data_5305 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5305 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl-prolyl cis-trans isomerase Pin1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-26 _Entry.Accession_date 2002-02-26 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Doris Jacobs . M. . 5305 2 Krishna Saxena . . . 5305 3 Susanne Grimme . . . 5305 4 Martin Vogtherr . . . 5305 5 Barbara Pescatore . . . 5305 6 Thomas Langer . . . 5305 7 Bettina Elshorst . . . 5305 8 Klaus Fiebig . M. . 5305 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5305 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 313 5305 '13C chemical shifts' 462 5305 '15N chemical shifts' 154 5305 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-08-22 2002-02-26 original author . 5305 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5305 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22147550 _Citation.DOI . _Citation.PubMed_ID 12153046 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 13C and 15N backbone resonance assignment of the peptidyl-prolyl cis-trans isomerase Pin1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 163 _Citation.Page_last 164 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Doris Jacobs . M. . 5305 1 2 Krishna Saxena . . . 5305 1 3 Susanne Grimme . . . 5305 1 4 Martin Vogtherr . . . 5305 1 5 Barbara Pescatore . . . 5305 1 6 Thomas Langer . . . 5305 1 7 Bettina Elshorst . . . 5305 1 8 Klaus Fiebig . M. . 5305 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Pin1 5305 1 PPIase 5305 1 'peptidyl-prolyl cis-trans isomerase' 5305 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Pin1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Pin1 _Assembly.Entry_ID 5305 _Assembly.ID 1 _Assembly.Name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 5.2.1.8 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5305 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Pin1 1 $Pin1 . . . native . . . . . 5305 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1PIN . . . . . 'X-ray Diffraction' 5305 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1' system 5305 1 Pin1 abbreviation 5305 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'peptidyl-prolyl cis-trans isomerase' 5305 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pin1 _Entity.Sf_category entity _Entity.Sf_framecode Pin1 _Entity.Entry_ID 5305 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MADEEKLPPGWEKRMSRSSG RVYYFNHITNASQWERPSGN SSSGGKNGQGEPARVRCSHL LVKHSQSRRPSSWRQEKITR TKEEALELINGYIQKIKSGE EDFESLASQFSDCSSAKARG DLGAFSRGQMQKPFEDASFA LRTGEMSGPVFTDSGIHIIL RTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 183 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18243 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The molecular mass (18243) does not include the his-tag. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11559 . wild_type_hPin1_PPIase_domain . . . . . 61.75 117 100.00 100.00 7.97e-75 . . . . 5305 1 2 no BMRB 11560 . C113D_mutant_hPin1_PPIase_domain . . . . . 61.75 117 99.12 99.12 5.22e-73 . . . . 5305 1 3 no PDB 1F8A . "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" . . . . . 91.26 167 99.40 99.40 8.76e-116 . . . . 5305 1 4 no PDB 1NMV . "Solution Structure Of Human Pin1" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 5 no PDB 1NMW . "Solution Structure Of The Ppiase Domain Of Human Pin1" . . . . . 62.30 114 100.00 100.00 1.01e-75 . . . . 5305 1 6 no PDB 1PIN . "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 7 no PDB 1ZCN . "Human Pin1 Ng Mutant" . . . . . 89.07 161 98.16 98.77 7.88e-112 . . . . 5305 1 8 no PDB 2F21 . "Human Pin1 Fip Mutant" . . . . . 89.07 162 98.16 98.77 4.67e-112 . . . . 5305 1 9 no PDB 2ITK . "Human Pin1 Bound To D-Peptide" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 10 no PDB 2Q5A . "Human Pin1 Bound To L-Peptide" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 11 no PDB 2RUC . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of Human Pin1 With Sulfate Ion" . . . . . 61.75 117 100.00 100.00 7.97e-75 . . . . 5305 1 12 no PDB 2RUD . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of C113d Mutant Human Pin1 With Sulfate Ion" . . . . . 61.75 117 99.12 99.12 5.22e-73 . . . . 5305 1 13 no PDB 2XP3 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 14 no PDB 2XP4 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 15 no PDB 2XP5 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 16 no PDB 2XP6 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.20 98.20 4.68e-114 . . . . 5305 1 17 no PDB 2XP7 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 18 no PDB 2XP8 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 19 no PDB 2XP9 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 20 no PDB 2XPA . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 21 no PDB 2XPB . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 22 no PDB 2ZQS . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 3.42e-114 . . . . 5305 1 23 no PDB 2ZQT . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 1.52e-114 . . . . 5305 1 24 no PDB 2ZQU . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 4.45e-114 . . . . 5305 1 25 no PDB 2ZQV . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 3.07e-114 . . . . 5305 1 26 no PDB 2ZR4 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 100.00 3.89e-115 . . . . 5305 1 27 no PDB 2ZR5 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 1.02e-114 . . . . 5305 1 28 no PDB 2ZR6 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 89.07 163 99.39 99.39 1.59e-114 . . . . 5305 1 29 no PDB 3I6C . "Structure-Based Design Of Novel Pin1 Inhibitors (Ii)" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 30 no PDB 3IK8 . "Structure-Based Design Of Novel Pin1 Inhibitors (I)" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 31 no PDB 3IKD . "Structure-Based Design Of Novel Pin1 Inhibitors (I)" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 32 no PDB 3IKG . "Structure-Based Design Of Novel Pin1 Inhibitors (I)" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 33 no PDB 3JYJ . "Structure-Based Design Of Novel Pin1 Inhibitors (Ii)" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 34 no PDB 3KAB . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 35 no PDB 3KAC . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 66.67 123 97.54 99.18 1.54e-79 . . . . 5305 1 36 no PDB 3KAD . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.20 98.20 4.68e-114 . . . . 5305 1 37 no PDB 3KAF . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.20 98.20 4.68e-114 . . . . 5305 1 38 no PDB 3KAG . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 39 no PDB 3KAH . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 40 no PDB 3KAI . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 41 no PDB 3KCE . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 42 no PDB 3NTP . "Human Pin1 Complexed With Reduced Amide Inhibitor" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 43 no PDB 3ODK . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 91.26 167 98.80 98.80 6.83e-115 . . . . 5305 1 44 no PDB 3OOB . "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" . . . . . 89.07 163 99.39 99.39 1.59e-114 . . . . 5305 1 45 no PDB 3TC5 . "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" . . . . . 90.71 166 99.40 99.40 8.91e-117 . . . . 5305 1 46 no PDB 3TCZ . "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" . . . . . 86.34 158 99.37 99.37 1.48e-110 . . . . 5305 1 47 no PDB 3TDB . "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" . . . . . 86.34 158 99.37 99.37 1.48e-110 . . . . 5305 1 48 no PDB 3WH0 . "Structure Of Pin1 Complex With 18-crown-6" . . . . . 89.07 163 99.39 99.39 1.59e-114 . . . . 5305 1 49 no PDB 4TYO . "Ppiase In Complex With A Non-phosphate Small Molecule Inhibitor" . . . . . 65.03 123 98.32 100.00 1.20e-78 . . . . 5305 1 50 no DBJ BAE02434 . "unnamed protein product [Macaca fascicularis]" . . . . . 89.07 163 99.39 99.39 1.65e-114 . . . . 5305 1 51 no DBJ BAF83763 . "unnamed protein product [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 52 no DBJ BAG11415 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [synthetic construct]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 53 no DBJ BAG53486 . "unnamed protein product [Homo sapiens]" . . . . . 69.95 145 98.44 99.22 4.06e-85 . . . . 5305 1 54 no EMBL CAG28582 . "UBL5 [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 55 no GB AAC50492 . "Pin1 [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 56 no GB AAH02899 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 57 no GB AAI12584 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" . . . . . 89.07 163 98.16 98.16 3.11e-113 . . . . 5305 1 58 no GB AAV38138 . "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 59 no GB AAX31371 . "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Bos taurus]" . . . . . 89.07 163 98.16 98.16 3.11e-113 . . . . 5305 1 60 no PRF 2209428A . "peptidyl-Pro isomerase" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 61 no REF NP_001029804 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 89.07 163 98.16 98.16 3.11e-113 . . . . 5305 1 62 no REF NP_001231300 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" . . . . . 89.07 163 97.55 98.16 8.98e-113 . . . . 5305 1 63 no REF NP_001270625 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" . . . . . 89.07 163 99.39 99.39 1.65e-114 . . . . 5305 1 64 no REF NP_006212 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 65 no REF XP_001099116 . "PREDICTED: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca mulatta]" . . . . . 69.95 145 100.00 100.00 1.06e-86 . . . . 5305 1 66 no SP Q13526 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 89.07 163 100.00 100.00 1.89e-115 . . . . 5305 1 67 no SP Q4R383 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 89.07 163 99.39 99.39 1.65e-114 . . . . 5305 1 68 no SP Q5BIN5 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 89.07 163 98.16 98.16 3.11e-113 . . . . 5305 1 69 no TPG DAA28013 . "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 89.07 163 98.16 98.16 3.11e-113 . . . . 5305 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; The WW domain of Pin1 is residues 1-54 (20-73). sequence: madeeklppgwekrmsrssgrvyyfnhitnasqwerpsgnsssggkngqgepar ; 5305 1 ; The catalytic domain of Pin1 is residues 44-163 (63-182). sequence: ggkngqgeparvrcshllvkhsqsrrpsswrqekitrtkeealelingyiqkiksgeedfes lasqfsdcssakargdlgafsrgqmqkpfedasfalrtgemsgpvftdsgihiilrte ; 5305 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting1' common 5305 1 Pin1 abbreviation 5305 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -19 MET . 5305 1 2 -18 GLY . 5305 1 3 -17 SER . 5305 1 4 -16 SER . 5305 1 5 -15 HIS . 5305 1 6 -14 HIS . 5305 1 7 -13 HIS . 5305 1 8 -12 HIS . 5305 1 9 -11 HIS . 5305 1 10 -10 HIS . 5305 1 11 -9 SER . 5305 1 12 -8 SER . 5305 1 13 -7 GLY . 5305 1 14 -6 LEU . 5305 1 15 -5 VAL . 5305 1 16 -4 PRO . 5305 1 17 -3 ARG . 5305 1 18 -2 GLY . 5305 1 19 -1 SER . 5305 1 20 0 HIS . 5305 1 21 1 MET . 5305 1 22 2 ALA . 5305 1 23 3 ASP . 5305 1 24 4 GLU . 5305 1 25 5 GLU . 5305 1 26 6 LYS . 5305 1 27 7 LEU . 5305 1 28 8 PRO . 5305 1 29 9 PRO . 5305 1 30 10 GLY . 5305 1 31 11 TRP . 5305 1 32 12 GLU . 5305 1 33 13 LYS . 5305 1 34 14 ARG . 5305 1 35 15 MET . 5305 1 36 16 SER . 5305 1 37 17 ARG . 5305 1 38 18 SER . 5305 1 39 19 SER . 5305 1 40 20 GLY . 5305 1 41 21 ARG . 5305 1 42 22 VAL . 5305 1 43 23 TYR . 5305 1 44 24 TYR . 5305 1 45 25 PHE . 5305 1 46 26 ASN . 5305 1 47 27 HIS . 5305 1 48 28 ILE . 5305 1 49 29 THR . 5305 1 50 30 ASN . 5305 1 51 31 ALA . 5305 1 52 32 SER . 5305 1 53 33 GLN . 5305 1 54 34 TRP . 5305 1 55 35 GLU . 5305 1 56 36 ARG . 5305 1 57 37 PRO . 5305 1 58 38 SER . 5305 1 59 39 GLY . 5305 1 60 40 ASN . 5305 1 61 41 SER . 5305 1 62 42 SER . 5305 1 63 43 SER . 5305 1 64 44 GLY . 5305 1 65 45 GLY . 5305 1 66 46 LYS . 5305 1 67 47 ASN . 5305 1 68 48 GLY . 5305 1 69 49 GLN . 5305 1 70 50 GLY . 5305 1 71 51 GLU . 5305 1 72 52 PRO . 5305 1 73 53 ALA . 5305 1 74 54 ARG . 5305 1 75 55 VAL . 5305 1 76 56 ARG . 5305 1 77 57 CYS . 5305 1 78 58 SER . 5305 1 79 59 HIS . 5305 1 80 60 LEU . 5305 1 81 61 LEU . 5305 1 82 62 VAL . 5305 1 83 63 LYS . 5305 1 84 64 HIS . 5305 1 85 65 SER . 5305 1 86 66 GLN . 5305 1 87 67 SER . 5305 1 88 68 ARG . 5305 1 89 69 ARG . 5305 1 90 70 PRO . 5305 1 91 71 SER . 5305 1 92 72 SER . 5305 1 93 73 TRP . 5305 1 94 74 ARG . 5305 1 95 75 GLN . 5305 1 96 76 GLU . 5305 1 97 77 LYS . 5305 1 98 78 ILE . 5305 1 99 79 THR . 5305 1 100 80 ARG . 5305 1 101 81 THR . 5305 1 102 82 LYS . 5305 1 103 83 GLU . 5305 1 104 84 GLU . 5305 1 105 85 ALA . 5305 1 106 86 LEU . 5305 1 107 87 GLU . 5305 1 108 88 LEU . 5305 1 109 89 ILE . 5305 1 110 90 ASN . 5305 1 111 91 GLY . 5305 1 112 92 TYR . 5305 1 113 93 ILE . 5305 1 114 94 GLN . 5305 1 115 95 LYS . 5305 1 116 96 ILE . 5305 1 117 97 LYS . 5305 1 118 98 SER . 5305 1 119 99 GLY . 5305 1 120 100 GLU . 5305 1 121 101 GLU . 5305 1 122 102 ASP . 5305 1 123 103 PHE . 5305 1 124 104 GLU . 5305 1 125 105 SER . 5305 1 126 106 LEU . 5305 1 127 107 ALA . 5305 1 128 108 SER . 5305 1 129 109 GLN . 5305 1 130 110 PHE . 5305 1 131 111 SER . 5305 1 132 112 ASP . 5305 1 133 113 CYS . 5305 1 134 114 SER . 5305 1 135 115 SER . 5305 1 136 116 ALA . 5305 1 137 117 LYS . 5305 1 138 118 ALA . 5305 1 139 119 ARG . 5305 1 140 120 GLY . 5305 1 141 121 ASP . 5305 1 142 122 LEU . 5305 1 143 123 GLY . 5305 1 144 124 ALA . 5305 1 145 125 PHE . 5305 1 146 126 SER . 5305 1 147 127 ARG . 5305 1 148 128 GLY . 5305 1 149 129 GLN . 5305 1 150 130 MET . 5305 1 151 131 GLN . 5305 1 152 132 LYS . 5305 1 153 133 PRO . 5305 1 154 134 PHE . 5305 1 155 135 GLU . 5305 1 156 136 ASP . 5305 1 157 137 ALA . 5305 1 158 138 SER . 5305 1 159 139 PHE . 5305 1 160 140 ALA . 5305 1 161 141 LEU . 5305 1 162 142 ARG . 5305 1 163 143 THR . 5305 1 164 144 GLY . 5305 1 165 145 GLU . 5305 1 166 146 MET . 5305 1 167 147 SER . 5305 1 168 148 GLY . 5305 1 169 149 PRO . 5305 1 170 150 VAL . 5305 1 171 151 PHE . 5305 1 172 152 THR . 5305 1 173 153 ASP . 5305 1 174 154 SER . 5305 1 175 155 GLY . 5305 1 176 156 ILE . 5305 1 177 157 HIS . 5305 1 178 158 ILE . 5305 1 179 159 ILE . 5305 1 180 160 LEU . 5305 1 181 161 ARG . 5305 1 182 162 THR . 5305 1 183 163 GLU . 5305 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 5305 1 . GLY 2 2 5305 1 . SER 3 3 5305 1 . SER 4 4 5305 1 . HIS 5 5 5305 1 . HIS 6 6 5305 1 . HIS 7 7 5305 1 . HIS 8 8 5305 1 . HIS 9 9 5305 1 . HIS 10 10 5305 1 . SER 11 11 5305 1 . SER 12 12 5305 1 . GLY 13 13 5305 1 . LEU 14 14 5305 1 . VAL 15 15 5305 1 . PRO 16 16 5305 1 . ARG 17 17 5305 1 . GLY 18 18 5305 1 . SER 19 19 5305 1 . HIS 20 20 5305 1 . MET 21 21 5305 1 . ALA 22 22 5305 1 . ASP 23 23 5305 1 . GLU 24 24 5305 1 . GLU 25 25 5305 1 . LYS 26 26 5305 1 . LEU 27 27 5305 1 . PRO 28 28 5305 1 . PRO 29 29 5305 1 . GLY 30 30 5305 1 . TRP 31 31 5305 1 . GLU 32 32 5305 1 . LYS 33 33 5305 1 . ARG 34 34 5305 1 . MET 35 35 5305 1 . SER 36 36 5305 1 . ARG 37 37 5305 1 . SER 38 38 5305 1 . SER 39 39 5305 1 . GLY 40 40 5305 1 . ARG 41 41 5305 1 . VAL 42 42 5305 1 . TYR 43 43 5305 1 . TYR 44 44 5305 1 . PHE 45 45 5305 1 . ASN 46 46 5305 1 . HIS 47 47 5305 1 . ILE 48 48 5305 1 . THR 49 49 5305 1 . ASN 50 50 5305 1 . ALA 51 51 5305 1 . SER 52 52 5305 1 . GLN 53 53 5305 1 . TRP 54 54 5305 1 . GLU 55 55 5305 1 . ARG 56 56 5305 1 . PRO 57 57 5305 1 . SER 58 58 5305 1 . GLY 59 59 5305 1 . ASN 60 60 5305 1 . SER 61 61 5305 1 . SER 62 62 5305 1 . SER 63 63 5305 1 . GLY 64 64 5305 1 . GLY 65 65 5305 1 . LYS 66 66 5305 1 . ASN 67 67 5305 1 . GLY 68 68 5305 1 . GLN 69 69 5305 1 . GLY 70 70 5305 1 . GLU 71 71 5305 1 . PRO 72 72 5305 1 . ALA 73 73 5305 1 . ARG 74 74 5305 1 . VAL 75 75 5305 1 . ARG 76 76 5305 1 . CYS 77 77 5305 1 . SER 78 78 5305 1 . HIS 79 79 5305 1 . LEU 80 80 5305 1 . LEU 81 81 5305 1 . VAL 82 82 5305 1 . LYS 83 83 5305 1 . HIS 84 84 5305 1 . SER 85 85 5305 1 . GLN 86 86 5305 1 . SER 87 87 5305 1 . ARG 88 88 5305 1 . ARG 89 89 5305 1 . PRO 90 90 5305 1 . SER 91 91 5305 1 . SER 92 92 5305 1 . TRP 93 93 5305 1 . ARG 94 94 5305 1 . GLN 95 95 5305 1 . GLU 96 96 5305 1 . LYS 97 97 5305 1 . ILE 98 98 5305 1 . THR 99 99 5305 1 . ARG 100 100 5305 1 . THR 101 101 5305 1 . LYS 102 102 5305 1 . GLU 103 103 5305 1 . GLU 104 104 5305 1 . ALA 105 105 5305 1 . LEU 106 106 5305 1 . GLU 107 107 5305 1 . LEU 108 108 5305 1 . ILE 109 109 5305 1 . ASN 110 110 5305 1 . GLY 111 111 5305 1 . TYR 112 112 5305 1 . ILE 113 113 5305 1 . GLN 114 114 5305 1 . LYS 115 115 5305 1 . ILE 116 116 5305 1 . LYS 117 117 5305 1 . SER 118 118 5305 1 . GLY 119 119 5305 1 . GLU 120 120 5305 1 . GLU 121 121 5305 1 . ASP 122 122 5305 1 . PHE 123 123 5305 1 . GLU 124 124 5305 1 . SER 125 125 5305 1 . LEU 126 126 5305 1 . ALA 127 127 5305 1 . SER 128 128 5305 1 . GLN 129 129 5305 1 . PHE 130 130 5305 1 . SER 131 131 5305 1 . ASP 132 132 5305 1 . CYS 133 133 5305 1 . SER 134 134 5305 1 . SER 135 135 5305 1 . ALA 136 136 5305 1 . LYS 137 137 5305 1 . ALA 138 138 5305 1 . ARG 139 139 5305 1 . GLY 140 140 5305 1 . ASP 141 141 5305 1 . LEU 142 142 5305 1 . GLY 143 143 5305 1 . ALA 144 144 5305 1 . PHE 145 145 5305 1 . SER 146 146 5305 1 . ARG 147 147 5305 1 . GLY 148 148 5305 1 . GLN 149 149 5305 1 . MET 150 150 5305 1 . GLN 151 151 5305 1 . LYS 152 152 5305 1 . PRO 153 153 5305 1 . PHE 154 154 5305 1 . GLU 155 155 5305 1 . ASP 156 156 5305 1 . ALA 157 157 5305 1 . SER 158 158 5305 1 . PHE 159 159 5305 1 . ALA 160 160 5305 1 . LEU 161 161 5305 1 . ARG 162 162 5305 1 . THR 163 163 5305 1 . GLY 164 164 5305 1 . GLU 165 165 5305 1 . MET 166 166 5305 1 . SER 167 167 5305 1 . GLY 168 168 5305 1 . PRO 169 169 5305 1 . VAL 170 170 5305 1 . PHE 171 171 5305 1 . THR 172 172 5305 1 . ASP 173 173 5305 1 . SER 174 174 5305 1 . GLY 175 175 5305 1 . ILE 176 176 5305 1 . HIS 177 177 5305 1 . ILE 178 178 5305 1 . ILE 179 179 5305 1 . LEU 180 180 5305 1 . ARG 181 181 5305 1 . THR 182 182 5305 1 . GLU 183 183 5305 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5305 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Pin1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5305 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 5305 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Pin1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5305 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptidyl-prolyl cis-trans isomerase NIMA-interacting1' '[U-95% 13C; U-95% 15N]' . . 1 $Pin1 . . 1.5 . . mM . . . . 5305 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5305 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 0.2 na 5305 1 temperature 298 0.5 K 5305 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 5305 _Software.ID 1 _Software.Name XEASY _Software.Version 1.3.14 _Software.Details ; ETH Zuerich Institueof Molecularbiology and Biophysics ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5305 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5305 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5305 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 600 . . . 5305 1 2 NMR_spectrometer_2 Bruker DRX . 800 . . . 5305 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5305 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 2 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 5 HN(CA)CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 6 HCC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 7 '15N-edited NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5305 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HN(CA)CO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCC(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5305 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N-edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5305 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5305 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5305 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5305 1 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5305 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; The histidine-tag was not assigned. Pin1 was assigned using 3 different constructs, namely full-length Pin1, Pin1_WW and Pin1_cat. Some resonances were not visible in spectra recorded on full-lenght Pin1, but in spectra recorded on either Pin1_WW or Pin1_cat. The resonances of Arg 17 (37), Ser 18 (38), His 27 (47), Ile 28 (48), Trp 34 (54) were assigned from spectra recorded on Pin_WW. The resonances of Glu 104 (124), Ser 105 (125) were taken form spectra recorded on Pin1_cat. Resonances originating form residues Ser 38 (58) to Gly 44 (64) of the linker sequence are broadended in full-lenght Pin1-spectra. These residues could be assigned using the spectra of Pin1_WW. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $sample_1 . 5305 1 2 CBCA(CO)NH 1 $sample_1 . 5305 1 3 HNCACB 1 $sample_1 . 5305 1 4 HNCO 1 $sample_1 . 5305 1 5 HN(CA)CO 1 $sample_1 . 5305 1 6 HCC(CO)NH 1 $sample_1 . 5305 1 7 '15N-edited NOESY-HSQC' 1 $sample_1 . 5305 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 21 21 MET CA C 13 54.104 0.05 . 1 . . . . . . . . 5305 1 2 . 1 1 21 21 MET HA H 1 4.236 0.02 . 1 . . . . . . . . 5305 1 3 . 1 1 21 21 MET CB C 13 31.234 0.05 . 1 . . . . . . . . 5305 1 4 . 1 1 21 21 MET C C 13 173.487 0.05 . 1 . . . . . . . . 5305 1 5 . 1 1 22 22 ALA N N 15 124.151 0.05 . 1 . . . . . . . . 5305 1 6 . 1 1 22 22 ALA H H 1 8.248 0.02 . 1 . . . . . . . . 5305 1 7 . 1 1 22 22 ALA CA C 13 50.858 0.05 . 1 . . . . . . . . 5305 1 8 . 1 1 22 22 ALA HA H 1 4.174 0.02 . 1 . . . . . . . . 5305 1 9 . 1 1 22 22 ALA CB C 13 17.810 0.05 . 1 . . . . . . . . 5305 1 10 . 1 1 22 22 ALA C C 13 175.259 0.05 . 1 . . . . . . . . 5305 1 11 . 1 1 23 23 ASP N N 15 118.856 0.05 . 1 . . . . . . . . 5305 1 12 . 1 1 23 23 ASP H H 1 8.185 0.02 . 1 . . . . . . . . 5305 1 13 . 1 1 23 23 ASP CA C 13 52.770 0.05 . 1 . . . . . . . . 5305 1 14 . 1 1 23 23 ASP HA H 1 4.441 0.02 . 1 . . . . . . . . 5305 1 15 . 1 1 23 23 ASP CB C 13 39.510 0.05 . 1 . . . . . . . . 5305 1 16 . 1 1 23 23 ASP C C 13 174.212 0.05 . 1 . . . . . . . . 5305 1 17 . 1 1 24 24 GLU N N 15 120.001 0.05 . 1 . . . . . . . . 5305 1 18 . 1 1 24 24 GLU H H 1 8.230 0.02 . 1 . . . . . . . . 5305 1 19 . 1 1 24 24 GLU CA C 13 54.748 0.05 . 1 . . . . . . . . 5305 1 20 . 1 1 24 24 GLU HA H 1 4.138 0.02 . 1 . . . . . . . . 5305 1 21 . 1 1 24 24 GLU CB C 13 28.757 0.05 . 1 . . . . . . . . 5305 1 22 . 1 1 24 24 GLU C C 13 174.184 0.05 . 1 . . . . . . . . 5305 1 23 . 1 1 25 25 GLU N N 15 121.023 0.05 . 1 . . . . . . . . 5305 1 24 . 1 1 25 25 GLU H H 1 8.247 0.02 . 1 . . . . . . . . 5305 1 25 . 1 1 25 25 GLU CA C 13 54.550 0.05 . 1 . . . . . . . . 5305 1 26 . 1 1 25 25 GLU HA H 1 4.111 0.02 . 1 . . . . . . . . 5305 1 27 . 1 1 25 25 GLU CB C 13 28.757 0.05 . 1 . . . . . . . . 5305 1 28 . 1 1 25 25 GLU C C 13 173.820 0.05 . 1 . . . . . . . . 5305 1 29 . 1 1 26 26 LYS N N 15 122.648 0.05 . 1 . . . . . . . . 5305 1 30 . 1 1 26 26 LYS H H 1 8.180 0.02 . 1 . . . . . . . . 5305 1 31 . 1 1 26 26 LYS CA C 13 54.155 0.05 . 1 . . . . . . . . 5305 1 32 . 1 1 26 26 LYS HA H 1 4.156 0.02 . 1 . . . . . . . . 5305 1 33 . 1 1 26 26 LYS CB C 13 31.103 0.05 . 1 . . . . . . . . 5305 1 34 . 1 1 26 26 LYS C C 13 173.896 0.05 . 1 . . . . . . . . 5305 1 35 . 1 1 27 27 LEU N N 15 124.121 0.05 . 1 . . . . . . . . 5305 1 36 . 1 1 27 27 LEU H H 1 8.422 0.02 . 1 . . . . . . . . 5305 1 37 . 1 1 27 27 LEU CA C 13 50.792 0.05 . 1 . . . . . . . . 5305 1 38 . 1 1 27 27 LEU HA H 1 4.312 0.02 . 1 . . . . . . . . 5305 1 39 . 1 1 27 27 LEU CB C 13 40.617 0.05 . 1 . . . . . . . . 5305 1 40 . 1 1 27 27 LEU C C 13 171.900 0.05 . 1 . . . . . . . . 5305 1 41 . 1 1 29 29 PRO CA C 13 62.258 0.05 . 1 . . . . . . . . 5305 1 42 . 1 1 29 29 PRO HA H 1 4.236 0.02 . 1 . . . . . . . . 5305 1 43 . 1 1 29 29 PRO CB C 13 29.862 0.05 . 1 . . . . . . . . 5305 1 44 . 1 1 29 29 PRO C C 13 174.888 0.05 . 1 . . . . . . . . 5305 1 45 . 1 1 30 30 GLY N N 15 111.090 0.05 . 1 . . . . . . . . 5305 1 46 . 1 1 30 30 GLY H H 1 8.664 0.02 . 1 . . . . . . . . 5305 1 47 . 1 1 30 30 GLY CA C 13 43.077 0.05 . 1 . . . . . . . . 5305 1 48 . 1 1 30 30 GLY HA2 H 1 3.924 0.02 . 1 . . . . . . . . 5305 1 49 . 1 1 30 30 GLY HA3 H 1 3.130 0.02 . 1 . . . . . . . . 5305 1 50 . 1 1 30 30 GLY C C 13 170.488 0.05 . 1 . . . . . . . . 5305 1 51 . 1 1 31 31 TRP N N 15 116.744 0.05 . 1 . . . . . . . . 5305 1 52 . 1 1 31 31 TRP H H 1 7.337 0.02 . 1 . . . . . . . . 5305 1 53 . 1 1 31 31 TRP CA C 13 55.276 0.05 . 1 . . . . . . . . 5305 1 54 . 1 1 31 31 TRP HA H 1 5.110 0.02 . 1 . . . . . . . . 5305 1 55 . 1 1 31 31 TRP CB C 13 30.647 0.05 . 1 . . . . . . . . 5305 1 56 . 1 1 31 31 TRP NE1 N 15 129.001 0.05 . 1 . . . . . . . . 5305 1 57 . 1 1 31 31 TRP HE1 H 1 10.400 0.02 . 1 . . . . . . . . 5305 1 58 . 1 1 31 31 TRP C C 13 174.139 0.05 . 1 . . . . . . . . 5305 1 59 . 1 1 32 32 GLU N N 15 119.730 0.05 . 1 . . . . . . . . 5305 1 60 . 1 1 32 32 GLU H H 1 9.670 0.02 . 1 . . . . . . . . 5305 1 61 . 1 1 32 32 GLU CA C 13 52.770 0.05 . 1 . . . . . . . . 5305 1 62 . 1 1 32 32 GLU HA H 1 4.735 0.02 . 1 . . . . . . . . 5305 1 63 . 1 1 32 32 GLU CB C 13 32.993 0.05 . 1 . . . . . . . . 5305 1 64 . 1 1 32 32 GLU C C 13 171.715 0.05 . 1 . . . . . . . . 5305 1 65 . 1 1 33 33 LYS N N 15 124.287 0.05 . 1 . . . . . . . . 5305 1 66 . 1 1 33 33 LYS H H 1 8.790 0.02 . 1 . . . . . . . . 5305 1 67 . 1 1 33 33 LYS CA C 13 53.693 0.05 . 1 . . . . . . . . 5305 1 68 . 1 1 33 33 LYS HA H 1 4.299 0.02 . 1 . . . . . . . . 5305 1 69 . 1 1 33 33 LYS CB C 13 32.667 0.05 . 1 . . . . . . . . 5305 1 70 . 1 1 33 33 LYS C C 13 173.078 0.05 . 1 . . . . . . . . 5305 1 71 . 1 1 34 34 ARG N N 15 125.895 0.05 . 1 . . . . . . . . 5305 1 72 . 1 1 34 34 ARG H H 1 8.696 0.02 . 1 . . . . . . . . 5305 1 73 . 1 1 34 34 ARG CA C 13 52.572 0.05 . 1 . . . . . . . . 5305 1 74 . 1 1 34 34 ARG HA H 1 4.307 0.02 . 1 . . . . . . . . 5305 1 75 . 1 1 34 34 ARG CB C 13 32.733 0.05 . 1 . . . . . . . . 5305 1 76 . 1 1 34 34 ARG C C 13 170.821 0.05 . 1 . . . . . . . . 5305 1 77 . 1 1 35 35 MET N N 15 116.735 0.05 . 1 . . . . . . . . 5305 1 78 . 1 1 35 35 MET H H 1 8.090 0.02 . 1 . . . . . . . . 5305 1 79 . 1 1 35 35 MET CA C 13 52.045 0.05 . 1 . . . . . . . . 5305 1 80 . 1 1 35 35 MET HA H 1 4.789 0.02 . 1 . . . . . . . . 5305 1 81 . 1 1 35 35 MET CB C 13 32.993 0.05 . 1 . . . . . . . . 5305 1 82 . 1 1 35 35 MET C C 13 174.214 0.05 . 1 . . . . . . . . 5305 1 83 . 1 1 36 36 SER N N 15 120.196 0.05 . 1 . . . . . . . . 5305 1 84 . 1 1 36 36 SER H H 1 8.882 0.02 . 1 . . . . . . . . 5305 1 85 . 1 1 36 36 SER CA C 13 55.473 0.05 . 1 . . . . . . . . 5305 1 86 . 1 1 36 36 SER HA H 1 4.574 0.02 . 1 . . . . . . . . 5305 1 87 . 1 1 36 36 SER CB C 13 61.600 0.05 . 1 . . . . . . . . 5305 1 88 . 1 1 36 36 SER C C 13 174.180 0.05 . 1 . . . . . . . . 5305 1 89 . 1 1 37 37 ARG N N 15 129.981 0.05 . 1 . . . . . . . . 5305 1 90 . 1 1 37 37 ARG H H 1 9.458 0.02 . 1 . . . . . . . . 5305 1 91 . 1 1 37 37 ARG CA C 13 55.892 0.05 . 1 . . . . . . . . 5305 1 92 . 1 1 37 37 ARG HA H 1 4.031 0.02 . 1 . . . . . . . . 5305 1 93 . 1 1 37 37 ARG CB C 13 27.582 0.05 . 1 . . . . . . . . 5305 1 94 . 1 1 38 38 SER N N 15 112.983 0.05 . 1 . . . . . . . . 5305 1 95 . 1 1 38 38 SER H H 1 8.489 0.02 . 1 . . . . . . . . 5305 1 96 . 1 1 38 38 SER CA C 13 57.186 0.05 . 1 . . . . . . . . 5305 1 97 . 1 1 38 38 SER CB C 13 60.259 0.05 . 1 . . . . . . . . 5305 1 98 . 1 1 39 39 SER CA C 13 55.662 0.05 . 1 . . . . . . . . 5305 1 99 . 1 1 39 39 SER HA H 1 4.277 0.02 . 1 . . . . . . . . 5305 1 100 . 1 1 39 39 SER CB C 13 62.997 0.05 . 1 . . . . . . . . 5305 1 101 . 1 1 39 39 SER C C 13 173.460 0.05 . 1 . . . . . . . . 5305 1 102 . 1 1 40 40 GLY N N 15 111.400 0.05 . 1 . . . . . . . . 5305 1 103 . 1 1 40 40 GLY H H 1 7.998 0.02 . 1 . . . . . . . . 5305 1 104 . 1 1 40 40 GLY CA C 13 44.264 0.05 . 1 . . . . . . . . 5305 1 105 . 1 1 40 40 GLY HA2 H 1 3.977 0.02 . 1 . . . . . . . . 5305 1 106 . 1 1 40 40 GLY HA3 H 1 3.808 0.02 . 1 . . . . . . . . 5305 1 107 . 1 1 40 40 GLY C C 13 171.140 0.05 . 1 . . . . . . . . 5305 1 108 . 1 1 41 41 ARG N N 15 118.279 0.05 . 1 . . . . . . . . 5305 1 109 . 1 1 41 41 ARG H H 1 7.562 0.02 . 1 . . . . . . . . 5305 1 110 . 1 1 41 41 ARG CA C 13 53.759 0.05 . 1 . . . . . . . . 5305 1 111 . 1 1 41 41 ARG HA H 1 4.370 0.02 . 1 . . . . . . . . 5305 1 112 . 1 1 41 41 ARG CB C 13 31.103 0.05 . 1 . . . . . . . . 5305 1 113 . 1 1 41 41 ARG C C 13 173.593 0.05 . 1 . . . . . . . . 5305 1 114 . 1 1 42 42 VAL N N 15 123.475 0.05 . 1 . . . . . . . . 5305 1 115 . 1 1 42 42 VAL H H 1 8.362 0.02 . 1 . . . . . . . . 5305 1 116 . 1 1 42 42 VAL CA C 13 59.891 0.05 . 1 . . . . . . . . 5305 1 117 . 1 1 42 42 VAL HA H 1 4.593 0.02 . 1 . . . . . . . . 5305 1 118 . 1 1 42 42 VAL CB C 13 31.494 0.05 . 1 . . . . . . . . 5305 1 119 . 1 1 42 42 VAL C C 13 172.938 0.05 . 1 . . . . . . . . 5305 1 120 . 1 1 43 43 TYR N N 15 121.174 0.05 . 1 . . . . . . . . 5305 1 121 . 1 1 43 43 TYR H H 1 8.623 0.02 . 1 . . . . . . . . 5305 1 122 . 1 1 43 43 TYR CA C 13 53.429 0.05 . 1 . . . . . . . . 5305 1 123 . 1 1 43 43 TYR HA H 1 4.753 0.02 . 1 . . . . . . . . 5305 1 124 . 1 1 43 43 TYR CB C 13 38.272 0.05 . 1 . . . . . . . . 5305 1 125 . 1 1 43 43 TYR C C 13 168.368 0.05 . 1 . . . . . . . . 5305 1 126 . 1 1 44 44 TYR N N 15 116.313 0.05 . 1 . . . . . . . . 5305 1 127 . 1 1 44 44 TYR H H 1 8.891 0.02 . 1 . . . . . . . . 5305 1 128 . 1 1 44 44 TYR CA C 13 55.210 0.05 . 1 . . . . . . . . 5305 1 129 . 1 1 44 44 TYR HA H 1 5.146 0.02 . 1 . . . . . . . . 5305 1 130 . 1 1 44 44 TYR CB C 13 39.705 0.05 . 1 . . . . . . . . 5305 1 131 . 1 1 44 44 TYR C C 13 171.942 0.05 . 1 . . . . . . . . 5305 1 132 . 1 1 45 45 PHE N N 15 123.805 0.05 . 1 . . . . . . . . 5305 1 133 . 1 1 45 45 PHE H H 1 9.312 0.02 . 1 . . . . . . . . 5305 1 134 . 1 1 45 45 PHE CA C 13 54.089 0.05 . 1 . . . . . . . . 5305 1 135 . 1 1 45 45 PHE HA H 1 5.458 0.02 . 1 . . . . . . . . 5305 1 136 . 1 1 45 45 PHE CB C 13 42.768 0.05 . 1 . . . . . . . . 5305 1 137 . 1 1 45 45 PHE C C 13 170.670 0.05 . 1 . . . . . . . . 5305 1 138 . 1 1 46 46 ASN N N 15 128.097 0.05 . 1 . . . . . . . . 5305 1 139 . 1 1 46 46 ASN H H 1 8.032 0.02 . 1 . . . . . . . . 5305 1 140 . 1 1 46 46 ASN CA C 13 48.868 0.05 . 1 . . . . . . . . 5305 1 141 . 1 1 46 46 ASN HA H 1 6.233 0.02 . 1 . . . . . . . . 5305 1 142 . 1 1 46 46 ASN CB C 13 36.642 0.05 . 1 . . . . . . . . 5305 1 143 . 1 1 46 46 ASN C C 13 178.710 0.05 . 1 . . . . . . . . 5305 1 144 . 1 1 47 47 HIS N N 15 120.240 0.05 . 1 . . . . . . . . 5305 1 145 . 1 1 47 47 HIS H H 1 8.062 0.02 . 1 . . . . . . . . 5305 1 146 . 1 1 47 47 HIS CA C 13 54.719 0.05 . 1 . . . . . . . . 5305 1 147 . 1 1 47 47 HIS CB C 13 26.590 0.05 . 1 . . . . . . . . 5305 1 148 . 1 1 48 48 ILE N N 15 121.383 0.05 . 1 . . . . . . . . 5305 1 149 . 1 1 48 48 ILE H H 1 8.203 0.02 . 1 . . . . . . . . 5305 1 150 . 1 1 48 48 ILE CA C 13 60.836 0.05 . 1 . . . . . . . . 5305 1 151 . 1 1 48 48 ILE HA H 1 3.728 0.02 . 1 . . . . . . . . 5305 1 152 . 1 1 48 48 ILE CB C 13 34.311 0.05 . 1 . . . . . . . . 5305 1 153 . 1 1 48 48 ILE C C 13 175.438 0.05 . 1 . . . . . . . . 5305 1 154 . 1 1 49 49 THR N N 15 107.028 0.05 . 1 . . . . . . . . 5305 1 155 . 1 1 49 49 THR H H 1 7.311 0.02 . 1 . . . . . . . . 5305 1 156 . 1 1 49 49 THR CA C 13 59.364 0.05 . 1 . . . . . . . . 5305 1 157 . 1 1 49 49 THR HA H 1 4.102 0.02 . 1 . . . . . . . . 5305 1 158 . 1 1 49 49 THR CB C 13 68.247 0.05 . 1 . . . . . . . . 5305 1 159 . 1 1 49 49 THR C C 13 173.323 0.05 . 1 . . . . . . . . 5305 1 160 . 1 1 50 50 ASN N N 15 116.827 0.05 . 1 . . . . . . . . 5305 1 161 . 1 1 50 50 ASN H H 1 7.893 0.02 . 1 . . . . . . . . 5305 1 162 . 1 1 50 50 ASN CA C 13 53.034 0.05 . 1 . . . . . . . . 5305 1 163 . 1 1 50 50 ASN HA H 1 4.204 0.02 . 1 . . . . . . . . 5305 1 164 . 1 1 50 50 ASN CB C 13 35.469 0.05 . 1 . . . . . . . . 5305 1 165 . 1 1 50 50 ASN C C 13 170.958 0.05 . 1 . . . . . . . . 5305 1 166 . 1 1 51 51 ALA N N 15 120.828 0.05 . 1 . . . . . . . . 5305 1 167 . 1 1 51 51 ALA H H 1 7.056 0.02 . 1 . . . . . . . . 5305 1 168 . 1 1 51 51 ALA CA C 13 50.198 0.05 . 1 . . . . . . . . 5305 1 169 . 1 1 51 51 ALA HA H 1 4.334 0.02 . 1 . . . . . . . . 5305 1 170 . 1 1 51 51 ALA CB C 13 19.309 0.05 . 1 . . . . . . . . 5305 1 171 . 1 1 51 51 ALA C C 13 173.184 0.05 . 1 . . . . . . . . 5305 1 172 . 1 1 52 52 SER N N 15 111.464 0.05 . 1 . . . . . . . . 5305 1 173 . 1 1 52 52 SER H H 1 8.135 0.02 . 1 . . . . . . . . 5305 1 174 . 1 1 52 52 SER CA C 13 55.012 0.05 . 1 . . . . . . . . 5305 1 175 . 1 1 52 52 SER HA H 1 5.850 0.02 . 1 . . . . . . . . 5305 1 176 . 1 1 52 52 SER CB C 13 64.859 0.05 . 1 . . . . . . . . 5305 1 177 . 1 1 52 52 SER C C 13 171.624 0.05 . 1 . . . . . . . . 5305 1 178 . 1 1 53 53 GLN N N 15 115.918 0.05 . 1 . . . . . . . . 5305 1 179 . 1 1 53 53 GLN H H 1 9.274 0.02 . 1 . . . . . . . . 5305 1 180 . 1 1 53 53 GLN CA C 13 53.298 0.05 . 1 . . . . . . . . 5305 1 181 . 1 1 53 53 GLN HA H 1 4.700 0.02 . 1 . . . . . . . . 5305 1 182 . 1 1 53 53 GLN CB C 13 31.494 0.05 . 1 . . . . . . . . 5305 1 183 . 1 1 53 53 GLN C C 13 172.411 0.05 . 1 . . . . . . . . 5305 1 184 . 1 1 54 54 TRP N N 15 120.167 0.05 . 1 . . . . . . . . 5305 1 185 . 1 1 54 54 TRP H H 1 8.439 0.02 . 1 . . . . . . . . 5305 1 186 . 1 1 54 54 TRP CA C 13 56.246 0.05 . 1 . . . . . . . . 5305 1 187 . 1 1 54 54 TRP HA H 1 4.834 0.02 . 1 . . . . . . . . 5305 1 188 . 1 1 54 54 TRP CB C 13 28.219 0.05 . 1 . . . . . . . . 5305 1 189 . 1 1 54 54 TRP NE1 N 15 128.450 0.05 . 1 . . . . . . . . 5305 1 190 . 1 1 54 54 TRP HE1 H 1 9.997 0.02 . 1 . . . . . . . . 5305 1 191 . 1 1 54 54 TRP C C 13 174.610 0.05 . 1 . . . . . . . . 5305 1 192 . 1 1 55 55 GLU N N 15 116.560 0.05 . 1 . . . . . . . . 5305 1 193 . 1 1 55 55 GLU H H 1 7.941 0.02 . 1 . . . . . . . . 5305 1 194 . 1 1 55 55 GLU CA C 13 53.693 0.05 . 1 . . . . . . . . 5305 1 195 . 1 1 55 55 GLU HA H 1 4.281 0.02 . 1 . . . . . . . . 5305 1 196 . 1 1 55 55 GLU CB C 13 28.888 0.05 . 1 . . . . . . . . 5305 1 197 . 1 1 55 55 GLU C C 13 173.318 0.05 . 1 . . . . . . . . 5305 1 198 . 1 1 56 56 ARG N N 15 124.181 0.05 . 1 . . . . . . . . 5305 1 199 . 1 1 56 56 ARG H H 1 8.351 0.02 . 1 . . . . . . . . 5305 1 200 . 1 1 56 56 ARG CA C 13 52.243 0.05 . 1 . . . . . . . . 5305 1 201 . 1 1 56 56 ARG HA H 1 4.404 0.02 . 1 . . . . . . . . 5305 1 202 . 1 1 56 56 ARG CB C 13 28.658 0.05 . 1 . . . . . . . . 5305 1 203 . 1 1 56 56 ARG C C 13 172.322 0.05 . 1 . . . . . . . . 5305 1 204 . 1 1 57 57 PRO CA C 13 61.316 0.05 . 1 . . . . . . . . 5305 1 205 . 1 1 57 57 PRO HA H 1 3.746 0.02 . 1 . . . . . . . . 5305 1 206 . 1 1 57 57 PRO CB C 13 29.871 0.05 . 1 . . . . . . . . 5305 1 207 . 1 1 57 57 PRO C C 13 174.729 0.05 . 1 . . . . . . . . 5305 1 208 . 1 1 58 58 SER N N 15 114.922 0.05 . 1 . . . . . . . . 5305 1 209 . 1 1 58 58 SER H H 1 7.999 0.02 . 1 . . . . . . . . 5305 1 210 . 1 1 58 58 SER CA C 13 55.854 0.05 . 1 . . . . . . . . 5305 1 211 . 1 1 58 58 SER HA H 1 4.612 0.02 . 1 . . . . . . . . 5305 1 212 . 1 1 58 58 SER CB C 13 62.694 0.05 . 1 . . . . . . . . 5305 1 213 . 1 1 58 58 SER C C 13 172.751 0.05 . 1 . . . . . . . . 5305 1 214 . 1 1 59 59 GLY N N 15 109.750 0.05 . 1 . . . . . . . . 5305 1 215 . 1 1 59 59 GLY H H 1 8.313 0.02 . 1 . . . . . . . . 5305 1 216 . 1 1 59 59 GLY CA C 13 43.671 0.05 . 1 . . . . . . . . 5305 1 217 . 1 1 59 59 GLY HA2 H 1 3.844 0.02 . 1 . . . . . . . . 5305 1 218 . 1 1 59 59 GLY C C 13 170.397 0.05 . 1 . . . . . . . . 5305 1 219 . 1 1 60 60 ASN N N 15 118.312 0.05 . 1 . . . . . . . . 5305 1 220 . 1 1 60 60 ASN H H 1 8.329 0.02 . 1 . . . . . . . . 5305 1 221 . 1 1 60 60 ASN CA C 13 51.319 0.05 . 1 . . . . . . . . 5305 1 222 . 1 1 60 60 ASN CB C 13 37.555 0.05 . 1 . . . . . . . . 5305 1 223 . 1 1 60 60 ASN C C 13 177.068 0.05 . 1 . . . . . . . . 5305 1 224 . 1 1 61 61 SER N N 15 116.236 0.05 . 1 . . . . . . . . 5305 1 225 . 1 1 61 61 SER H H 1 8.314 0.02 . 1 . . . . . . . . 5305 1 226 . 1 1 61 61 SER CA C 13 56.508 0.05 . 1 . . . . . . . . 5305 1 227 . 1 1 61 61 SER CB C 13 62.448 0.05 . 1 . . . . . . . . 5305 1 228 . 1 1 62 62 SER N N 15 117.430 0.05 . 1 . . . . . . . . 5305 1 229 . 1 1 62 62 SER H H 1 8.308 0.02 . 1 . . . . . . . . 5305 1 230 . 1 1 62 62 SER CA C 13 55.966 0.05 . 1 . . . . . . . . 5305 1 231 . 1 1 62 62 SER CB C 13 61.468 0.05 . 1 . . . . . . . . 5305 1 232 . 1 1 63 63 SER N N 15 117.669 0.05 . 1 . . . . . . . . 5305 1 233 . 1 1 63 63 SER H H 1 8.397 0.02 . 1 . . . . . . . . 5305 1 234 . 1 1 63 63 SER CA C 13 55.966 0.05 . 1 . . . . . . . . 5305 1 235 . 1 1 63 63 SER CB C 13 61.404 0.05 . 1 . . . . . . . . 5305 1 236 . 1 1 64 64 GLY N N 15 110.376 0.05 . 1 . . . . . . . . 5305 1 237 . 1 1 64 64 GLY H H 1 8.344 0.02 . 1 . . . . . . . . 5305 1 238 . 1 1 64 64 GLY CA C 13 42.881 0.05 . 1 . . . . . . . . 5305 1 239 . 1 1 64 64 GLY HA2 H 1 3.897 0.02 . 1 . . . . . . . . 5305 1 240 . 1 1 64 64 GLY C C 13 172.351 0.05 . 1 . . . . . . . . 5305 1 241 . 1 1 65 65 GLY N N 15 107.853 0.05 . 1 . . . . . . . . 5305 1 242 . 1 1 65 65 GLY H H 1 8.176 0.02 . 1 . . . . . . . . 5305 1 243 . 1 1 65 65 GLY CA C 13 43.818 0.05 . 1 . . . . . . . . 5305 1 244 . 1 1 65 65 GLY HA2 H 1 3.862 0.02 . 1 . . . . . . . . 5305 1 245 . 1 1 65 65 GLY C C 13 171.670 0.05 . 1 . . . . . . . . 5305 1 246 . 1 1 66 66 LYS N N 15 120.001 0.05 . 1 . . . . . . . . 5305 1 247 . 1 1 66 66 LYS H H 1 8.075 0.02 . 1 . . . . . . . . 5305 1 248 . 1 1 66 66 LYS CA C 13 54.155 0.05 . 1 . . . . . . . . 5305 1 249 . 1 1 66 66 LYS HA H 1 4.254 0.02 . 1 . . . . . . . . 5305 1 250 . 1 1 66 66 LYS CB C 13 31.625 0.05 . 1 . . . . . . . . 5305 1 251 . 1 1 66 66 LYS C C 13 173.245 0.05 . 1 . . . . . . . . 5305 1 252 . 1 1 67 67 ASN N N 15 124.512 0.05 . 1 . . . . . . . . 5305 1 253 . 1 1 67 67 ASN H H 1 7.987 0.02 . 1 . . . . . . . . 5305 1 254 . 1 1 67 67 ASN CA C 13 53.232 0.05 . 1 . . . . . . . . 5305 1 255 . 1 1 67 67 ASN HA H 1 4.361 0.02 . 1 . . . . . . . . 5305 1 256 . 1 1 67 67 ASN CB C 13 39.184 0.05 . 1 . . . . . . . . 5305 1 257 . 1 1 67 67 ASN C C 13 174.107 0.05 . 1 . . . . . . . . 5305 1 258 . 1 1 68 68 GLY N N 15 113.358 0.05 . 1 . . . . . . . . 5305 1 259 . 1 1 68 68 GLY H H 1 8.222 0.02 . 1 . . . . . . . . 5305 1 260 . 1 1 68 68 GLY CA C 13 43.991 0.05 . 1 . . . . . . . . 5305 1 261 . 1 1 68 68 GLY HA2 H 1 3.875 0.02 . 1 . . . . . . . . 5305 1 262 . 1 1 68 68 GLY C C 13 172.352 0.05 . 1 . . . . . . . . 5305 1 263 . 1 1 69 69 GLN N N 15 118.870 0.05 . 1 . . . . . . . . 5305 1 264 . 1 1 69 69 GLN H H 1 8.333 0.02 . 1 . . . . . . . . 5305 1 265 . 1 1 69 69 GLN CA C 13 53.825 0.05 . 1 . . . . . . . . 5305 1 266 . 1 1 69 69 GLN HA H 1 4.267 0.02 . 1 . . . . . . . . 5305 1 267 . 1 1 69 69 GLN CB C 13 27.910 0.05 . 1 . . . . . . . . 5305 1 268 . 1 1 69 69 GLN C C 13 174.271 0.05 . 1 . . . . . . . . 5305 1 269 . 1 1 70 70 GLY N N 15 109.193 0.05 . 1 . . . . . . . . 5305 1 270 . 1 1 70 70 GLY H H 1 8.320 0.02 . 1 . . . . . . . . 5305 1 271 . 1 1 70 70 GLY CA C 13 43.143 0.05 . 1 . . . . . . . . 5305 1 272 . 1 1 70 70 GLY HA2 H 1 3.826 0.02 . 1 . . . . . . . . 5305 1 273 . 1 1 70 70 GLY C C 13 171.408 0.05 . 1 . . . . . . . . 5305 1 274 . 1 1 71 71 GLU N N 15 121.218 0.05 . 1 . . . . . . . . 5305 1 275 . 1 1 71 71 GLU H H 1 8.150 0.02 . 1 . . . . . . . . 5305 1 276 . 1 1 71 71 GLU CA C 13 52.506 0.05 . 1 . . . . . . . . 5305 1 277 . 1 1 71 71 GLU CB C 13 30.647 0.05 . 1 . . . . . . . . 5305 1 278 . 1 1 71 71 GLU C C 13 172.068 0.05 . 1 . . . . . . . . 5305 1 279 . 1 1 72 72 PRO CA C 13 60.707 0.05 . 1 . . . . . . . . 5305 1 280 . 1 1 72 72 PRO HA H 1 4.303 0.02 . 1 . . . . . . . . 5305 1 281 . 1 1 72 72 PRO CB C 13 30.328 0.05 . 1 . . . . . . . . 5305 1 282 . 1 1 72 72 PRO C C 13 173.983 0.05 . 1 . . . . . . . . 5305 1 283 . 1 1 73 73 ALA N N 15 121.850 0.05 . 1 . . . . . . . . 5305 1 284 . 1 1 73 73 ALA H H 1 8.499 0.02 . 1 . . . . . . . . 5305 1 285 . 1 1 73 73 ALA CA C 13 51.715 0.05 . 1 . . . . . . . . 5305 1 286 . 1 1 73 73 ALA HA H 1 4.178 0.02 . 1 . . . . . . . . 5305 1 287 . 1 1 73 73 ALA CB C 13 17.810 0.05 . 1 . . . . . . . . 5305 1 288 . 1 1 73 73 ALA C C 13 175.820 0.05 . 1 . . . . . . . . 5305 1 289 . 1 1 74 74 ARG N N 15 114.614 0.05 . 1 . . . . . . . . 5305 1 290 . 1 1 74 74 ARG H H 1 7.623 0.02 . 1 . . . . . . . . 5305 1 291 . 1 1 74 74 ARG CA C 13 52.243 0.05 . 1 . . . . . . . . 5305 1 292 . 1 1 74 74 ARG HA H 1 4.927 0.02 . 1 . . . . . . . . 5305 1 293 . 1 1 74 74 ARG CB C 13 32.602 0.05 . 1 . . . . . . . . 5305 1 294 . 1 1 74 74 ARG C C 13 172.079 0.05 . 1 . . . . . . . . 5305 1 295 . 1 1 75 75 VAL N N 15 113.065 0.05 . 1 . . . . . . . . 5305 1 296 . 1 1 75 75 VAL H H 1 7.771 0.02 . 1 . . . . . . . . 5305 1 297 . 1 1 75 75 VAL CA C 13 56.792 0.05 . 1 . . . . . . . . 5305 1 298 . 1 1 75 75 VAL HA H 1 3.901 0.02 . 1 . . . . . . . . 5305 1 299 . 1 1 75 75 VAL CB C 13 33.339 0.05 . 1 . . . . . . . . 5305 1 300 . 1 1 75 75 VAL C C 13 169.869 0.05 . 1 . . . . . . . . 5305 1 301 . 1 1 76 76 ARG N N 15 120.001 0.05 . 1 . . . . . . . . 5305 1 302 . 1 1 76 76 ARG H H 1 8.128 0.02 . 1 . . . . . . . . 5305 1 303 . 1 1 76 76 ARG CA C 13 53.166 0.05 . 1 . . . . . . . . 5305 1 304 . 1 1 76 76 ARG HA H 1 4.749 0.02 . 1 . . . . . . . . 5305 1 305 . 1 1 76 76 ARG CB C 13 32.301 0.05 . 1 . . . . . . . . 5305 1 306 . 1 1 76 76 ARG C C 13 173.593 0.05 . 1 . . . . . . . . 5305 1 307 . 1 1 77 77 CYS N N 15 116.925 0.05 . 1 . . . . . . . . 5305 1 308 . 1 1 77 77 CYS H H 1 7.163 0.02 . 1 . . . . . . . . 5305 1 309 . 1 1 77 77 CYS CA C 13 53.759 0.05 . 1 . . . . . . . . 5305 1 310 . 1 1 77 77 CYS HA H 1 5.658 0.02 . 1 . . . . . . . . 5305 1 311 . 1 1 77 77 CYS CB C 13 31.846 0.05 . 1 . . . . . . . . 5305 1 312 . 1 1 77 77 CYS C C 13 171.018 0.05 . 1 . . . . . . . . 5305 1 313 . 1 1 78 78 SER N N 15 115.724 0.05 . 1 . . . . . . . . 5305 1 314 . 1 1 78 78 SER H H 1 9.267 0.02 . 1 . . . . . . . . 5305 1 315 . 1 1 78 78 SER CA C 13 54.221 0.05 . 1 . . . . . . . . 5305 1 316 . 1 1 78 78 SER HA H 1 5.596 0.02 . 1 . . . . . . . . 5305 1 317 . 1 1 78 78 SER CB C 13 64.170 0.05 . 1 . . . . . . . . 5305 1 318 . 1 1 78 78 SER C C 13 170.867 0.05 . 1 . . . . . . . . 5305 1 319 . 1 1 79 79 HIS N N 15 119.313 0.05 . 1 . . . . . . . . 5305 1 320 . 1 1 79 79 HIS H H 1 9.726 0.02 . 1 . . . . . . . . 5305 1 321 . 1 1 79 79 HIS CA C 13 52.374 0.05 . 1 . . . . . . . . 5305 1 322 . 1 1 79 79 HIS HA H 1 6.202 0.02 . 1 . . . . . . . . 5305 1 323 . 1 1 79 79 HIS CB C 13 35.481 0.05 . 1 . . . . . . . . 5305 1 324 . 1 1 79 79 HIS C C 13 169.458 0.05 . 1 . . . . . . . . 5305 1 325 . 1 1 80 80 LEU N N 15 124.437 0.05 . 1 . . . . . . . . 5305 1 326 . 1 1 80 80 LEU H H 1 8.845 0.02 . 1 . . . . . . . . 5305 1 327 . 1 1 80 80 LEU CA C 13 53.166 0.05 . 1 . . . . . . . . 5305 1 328 . 1 1 80 80 LEU HA H 1 4.606 0.02 . 1 . . . . . . . . 5305 1 329 . 1 1 80 80 LEU CB C 13 43.724 0.05 . 1 . . . . . . . . 5305 1 330 . 1 1 80 80 LEU C C 13 171.140 0.05 . 1 . . . . . . . . 5305 1 331 . 1 1 81 81 LEU N N 15 126.604 0.05 . 1 . . . . . . . . 5305 1 332 . 1 1 81 81 LEU H H 1 8.027 0.02 . 1 . . . . . . . . 5305 1 333 . 1 1 81 81 LEU CA C 13 50.792 0.05 . 1 . . . . . . . . 5305 1 334 . 1 1 81 81 LEU HA H 1 4.633 0.02 . 1 . . . . . . . . 5305 1 335 . 1 1 81 81 LEU CB C 13 43.789 0.05 . 1 . . . . . . . . 5305 1 336 . 1 1 81 81 LEU C C 13 171.670 0.05 . 1 . . . . . . . . 5305 1 337 . 1 1 82 82 VAL N N 15 127.505 0.05 . 1 . . . . . . . . 5305 1 338 . 1 1 82 82 VAL H H 1 9.436 0.02 . 1 . . . . . . . . 5305 1 339 . 1 1 82 82 VAL CA C 13 59.569 0.05 . 1 . . . . . . . . 5305 1 340 . 1 1 82 82 VAL HA H 1 4.579 0.02 . 1 . . . . . . . . 5305 1 341 . 1 1 82 82 VAL CB C 13 31.652 0.05 . 1 . . . . . . . . 5305 1 342 . 1 1 82 82 VAL C C 13 174.068 0.05 . 1 . . . . . . . . 5305 1 343 . 1 1 83 83 LYS N N 15 124.798 0.05 . 1 . . . . . . . . 5305 1 344 . 1 1 83 83 LYS H H 1 9.078 0.02 . 1 . . . . . . . . 5305 1 345 . 1 1 83 83 LYS CA C 13 54.880 0.05 . 1 . . . . . . . . 5305 1 346 . 1 1 83 83 LYS HA H 1 4.419 0.02 . 1 . . . . . . . . 5305 1 347 . 1 1 83 83 LYS CB C 13 35.092 0.05 . 1 . . . . . . . . 5305 1 348 . 1 1 83 83 LYS C C 13 171.867 0.05 . 1 . . . . . . . . 5305 1 349 . 1 1 84 84 HIS N N 15 113.375 0.05 . 1 . . . . . . . . 5305 1 350 . 1 1 84 84 HIS H H 1 8.249 0.02 . 1 . . . . . . . . 5305 1 351 . 1 1 84 84 HIS CA C 13 52.857 0.05 . 1 . . . . . . . . 5305 1 352 . 1 1 84 84 HIS HA H 1 4.624 0.02 . 1 . . . . . . . . 5305 1 353 . 1 1 84 84 HIS CB C 13 32.171 0.05 . 1 . . . . . . . . 5305 1 354 . 1 1 84 84 HIS C C 13 174.260 0.05 . 1 . . . . . . . . 5305 1 355 . 1 1 85 85 SER N N 15 113.039 0.05 . 1 . . . . . . . . 5305 1 356 . 1 1 85 85 SER H H 1 9.410 0.02 . 1 . . . . . . . . 5305 1 357 . 1 1 85 85 SER CA C 13 59.234 0.05 . 1 . . . . . . . . 5305 1 358 . 1 1 85 85 SER HA H 1 4.089 0.02 . 1 . . . . . . . . 5305 1 359 . 1 1 85 85 SER CB C 13 61.314 0.05 . 1 . . . . . . . . 5305 1 360 . 1 1 85 85 SER C C 13 173.245 0.05 . 1 . . . . . . . . 5305 1 361 . 1 1 86 86 GLN N N 15 119.683 0.05 . 1 . . . . . . . . 5305 1 362 . 1 1 86 86 GLN H H 1 9.096 0.02 . 1 . . . . . . . . 5305 1 363 . 1 1 86 86 GLN CA C 13 53.166 0.05 . 1 . . . . . . . . 5305 1 364 . 1 1 86 86 GLN HA H 1 4.383 0.02 . 1 . . . . . . . . 5305 1 365 . 1 1 86 86 GLN CB C 13 27.757 0.05 . 1 . . . . . . . . 5305 1 366 . 1 1 86 86 GLN C C 13 174.033 0.05 . 1 . . . . . . . . 5305 1 367 . 1 1 87 87 SER N N 15 120.682 0.05 . 1 . . . . . . . . 5305 1 368 . 1 1 87 87 SER H H 1 7.767 0.02 . 1 . . . . . . . . 5305 1 369 . 1 1 87 87 SER CA C 13 59.693 0.05 . 1 . . . . . . . . 5305 1 370 . 1 1 87 87 SER HA H 1 4.517 0.02 . 1 . . . . . . . . 5305 1 371 . 1 1 87 87 SER CB C 13 62.223 0.05 . 1 . . . . . . . . 5305 1 372 . 1 1 87 87 SER C C 13 172.972 0.05 . 1 . . . . . . . . 5305 1 373 . 1 1 88 88 ARG N N 15 121.179 0.05 . 1 . . . . . . . . 5305 1 374 . 1 1 88 88 ARG H H 1 8.176 0.02 . 1 . . . . . . . . 5305 1 375 . 1 1 88 88 ARG CA C 13 57.144 0.05 . 1 . . . . . . . . 5305 1 376 . 1 1 88 88 ARG HA H 1 4.035 0.02 . 1 . . . . . . . . 5305 1 377 . 1 1 88 88 ARG CB C 13 27.822 0.05 . 1 . . . . . . . . 5305 1 378 . 1 1 88 88 ARG C C 13 174.351 0.05 . 1 . . . . . . . . 5305 1 379 . 1 1 89 89 ARG N N 15 117.561 0.05 . 1 . . . . . . . . 5305 1 380 . 1 1 89 89 ARG H H 1 8.267 0.02 . 1 . . . . . . . . 5305 1 381 . 1 1 89 89 ARG CA C 13 51.254 0.05 . 1 . . . . . . . . 5305 1 382 . 1 1 89 89 ARG HA H 1 3.944 0.02 . 1 . . . . . . . . 5305 1 383 . 1 1 89 89 ARG CB C 13 30.354 0.05 . 1 . . . . . . . . 5305 1 384 . 1 1 89 89 ARG C C 13 173.401 0.05 . 1 . . . . . . . . 5305 1 385 . 1 1 90 90 PRO CA C 13 60.673 0.05 . 1 . . . . . . . . 5305 1 386 . 1 1 90 90 PRO HA H 1 4.374 0.02 . 1 . . . . . . . . 5305 1 387 . 1 1 90 90 PRO CB C 13 25.483 0.05 . 1 . . . . . . . . 5305 1 388 . 1 1 90 90 PRO C C 13 171.555 0.05 . 1 . . . . . . . . 5305 1 389 . 1 1 91 91 SER N N 15 120.332 0.05 . 1 . . . . . . . . 5305 1 390 . 1 1 91 91 SER H H 1 9.039 0.02 . 1 . . . . . . . . 5305 1 391 . 1 1 91 91 SER CA C 13 56.133 0.05 . 1 . . . . . . . . 5305 1 392 . 1 1 91 91 SER HA H 1 4.338 0.02 . 1 . . . . . . . . 5305 1 393 . 1 1 91 91 SER CB C 13 64.040 0.05 . 1 . . . . . . . . 5305 1 394 . 1 1 91 91 SER C C 13 170.011 0.05 . 1 . . . . . . . . 5305 1 395 . 1 1 92 92 SER N N 15 118.140 0.05 . 1 . . . . . . . . 5305 1 396 . 1 1 92 92 SER H H 1 8.882 0.02 . 1 . . . . . . . . 5305 1 397 . 1 1 92 92 SER CA C 13 55.144 0.05 . 1 . . . . . . . . 5305 1 398 . 1 1 92 92 SER HA H 1 4.434 0.02 . 1 . . . . . . . . 5305 1 399 . 1 1 92 92 SER CB C 13 67.091 0.05 . 1 . . . . . . . . 5305 1 400 . 1 1 92 92 SER C C 13 172.276 0.05 . 1 . . . . . . . . 5305 1 401 . 1 1 93 93 TRP N N 15 118.081 0.05 . 1 . . . . . . . . 5305 1 402 . 1 1 93 93 TRP H H 1 8.480 0.02 . 1 . . . . . . . . 5305 1 403 . 1 1 93 93 TRP CA C 13 56.109 0.05 . 1 . . . . . . . . 5305 1 404 . 1 1 93 93 TRP HA H 1 4.312 0.02 . 1 . . . . . . . . 5305 1 405 . 1 1 93 93 TRP CB C 13 25.486 0.05 . 1 . . . . . . . . 5305 1 406 . 1 1 93 93 TRP NE1 N 15 131.936 0.05 . 1 . . . . . . . . 5305 1 407 . 1 1 93 93 TRP HE1 H 1 9.929 0.02 . 1 . . . . . . . . 5305 1 408 . 1 1 93 93 TRP C C 13 174.023 0.05 . 1 . . . . . . . . 5305 1 409 . 1 1 94 94 ARG N N 15 117.036 0.05 . 1 . . . . . . . . 5305 1 410 . 1 1 94 94 ARG H H 1 6.945 0.02 . 1 . . . . . . . . 5305 1 411 . 1 1 94 94 ARG CA C 13 55.210 0.05 . 1 . . . . . . . . 5305 1 412 . 1 1 94 94 ARG HA H 1 4.267 0.02 . 1 . . . . . . . . 5305 1 413 . 1 1 94 94 ARG CB C 13 28.536 0.05 . 1 . . . . . . . . 5305 1 414 . 1 1 94 94 ARG C C 13 174.209 0.05 . 1 . . . . . . . . 5305 1 415 . 1 1 96 96 GLU CA C 13 56.671 0.05 . 1 . . . . . . . . 5305 1 416 . 1 1 96 96 GLU HA H 1 3.991 0.02 . 1 . . . . . . . . 5305 1 417 . 1 1 96 96 GLU CB C 13 28.466 0.05 . 1 . . . . . . . . 5305 1 418 . 1 1 96 96 GLU C C 13 174.307 0.05 . 1 . . . . . . . . 5305 1 419 . 1 1 97 97 LYS N N 15 117.166 0.05 . 1 . . . . . . . . 5305 1 420 . 1 1 97 97 LYS H H 1 7.910 0.02 . 1 . . . . . . . . 5305 1 421 . 1 1 97 97 LYS CA C 13 53.297 0.05 . 1 . . . . . . . . 5305 1 422 . 1 1 97 97 LYS HA H 1 4.597 0.02 . 1 . . . . . . . . 5305 1 423 . 1 1 97 97 LYS CB C 13 32.391 0.05 . 1 . . . . . . . . 5305 1 424 . 1 1 97 97 LYS C C 13 172.170 0.05 . 1 . . . . . . . . 5305 1 425 . 1 1 98 98 ILE N N 15 125.348 0.05 . 1 . . . . . . . . 5305 1 426 . 1 1 98 98 ILE H H 1 7.742 0.02 . 1 . . . . . . . . 5305 1 427 . 1 1 98 98 ILE CA C 13 58.902 0.05 . 1 . . . . . . . . 5305 1 428 . 1 1 98 98 ILE HA H 1 4.169 0.02 . 1 . . . . . . . . 5305 1 429 . 1 1 98 98 ILE CB C 13 35.947 0.05 . 1 . . . . . . . . 5305 1 430 . 1 1 98 98 ILE C C 13 173.287 0.05 . 1 . . . . . . . . 5305 1 431 . 1 1 99 99 THR N N 15 115.610 0.05 . 1 . . . . . . . . 5305 1 432 . 1 1 99 99 THR H H 1 8.107 0.02 . 1 . . . . . . . . 5305 1 433 . 1 1 99 99 THR CA C 13 58.704 0.05 . 1 . . . . . . . . 5305 1 434 . 1 1 99 99 THR HA H 1 4.285 0.02 . 1 . . . . . . . . 5305 1 435 . 1 1 99 99 THR CB C 13 68.336 0.05 . 1 . . . . . . . . 5305 1 436 . 1 1 99 99 THR C C 13 172.862 0.05 . 1 . . . . . . . . 5305 1 437 . 1 1 100 100 ARG N N 15 123.039 0.05 . 1 . . . . . . . . 5305 1 438 . 1 1 100 100 ARG H H 1 7.453 0.02 . 1 . . . . . . . . 5305 1 439 . 1 1 100 100 ARG CA C 13 53.693 0.05 . 1 . . . . . . . . 5305 1 440 . 1 1 100 100 ARG HA H 1 4.535 0.02 . 1 . . . . . . . . 5305 1 441 . 1 1 100 100 ARG CB C 13 29.288 0.05 . 1 . . . . . . . . 5305 1 442 . 1 1 100 100 ARG C C 13 172.276 0.05 . 1 . . . . . . . . 5305 1 443 . 1 1 101 101 THR N N 15 112.833 0.05 . 1 . . . . . . . . 5305 1 444 . 1 1 101 101 THR H H 1 8.899 0.02 . 1 . . . . . . . . 5305 1 445 . 1 1 101 101 THR CA C 13 59.034 0.05 . 1 . . . . . . . . 5305 1 446 . 1 1 101 101 THR HA H 1 4.535 0.02 . 1 . . . . . . . . 5305 1 447 . 1 1 101 101 THR CB C 13 70.017 0.05 . 1 . . . . . . . . 5305 1 448 . 1 1 101 101 THR C C 13 174.110 0.05 . 1 . . . . . . . . 5305 1 449 . 1 1 102 102 LYS N N 15 121.775 0.05 . 1 . . . . . . . . 5305 1 450 . 1 1 102 102 LYS H H 1 8.743 0.02 . 1 . . . . . . . . 5305 1 451 . 1 1 102 102 LYS CA C 13 58.638 0.05 . 1 . . . . . . . . 5305 1 452 . 1 1 102 102 LYS HA H 1 3.821 0.02 . 1 . . . . . . . . 5305 1 453 . 1 1 102 102 LYS CB C 13 30.322 0.05 . 1 . . . . . . . . 5305 1 454 . 1 1 102 102 LYS C C 13 175.472 0.05 . 1 . . . . . . . . 5305 1 455 . 1 1 103 103 GLU N N 15 117.475 0.05 . 1 . . . . . . . . 5305 1 456 . 1 1 103 103 GLU H H 1 8.441 0.02 . 1 . . . . . . . . 5305 1 457 . 1 1 103 103 GLU CA C 13 58.507 0.05 . 1 . . . . . . . . 5305 1 458 . 1 1 103 103 GLU HA H 1 3.839 0.02 . 1 . . . . . . . . 5305 1 459 . 1 1 103 103 GLU CB C 13 27.025 0.05 . 1 . . . . . . . . 5305 1 460 . 1 1 103 103 GLU C C 13 177.515 0.05 . 1 . . . . . . . . 5305 1 461 . 1 1 104 104 GLU N N 15 120.858 0.05 . 1 . . . . . . . . 5305 1 462 . 1 1 104 104 GLU H H 1 7.825 0.02 . 1 . . . . . . . . 5305 1 463 . 1 1 104 104 GLU CA C 13 56.990 0.05 . 1 . . . . . . . . 5305 1 464 . 1 1 104 104 GLU HA H 1 3.901 0.02 . 1 . . . . . . . . 5305 1 465 . 1 1 104 104 GLU CB C 13 28.835 0.05 . 1 . . . . . . . . 5305 1 466 . 1 1 104 104 GLU C C 13 177.628 0.05 . 1 . . . . . . . . 5305 1 467 . 1 1 105 105 ALA N N 15 121.189 0.05 . 1 . . . . . . . . 5305 1 468 . 1 1 105 105 ALA H H 1 8.556 0.02 . 1 . . . . . . . . 5305 1 469 . 1 1 105 105 ALA CA C 13 52.902 0.05 . 1 . . . . . . . . 5305 1 470 . 1 1 105 105 ALA HA H 1 3.884 0.02 . 1 . . . . . . . . 5305 1 471 . 1 1 105 105 ALA CB C 13 17.263 0.05 . 1 . . . . . . . . 5305 1 472 . 1 1 105 105 ALA C C 13 175.774 0.05 . 1 . . . . . . . . 5305 1 473 . 1 1 106 106 LEU N N 15 119.309 0.05 . 1 . . . . . . . . 5305 1 474 . 1 1 106 106 LEU H H 1 8.110 0.02 . 1 . . . . . . . . 5305 1 475 . 1 1 106 106 LEU CA C 13 55.276 0.05 . 1 . . . . . . . . 5305 1 476 . 1 1 106 106 LEU HA H 1 3.830 0.02 . 1 . . . . . . . . 5305 1 477 . 1 1 106 106 LEU CB C 13 39.696 0.05 . 1 . . . . . . . . 5305 1 478 . 1 1 106 106 LEU C C 13 175.411 0.05 . 1 . . . . . . . . 5305 1 479 . 1 1 107 107 GLU N N 15 118.599 0.05 . 1 . . . . . . . . 5305 1 480 . 1 1 107 107 GLU H H 1 7.613 0.02 . 1 . . . . . . . . 5305 1 481 . 1 1 107 107 GLU CA C 13 57.386 0.05 . 1 . . . . . . . . 5305 1 482 . 1 1 107 107 GLU HA H 1 3.964 0.02 . 1 . . . . . . . . 5305 1 483 . 1 1 107 107 GLU CB C 13 27.672 0.05 . 1 . . . . . . . . 5305 1 484 . 1 1 107 107 GLU C C 13 178.088 0.05 . 1 . . . . . . . . 5305 1 485 . 1 1 108 108 LEU N N 15 120.407 0.05 . 1 . . . . . . . . 5305 1 486 . 1 1 108 108 LEU H H 1 7.687 0.02 . 1 . . . . . . . . 5305 1 487 . 1 1 108 108 LEU CA C 13 55.803 0.05 . 1 . . . . . . . . 5305 1 488 . 1 1 108 108 LEU HA H 1 3.572 0.02 . 1 . . . . . . . . 5305 1 489 . 1 1 108 108 LEU CB C 13 39.890 0.05 . 1 . . . . . . . . 5305 1 490 . 1 1 108 108 LEU C C 13 176.305 0.05 . 1 . . . . . . . . 5305 1 491 . 1 1 109 109 ILE N N 15 119.414 0.05 . 1 . . . . . . . . 5305 1 492 . 1 1 109 109 ILE H H 1 7.971 0.02 . 1 . . . . . . . . 5305 1 493 . 1 1 109 109 ILE CA C 13 60.809 0.05 . 1 . . . . . . . . 5305 1 494 . 1 1 109 109 ILE HA H 1 3.598 0.02 . 1 . . . . . . . . 5305 1 495 . 1 1 109 109 ILE CB C 13 33.943 0.05 . 1 . . . . . . . . 5305 1 496 . 1 1 109 109 ILE C C 13 175.261 0.05 . 1 . . . . . . . . 5305 1 497 . 1 1 110 110 ASN N N 15 118.186 0.05 . 1 . . . . . . . . 5305 1 498 . 1 1 110 110 ASN H H 1 8.632 0.02 . 1 . . . . . . . . 5305 1 499 . 1 1 110 110 ASN CA C 13 53.957 0.05 . 1 . . . . . . . . 5305 1 500 . 1 1 110 110 ASN HA H 1 4.445 0.02 . 1 . . . . . . . . 5305 1 501 . 1 1 110 110 ASN CB C 13 36.011 0.05 . 1 . . . . . . . . 5305 1 502 . 1 1 110 110 ASN C C 13 176.880 0.05 . 1 . . . . . . . . 5305 1 503 . 1 1 111 111 GLY N N 15 109.308 0.05 . 1 . . . . . . . . 5305 1 504 . 1 1 111 111 GLY H H 1 7.868 0.02 . 1 . . . . . . . . 5305 1 505 . 1 1 111 111 GLY CA C 13 44.726 0.05 . 1 . . . . . . . . 5305 1 506 . 1 1 111 111 GLY HA2 H 1 3.794 0.02 . 1 . . . . . . . . 5305 1 507 . 1 1 111 111 GLY C C 13 174.548 0.05 . 1 . . . . . . . . 5305 1 508 . 1 1 112 112 TYR N N 15 122.347 0.05 . 1 . . . . . . . . 5305 1 509 . 1 1 112 112 TYR H H 1 8.024 0.02 . 1 . . . . . . . . 5305 1 510 . 1 1 112 112 TYR CA C 13 57.056 0.05 . 1 . . . . . . . . 5305 1 511 . 1 1 112 112 TYR HA H 1 4.356 0.02 . 1 . . . . . . . . 5305 1 512 . 1 1 112 112 TYR CB C 13 34.524 0.05 . 1 . . . . . . . . 5305 1 513 . 1 1 112 112 TYR C C 13 175.922 0.05 . 1 . . . . . . . . 5305 1 514 . 1 1 113 113 ILE N N 15 118.158 0.05 . 1 . . . . . . . . 5305 1 515 . 1 1 113 113 ILE H H 1 8.552 0.02 . 1 . . . . . . . . 5305 1 516 . 1 1 113 113 ILE CA C 13 64.968 0.05 . 1 . . . . . . . . 5305 1 517 . 1 1 113 113 ILE HA H 1 3.456 0.02 . 1 . . . . . . . . 5305 1 518 . 1 1 113 113 ILE CB C 13 36.787 0.05 . 1 . . . . . . . . 5305 1 519 . 1 1 113 113 ILE C C 13 175.641 0.05 . 1 . . . . . . . . 5305 1 520 . 1 1 114 114 GLN N N 15 116.818 0.05 . 1 . . . . . . . . 5305 1 521 . 1 1 114 114 GLN H H 1 7.731 0.02 . 1 . . . . . . . . 5305 1 522 . 1 1 114 114 GLN CA C 13 57.056 0.05 . 1 . . . . . . . . 5305 1 523 . 1 1 114 114 GLN HA H 1 3.991 0.02 . 1 . . . . . . . . 5305 1 524 . 1 1 114 114 GLN CB C 13 26.443 0.05 . 1 . . . . . . . . 5305 1 525 . 1 1 114 114 GLN C C 13 176.977 0.05 . 1 . . . . . . . . 5305 1 526 . 1 1 115 115 LYS N N 15 119.354 0.05 . 1 . . . . . . . . 5305 1 527 . 1 1 115 115 LYS H H 1 7.972 0.02 . 1 . . . . . . . . 5305 1 528 . 1 1 115 115 LYS CA C 13 57.590 0.05 . 1 . . . . . . . . 5305 1 529 . 1 1 115 115 LYS HA H 1 4.267 0.02 . 1 . . . . . . . . 5305 1 530 . 1 1 115 115 LYS CB C 13 32.068 0.05 . 1 . . . . . . . . 5305 1 531 . 1 1 115 115 LYS C C 13 176.175 0.05 . 1 . . . . . . . . 5305 1 532 . 1 1 116 116 ILE N N 15 119.353 0.05 . 1 . . . . . . . . 5305 1 533 . 1 1 116 116 ILE H H 1 8.075 0.02 . 1 . . . . . . . . 5305 1 534 . 1 1 116 116 ILE CA C 13 61.788 0.05 . 1 . . . . . . . . 5305 1 535 . 1 1 116 116 ILE HA H 1 4.240 0.02 . 1 . . . . . . . . 5305 1 536 . 1 1 116 116 ILE CB C 13 37.498 0.05 . 1 . . . . . . . . 5305 1 537 . 1 1 116 116 ILE C C 13 178.960 0.05 . 1 . . . . . . . . 5305 1 538 . 1 1 117 117 LYS N N 15 120.383 0.05 . 1 . . . . . . . . 5305 1 539 . 1 1 117 117 LYS H H 1 8.961 0.02 . 1 . . . . . . . . 5305 1 540 . 1 1 117 117 LYS CA C 13 58.527 0.05 . 1 . . . . . . . . 5305 1 541 . 1 1 117 117 LYS HA H 1 4.044 0.02 . 1 . . . . . . . . 5305 1 542 . 1 1 117 117 LYS CB C 13 31.033 0.05 . 1 . . . . . . . . 5305 1 543 . 1 1 117 117 LYS C C 13 176.696 0.05 . 1 . . . . . . . . 5305 1 544 . 1 1 118 118 SER N N 15 110.741 0.05 . 1 . . . . . . . . 5305 1 545 . 1 1 118 118 SER H H 1 8.087 0.02 . 1 . . . . . . . . 5305 1 546 . 1 1 118 118 SER CA C 13 57.517 0.05 . 1 . . . . . . . . 5305 1 547 . 1 1 118 118 SER HA H 1 4.035 0.02 . 1 . . . . . . . . 5305 1 548 . 1 1 118 118 SER CB C 13 62.424 0.05 . 1 . . . . . . . . 5305 1 549 . 1 1 118 118 SER C C 13 173.433 0.05 . 1 . . . . . . . . 5305 1 550 . 1 1 119 119 GLY N N 15 109.515 0.05 . 1 . . . . . . . . 5305 1 551 . 1 1 119 119 GLY H H 1 7.734 0.02 . 1 . . . . . . . . 5305 1 552 . 1 1 119 119 GLY CA C 13 43.671 0.05 . 1 . . . . . . . . 5305 1 553 . 1 1 119 119 GLY HA2 H 1 3.108 0.02 . 1 . . . . . . . . 5305 1 554 . 1 1 119 119 GLY HA3 H 1 3.019 0.02 . 1 . . . . . . . . 5305 1 555 . 1 1 119 119 GLY C C 13 172.167 0.05 . 1 . . . . . . . . 5305 1 556 . 1 1 120 120 GLU N N 15 120.937 0.05 . 1 . . . . . . . . 5305 1 557 . 1 1 120 120 GLU H H 1 8.175 0.02 . 1 . . . . . . . . 5305 1 558 . 1 1 120 120 GLU CA C 13 57.109 0.05 . 1 . . . . . . . . 5305 1 559 . 1 1 120 120 GLU HA H 1 3.964 0.02 . 1 . . . . . . . . 5305 1 560 . 1 1 120 120 GLU CB C 13 28.940 0.05 . 1 . . . . . . . . 5305 1 561 . 1 1 120 120 GLU C C 13 174.417 0.05 . 1 . . . . . . . . 5305 1 562 . 1 1 121 121 GLU N N 15 113.439 0.05 . 1 . . . . . . . . 5305 1 563 . 1 1 121 121 GLU H H 1 7.297 0.02 . 1 . . . . . . . . 5305 1 564 . 1 1 121 121 GLU CA C 13 52.111 0.05 . 1 . . . . . . . . 5305 1 565 . 1 1 121 121 GLU HA H 1 4.588 0.02 . 1 . . . . . . . . 5305 1 566 . 1 1 121 121 GLU CB C 13 32.675 0.05 . 1 . . . . . . . . 5305 1 567 . 1 1 121 121 GLU C C 13 172.026 0.05 . 1 . . . . . . . . 5305 1 568 . 1 1 122 122 ASP N N 15 117.719 0.05 . 1 . . . . . . . . 5305 1 569 . 1 1 122 122 ASP H H 1 8.259 0.02 . 1 . . . . . . . . 5305 1 570 . 1 1 122 122 ASP CA C 13 51.077 0.05 . 1 . . . . . . . . 5305 1 571 . 1 1 122 122 ASP HA H 1 4.829 0.02 . 1 . . . . . . . . 5305 1 572 . 1 1 122 122 ASP CB C 13 41.497 0.05 . 1 . . . . . . . . 5305 1 573 . 1 1 122 122 ASP C C 13 173.336 0.05 . 1 . . . . . . . . 5305 1 574 . 1 1 123 123 PHE N N 15 121.294 0.05 . 1 . . . . . . . . 5305 1 575 . 1 1 123 123 PHE H H 1 8.994 0.02 . 1 . . . . . . . . 5305 1 576 . 1 1 123 123 PHE CA C 13 60.688 0.05 . 1 . . . . . . . . 5305 1 577 . 1 1 123 123 PHE HA H 1 3.572 0.02 . 1 . . . . . . . . 5305 1 578 . 1 1 123 123 PHE CB C 13 41.773 0.05 . 1 . . . . . . . . 5305 1 579 . 1 1 123 123 PHE C C 13 174.305 0.05 . 1 . . . . . . . . 5305 1 580 . 1 1 124 124 GLU N N 15 115.769 0.05 . 1 . . . . . . . . 5305 1 581 . 1 1 124 124 GLU H H 1 8.951 0.02 . 1 . . . . . . . . 5305 1 582 . 1 1 124 124 GLU CA C 13 58.411 0.05 . 1 . . . . . . . . 5305 1 583 . 1 1 124 124 GLU HA H 1 3.777 0.02 . 1 . . . . . . . . 5305 1 584 . 1 1 124 124 GLU CB C 13 26.945 0.05 . 1 . . . . . . . . 5305 1 585 . 1 1 124 124 GLU C C 13 173.065 0.05 . 1 . . . . . . . . 5305 1 586 . 1 1 125 125 SER N N 15 115.087 0.05 . 1 . . . . . . . . 5305 1 587 . 1 1 125 125 SER H H 1 7.964 0.02 . 1 . . . . . . . . 5305 1 588 . 1 1 125 125 SER CA C 13 58.920 0.05 . 1 . . . . . . . . 5305 1 589 . 1 1 125 125 SER HA H 1 3.946 0.02 . 1 . . . . . . . . 5305 1 590 . 1 1 125 125 SER CB C 13 60.576 0.05 . 1 . . . . . . . . 5305 1 591 . 1 1 125 125 SER C C 13 175.724 0.05 . 1 . . . . . . . . 5305 1 592 . 1 1 126 126 LEU N N 15 119.956 0.05 . 1 . . . . . . . . 5305 1 593 . 1 1 126 126 LEU H H 1 7.592 0.02 . 1 . . . . . . . . 5305 1 594 . 1 1 126 126 LEU CA C 13 55.342 0.05 . 1 . . . . . . . . 5305 1 595 . 1 1 126 126 LEU HA H 1 3.937 0.02 . 1 . . . . . . . . 5305 1 596 . 1 1 126 126 LEU CB C 13 40.015 0.05 . 1 . . . . . . . . 5305 1 597 . 1 1 126 126 LEU C C 13 176.517 0.05 . 1 . . . . . . . . 5305 1 598 . 1 1 127 127 ALA N N 15 121.790 0.05 . 1 . . . . . . . . 5305 1 599 . 1 1 127 127 ALA H H 1 8.688 0.02 . 1 . . . . . . . . 5305 1 600 . 1 1 127 127 ALA CA C 13 53.627 0.05 . 1 . . . . . . . . 5305 1 601 . 1 1 127 127 ALA HA H 1 3.589 0.02 . 1 . . . . . . . . 5305 1 602 . 1 1 127 127 ALA CB C 13 15.482 0.05 . 1 . . . . . . . . 5305 1 603 . 1 1 127 127 ALA C C 13 176.577 0.05 . 1 . . . . . . . . 5305 1 604 . 1 1 128 128 SER N N 15 107.638 0.05 . 1 . . . . . . . . 5305 1 605 . 1 1 128 128 SER H H 1 7.611 0.02 . 1 . . . . . . . . 5305 1 606 . 1 1 128 128 SER CA C 13 59.100 0.05 . 1 . . . . . . . . 5305 1 607 . 1 1 128 128 SER HA H 1 3.884 0.02 . 1 . . . . . . . . 5305 1 608 . 1 1 128 128 SER CB C 13 61.909 0.05 . 1 . . . . . . . . 5305 1 609 . 1 1 128 128 SER C C 13 172.545 0.05 . 1 . . . . . . . . 5305 1 610 . 1 1 129 129 GLN N N 15 114.270 0.05 . 1 . . . . . . . . 5305 1 611 . 1 1 129 129 GLN H H 1 6.787 0.02 . 1 . . . . . . . . 5305 1 612 . 1 1 129 129 GLN CA C 13 55.473 0.05 . 1 . . . . . . . . 5305 1 613 . 1 1 129 129 GLN HA H 1 4.080 0.02 . 1 . . . . . . . . 5305 1 614 . 1 1 129 129 GLN CB C 13 29.648 0.05 . 1 . . . . . . . . 5305 1 615 . 1 1 129 129 GLN C C 13 175.381 0.05 . 1 . . . . . . . . 5305 1 616 . 1 1 130 130 PHE N N 15 111.877 0.05 . 1 . . . . . . . . 5305 1 617 . 1 1 130 130 PHE H H 1 8.048 0.02 . 1 . . . . . . . . 5305 1 618 . 1 1 130 130 PHE CA C 13 55.342 0.05 . 1 . . . . . . . . 5305 1 619 . 1 1 130 130 PHE HA H 1 4.677 0.02 . 1 . . . . . . . . 5305 1 620 . 1 1 130 130 PHE CB C 13 39.694 0.05 . 1 . . . . . . . . 5305 1 621 . 1 1 130 130 PHE C C 13 172.685 0.05 . 1 . . . . . . . . 5305 1 622 . 1 1 131 131 SER N N 15 110.522 0.05 . 1 . . . . . . . . 5305 1 623 . 1 1 131 131 SER H H 1 7.745 0.02 . 1 . . . . . . . . 5305 1 624 . 1 1 131 131 SER CA C 13 55.276 0.05 . 1 . . . . . . . . 5305 1 625 . 1 1 131 131 SER HA H 1 4.557 0.02 . 1 . . . . . . . . 5305 1 626 . 1 1 131 131 SER CB C 13 64.098 0.05 . 1 . . . . . . . . 5305 1 627 . 1 1 131 131 SER C C 13 173.548 0.05 . 1 . . . . . . . . 5305 1 628 . 1 1 132 132 ASP N N 15 124.016 0.05 . 1 . . . . . . . . 5305 1 629 . 1 1 132 132 ASP H H 1 9.841 0.02 . 1 . . . . . . . . 5305 1 630 . 1 1 132 132 ASP CA C 13 54.353 0.05 . 1 . . . . . . . . 5305 1 631 . 1 1 132 132 ASP HA H 1 4.725 0.02 . 1 . . . . . . . . 5305 1 632 . 1 1 132 132 ASP CB C 13 41.947 0.05 . 1 . . . . . . . . 5305 1 633 . 1 1 132 132 ASP C C 13 172.594 0.05 . 1 . . . . . . . . 5305 1 634 . 1 1 133 133 CYS N N 15 122.744 0.05 . 1 . . . . . . . . 5305 1 635 . 1 1 133 133 CYS H H 1 8.038 0.02 . 1 . . . . . . . . 5305 1 636 . 1 1 133 133 CYS CA C 13 57.887 0.05 . 1 . . . . . . . . 5305 1 637 . 1 1 133 133 CYS HA H 1 4.499 0.02 . 1 . . . . . . . . 5305 1 638 . 1 1 133 133 CYS CB C 13 27.717 0.05 . 1 . . . . . . . . 5305 1 639 . 1 1 133 133 CYS C C 13 174.553 0.05 . 1 . . . . . . . . 5305 1 640 . 1 1 134 134 SER N N 15 126.573 0.05 . 1 . . . . . . . . 5305 1 641 . 1 1 134 134 SER H H 1 8.802 0.02 . 1 . . . . . . . . 5305 1 642 . 1 1 134 134 SER CA C 13 60.353 0.05 . 1 . . . . . . . . 5305 1 643 . 1 1 134 134 SER HA H 1 3.982 0.02 . 1 . . . . . . . . 5305 1 644 . 1 1 134 134 SER CB C 13 60.353 0.05 . 1 . . . . . . . . 5305 1 645 . 1 1 134 134 SER C C 13 173.980 0.05 . 1 . . . . . . . . 5305 1 646 . 1 1 135 135 SER N N 15 122.798 0.05 . 1 . . . . . . . . 5305 1 647 . 1 1 135 135 SER H H 1 9.803 0.02 . 1 . . . . . . . . 5305 1 648 . 1 1 135 135 SER CA C 13 59.364 0.05 . 1 . . . . . . . . 5305 1 649 . 1 1 135 135 SER HA H 1 3.928 0.02 . 1 . . . . . . . . 5305 1 650 . 1 1 135 135 SER CB C 13 61.265 0.05 . 1 . . . . . . . . 5305 1 651 . 1 1 135 135 SER C C 13 174.915 0.05 . 1 . . . . . . . . 5305 1 652 . 1 1 136 136 ALA N N 15 131.461 0.05 . 1 . . . . . . . . 5305 1 653 . 1 1 136 136 ALA H H 1 8.506 0.02 . 1 . . . . . . . . 5305 1 654 . 1 1 136 136 ALA CA C 13 54.677 0.05 . 1 . . . . . . . . 5305 1 655 . 1 1 136 136 ALA HA H 1 3.723 0.02 . 1 . . . . . . . . 5305 1 656 . 1 1 136 136 ALA CB C 13 18.637 0.05 . 1 . . . . . . . . 5305 1 657 . 1 1 136 136 ALA C C 13 177.789 0.05 . 1 . . . . . . . . 5305 1 658 . 1 1 137 137 LYS N N 15 113.246 0.05 . 1 . . . . . . . . 5305 1 659 . 1 1 137 137 LYS H H 1 6.982 0.02 . 1 . . . . . . . . 5305 1 660 . 1 1 137 137 LYS CA C 13 55.539 0.05 . 1 . . . . . . . . 5305 1 661 . 1 1 137 137 LYS HA H 1 3.928 0.02 . 1 . . . . . . . . 5305 1 662 . 1 1 137 137 LYS CB C 13 29.970 0.05 . 1 . . . . . . . . 5305 1 663 . 1 1 137 137 LYS C C 13 174.275 0.05 . 1 . . . . . . . . 5305 1 664 . 1 1 138 138 ALA N N 15 123.460 0.05 . 1 . . . . . . . . 5305 1 665 . 1 1 138 138 ALA H H 1 7.671 0.02 . 1 . . . . . . . . 5305 1 666 . 1 1 138 138 ALA CA C 13 48.814 0.05 . 1 . . . . . . . . 5305 1 667 . 1 1 138 138 ALA HA H 1 4.651 0.02 . 1 . . . . . . . . 5305 1 668 . 1 1 138 138 ALA CB C 13 16.963 0.05 . 1 . . . . . . . . 5305 1 669 . 1 1 138 138 ALA C C 13 175.032 0.05 . 1 . . . . . . . . 5305 1 670 . 1 1 139 139 ARG N N 15 114.459 0.05 . 1 . . . . . . . . 5305 1 671 . 1 1 139 139 ARG H H 1 7.978 0.02 . 1 . . . . . . . . 5305 1 672 . 1 1 139 139 ARG CA C 13 55.605 0.05 . 1 . . . . . . . . 5305 1 673 . 1 1 139 139 ARG HA H 1 4.327 0.02 . 1 . . . . . . . . 5305 1 674 . 1 1 139 139 ARG CB C 13 25.270 0.05 . 1 . . . . . . . . 5305 1 675 . 1 1 139 139 ARG C C 13 172.503 0.05 . 1 . . . . . . . . 5305 1 676 . 1 1 140 140 GLY N N 15 102.634 0.05 . 1 . . . . . . . . 5305 1 677 . 1 1 140 140 GLY H H 1 8.257 0.02 . 1 . . . . . . . . 5305 1 678 . 1 1 140 140 GLY CA C 13 42.945 0.05 . 1 . . . . . . . . 5305 1 679 . 1 1 140 140 GLY HA2 H 1 4.365 0.02 . 1 . . . . . . . . 5305 1 680 . 1 1 140 140 GLY HA3 H 1 3.750 0.02 . 1 . . . . . . . . 5305 1 681 . 1 1 140 140 GLY C C 13 171.503 0.05 . 1 . . . . . . . . 5305 1 682 . 1 1 141 141 ASP N N 15 117.829 0.05 . 1 . . . . . . . . 5305 1 683 . 1 1 141 141 ASP H H 1 7.079 0.02 . 1 . . . . . . . . 5305 1 684 . 1 1 141 141 ASP CA C 13 53.759 0.05 . 1 . . . . . . . . 5305 1 685 . 1 1 141 141 ASP HA H 1 4.713 0.02 . 1 . . . . . . . . 5305 1 686 . 1 1 141 141 ASP CB C 13 40.466 0.05 . 1 . . . . . . . . 5305 1 687 . 1 1 141 141 ASP C C 13 173.230 0.05 . 1 . . . . . . . . 5305 1 688 . 1 1 142 142 LEU N N 15 125.105 0.05 . 1 . . . . . . . . 5305 1 689 . 1 1 142 142 LEU H H 1 8.730 0.02 . 1 . . . . . . . . 5305 1 690 . 1 1 142 142 LEU CA C 13 52.704 0.05 . 1 . . . . . . . . 5305 1 691 . 1 1 142 142 LEU CB C 13 42.462 0.05 . 1 . . . . . . . . 5305 1 692 . 1 1 142 142 LEU C C 13 174.563 0.05 . 1 . . . . . . . . 5305 1 693 . 1 1 143 143 GLY N N 15 108.051 0.05 . 1 . . . . . . . . 5305 1 694 . 1 1 143 143 GLY H H 1 8.211 0.02 . 1 . . . . . . . . 5305 1 695 . 1 1 143 143 GLY CA C 13 43.473 0.05 . 1 . . . . . . . . 5305 1 696 . 1 1 143 143 GLY HA2 H 1 4.187 0.02 . 1 . . . . . . . . 5305 1 697 . 1 1 143 143 GLY HA3 H 1 4.545 0.02 . 1 . . . . . . . . 5305 1 698 . 1 1 143 143 GLY C C 13 168.686 0.05 . 1 . . . . . . . . 5305 1 699 . 1 1 144 144 ALA N N 15 118.582 0.05 . 1 . . . . . . . . 5305 1 700 . 1 1 144 144 ALA H H 1 7.997 0.02 . 1 . . . . . . . . 5305 1 701 . 1 1 144 144 ALA CA C 13 48.524 0.05 . 1 . . . . . . . . 5305 1 702 . 1 1 144 144 ALA HA H 1 5.221 0.02 . 1 . . . . . . . . 5305 1 703 . 1 1 144 144 ALA CB C 13 18.573 0.05 . 1 . . . . . . . . 5305 1 704 . 1 1 144 144 ALA C C 13 176.714 0.05 . 1 . . . . . . . . 5305 1 705 . 1 1 145 145 PHE N N 15 116.983 0.05 . 1 . . . . . . . . 5305 1 706 . 1 1 145 145 PHE H H 1 8.823 0.02 . 1 . . . . . . . . 5305 1 707 . 1 1 145 145 PHE CA C 13 54.023 0.05 . 1 . . . . . . . . 5305 1 708 . 1 1 145 145 PHE HA H 1 5.016 0.02 . 1 . . . . . . . . 5305 1 709 . 1 1 145 145 PHE CB C 13 39.178 0.05 . 1 . . . . . . . . 5305 1 710 . 1 1 145 145 PHE C C 13 170.503 0.05 . 1 . . . . . . . . 5305 1 711 . 1 1 146 146 SER N N 15 113.091 0.05 . 1 . . . . . . . . 5305 1 712 . 1 1 146 146 SER H H 1 8.353 0.02 . 1 . . . . . . . . 5305 1 713 . 1 1 146 146 SER CA C 13 54.418 0.05 . 1 . . . . . . . . 5305 1 714 . 1 1 146 146 SER HA H 1 4.035 0.02 . 1 . . . . . . . . 5305 1 715 . 1 1 146 146 SER CB C 13 64.731 0.05 . 1 . . . . . . . . 5305 1 716 . 1 1 146 146 SER C C 13 172.821 0.05 . 1 . . . . . . . . 5305 1 717 . 1 1 147 147 ARG N N 15 120.560 0.05 . 1 . . . . . . . . 5305 1 718 . 1 1 147 147 ARG H H 1 8.801 0.02 . 1 . . . . . . . . 5305 1 719 . 1 1 147 147 ARG CA C 13 56.726 0.05 . 1 . . . . . . . . 5305 1 720 . 1 1 147 147 ARG HA H 1 3.901 0.02 . 1 . . . . . . . . 5305 1 721 . 1 1 147 147 ARG CB C 13 28.576 0.05 . 1 . . . . . . . . 5305 1 722 . 1 1 147 147 ARG C C 13 175.572 0.05 . 1 . . . . . . . . 5305 1 723 . 1 1 148 148 GLY N N 15 111.852 0.05 . 1 . . . . . . . . 5305 1 724 . 1 1 148 148 GLY H H 1 10.215 0.02 . 1 . . . . . . . . 5305 1 725 . 1 1 148 148 GLY CA C 13 43.473 0.05 . 1 . . . . . . . . 5305 1 726 . 1 1 148 148 GLY HA2 H 1 4.285 0.02 . 1 . . . . . . . . 5305 1 727 . 1 1 148 148 GLY HA3 H 1 3.750 0.02 . 1 . . . . . . . . 5305 1 728 . 1 1 148 148 GLY C C 13 172.260 0.05 . 1 . . . . . . . . 5305 1 729 . 1 1 149 149 GLN N N 15 118.204 0.05 . 1 . . . . . . . . 5305 1 730 . 1 1 149 149 GLN H H 1 7.800 0.02 . 1 . . . . . . . . 5305 1 731 . 1 1 149 149 GLN CA C 13 55.803 0.05 . 1 . . . . . . . . 5305 1 732 . 1 1 149 149 GLN HA H 1 4.374 0.02 . 1 . . . . . . . . 5305 1 733 . 1 1 149 149 GLN CB C 13 30.301 0.05 . 1 . . . . . . . . 5305 1 734 . 1 1 149 149 GLN C C 13 173.820 0.05 . 1 . . . . . . . . 5305 1 735 . 1 1 150 150 MET N N 15 117.433 0.05 . 1 . . . . . . . . 5305 1 736 . 1 1 150 150 MET H H 1 8.993 0.02 . 1 . . . . . . . . 5305 1 737 . 1 1 150 150 MET CA C 13 50.396 0.05 . 1 . . . . . . . . 5305 1 738 . 1 1 150 150 MET HA H 1 4.526 0.02 . 1 . . . . . . . . 5305 1 739 . 1 1 150 150 MET CB C 13 32.154 0.05 . 1 . . . . . . . . 5305 1 740 . 1 1 150 150 MET C C 13 173.290 0.05 . 1 . . . . . . . . 5305 1 741 . 1 1 151 151 GLN N N 15 117.551 0.05 . 1 . . . . . . . . 5305 1 742 . 1 1 151 151 GLN H H 1 8.372 0.02 . 1 . . . . . . . . 5305 1 743 . 1 1 151 151 GLN CA C 13 55.645 0.05 . 1 . . . . . . . . 5305 1 744 . 1 1 151 151 GLN HA H 1 4.160 0.02 . 1 . . . . . . . . 5305 1 745 . 1 1 151 151 GLN CB C 13 28.576 0.05 . 1 . . . . . . . . 5305 1 746 . 1 1 151 151 GLN C C 13 176.395 0.05 . 1 . . . . . . . . 5305 1 747 . 1 1 152 152 LYS N N 15 125.469 0.05 . 1 . . . . . . . . 5305 1 748 . 1 1 152 152 LYS H H 1 9.087 0.02 . 1 . . . . . . . . 5305 1 749 . 1 1 152 152 LYS CA C 13 59.367 0.05 . 1 . . . . . . . . 5305 1 750 . 1 1 152 152 LYS HA H 1 4.204 0.02 . 1 . . . . . . . . 5305 1 751 . 1 1 152 152 LYS CB C 13 28.640 0.05 . 1 . . . . . . . . 5305 1 752 . 1 1 152 152 LYS C C 13 171.673 0.05 . 1 . . . . . . . . 5305 1 753 . 1 1 153 153 PRO CA C 13 63.721 0.05 . 1 . . . . . . . . 5305 1 754 . 1 1 153 153 PRO HA H 1 4.490 0.02 . 1 . . . . . . . . 5305 1 755 . 1 1 153 153 PRO CB C 13 29.172 0.05 . 1 . . . . . . . . 5305 1 756 . 1 1 153 153 PRO C C 13 177.842 0.05 . 1 . . . . . . . . 5305 1 757 . 1 1 154 154 PHE N N 15 115.363 0.05 . 1 . . . . . . . . 5305 1 758 . 1 1 154 154 PHE H H 1 6.858 0.02 . 1 . . . . . . . . 5305 1 759 . 1 1 154 154 PHE CA C 13 58.662 0.05 . 1 . . . . . . . . 5305 1 760 . 1 1 154 154 PHE HA H 1 3.598 0.02 . 1 . . . . . . . . 5305 1 761 . 1 1 154 154 PHE CB C 13 38.797 0.05 . 1 . . . . . . . . 5305 1 762 . 1 1 154 154 PHE C C 13 176.044 0.05 . 1 . . . . . . . . 5305 1 763 . 1 1 155 155 GLU N N 15 122.257 0.05 . 1 . . . . . . . . 5305 1 764 . 1 1 155 155 GLU H H 1 8.672 0.02 . 1 . . . . . . . . 5305 1 765 . 1 1 155 155 GLU CA C 13 58.726 0.05 . 1 . . . . . . . . 5305 1 766 . 1 1 155 155 GLU HA H 1 4.026 0.02 . 1 . . . . . . . . 5305 1 767 . 1 1 155 155 GLU CB C 13 29.087 0.05 . 1 . . . . . . . . 5305 1 768 . 1 1 155 155 GLU C C 13 175.143 0.05 . 1 . . . . . . . . 5305 1 769 . 1 1 156 156 ASP N N 15 117.938 0.05 . 1 . . . . . . . . 5305 1 770 . 1 1 156 156 ASP H H 1 9.078 0.02 . 1 . . . . . . . . 5305 1 771 . 1 1 156 156 ASP CA C 13 55.596 0.05 . 1 . . . . . . . . 5305 1 772 . 1 1 156 156 ASP HA H 1 4.374 0.02 . 1 . . . . . . . . 5305 1 773 . 1 1 156 156 ASP CB C 13 38.030 0.05 . 1 . . . . . . . . 5305 1 774 . 1 1 156 156 ASP C C 13 176.895 0.05 . 1 . . . . . . . . 5305 1 775 . 1 1 157 157 ALA N N 15 117.816 0.05 . 1 . . . . . . . . 5305 1 776 . 1 1 157 157 ALA H H 1 7.026 0.02 . 1 . . . . . . . . 5305 1 777 . 1 1 157 157 ALA CA C 13 52.638 0.05 . 1 . . . . . . . . 5305 1 778 . 1 1 157 157 ALA HA H 1 4.080 0.02 . 1 . . . . . . . . 5305 1 779 . 1 1 157 157 ALA CB C 13 18.315 0.05 . 1 . . . . . . . . 5305 1 780 . 1 1 157 157 ALA C C 13 176.744 0.05 . 1 . . . . . . . . 5305 1 781 . 1 1 158 158 SER N N 15 112.742 0.05 . 1 . . . . . . . . 5305 1 782 . 1 1 158 158 SER H H 1 7.834 0.02 . 1 . . . . . . . . 5305 1 783 . 1 1 158 158 SER CA C 13 61.276 0.05 . 1 . . . . . . . . 5305 1 784 . 1 1 158 158 SER HA H 1 4.214 0.02 . 1 . . . . . . . . 5305 1 785 . 1 1 158 158 SER CB C 13 61.276 0.05 . 1 . . . . . . . . 5305 1 786 . 1 1 158 158 SER C C 13 172.378 0.05 . 1 . . . . . . . . 5305 1 787 . 1 1 159 159 PHE N N 15 113.749 0.05 . 1 . . . . . . . . 5305 1 788 . 1 1 159 159 PHE H H 1 8.084 0.02 . 1 . . . . . . . . 5305 1 789 . 1 1 159 159 PHE CA C 13 59.298 0.05 . 1 . . . . . . . . 5305 1 790 . 1 1 159 159 PHE HA H 1 3.803 0.02 . 1 . . . . . . . . 5305 1 791 . 1 1 159 159 PHE CB C 13 37.592 0.05 . 1 . . . . . . . . 5305 1 792 . 1 1 159 159 PHE C C 13 173.617 0.05 . 1 . . . . . . . . 5305 1 793 . 1 1 160 160 ALA N N 15 118.718 0.05 . 1 . . . . . . . . 5305 1 794 . 1 1 160 160 ALA H H 1 6.980 0.02 . 1 . . . . . . . . 5305 1 795 . 1 1 160 160 ALA CA C 13 50.001 0.05 . 1 . . . . . . . . 5305 1 796 . 1 1 160 160 ALA HA H 1 4.365 0.02 . 1 . . . . . . . . 5305 1 797 . 1 1 160 160 ALA CB C 13 18.252 0.05 . 1 . . . . . . . . 5305 1 798 . 1 1 160 160 ALA C C 13 175.729 0.05 . 1 . . . . . . . . 5305 1 799 . 1 1 161 161 LEU N N 15 119.745 0.05 . 1 . . . . . . . . 5305 1 800 . 1 1 161 161 LEU H H 1 6.874 0.02 . 1 . . . . . . . . 5305 1 801 . 1 1 161 161 LEU CA C 13 52.770 0.05 . 1 . . . . . . . . 5305 1 802 . 1 1 161 161 LEU HA H 1 4.187 0.02 . 1 . . . . . . . . 5305 1 803 . 1 1 161 161 LEU CB C 13 41.536 0.05 . 1 . . . . . . . . 5305 1 804 . 1 1 161 161 LEU C C 13 175.365 0.05 . 1 . . . . . . . . 5305 1 805 . 1 1 162 162 ARG N N 15 121.234 0.05 . 1 . . . . . . . . 5305 1 806 . 1 1 162 162 ARG H H 1 8.815 0.02 . 1 . . . . . . . . 5305 1 807 . 1 1 162 162 ARG CA C 13 52.902 0.05 . 1 . . . . . . . . 5305 1 808 . 1 1 162 162 ARG HA H 1 4.312 0.02 . 1 . . . . . . . . 5305 1 809 . 1 1 162 162 ARG CB C 13 29.194 0.05 . 1 . . . . . . . . 5305 1 810 . 1 1 162 162 ARG C C 13 174.699 0.05 . 1 . . . . . . . . 5305 1 811 . 1 1 163 163 THR N N 15 115.918 0.05 . 1 . . . . . . . . 5305 1 812 . 1 1 163 163 THR H H 1 8.415 0.02 . 1 . . . . . . . . 5305 1 813 . 1 1 163 163 THR CA C 13 63.913 0.05 . 1 . . . . . . . . 5305 1 814 . 1 1 163 163 THR HA H 1 3.803 0.02 . 1 . . . . . . . . 5305 1 815 . 1 1 163 163 THR CB C 13 65.902 0.05 . 1 . . . . . . . . 5305 1 816 . 1 1 163 163 THR C C 13 173.428 0.05 . 1 . . . . . . . . 5305 1 817 . 1 1 164 164 GLY N N 15 114.575 0.05 . 1 . . . . . . . . 5305 1 818 . 1 1 164 164 GLY H H 1 8.858 0.02 . 1 . . . . . . . . 5305 1 819 . 1 1 164 164 GLY CA C 13 43.526 0.05 . 1 . . . . . . . . 5305 1 820 . 1 1 164 164 GLY HA2 H 1 3.668 0.02 . 1 . . . . . . . . 5305 1 821 . 1 1 164 164 GLY C C 13 170.982 0.05 . 1 . . . . . . . . 5305 1 822 . 1 1 165 165 GLU CA C 13 53.578 0.05 . 1 . . . . . . . . 5305 1 823 . 1 1 165 165 GLU HA H 1 4.276 0.02 . 1 . . . . . . . . 5305 1 824 . 1 1 165 165 GLU CB C 13 30.341 0.05 . 1 . . . . . . . . 5305 1 825 . 1 1 165 165 GLU C C 13 171.124 0.05 . 1 . . . . . . . . 5305 1 826 . 1 1 166 166 MET N N 15 121.850 0.05 . 1 . . . . . . . . 5305 1 827 . 1 1 166 166 MET H H 1 8.135 0.02 . 1 . . . . . . . . 5305 1 828 . 1 1 166 166 MET CA C 13 50.990 0.05 . 1 . . . . . . . . 5305 1 829 . 1 1 166 166 MET HA H 1 5.587 0.02 . 1 . . . . . . . . 5305 1 830 . 1 1 166 166 MET CB C 13 36.129 0.05 . 1 . . . . . . . . 5305 1 831 . 1 1 166 166 MET C C 13 174.017 0.05 . 1 . . . . . . . . 5305 1 832 . 1 1 167 167 SER N N 15 122.392 0.05 . 1 . . . . . . . . 5305 1 833 . 1 1 167 167 SER H H 1 9.593 0.02 . 1 . . . . . . . . 5305 1 834 . 1 1 167 167 SER CA C 13 57.320 0.05 . 1 . . . . . . . . 5305 1 835 . 1 1 167 167 SER HA H 1 4.329 0.02 . 1 . . . . . . . . 5305 1 836 . 1 1 167 167 SER CB C 13 63.294 0.05 . 1 . . . . . . . . 5305 1 837 . 1 1 167 167 SER C C 13 172.447 0.05 . 1 . . . . . . . . 5305 1 838 . 1 1 168 168 GLY N N 15 102.423 0.05 . 1 . . . . . . . . 5305 1 839 . 1 1 168 168 GLY H H 1 7.661 0.02 . 1 . . . . . . . . 5305 1 840 . 1 1 168 168 GLY CA C 13 42.616 0.05 . 1 . . . . . . . . 5305 1 841 . 1 1 168 168 GLY HA2 H 1 3.898 0.02 . 1 . . . . . . . . 5305 1 842 . 1 1 168 168 GLY C C 13 172.504 0.05 . 1 . . . . . . . . 5305 1 843 . 1 1 169 169 PRO CA C 13 61.512 0.05 . 1 . . . . . . . . 5305 1 844 . 1 1 169 169 PRO HA H 1 4.294 0.02 . 1 . . . . . . . . 5305 1 845 . 1 1 169 169 PRO CB C 13 29.5640 0.05 . 1 . . . . . . . . 5305 1 846 . 1 1 169 169 PRO C C 13 174.479 0.05 . 1 . . . . . . . . 5305 1 847 . 1 1 170 170 VAL N N 15 126.387 0.05 . 1 . . . . . . . . 5305 1 848 . 1 1 170 170 VAL H H 1 9.135 0.02 . 1 . . . . . . . . 5305 1 849 . 1 1 170 170 VAL CA C 13 59.693 0.05 . 1 . . . . . . . . 5305 1 850 . 1 1 170 170 VAL HA H 1 4.267 0.02 . 1 . . . . . . . . 5305 1 851 . 1 1 170 170 VAL CB C 13 33.775 0.05 . 1 . . . . . . . . 5305 1 852 . 1 1 170 170 VAL C C 13 172.723 0.05 . 1 . . . . . . . . 5305 1 853 . 1 1 171 171 PHE N N 15 127.144 0.05 . 1 . . . . . . . . 5305 1 854 . 1 1 171 171 PHE H H 1 9.013 0.02 . 1 . . . . . . . . 5305 1 855 . 1 1 171 171 PHE CA C 13 55.824 0.05 . 1 . . . . . . . . 5305 1 856 . 1 1 171 171 PHE HA H 1 5.043 0.02 . 1 . . . . . . . . 5305 1 857 . 1 1 171 171 PHE CB C 13 38.101 0.05 . 1 . . . . . . . . 5305 1 858 . 1 1 171 171 PHE C C 13 173.714 0.05 . 1 . . . . . . . . 5305 1 859 . 1 1 172 172 THR N N 15 111.929 0.05 . 1 . . . . . . . . 5305 1 860 . 1 1 172 172 THR H H 1 8.992 0.02 . 1 . . . . . . . . 5305 1 861 . 1 1 172 172 THR CA C 13 58.375 0.05 . 1 . . . . . . . . 5305 1 862 . 1 1 172 172 THR HA H 1 4.927 0.02 . 1 . . . . . . . . 5305 1 863 . 1 1 172 172 THR CB C 13 70.356 0.05 . 1 . . . . . . . . 5305 1 864 . 1 1 172 172 THR C C 13 173.276 0.05 . 1 . . . . . . . . 5305 1 865 . 1 1 173 173 ASP N N 15 117.084 0.05 . 1 . . . . . . . . 5305 1 866 . 1 1 173 173 ASP H H 1 8.878 0.02 . 1 . . . . . . . . 5305 1 867 . 1 1 173 173 ASP CA C 13 54.353 0.05 . 1 . . . . . . . . 5305 1 868 . 1 1 173 173 ASP HA H 1 4.615 0.02 . 1 . . . . . . . . 5305 1 869 . 1 1 173 173 ASP CB C 13 39.055 0.05 . 1 . . . . . . . . 5305 1 870 . 1 1 173 173 ASP C C 13 176.244 0.05 . 1 . . . . . . . . 5305 1 871 . 1 1 174 174 SER N N 15 113.956 0.05 . 1 . . . . . . . . 5305 1 872 . 1 1 174 174 SER H H 1 8.996 0.02 . 1 . . . . . . . . 5305 1 873 . 1 1 174 174 SER CA C 13 59.298 0.05 . 1 . . . . . . . . 5305 1 874 . 1 1 174 174 SER HA H 1 3.857 0.02 . 1 . . . . . . . . 5305 1 875 . 1 1 174 174 SER CB C 13 61.806 0.05 . 1 . . . . . . . . 5305 1 876 . 1 1 174 174 SER C C 13 173.450 0.05 . 1 . . . . . . . . 5305 1 877 . 1 1 175 175 GLY N N 15 109.228 0.05 . 1 . . . . . . . . 5305 1 878 . 1 1 175 175 GLY H H 1 7.586 0.02 . 1 . . . . . . . . 5305 1 879 . 1 1 175 175 GLY CA C 13 43.341 0.05 . 1 . . . . . . . . 5305 1 880 . 1 1 175 175 GLY HA2 H 1 3.893 0.02 . 1 . . . . . . . . 5305 1 881 . 1 1 175 175 GLY HA3 H 1 3.420 0.02 . 1 . . . . . . . . 5305 1 882 . 1 1 175 175 GLY C C 13 180.470 0.05 . 1 . . . . . . . . 5305 1 883 . 1 1 176 176 ILE N N 15 122.467 0.05 . 1 . . . . . . . . 5305 1 884 . 1 1 176 176 ILE H H 1 8.239 0.02 . 1 . . . . . . . . 5305 1 885 . 1 1 176 176 ILE CA C 13 58.177 0.05 . 1 . . . . . . . . 5305 1 886 . 1 1 176 176 ILE HA H 1 4.989 0.02 . 1 . . . . . . . . 5305 1 887 . 1 1 176 176 ILE CB C 13 37.792 0.05 . 1 . . . . . . . . 5305 1 888 . 1 1 176 176 ILE C C 13 171.572 0.05 . 1 . . . . . . . . 5305 1 889 . 1 1 177 177 HIS N N 15 123.775 0.05 . 1 . . . . . . . . 5305 1 890 . 1 1 177 177 HIS H H 1 9.831 0.02 . 1 . . . . . . . . 5305 1 891 . 1 1 177 177 HIS CA C 13 51.913 0.05 . 1 . . . . . . . . 5305 1 892 . 1 1 177 177 HIS HA H 1 5.961 0.02 . 1 . . . . . . . . 5305 1 893 . 1 1 177 177 HIS CB C 13 30.442 0.05 . 1 . . . . . . . . 5305 1 894 . 1 1 177 177 HIS C C 13 174.699 0.05 . 1 . . . . . . . . 5305 1 895 . 1 1 178 178 ILE N N 15 115.040 0.05 . 1 . . . . . . . . 5305 1 896 . 1 1 178 178 ILE H H 1 8.463 0.02 . 1 . . . . . . . . 5305 1 897 . 1 1 178 178 ILE CA C 13 60.419 0.05 . 1 . . . . . . . . 5305 1 898 . 1 1 178 178 ILE HA H 1 4.115 0.02 . 1 . . . . . . . . 5305 1 899 . 1 1 178 178 ILE CB C 13 39.946 0.05 . 1 . . . . . . . . 5305 1 900 . 1 1 178 178 ILE C C 13 173.175 0.05 . 1 . . . . . . . . 5305 1 901 . 1 1 179 179 ILE N N 15 125.095 0.05 . 1 . . . . . . . . 5305 1 902 . 1 1 179 179 ILE H H 1 8.750 0.02 . 1 . . . . . . . . 5305 1 903 . 1 1 179 179 ILE CA C 13 59.232 0.05 . 1 . . . . . . . . 5305 1 904 . 1 1 179 179 ILE HA H 1 4.642 0.02 . 1 . . . . . . . . 5305 1 905 . 1 1 179 179 ILE CB C 13 40.199 0.05 . 1 . . . . . . . . 5305 1 906 . 1 1 179 179 ILE C C 13 170.476 0.05 . 1 . . . . . . . . 5305 1 907 . 1 1 180 180 LEU N N 15 127.926 0.05 . 1 . . . . . . . . 5305 1 908 . 1 1 180 180 LEU H H 1 8.735 0.02 . 1 . . . . . . . . 5305 1 909 . 1 1 180 180 LEU CA C 13 51.008 0.05 . 1 . . . . . . . . 5305 1 910 . 1 1 180 180 LEU HA H 1 4.775 0.02 . 1 . . . . . . . . 5305 1 911 . 1 1 180 180 LEU CB C 13 43.748 0.05 . 1 . . . . . . . . 5305 1 912 . 1 1 180 180 LEU C C 13 173.154 0.05 . 1 . . . . . . . . 5305 1 913 . 1 1 181 181 ARG N N 15 126.559 0.05 . 1 . . . . . . . . 5305 1 914 . 1 1 181 181 ARG H H 1 8.012 0.02 . 1 . . . . . . . . 5305 1 915 . 1 1 181 181 ARG CA C 13 54.686 0.05 . 1 . . . . . . . . 5305 1 916 . 1 1 181 181 ARG HA H 1 5.052 0.02 . 1 . . . . . . . . 5305 1 917 . 1 1 181 181 ARG CB C 13 28.414 0.05 . 1 . . . . . . . . 5305 1 918 . 1 1 181 181 ARG C C 13 173.972 0.05 . 1 . . . . . . . . 5305 1 919 . 1 1 182 182 THR N N 15 120.382 0.05 . 1 . . . . . . . . 5305 1 920 . 1 1 182 182 THR H H 1 9.001 0.02 . 1 . . . . . . . . 5305 1 921 . 1 1 182 182 THR CA C 13 60.347 0.05 . 1 . . . . . . . . 5305 1 922 . 1 1 182 182 THR HA H 1 4.312 0.02 . 1 . . . . . . . . 5305 1 923 . 1 1 182 182 THR CB C 13 67.572 0.05 . 1 . . . . . . . . 5305 1 924 . 1 1 182 182 THR C C 13 173.011 0.05 . 1 . . . . . . . . 5305 1 925 . 1 1 183 183 GLU N N 15 125.446 0.05 . 1 . . . . . . . . 5305 1 926 . 1 1 183 183 GLU H H 1 7.898 0.02 . 1 . . . . . . . . 5305 1 927 . 1 1 183 183 GLU CA C 13 56.265 0.05 . 1 . . . . . . . . 5305 1 928 . 1 1 183 183 GLU CB C 13 32.152 0.05 . 1 . . . . . . . . 5305 1 929 . 1 1 183 183 GLU C C 13 178.890 0.05 . 1 . . . . . . . . 5305 1 stop_ save_