 6.409 0.000 . 292 27 27 TYR HE2 H 6.409 0.000 . 293 27 27 TYR C C 170.726 0.006 . 294 27 27 TYR CA C 55.455 0.058 . 295 27 27 TYR CB C 39.688 0.013 . 296 27 27 TYR CD2 C 134.104 0.000 . 297 27 27 TYR CE2 C 117.386 0.000 . 298 27 27 TYR N N 121.966 0.007 . 299 28 28 TYR H H 9.005 0.002 . 300 28 28 TYR HA H 5.271 0.009 . 301 28 28 TYR HB2 H 2.928 0.012 . 302 28 28 TYR HB3 H 2.679 0.011 . 303 28 28 TYR HD1 H 6.839 0.000 . 304 28 28 TYR HD2 H 6.839 0.000 . 305 28 28 TYR HE1 H 6.765 0.000 . 306 28 28 TYR HE2 H 6.765 0.000 . 307 28 28 TYR C C 174.230 0.007 . 308 28 28 TYR CA C 57.206 0.042 . 309 28 28 TYR CB C 41.348 0.005 . 310 28 28 TYR CD1 C 133.711 0.000 . 311 28 28 TYR CE1 C 117.208 0.000 . 312 28 28 TYR N N 116.945 0.007 . 313 29 29 PHE H H 9.452 0.002 . 314 29 29 PHE HA H 5.609 0.007 . 315 29 29 PHE HB2 H 2.897 0.008 . 316 29 29 PHE HB3 H 2.605 0.009 . 317 29 29 PHE HD1 H 6.900 0.000 . 318 29 29 PHE HD2 H 6.900 0.000 . 319 29 29 PHE HE1 H 6.994 0.000 . 320 29 29 PHE HE2 H 6.994 0.000 . 321 29 29 PHE HZ H 7.310 0.000 . 322 29 29 PHE C C 172.658 0.007 . 323 29 29 PHE CA C 56.012 0.024 . 324 29 29 PHE CB C 44.437 0.058 . 325 29 29 PHE CD2 C 131.624 0.000 . 326 29 29 PHE CE2 C 130.904 0.000 . 327 29 29 PHE CZ C 130.126 0.000 . 328 29 29 PHE N N 124.745 0.004 . 329 30 30 ASN H H 8.122 0.001 . 330 30 30 ASN HA H 4.446 0.008 . 331 30 30 ASN HB2 H 2.007 0.009 . 332 30 30 ASN HB3 H -0.624 0.009 . 333 30 30 ASN C C 174.664 0.006 . 334 30 30 ASN CA C 50.619 0.031 . 335 30 30 ASN CB C 38.173 0.058 . 336 30 30 ASN N N 128.963 0.008 . 337 31 31 HIS H H 8.207 0.001 . 338 31 31 HIS HA H 4.118 0.008 . 339 31 31 HIS HB2 H 3.258 0.009 . 340 31 31 HIS HB3 H 3.058 0.009 . 341 31 31 HIS HD2 H 6.971 0.000 . 342 31 31 HIS HE1 H 7.767 0.000 . 343 31 31 HIS C C 176.235 0.007 . 344 31 31 HIS CA C 57.859 0.031 . 345 31 31 HIS CB C 30.471 0.055 . 346 31 31 HIS CD2 C 121.301 0.000 . 347 31 31 HIS CE1 C 138.501 0.000 . 348 31 31 HIS N N 121.463 0.008 . 349 32 32 ILE H H 8.264 0.002 . 350 32 32 ILE HA H 3.861 0.007 . 351 32 32 ILE HB H 2.021 0.007 . 352 32 32 ILE HG12 H 1.330 0.008 . 353 32 32 ILE HG13 H 1.021 0.008 . 354 32 32 ILE HG2 H 0.795 0.009 . 355 32 32 ILE HD1 H 0.767 0.010 . 356 32 32 ILE C C 178.224 0.006 . 357 32 32 ILE CA C 63.411 0.023 . 358 32 32 ILE CB C 37.198 0.019 . 359 32 32 ILE CG1 C 27.992 0.021 . 360 32 32 ILE CG2 C 17.127 0.013 . 361 32 32 ILE CD1 C 12.141 0.017 . 362 32 32 ILE N N 121.544 0.008 . 363 33 33 THR H H 7.434 0.002 . 364 33 33 THR HA H 4.119 0.008 . 365 33 33 THR HB H 4.256 0.010 . 366 33 33 THR HG2 H 0.962 0.007 . 367 33 33 THR C C 176.113 0.008 . 368 33 33 THR CA C 61.307 0.033 . 369 33 33 THR CB C 70.083 0.012 . 370 33 33 THR CG2 C 21.227 0.015 . 371 33 33 THR N N 107.975 0.008 . 372 34 34 ASN H H 8.094 0.001 . 373 34 34 ASN HA H 4.122 0.007 . 374 34 34 ASN HB2 H 3.153 0.008 . 375 34 34 ASN HB3 H 2.923 0.007 . 376 34 34 ASN C C 173.358 0.005 . 377 34 34 ASN CA C 55.048 0.034 . 378 34 34 ASN CB C 37.600 0.028 . 379 34 34 ASN N N 118.294 0.006 . 380 35 35 ALA H H 7.132 0.001 . 381 35 35 ALA HA H 4.453 0.008 . 382 35 35 ALA HB H 1.257 0.009 . 383 35 35 ALA C C 175.421 0.008 . 384 35 35 ALA CA C 52.057 0.071 . 385 35 35 ALA CB C 20.874 0.106 . 386 35 35 ALA N N 121.778 0.007 . 387 36 36 SER H H 8.293 0.002 . 388 36 36 SER HA H 6.027 0.008 . 389 36 36 SER HB2 H 3.839 0.014 . 390 36 36 SER HB3 H 3.773 0.008 . 391 36 36 SER C C 174.068 0.005 . 392 36 36 SER CA C 56.932 0.034 . 393 36 36 SER CB C 66.691 0.149 . 394 36 36 SER N N 112.243 0.005 . 395 37 37 GLN H H 9.371 0.001 . 396 37 37 GLN HA H 4.862 0.011 . 397 37 37 GLN HB2 H 2.545 0.014 . 398 37 37 GLN HB3 H 2.239 0.010 . 399 37 37 GLN C C 174.646 0.003 . 400 37 37 GLN CA C 54.778 0.046 . 401 37 37 GLN CB C 32.052 0.098 . 402 37 37 GLN CG C 33.669 0.000 . 403 37 37 GLN N N 116.909 0.007 . 404 38 38 TRP H H 8.547 0.002 . 405 38 38 TRP HA H 4.985 0.008 . 406 38 38 TRP HB2 H 3.654 0.009 . 407 38 38 TRP HB3 H 3.197 0.009 . 408 38 38 TRP HD1 H 7.478 0.000 . 409 38 38 TRP HE1 H 10.109 0.002 . 410 38 38 TRP HE3 H 8.178 0.000 . 411 38 38 TRP HZ2 H 7.373 0.000 . 412 38 38 TRP HZ3 H 6.871 0.000 . 413 38 38 TRP HH2 H 7.062 0.000 . 414 38 38 TRP C C 177.071 0.008 . 415 38 38 TRP CA C 58.818 0.023 . 416 38 38 TRP CB C 30.624 0.044 . 417 38 38 TRP CD1 C 128.230 0.000 . 418 38 38 TRP CE3 C 121.797 0.000 . 419 38 38 TRP CZ2 C 114.589 0.000 . 420 38 38 TRP CZ3 C 122.453 0.000 . 421 38 38 TRP CH2 C 124.448 0.000 . 422 38 38 TRP N N 120.433 0.007 . 423 38 38 TRP NE1 N 128.503 0.025 . 424 39 39 GLU H H 8.065 0.002 . 425 39 39 GLU HA H 4.451 0.007 . 426 39 39 GLU HB2 H 1.898 0.001 . 427 39 39 GLU HB3 H 1.898 0.001 . 428 39 39 GLU HG2 H 2.364 0.000 . 429 39 39 GLU HG3 H 2.265 0.022 . 430 39 39 GLU C C 175.702 0.008 . 431 39 39 GLU CA C 55.792 0.025 . 432 39 39 GLU CB C 30.331 0.053 . 433 39 39 GLU CG C 36.447 0.003 . 434 39 39 GLU N N 117.074 0.006 . 435 40 40 ARG H H 8.549 0.001 . 436 40 40 ARG HA H 2.664 0.007 . 437 40 40 ARG HB2 H 1.415 0.007 . 438 40 40 ARG HB3 H 1.415 0.007 . 439 40 40 ARG HG2 H 1.237 0.007 . 440 40 40 ARG HG3 H 1.009 0.006 . 441 40 40 ARG HD2 H 3.055 0.007 . 442 40 40 ARG HD3 H 3.055 0.007 . 443 40 40 ARG C C 174.604 0.000 . 444 40 40 ARG CA C 54.215 0.018 . 445 40 40 ARG CB C 30.063 0.031 . 446 40 40 ARG CG C 26.867 0.034 . 447 40 40 ARG CD C 43.547 0.023 . 448 40 40 ARG N N 125.177 0.005 . 449 41 41 PRO HA H 3.931 0.007 . 450 41 41 PRO HB2 H 0.862 0.007 . 451 41 41 PRO HB3 H 0.686 0.007 . 452 41 41 PRO HG2 H 0.585 0.006 . 453 41 41 PRO HG3 H -0.067 0.008 . 454 41 41 PRO HD2 H 2.434 0.007 . 455 41 41 PRO HD3 H 2.314 0.007 . 456 41 41 PRO C C 175.431 0.000 . 457 41 41 PRO CA C 61.969 0.054 . 458 41 41 PRO CB C 31.362 0.016 . 459 41 41 PRO CG C 25.711 0.014 . 460 41 41 PRO CD C 50.068 0.014 . 461 42 42 SER H H 8.201 0.003 . 462 42 42 SER HA H 4.321 0.009 . 463 42 42 SER HB2 H 3.825 0.007 . 464 42 42 SER HB3 H 3.746 0.008 . 465 42 42 SER C C 173.826 0.008 . 466 42 42 SER CA C 57.886 0.036 . 467 42 42 SER CB C 64.524 0.052 . 468 42 42 SER N N 115.527 0.009 . 469 43 43 GLY H H 7.934 0.001 . 470 43 43 GLY HA2 H 3.774 0.008 . 471 43 43 GLY HA3 H 3.774 0.008 . 472 43 43 GLY C C 178.370 0.000 . 473 43 43 GLY CA C 46.184 0.013 . 474 43 43 GLY N N 116.619 0.007 . stop_ save_