data_19258 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pin1 WW domain ; _BMRB_accession_number 19258 _BMRB_flat_file_name bmr19258.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" 248 "13C chemical shifts" 182 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-09-08 original author . stop_ _Original_release_date 2014-09-08 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'In-cell NMR characterization of the secondary structure populations of a disordered conformation of -synuclein within E. coli cells.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23991082 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_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e72286 _Page_last e72286 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pin1 WW domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 5043.613 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; GLEHMADEEKLPPGWEKRMS 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 SER 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 36 100.00 100.00 9.37e-16 BMRB 16088 Pin1_WW 79.07 36 100.00 100.00 9.37e-16 BMRB 17545 "first domain of human PIN1" 79.07 36 100.00 100.00 7.80e-16 BMRB 19259 Pin1 100.00 43 97.67 97.67 2.94e-22 BMRB 25569 Pin1 76.74 33 100.00 100.00 4.59e-15 PDB 1I6C "Solution Structure Of Pin1 Ww Domain" 79.07 39 100.00 100.00 7.48e-16 PDB 1I8G "Solution Structure Of Pin1 Ww Domain Complexed With Cdc25 Phosphothreonine Peptide" 79.07 39 100.00 100.00 7.48e-16 PDB 1I8H "Solution Structure Of Pin1 Ww Domain Complexed With Human Tau Phosphothreonine Peptide" 79.07 39 100.00 100.00 7.48e-16 PDB 1NMV "Solution Structure Of Human Pin1" 90.70 163 100.00 100.00 1.63e-19 PDB 1PIN "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" 90.70 163 100.00 100.00 1.63e-19 PDB 2KCF "The Nmr Solution Structure Of The Isolated Apo Pin1 Ww Domain" 79.07 36 100.00 100.00 9.37e-16 PDB 2LB3 "Structure Of The Ww Domain Of Pin1 In Complex With A Human Phosphorylated Smad3 Derived Peptide" 79.07 36 100.00 100.00 7.80e-16 PDB 2M8I "Structure Of Pin1 Ww Domain" 100.00 43 100.00 100.00 6.89e-23 PDB 2M8J "Structure Of Pin1 Ww Domain Phospho-mimic S16e" 100.00 43 97.67 97.67 2.94e-22 PDB 2ZQS "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 100.00 100.00 1.61e-19 PDB 2ZQT "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 100.00 100.00 1.54e-19 PDB 2ZQU "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 3.96e-18 PDB 2ZQV "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 2.83e-18 PDB 2ZR4 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 100.00 3.78e-19 PDB 2ZR5 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 100.00 100.00 1.59e-19 PDB 2ZR6 "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" 90.70 163 97.44 97.44 1.52e-18 PDB 3OOB "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" 90.70 163 97.44 97.44 1.52e-18 PDB 3TC5 "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" 93.02 166 97.50 97.50 1.32e-19 PDB 3TCZ "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" 79.07 158 97.06 97.06 8.69e-15 PDB 3TDB "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" 79.07 158 97.06 97.06 8.69e-15 PDB 3WH0 "Structure Of Pin1 Complex With 18-crown-6" 90.70 163 97.44 97.44 1.52e-18 PDB 4GWT "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Dl-malic Acid" 79.07 36 100.00 100.00 9.37e-16 PDB 4GWV "Structure Of Racemic Pin1 Ww Domain Cocrystallized With Tri-ammonium Citrate" 79.07 36 100.00 100.00 9.37e-16 PDB 4QIB "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" 76.74 159 96.97 96.97 3.88e-14 DBJ BAA87037 "PIN1 [Mus sp.]" 86.05 165 100.00 100.00 5.01e-18 DBJ BAA87038 "PIN1 [Mus sp.]" 86.05 165 100.00 100.00 5.01e-18 DBJ BAB22270 "unnamed protein product [Mus musculus]" 86.05 165 100.00 100.00 5.01e-18 DBJ BAB22743 "unnamed protein product [Mus musculus]" 86.05 165 100.00 100.00 5.01e-18 DBJ BAC35631 "unnamed protein product [Mus musculus]" 86.05 165 100.00 100.00 5.01e-18 EMBL CAG28582 "UBL5 [Homo sapiens]" 90.70 163 100.00 100.00 1.63e-19 GB AAC50492 "Pin1 [Homo sapiens]" 90.70 163 100.00 100.00 1.63e-19 GB AAF43897 "prolyl isomerase Pin1 [Xenopus laevis]" 86.05 159 97.30 100.00 1.52e-17 GB AAH02899 "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" 90.70 163 100.00 100.00 1.63e-19 GB AAH38254 "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" 86.05 165 100.00 100.00 5.01e-18 GB AAH77447 "Unknown (protein for IMAGE:4058360), partial [Xenopus laevis]" 83.72 158 97.22 100.00 1.03e-16 PRF 2209428A "peptidyl-Pro isomerase" 90.70 163 100.00 100.00 1.63e-19 REF NP_001029804 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 90.70 163 100.00 100.00 1.58e-19 REF NP_001084236 "prolyl isomerase Pin1 b [Xenopus laevis]" 86.05 159 97.30 100.00 1.52e-17 REF NP_001100171 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Rattus norvegicus]" 86.05 165 97.30 97.30 4.82e-17 REF NP_001231300 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" 90.70 163 100.00 100.00 1.70e-19 REF NP_001270625 "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" 90.70 163 97.44 97.44 1.57e-18 SP Q13526 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 90.70 163 100.00 100.00 1.63e-19 SP Q4R383 "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 1.57e-18 SP Q5BIN5 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 90.70 163 100.00 100.00 1.58e-19 SP Q9QUR7 "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" 86.05 165 100.00 100.00 5.01e-18 TPG DAA28013 "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" 90.70 163 100.00 100.00 1.58e-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 $entity 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 $entity '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 $entity . mM 'natural abundance' HEPES 25 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 1 mM '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 collection processing stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' 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_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HCACO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 291 . K pH 7.5 . pH pressure 1 . atm 'ionic strength' 0.05 . M 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 H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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 HCACO' '3D C(CO)NH' '3D H(CCO)NH' '3D HBHA(CO)NH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name entity _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LEU HA H 4.356 0.010 . 2 2 2 LEU HB2 H 1.584 0.000 . 3 2 2 LEU HB3 H 1.584 0.000 . 4 2 2 LEU HG H 1.650 0.000 . 5 2 2 LEU HD1 H 0.940 0.000 . 6 2 2 LEU C C 177.736 0.000 . 7 2 2 LEU CA C 55.618 0.024 . 8 2 2 LEU CB C 42.281 0.004 . 9 2 2 LEU CG C 27.020 0.034 . 10 2 2 LEU CD1 C 24.941 0.007 . 11 2 2 LEU CD2 C 23.468 0.000 . 12 3 3 GLU H H 8.891 0.001 . 13 3 3 GLU HA H 4.242 0.010 . 14 3 3 GLU HB2 H 1.943 0.000 . 15 3 3 GLU HB3 H 1.943 0.000 . 16 3 3 GLU HG2 H 2.260 0.000 . 17 3 3 GLU HG3 H 2.148 0.000 . 18 3 3 GLU C C 176.304 0.004 . 19 3 3 GLU CA C 57.140 0.011 . 20 3 3 GLU CB C 29.773 0.019 . 21 3 3 GLU CG C 36.036 0.020 . 22 3 3 GLU N N 121.428 0.006 . 23 4 4 HIS H H 8.286 0.001 . 24 4 4 HIS HA H 4.613 0.000 . 25 4 4 HIS HB2 H 3.110 0.000 . 26 4 4 HIS HB3 H 3.110 0.000 . 27 4 4 HIS HD2 H 7.015 0.000 . 28 4 4 HIS HE1 H 7.803 0.000 . 29 4 4 HIS C C 175.467 0.007 . 30 4 4 HIS CA C 56.692 0.048 . 31 4 4 HIS CB C 30.899 0.007 . 32 4 4 HIS CD2 C 119.759 0.000 . 33 4 4 HIS CE1 C 138.736 0.000 . 34 4 4 HIS N N 120.267 0.006 . 35 5 5 MET H H 8.224 0.001 . 36 5 5 MET HA H 4.472 0.012 . 37 5 5 MET HB2 H 2.077 0.017 . 38 5 5 MET HB3 H 1.972 0.015 . 39 5 5 MET HG2 H 2.545 0.000 . 40 5 5 MET HG3 H 2.458 0.000 . 41 5 5 MET HE H 2.083 0.000 . 42 5 5 MET C C 175.831 0.008 . 43 5 5 MET CA C 55.348 0.013 . 44 5 5 MET CB C 32.911 0.015 . 45 5 5 MET CG C 31.971 0.036 . 46 5 5 MET CE C 16.991 0.000 . 47 5 5 MET N N 122.179 0.011 . 48 6 6 ALA H H 8.372 0.001 . 49 6 6 ALA HA H 4.304 0.000 . 50 6 6 ALA HB H 1.407 0.000 . 51 6 6 ALA C C 177.596 0.007 . 52 6 6 ALA CA C 52.679 0.002 . 53 6 6 ALA CB C 19.297 0.013 . 54 6 6 ALA N N 125.265 0.008 . 55 7 7 ASP H H 8.382 0.000 . 56 7 7 ASP HA H 4.599 0.010 . 57 7 7 ASP HB2 H 2.752 0.000 . 58 7 7 ASP HB3 H 2.669 0.000 . 59 7 7 ASP C C 176.400 0.135 . 60 7 7 ASP CA C 54.597 0.015 . 61 7 7 ASP CB C 41.252 0.032 . 62 7 7 ASP N N 119.846 0.009 . 63 8 8 GLU H H 8.417 0.001 . 64 8 8 GLU HA H 4.283 0.007 . 65 8 8 GLU HB2 H 2.090 0.002 . 66 8 8 GLU HB3 H 1.986 0.000 . 67 8 8 GLU HG2 H 2.304 0.010 . 68 8 8 GLU HG3 H 2.304 0.010 . 69 8 8 GLU C C 176.564 0.009 . 70 8 8 GLU CA C 56.791 0.020 . 71 8 8 GLU CB C 30.359 0.103 . 72 8 8 GLU CG C 36.376 0.008 . 73 8 8 GLU N N 121.200 0.013 . 74 9 9 GLU H H 8.425 0.001 . 75 9 9 GLU HA H 4.255 0.005 . 76 9 9 GLU HB2 H 2.090 0.000 . 77 9 9 GLU HB3 H 1.984 0.000 . 78 9 9 GLU C C 176.217 0.000 . 79 9 9 GLU CA C 56.528 0.022 . 80 9 9 GLU CB C 30.424 0.012 . 81 9 9 GLU CG C 36.421 0.000 . 82 9 9 GLU N N 121.984 0.007 . 83 10 10 LYS H H 8.355 0.001 . 84 10 10 LYS HA H 4.322 0.010 . 85 10 10 LYS HB2 H 1.806 0.000 . 86 10 10 LYS HB3 H 1.806 0.000 . 87 10 10 LYS HG2 H 1.493 0.000 . 88 10 10 LYS HG3 H 1.493 0.000 . 89 10 10 LYS HD2 H 1.735 0.000 . 90 10 10 LYS HD3 H 1.735 0.000 . 91 10 10 LYS HE2 H 3.052 0.000 . 92 10 10 LYS HE3 H 3.052 0.000 . 93 10 10 LYS C C 176.274 0.013 . 94 10 10 LYS CA C 56.401 0.029 . 95 10 10 LYS CB C 32.607 0.010 . 96 10 10 LYS CG C 24.713 0.006 . 97 10 10 LYS CD C 29.169 0.054 . 98 10 10 LYS CE C 42.288 0.051 . 99 10 10 LYS N N 123.894 0.004 . 100 11 11 LEU H H 8.631 0.000 . 101 11 11 LEU HA H 4.708 0.002 . 102 11 11 LEU HB2 H 1.868 0.001 . 103 11 11 LEU HB3 H 1.458 0.001 . 104 11 11 LEU HG H 1.131 0.000 . 105 11 11 LEU HD1 H 0.846 0.000 . 106 11 11 LEU HD2 H 0.846 0.000 . 107 11 11 LEU C C 174.153 0.000 . 108 11 11 LEU CA C 52.660 0.032 . 109 11 11 LEU CB C 42.469 0.017 . 110 11 11 LEU CG C 26.552 0.000 . 111 11 11 LEU CD1 C 23.726 0.000 . 112 11 11 LEU CD2 C 23.726 0.000 . 113 11 11 LEU N N 125.448 0.007 . 114 12 12 PRO HA H 4.889 0.005 . 115 12 12 PRO HB2 H 2.647 0.000 . 116 12 12 PRO HB3 H 2.026 0.000 . 117 12 12 PRO HG2 H 1.813 0.000 . 118 12 12 PRO HG3 H 1.643 0.000 . 119 12 12 PRO HD2 H 3.725 0.004 . 120 12 12 PRO HD3 H 3.058 0.009 . 121 12 12 PRO CA C 61.545 0.000 . 122 12 12 PRO CB C 29.837 0.002 . 123 12 12 PRO CG C 27.454 0.010 . 124 12 12 PRO CD C 50.475 0.032 . 125 13 13 PRO HA H 4.382 0.013 . 126 13 13 PRO HB2 H 2.313 0.029 . 127 13 13 PRO HB3 H 1.874 0.022 . 128 13 13 PRO HG2 H 2.174 0.000 . 129 13 13 PRO HG3 H 2.054 0.000 . 130 13 13 PRO HD2 H 3.934 0.001 . 131 13 13 PRO HD3 H 3.677 0.000 . 132 13 13 PRO C C 177.066 0.000 . 133 13 13 PRO CA C 64.387 0.038 . 134 13 13 PRO CB C 31.992 0.027 . 135 13 13 PRO CG C 27.758 0.053 . 136 13 13 PRO CD C 50.542 0.063 . 137 14 14 GLY H H 8.792 0.002 . 138 14 14 GLY HA2 H 4.048 0.012 . 139 14 14 GLY HA3 H 3.355 0.014 . 140 14 14 GLY C C 172.895 0.010 . 141 14 14 GLY CA C 44.983 0.025 . 142 14 14 GLY N N 111.904 0.011 . 143 15 15 TRP H H 7.403 0.001 . 144 15 15 TRP HA H 5.325 0.010 . 145 15 15 TRP HB2 H 3.273 0.009 . 146 15 15 TRP HB3 H 2.990 0.011 . 147 15 15 TRP HD1 H 6.980 0.000 . 148 15 15 TRP HE1 H 10.613 0.000 . 149 15 15 TRP HE3 H 7.417 0.000 . 150 15 15 TRP HZ2 H 7.468 0.000 . 151 15 15 TRP HZ3 H 6.934 0.000 . 152 15 15 TRP HH2 H 7.016 0.000 . 153 15 15 TRP C C 176.565 0.007 . 154 15 15 TRP CA C 57.194 0.045 . 155 15 15 TRP CB C 32.583 0.009 . 156 15 15 TRP CD1 C 128.038 0.000 . 157 15 15 TRP CE3 C 120.434 0.000 . 158 15 15 TRP CZ2 C 114.901 0.000 . 159 15 15 TRP CZ3 C 122.782 0.000 . 160 15 15 TRP CH2 C 125.235 0.000 . 161 15 15 TRP N N 117.202 0.005 . 162 15 15 TRP NE1 N 129.898 0.000 . 163 16 16 GLU H H 9.855 0.001 . 164 16 16 GLU HA H 4.879 0.008 . 165 16 16 GLU HB2 H 2.247 0.010 . 166 16 16 GLU HB3 H 2.247 0.010 . 167 16 16 GLU HG2 H 2.530 0.000 . 168 16 16 GLU HG3 H 2.359 0.000 . 169 16 16 GLU C C 174.084 0.005 . 170 16 16 GLU CA C 54.808 0.030 . 171 16 16 GLU CB C 34.707 0.026 . 172 16 16 GLU CG C 36.531 0.025 . 173 16 16 GLU N N 120.928 0.008 . 174 17 17 LYS H H 8.981 0.001 . 175 17 17 LYS HA H 4.457 0.006 . 176 17 17 LYS HB2 H 1.786 0.012 . 177 17 17 LYS HB3 H 1.639 0.008 . 178 17 17 LYS HG2 H 1.095 0.000 . 179 17 17 LYS HG3 H 1.095 0.000 . 180 17 17 LYS HD2 H 1.744 0.000 . 181 17 17 LYS HD3 H 1.744 0.000 . 182 17 17 LYS HE2 H 2.981 0.000 . 183 17 17 LYS HE3 H 2.981 0.000 . 184 17 17 LYS C C 175.463 0.006 . 185 17 17 LYS CA C 56.121 0.034 . 186 17 17 LYS CB C 34.015 0.033 . 187 17 17 LYS CG C 25.231 0.009 . 188 17 17 LYS CD C 29.900 0.000 . 189 17 17 LYS CE C 42.079 0.024 . 190 17 17 LYS N N 125.558 0.006 . 191 18 18 ARG H H 8.823 0.001 . 192 18 18 ARG HA H 4.473 0.009 . 193 18 18 ARG HB2 H 1.335 0.009 . 194 18 18 ARG HB3 H 0.122 0.012 . 195 18 18 ARG HG2 H 1.426 0.000 . 196 18 18 ARG HG3 H 1.275 0.000 . 197 18 18 ARG HD2 H 2.920 0.000 . 198 18 18 ARG HD3 H 2.632 0.001 . 199 18 18 ARG C C 173.197 0.007 . 200 18 18 ARG CA C 54.534 0.036 . 201 18 18 ARG CB C 34.633 0.088 . 202 18 18 ARG CG C 28.090 0.001 . 203 18 18 ARG CD C 43.704 0.021 . 204 18 18 ARG N N 126.826 0.008 . 205 19 19 MET H H 8.257 0.001 . 206 19 19 MET HA H 4.948 0.006 . 207 19 19 MET HB2 H 1.884 0.011 . 208 19 19 MET HB3 H 1.884 0.011 . 209 19 19 MET HG2 H 2.470 0.000 . 210 19 19 MET HG3 H 2.315 0.000 . 211 19 19 MET HE H 2.023 0.000 . 212 19 19 MET C C 176.693 0.006 . 213 19 19 MET CA C 54.110 0.071 . 214 19 19 MET CB C 34.442 0.035 . 215 19 19 MET CG C 31.867 0.023 . 216 19 19 MET CE C 16.805 0.000 . 217 19 19 MET N N 117.434 0.006 . 218 20 20 SER H H 9.065 0.001 . 219 20 20 SER HA H 4.788 0.005 . 220 20 20 SER HB2 H 4.340 0.006 . 221 20 20 SER HB3 H 4.215 0.006 . 222 20 20 SER C C 176.191 0.000 . 223 20 20 SER CA C 57.775 0.041 . 224 20 20 SER CB C 63.433 0.030 . 225 20 20 SER N N 121.115 0.009 . 226 21 21 ARG HA H 4.199 0.007 . 227 21 21 ARG HB2 H 1.977 0.000 . 228 21 21 ARG HB3 H 1.977 0.000 . 229 21 21 ARG HG2 H 1.818 0.000 . 230 21 21 ARG HG3 H 1.764 0.000 . 231 21 21 ARG HD2 H 3.270 0.007 . 232 21 21 ARG HD3 H 3.270 0.007 . 233 21 21 ARG CA C 58.504 0.000 . 234 21 21 ARG CB C 30.032 0.000 . 235 21 21 ARG CG C 27.426 0.004 . 236 21 21 ARG CD C 43.203 0.007 . 237 22 22 SER HA H 4.418 0.005 . 238 22 22 SER HB2 H 3.947 0.000 . 239 22 22 SER HB3 H 3.947 0.000 . 240 22 22 SER CA C 59.979 0.014 . 241 22 22 SER CB C 62.892 0.000 . 242 23 23 SER HA H 4.672 0.008 . 243 23 23 SER HB2 H 4.013 0.009 . 244 23 23 SER HB3 H 3.886 0.010 . 245 23 23 SER C C 175.707 0.000 . 246 23 23 SER CA C 58.279 0.021 . 247 23 23 SER CB C 65.694 0.073 . 248 24 24 GLY H H 8.170 0.002 . 249 24 24 GLY HA2 H 4.117 0.000 . 250 24 24 GLY HA3 H 3.941 0.000 . 251 24 24 GLY C C 173.424 0.011 . 252 24 24 GLY CA C 46.317 0.017 . 253 24 24 GLY N N 112.205 0.006 . 254 25 25 ARG H H 7.695 0.001 . 255 25 25 ARG HA H 4.514 0.010 . 256 25 25 ARG HB2 H 1.966 0.006 . 257 25 25 ARG HB3 H 1.765 0.014 . 258 25 25 ARG HG2 H 1.781 0.005 . 259 25 25 ARG HG3 H 1.710 0.002 . 260 25 25 ARG HD2 H 2.878 0.004 . 261 25 25 ARG HD3 H 2.527 0.004 . 262 25 25 ARG C C 176.089 0.005 . 263 25 25 ARG CA C 56.111 0.035 . 264 25 25 ARG CB C 32.780 0.021 . 265 25 25 ARG CG C 26.920 0.023 . 266 25 25 ARG CD C 43.496 0.023 . 267 25 25 ARG N N 119.359 0.008 . 268 26 26 VAL H H 8.570 0.001 . 269 26 26 VAL HA H 4.750 0.008 . 270 26 26 VAL HB H 2.015 0.010 . 271 26 26 VAL HG1 H 1.063 0.001 . 272 26 26 VAL HG2 H 0.840 0.000 . 273 26 26 VAL C C 175.248 0.007 . 274 26 26 VAL CA C 62.247 0.027 . 275 26 26 VAL CB C 33.016 0.086 . 276 26 26 VAL CG1 C 21.802 0.090 . 277 26 26 VAL CG2 C 21.802 0.090 . 278 26 26 VAL N N 124.995 0.007 . 279 27 27 TYR H H 8.756 0.001 . 280 27 27 TYR HA H 4.931 0.006 . 281 27 27 TYR HB2 H 2.938 0.004 . 282 27 27 TYR HB3 H 2.532 0.007 . 283 27 27 TYR HD1 H 6.896 0.000 . 284 27 27 TYR HD2 H 6.896 0.000 . 285 27 27 TYR HE1 H 6.430 0.000 . 286 27 27 TYR HE2 H 6.430 0.000 . 287 27 27 TYR C C 170.738 0.006 . 288 27 27 TYR CA C 55.484 0.044 . 289 27 27 TYR CB C 39.898 0.013 . 290 27 27 TYR CD1 C 134.114 0.000 . 291 27 27 TYR CE1 C 117.449 0.000 . 292 27 27 TYR N N 121.587 0.005 . 293 28 28 TYR H H 9.024 0.001 . 294 28 28 TYR HA H 5.279 0.009 . 295 28 28 TYR HB2 H 2.931 0.011 . 296 28 28 TYR HB3 H 2.687 0.011 . 297 28 28 TYR HD1 H 6.839 0.000 . 298 28 28 TYR HD2 H 6.839 0.000 . 299 28 28 TYR HE1 H 6.772 0.000 . 300 28 28 TYR HE2 H 6.772 0.000 . 301 28 28 TYR C C 174.276 0.007 . 302 28 28 TYR CA C 57.193 0.036 . 303 28 28 TYR CB C 41.315 0.014 . 304 28 28 TYR CD2 C 133.711 0.000 . 305 28 28 TYR CE2 C 117.203 0.000 . 306 28 28 TYR N N 117.065 0.004 . 307 29 29 PHE H H 9.442 0.002 . 308 29 29 PHE HA H 5.625 0.007 . 309 29 29 PHE HB2 H 2.909 0.007 . 310 29 29 PHE HB3 H 2.603 0.013 . 311 29 29 PHE HD1 H 6.900 0.000 . 312 29 29 PHE HD2 H 6.900 0.000 . 313 29 29 PHE HE1 H 6.994 0.000 . 314 29 29 PHE HE2 H 6.994 0.000 . 315 29 29 PHE HZ H 7.310 0.000 . 316 29 29 PHE C C 172.638 0.005 . 317 29 29 PHE CA C 55.977 0.037 . 318 29 29 PHE CB C 44.449 0.029 . 319 29 29 PHE CD2 C 131.624 0.000 . 320 29 29 PHE CE2 C 130.904 0.000 . 321 29 29 PHE CZ C 130.126 0.000 . 322 29 29 PHE N N 124.816 0.005 . 323 30 30 ASN H H 8.123 0.001 . 324 30 30 ASN HA H 4.450 0.012 . 325 30 30 ASN HB2 H 1.999 0.009 . 326 30 30 ASN HB3 H -0.627 0.000 . 327 30 30 ASN C C 174.648 0.006 . 328 30 30 ASN CA C 50.619 0.033 . 329 30 30 ASN CB C 38.193 0.006 . 330 30 30 ASN N N 128.938 0.007 . 331 31 31 HIS H H 8.201 0.007 . 332 31 31 HIS HA H 4.110 0.009 . 333 31 31 HIS HB2 H 3.244 0.011 . 334 31 31 HIS HB3 H 3.058 0.016 . 335 31 31 HIS HD2 H 6.962 0.000 . 336 31 31 HIS HE1 H 7.751 0.000 . 337 31 31 HIS C C 176.224 0.007 . 338 31 31 HIS CA C 57.889 0.056 . 339 31 31 HIS CB C 30.487 0.023 . 340 31 31 HIS CD2 C 121.352 0.000 . 341 31 31 HIS CE1 C 138.479 0.000 . 342 31 31 HIS N N 121.514 0.011 . 343 32 32 ILE H H 8.260 0.001 . 344 32 32 ILE HA H 3.852 0.009 . 345 32 32 ILE HB H 2.000 0.016 . 346 32 32 ILE HG12 H 1.328 0.000 . 347 32 32 ILE HG13 H 1.012 0.000 . 348 32 32 ILE HG2 H 0.790 0.000 . 349 32 32 ILE HD1 H 0.755 0.000 . 350 32 32 ILE C C 178.171 0.009 . 351 32 32 ILE CA C 63.409 0.007 . 352 32 32 ILE CB C 37.191 0.014 . 353 32 32 ILE CG1 C 27.987 0.035 . 354 32 32 ILE CG2 C 17.120 0.002 . 355 32 32 ILE CD1 C 12.156 0.007 . 356 32 32 ILE N N 121.479 0.011 . 357 33 33 THR H H 7.424 0.001 . 358 33 33 THR HA H 4.106 0.006 . 359 33 33 THR HB H 4.246 0.006 . 360 33 33 THR HG2 H 0.961 0.005 . 361 33 33 THR C C 176.108 0.009 . 362 33 33 THR CA C 61.293 0.038 . 363 33 33 THR CB C 70.098 0.005 . 364 33 33 THR CG2 C 21.208 0.005 . 365 33 33 THR N N 107.936 0.008 . 366 34 34 ASN H H 8.088 0.001 . 367 34 34 ASN HA H 4.131 0.006 . 368 34 34 ASN HB2 H 3.152 0.009 . 369 34 34 ASN HB3 H 2.924 0.009 . 370 34 34 ASN C C 173.368 0.009 . 371 34 34 ASN CA C 55.065 0.035 . 372 34 34 ASN CB C 37.599 0.050 . 373 34 34 ASN N N 118.213 0.008 . 374 35 35 ALA H H 7.142 0.001 . 375 35 35 ALA HA H 4.454 0.008 . 376 35 35 ALA HB H 1.259 0.010 . 377 35 35 ALA C C 175.462 0.007 . 378 35 35 ALA CA C 52.112 0.016 . 379 35 35 ALA CB C 20.897 0.021 . 380 35 35 ALA N N 121.789 0.006 . 381 36 36 SER H H 8.290 0.001 . 382 36 36 SER HA H 6.041 0.008 . 383 36 36 SER HB2 H 3.877 0.000 . 384 36 36 SER HB3 H 3.800 0.000 . 385 36 36 SER C C 174.028 0.007 . 386 36 36 SER CA C 56.962 0.034 . 387 36 36 SER CB C 66.789 0.040 . 388 36 36 SER N N 112.101 0.010 . 389 37 37 GLN H H 9.377 0.001 . 390 37 37 GLN HA H 4.856 0.000 . 391 37 37 GLN HB2 H 2.549 0.000 . 392 37 37 GLN HB3 H 2.237 0.000 . 393 37 37 GLN C C 174.644 0.005 . 394 37 37 GLN CA C 54.723 0.029 . 395 37 37 GLN CB C 32.099 0.024 . 396 37 37 GLN N N 116.631 0.010 . 397 38 38 TRP H H 8.631 0.001 . 398 38 38 TRP HA H 5.025 0.008 . 399 38 38 TRP HB2 H 3.634 0.014 . 400 38 38 TRP HB3 H 3.212 0.011 . 401 38 38 TRP HD1 H 7.492 0.000 . 402 38 38 TRP HE1 H 10.125 0.000 . 403 38 38 TRP HE3 H 8.210 0.000 . 404 38 38 TRP HZ2 H 7.398 0.000 . 405 38 38 TRP HZ3 H 6.900 0.000 . 406 38 38 TRP HH2 H 7.109 0.000 . 407 38 38 TRP C C 177.164 0.006 . 408 38 38 TRP CA C 58.855 0.028 . 409 38 38 TRP CB C 30.786 0.017 . 410 38 38 TRP CD1 C 128.409 0.000 . 411 38 38 TRP CE3 C 121.995 0.000 . 412 38 38 TRP CZ2 C 114.616 0.000 . 413 38 38 TRP CZ3 C 122.714 0.000 . 414 38 38 TRP CH2 C 124.198 0.000 . 415 38 38 TRP N N 120.543 0.008 . 416 38 38 TRP NE1 N 128.708 0.000 . 417 39 39 GLU H H 8.129 0.001 . 418 39 39 GLU HA H 4.416 0.004 . 419 39 39 GLU HB2 H 1.895 0.000 . 420 39 39 GLU HB3 H 1.895 0.000 . 421 39 39 GLU HG2 H 2.383 0.000 . 422 39 39 GLU HG3 H 2.295 0.000 . 423 39 39 GLU C C 175.723 0.008 . 424 39 39 GLU CA C 55.965 0.046 . 425 39 39 GLU CB C 30.292 0.014 . 426 39 39 GLU CG C 36.482 0.000 . 427 39 39 GLU N N 117.041 0.005 . 428 40 40 ARG H H 8.535 0.001 . 429 40 40 ARG HA H 2.647 0.006 . 430 40 40 ARG HB2 H 1.410 0.007 . 431 40 40 ARG HB3 H 1.410 0.007 . 432 40 40 ARG HG2 H 1.236 0.009 . 433 40 40 ARG HG3 H 1.015 0.006 . 434 40 40 ARG HD2 H 3.055 0.006 . 435 40 40 ARG HD3 H 3.055 0.006 . 436 40 40 ARG C C 174.617 0.000 . 437 40 40 ARG CA C 54.192 0.027 . 438 40 40 ARG CB C 30.062 0.038 . 439 40 40 ARG CG C 26.862 0.015 . 440 40 40 ARG CD C 43.566 0.002 . 441 40 40 ARG N N 125.150 0.006 . 442 41 41 PRO HA H 3.926 0.007 . 443 41 41 PRO HB2 H 0.872 0.003 . 444 41 41 PRO HB3 H 0.688 0.009 . 445 41 41 PRO HG2 H 0.597 0.000 . 446 41 41 PRO HG3 H -0.053 0.001 . 447 41 41 PRO HD2 H 2.443 0.000 . 448 41 41 PRO HD3 H 2.332 0.000 . 449 41 41 PRO C C 175.438 0.000 . 450 41 41 PRO CA C 61.917 0.046 . 451 41 41 PRO CB C 31.366 0.017 . 452 41 41 PRO CG C 25.721 0.007 . 453 41 41 PRO CD C 50.053 0.045 . 454 42 42 SER H H 8.196 0.002 . 455 42 42 SER HA H 4.323 0.008 . 456 42 42 SER HB2 H 3.831 0.000 . 457 42 42 SER HB3 H 3.756 0.000 . 458 42 42 SER C C 173.810 0.011 . 459 42 42 SER CA C 57.902 0.030 . 460 42 42 SER CB C 64.522 0.055 . 461 42 42 SER N N 115.552 0.008 . 462 43 43 GLY H H 7.932 0.001 . 463 43 43 GLY HA2 H 3.769 0.000 . 464 43 43 GLY HA3 H 3.769 0.000 . 465 43 43 GLY C C 178.372 0.000 . 466 43 43 GLY CA C 46.182 0.017 . 467 43 43 GLY N N 116.616 0.010 . stop_ save_