data_11559 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11559 _Entry.Title ; Solution structure of the peptidyl prolyl cis-trans isomerase domain of human Pin1 with sulfate ion ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-03-25 _Entry.Accession_date 2014-03-25 _Entry.Last_release_date 2014-12-15 _Entry.Original_release_date 2014-12-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Ning Xu . . . 11559 2 Yu Tamari . . . 11559 3 Naoya Tochio . . . 11559 4 Shin-ichi Tate . . . 11559 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 11559 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PPIase . 11559 protein/cis-trans-isomerase . 11559 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11559 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 507 11559 '15N chemical shifts' 127 11559 '1H chemical shifts' 804 11559 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 . . 2014-12-15 2014-03-24 original author . 11559 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11557 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of human Pin1 without sulfate ion' 11559 BMRB 11558 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the peptidyl prolyl cis-trans isomerase domain of C113D mutant human Pin1 without sulfate ion' 11559 BMRB 11560 'Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant with sulfate ion' 11559 PDB 2RUC 'BMRB Entry Tracking System' 11559 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11559 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25100325 _Citation.Full_citation . _Citation.Title 'The C113D mutation in human Pin1 causes allosteric structural changes in the phosphate binding pocket of the PPIase domain through the tug of war in the dual-histidine motif' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 34 _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 5568 _Citation.Page_last 5578 _Citation.Year 2014 _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 Ning Xu . . . 11559 1 2 Naoya Tochio . . . 11559 1 3 Jing Wang . . . 11559 1 4 Yu Tamari . . . 11559 1 5 Jun-ichi Uewaki . . . 11559 1 6 Naoko Utsunomiya-Tate . . . 11559 1 7 Kazuhiko Igarashi . . . 11559 1 8 Takuma Shiraki . . . 11559 1 9 Naohiro Kobayashi . . . 11559 1 10 Shin-ichi Tate . . . 11559 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11559 _Assembly.ID 1 _Assembly.Name 'wild type hPin1 PPIase domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'wild type hPin1 PPIase domain' 1 $wild_type_hPin1_PPIase_domain A . yes native no no . . . 11559 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_wild_type_hPin1_PPIase_domain _Entity.Sf_category entity _Entity.Sf_framecode wild_type_hPin1_PPIase_domain _Entity.Entry_ID 11559 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name wild_type_hPin1_PPIase_domain _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMEPARVRCSHLLVKHSQ SRRPSSWRQEKITRTKEEAL ELINGYIQKIKSGEEDFESL ASQFSDCSSAKARGDLGAFS RGQMQKPFEDASFALRTGEM SGPVFTDSGIHIILRTE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13121.837 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 11560 . C113D_mutant_hPin1_PPIase_domain . . . . . 100.00 117 99.15 99.15 1.72e-77 . . . . 11559 1 2 no PDB 1F8A . "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" . . . . . 96.58 167 100.00 100.00 4.47e-75 . . . . 11559 1 3 no PDB 1NMV . "Solution Structure Of Human Pin1" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 4 no PDB 1NMW . "Solution Structure Of The Ppiase Domain Of Human Pin1" . . . . . 96.58 114 100.00 100.00 1.11e-75 . . . . 11559 1 5 no PDB 1PIN . "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 6 no PDB 1ZCN . "Human Pin1 Ng Mutant" . . . . . 96.58 161 100.00 100.00 2.93e-75 . . . . 11559 1 7 no PDB 2F21 . "Human Pin1 Fip Mutant" . . . . . 96.58 162 100.00 100.00 4.01e-75 . . . . 11559 1 8 no PDB 2ITK . "Human Pin1 Bound To D-Peptide" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 9 no PDB 2Q5A . "Human Pin1 Bound To L-Peptide" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 10 no PDB 2RUC . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of Human Pin1 With Sulfate Ion" . . . . . 100.00 117 100.00 100.00 3.06e-79 . . . . 11559 1 11 no PDB 2RUD . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of C113d Mutant Human Pin1 With Sulfate Ion" . . . . . 100.00 117 99.15 99.15 1.72e-77 . . . . 11559 1 12 no PDB 2XP3 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 13 no PDB 2XP4 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 14 no PDB 2XP5 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 15 no PDB 2XP6 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.67e-74 . . . . 11559 1 16 no PDB 2XP7 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 17 no PDB 2XP8 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 18 no PDB 2XP9 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 19 no PDB 2XPA . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 20 no PDB 2XPB . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 21 no PDB 2ZQS . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 4.92e-74 . . . . 11559 1 22 no PDB 2ZQT . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 3.01e-74 . . . . 11559 1 23 no PDB 2ZQU . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 100.00 100.00 1.89e-75 . . . . 11559 1 24 no PDB 2ZQV . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 100.00 100.00 2.11e-75 . . . . 11559 1 25 no PDB 2ZR4 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 100.00 100.00 2.96e-75 . . . . 11559 1 26 no PDB 2ZR5 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 2.06e-74 . . . . 11559 1 27 no PDB 2ZR6 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 100.00 100.00 2.57e-75 . . . . 11559 1 28 no PDB 3KAB . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 29 no PDB 3KAC . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 123 98.23 100.00 1.50e-74 . . . . 11559 1 30 no PDB 3KAD . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.67e-74 . . . . 11559 1 31 no PDB 3KAF . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.67e-74 . . . . 11559 1 32 no PDB 3KAG . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 33 no PDB 3KAH . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 34 no PDB 3KAI . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 35 no PDB 3KCE . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 36 no PDB 3NTP . "Human Pin1 Complexed With Reduced Amide Inhibitor" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 37 no PDB 3ODK . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 100.00 100.00 3.96e-75 . . . . 11559 1 38 no PDB 3OOB . "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" . . . . . 96.58 163 100.00 100.00 2.57e-75 . . . . 11559 1 39 no PDB 3TC5 . "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" . . . . . 96.58 166 100.00 100.00 3.29e-75 . . . . 11559 1 40 no PDB 3TCZ . "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" . . . . . 96.58 158 100.00 100.00 2.60e-75 . . . . 11559 1 41 no PDB 3TDB . "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" . . . . . 96.58 158 100.00 100.00 2.60e-75 . . . . 11559 1 42 no PDB 3WH0 . "Structure Of Pin1 Complex With 18-crown-6" . . . . . 96.58 163 100.00 100.00 2.57e-75 . . . . 11559 1 43 no PDB 4QIB . "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" . . . . . 96.58 159 99.12 99.12 7.38e-74 . . . . 11559 1 44 no PDB 4TNS . "Structure Of Pin1 Ppiase Domain Bound With All-trans Retinoic Acid" . . . . . 96.58 151 98.23 100.00 4.48e-74 . . . . 11559 1 45 no PDB 4U84 . "Human Pin1 With S-hydroxyl-cysteine 113" . . . . . 96.58 181 99.12 99.12 2.32e-73 . . . . 11559 1 46 no PDB 4U85 . "Human Pin1 With Cysteine Sulfinic Acid 113" . . . . . 96.58 181 99.12 99.12 2.32e-73 . . . . 11559 1 47 no PDB 4U86 . "Human Pin1 With Cysteine Sulfonic Acid 113" . . . . . 96.58 181 99.12 99.12 2.32e-73 . . . . 11559 1 48 no DBJ BAA87037 . "PIN1 [Mus sp.]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 49 no DBJ BAA87038 . "PIN1 [Mus sp.]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 50 no DBJ BAB22270 . "unnamed protein product [Mus musculus]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 51 no DBJ BAB22743 . "unnamed protein product [Mus musculus]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 52 no DBJ BAC35631 . "unnamed protein product [Mus musculus]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 53 no EMBL CAG28582 . "UBL5 [Homo sapiens]" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 54 no GB AAC50492 . "Pin1 [Homo sapiens]" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 55 no GB AAH02899 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 56 no GB AAH38254 . "Protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Mus musculus]" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 57 no GB AAI12584 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 99.12 99.12 1.30e-74 . . . . 11559 1 58 no GB AAI58868 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Rattus norvegicus]" . . . . . 96.58 165 99.12 100.00 1.21e-74 . . . . 11559 1 59 no PRF 2209428A . "peptidyl-Pro isomerase" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 60 no REF NP_001029804 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 99.12 99.12 1.30e-74 . . . . 11559 1 61 no REF NP_001100171 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Rattus norvegicus]" . . . . . 96.58 165 99.12 100.00 1.21e-74 . . . . 11559 1 62 no REF NP_001231300 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" . . . . . 96.58 163 98.23 99.12 2.95e-74 . . . . 11559 1 63 no REF NP_001270625 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" . . . . . 96.58 163 100.00 100.00 3.19e-75 . . . . 11559 1 64 no REF NP_006212 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 65 no SP Q13526 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 96.58 163 100.00 100.00 2.92e-75 . . . . 11559 1 66 no SP Q4R383 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 96.58 163 100.00 100.00 3.19e-75 . . . . 11559 1 67 no SP Q5BIN5 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 96.58 163 99.12 99.12 1.30e-74 . . . . 11559 1 68 no SP Q9QUR7 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1; AltName: Full=Peptidyl-prolyl cis-trans isomerase Pin1; S" . . . . . 96.58 165 97.35 99.12 2.60e-73 . . . . 11559 1 69 no TPG DAA28013 . "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 99.12 99.12 1.30e-74 . . . . 11559 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 1 GLY . 11559 1 2 2 SER . 11559 1 3 3 HIS . 11559 1 4 4 MET . 11559 1 5 5 GLU . 11559 1 6 6 PRO . 11559 1 7 7 ALA . 11559 1 8 8 ARG . 11559 1 9 9 VAL . 11559 1 10 10 ARG . 11559 1 11 11 CYS . 11559 1 12 12 SER . 11559 1 13 13 HIS . 11559 1 14 14 LEU . 11559 1 15 15 LEU . 11559 1 16 16 VAL . 11559 1 17 17 LYS . 11559 1 18 18 HIS . 11559 1 19 19 SER . 11559 1 20 20 GLN . 11559 1 21 21 SER . 11559 1 22 22 ARG . 11559 1 23 23 ARG . 11559 1 24 24 PRO . 11559 1 25 25 SER . 11559 1 26 26 SER . 11559 1 27 27 TRP . 11559 1 28 28 ARG . 11559 1 29 29 GLN . 11559 1 30 30 GLU . 11559 1 31 31 LYS . 11559 1 32 32 ILE . 11559 1 33 33 THR . 11559 1 34 34 ARG . 11559 1 35 35 THR . 11559 1 36 36 LYS . 11559 1 37 37 GLU . 11559 1 38 38 GLU . 11559 1 39 39 ALA . 11559 1 40 40 LEU . 11559 1 41 41 GLU . 11559 1 42 42 LEU . 11559 1 43 43 ILE . 11559 1 44 44 ASN . 11559 1 45 45 GLY . 11559 1 46 46 TYR . 11559 1 47 47 ILE . 11559 1 48 48 GLN . 11559 1 49 49 LYS . 11559 1 50 50 ILE . 11559 1 51 51 LYS . 11559 1 52 52 SER . 11559 1 53 53 GLY . 11559 1 54 54 GLU . 11559 1 55 55 GLU . 11559 1 56 56 ASP . 11559 1 57 57 PHE . 11559 1 58 58 GLU . 11559 1 59 59 SER . 11559 1 60 60 LEU . 11559 1 61 61 ALA . 11559 1 62 62 SER . 11559 1 63 63 GLN . 11559 1 64 64 PHE . 11559 1 65 65 SER . 11559 1 66 66 ASP . 11559 1 67 67 CYS . 11559 1 68 68 SER . 11559 1 69 69 SER . 11559 1 70 70 ALA . 11559 1 71 71 LYS . 11559 1 72 72 ALA . 11559 1 73 73 ARG . 11559 1 74 74 GLY . 11559 1 75 75 ASP . 11559 1 76 76 LEU . 11559 1 77 77 GLY . 11559 1 78 78 ALA . 11559 1 79 79 PHE . 11559 1 80 80 SER . 11559 1 81 81 ARG . 11559 1 82 82 GLY . 11559 1 83 83 GLN . 11559 1 84 84 MET . 11559 1 85 85 GLN . 11559 1 86 86 LYS . 11559 1 87 87 PRO . 11559 1 88 88 PHE . 11559 1 89 89 GLU . 11559 1 90 90 ASP . 11559 1 91 91 ALA . 11559 1 92 92 SER . 11559 1 93 93 PHE . 11559 1 94 94 ALA . 11559 1 95 95 LEU . 11559 1 96 96 ARG . 11559 1 97 97 THR . 11559 1 98 98 GLY . 11559 1 99 99 GLU . 11559 1 100 100 MET . 11559 1 101 101 SER . 11559 1 102 102 GLY . 11559 1 103 103 PRO . 11559 1 104 104 VAL . 11559 1 105 105 PHE . 11559 1 106 106 THR . 11559 1 107 107 ASP . 11559 1 108 108 SER . 11559 1 109 109 GLY . 11559 1 110 110 ILE . 11559 1 111 111 HIS . 11559 1 112 112 ILE . 11559 1 113 113 ILE . 11559 1 114 114 LEU . 11559 1 115 115 ARG . 11559 1 116 116 THR . 11559 1 117 117 GLU . 11559 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 . GLY 1 1 11559 1 . SER 2 2 11559 1 . HIS 3 3 11559 1 . MET 4 4 11559 1 . GLU 5 5 11559 1 . PRO 6 6 11559 1 . ALA 7 7 11559 1 . ARG 8 8 11559 1 . VAL 9 9 11559 1 . ARG 10 10 11559 1 . CYS 11 11 11559 1 . SER 12 12 11559 1 . HIS 13 13 11559 1 . LEU 14 14 11559 1 . LEU 15 15 11559 1 . VAL 16 16 11559 1 . LYS 17 17 11559 1 . HIS 18 18 11559 1 . SER 19 19 11559 1 . GLN 20 20 11559 1 . SER 21 21 11559 1 . ARG 22 22 11559 1 . ARG 23 23 11559 1 . PRO 24 24 11559 1 . SER 25 25 11559 1 . SER 26 26 11559 1 . TRP 27 27 11559 1 . ARG 28 28 11559 1 . GLN 29 29 11559 1 . GLU 30 30 11559 1 . LYS 31 31 11559 1 . ILE 32 32 11559 1 . THR 33 33 11559 1 . ARG 34 34 11559 1 . THR 35 35 11559 1 . LYS 36 36 11559 1 . GLU 37 37 11559 1 . GLU 38 38 11559 1 . ALA 39 39 11559 1 . LEU 40 40 11559 1 . GLU 41 41 11559 1 . LEU 42 42 11559 1 . ILE 43 43 11559 1 . ASN 44 44 11559 1 . GLY 45 45 11559 1 . TYR 46 46 11559 1 . ILE 47 47 11559 1 . GLN 48 48 11559 1 . LYS 49 49 11559 1 . ILE 50 50 11559 1 . LYS 51 51 11559 1 . SER 52 52 11559 1 . GLY 53 53 11559 1 . GLU 54 54 11559 1 . GLU 55 55 11559 1 . ASP 56 56 11559 1 . PHE 57 57 11559 1 . GLU 58 58 11559 1 . SER 59 59 11559 1 . LEU 60 60 11559 1 . ALA 61 61 11559 1 . SER 62 62 11559 1 . GLN 63 63 11559 1 . PHE 64 64 11559 1 . SER 65 65 11559 1 . ASP 66 66 11559 1 . CYS 67 67 11559 1 . SER 68 68 11559 1 . SER 69 69 11559 1 . ALA 70 70 11559 1 . LYS 71 71 11559 1 . ALA 72 72 11559 1 . ARG 73 73 11559 1 . GLY 74 74 11559 1 . ASP 75 75 11559 1 . LEU 76 76 11559 1 . GLY 77 77 11559 1 . ALA 78 78 11559 1 . PHE 79 79 11559 1 . SER 80 80 11559 1 . ARG 81 81 11559 1 . GLY 82 82 11559 1 . GLN 83 83 11559 1 . MET 84 84 11559 1 . GLN 85 85 11559 1 . LYS 86 86 11559 1 . PRO 87 87 11559 1 . PHE 88 88 11559 1 . GLU 89 89 11559 1 . ASP 90 90 11559 1 . ALA 91 91 11559 1 . SER 92 92 11559 1 . PHE 93 93 11559 1 . ALA 94 94 11559 1 . LEU 95 95 11559 1 . ARG 96 96 11559 1 . THR 97 97 11559 1 . GLY 98 98 11559 1 . GLU 99 99 11559 1 . MET 100 100 11559 1 . SER 101 101 11559 1 . GLY 102 102 11559 1 . PRO 103 103 11559 1 . VAL 104 104 11559 1 . PHE 105 105 11559 1 . THR 106 106 11559 1 . ASP 107 107 11559 1 . SER 108 108 11559 1 . GLY 109 109 11559 1 . ILE 110 110 11559 1 . HIS 111 111 11559 1 . ILE 112 112 11559 1 . ILE 113 113 11559 1 . LEU 114 114 11559 1 . ARG 115 115 11559 1 . THR 116 116 11559 1 . GLU 117 117 11559 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 11559 _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 $wild_type_hPin1_PPIase_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11559 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 11559 _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 $wild_type_hPin1_PPIase_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 11559 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11559 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94.12% H2O/5.88% D2O' _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 'wild type hPin1 PPIase domain' '[U-13C; U-15N]' . . 1 $wild_type_hPin1_PPIase_domain . protein 0.8 . . mM . . . . 11559 1 2 'sodium sulfate' 'natural abundance' . . . . . salt 100 . . mM . . . . 11559 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 11559 1 4 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 11559 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11559 1 6 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 11559 1 7 H2O 'natural abundance' . . . . . solvent 94.12 . . % . . . . 11559 1 8 D2O 'natural abundance' . . . . . solvent 5.88 . . % . . . . 11559 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11559 _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 'ionic strength' 100 . mM 11559 1 pH 6.6 . pH 11559 1 pressure 1 . atm 11559 1 temperature 299 . K 11559 1 stop_ save_ ############################ # Computer software used # ############################ save_Magro _Software.Sf_category software _Software.Sf_framecode Magro _Software.Entry_ID 11559 _Software.ID 1 _Software.Name Magro _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Kobayashi . . 11559 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11559 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11559 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11559 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11559 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11559 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11559 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11559 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11559 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 11559 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11559 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11559 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11559 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11559 5 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11559 _Software.ID 6 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11559 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11559 6 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11559 _Software.ID 7 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11559 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11559 7 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11559 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11559 _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 spectrometer_1 Bruker Avance . 700 . . . 11559 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 11559 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 12 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 14 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11559 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11559 _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 C 13 water protons . . . . ppm 4.844 internal indirect 0.251449530 . . . . . . . . . 11559 1 H 1 water protons . . . . ppm 4.844 internal direct 1.0 . . . . . . . . . 11559 1 N 15 water protons . . . . ppm 4.844 internal indirect 0.101329118 . . . . . . . . . 11559 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 . _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11559 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 11559 1 3 '3D HNCO' 1 $sample_1 isotropic 11559 1 4 '3D HN(CA)CO' 1 $sample_1 isotropic 11559 1 5 '3D HNCA' 1 $sample_1 isotropic 11559 1 6 '3D HN(CO)CA' 1 $sample_1 isotropic 11559 1 7 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11559 1 8 '3D HNCACB' 1 $sample_1 isotropic 11559 1 9 '3D C(CO)NH' 1 $sample_1 isotropic 11559 1 10 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11559 1 11 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11559 1 12 '3D HCCH-COSY' 1 $sample_1 isotropic 11559 1 13 '3D HCCH-TOCSY' 1 $sample_1 isotropic 11559 1 14 '3D HBHA(CO)NH' 1 $sample_1 isotropic 11559 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 3 3 HIS HA H 1 4.660 0.030 . 1 . . . A 3 HIS HA . 11559 1 2 . 1 1 3 3 HIS CB C 13 29.989 0.300 . 1 . . . A 3 HIS CB . 11559 1 3 . 1 1 3 3 HIS HB3 H 1 3.194 0.030 . 2 . . . A 3 HIS HB3 . 11559 1 4 . 1 1 3 3 HIS HB2 H 1 3.130 0.030 . 2 . . . A 3 HIS HB2 . 11559 1 5 . 1 1 3 3 HIS CD2 C 13 119.795 0.300 . 1 . . . A 3 HIS CD2 . 11559 1 6 . 1 1 3 3 HIS HD2 H 1 7.145 0.030 . 1 . . . A 3 HIS HD2 . 11559 1 7 . 1 1 3 3 HIS CE1 C 13 137.557 0.300 . 1 . . . A 3 HIS CE1 . 11559 1 8 . 1 1 3 3 HIS HE1 H 1 8.207 0.030 . 1 . . . A 3 HIS HE1 . 11559 1 9 . 1 1 4 4 MET N N 15 122.434 0.300 . 1 . . . A 4 MET N . 11559 1 10 . 1 1 4 4 MET H H 1 8.370 0.030 . 1 . . . A 4 MET H . 11559 1 11 . 1 1 4 4 MET CA C 13 55.070 0.300 . 1 . . . A 4 MET CA . 11559 1 12 . 1 1 4 4 MET HA H 1 4.461 0.030 . 1 . . . A 4 MET HA . 11559 1 13 . 1 1 4 4 MET CB C 13 33.044 0.300 . 1 . . . A 4 MET CB . 11559 1 14 . 1 1 4 4 MET HB3 H 1 2.024 0.030 . 2 . . . A 4 MET HB3 . 11559 1 15 . 1 1 4 4 MET HB2 H 1 1.924 0.030 . 2 . . . A 4 MET HB2 . 11559 1 16 . 1 1 4 4 MET CG C 13 31.860 0.300 . 1 . . . A 4 MET CG . 11559 1 17 . 1 1 4 4 MET HG3 H 1 2.522 0.030 . 2 . . . A 4 MET HG3 . 11559 1 18 . 1 1 4 4 MET HG2 H 1 2.456 0.030 . 2 . . . A 4 MET HG2 . 11559 1 19 . 1 1 4 4 MET CE C 13 16.924 0.300 . 1 . . . A 4 MET CE . 11559 1 20 . 1 1 4 4 MET HE1 H 1 2.083 0.030 . 1 . . . A 4 MET HE1 . 11559 1 21 . 1 1 4 4 MET HE2 H 1 2.083 0.030 . 1 . . . A 4 MET HE2 . 11559 1 22 . 1 1 4 4 MET HE3 H 1 2.083 0.030 . 1 . . . A 4 MET HE3 . 11559 1 23 . 1 1 4 4 MET C C 13 175.527 0.300 . 1 . . . A 4 MET C . 11559 1 24 . 1 1 5 5 GLU N N 15 124.357 0.300 . 1 . . . A 5 GLU N . 11559 1 25 . 1 1 5 5 GLU H H 1 8.413 0.030 . 1 . . . A 5 GLU H . 11559 1 26 . 1 1 5 5 GLU CA C 13 54.347 0.300 . 1 . . . A 5 GLU CA . 11559 1 27 . 1 1 5 5 GLU HA H 1 4.639 0.030 . 1 . . . A 5 GLU HA . 11559 1 28 . 1 1 5 5 GLU CB C 13 29.915 0.300 . 1 . . . A 5 GLU CB . 11559 1 29 . 1 1 5 5 GLU HB3 H 1 2.035 0.030 . 1 . . . A 5 GLU HB3 . 11559 1 30 . 1 1 5 5 GLU HB2 H 1 2.035 0.030 . 1 . . . A 5 GLU HB2 . 11559 1 31 . 1 1 5 5 GLU CG C 13 35.899 0.300 . 1 . . . A 5 GLU CG . 11559 1 32 . 1 1 5 5 GLU HG3 H 1 2.387 0.030 . 1 . . . A 5 GLU HG3 . 11559 1 33 . 1 1 5 5 GLU HG2 H 1 2.387 0.030 . 1 . . . A 5 GLU HG2 . 11559 1 34 . 1 1 5 5 GLU C C 13 174.088 0.300 . 1 . . . A 5 GLU C . 11559 1 35 . 1 1 6 6 PRO CA C 13 62.603 0.300 . 1 . . . A 6 PRO CA . 11559 1 36 . 1 1 6 6 PRO HA H 1 4.531 0.030 . 1 . . . A 6 PRO HA . 11559 1 37 . 1 1 6 6 PRO CB C 13 32.301 0.300 . 1 . . . A 6 PRO CB . 11559 1 38 . 1 1 6 6 PRO HB2 H 1 2.312 0.030 . 2 . . . A 6 PRO HB2 . 11559 1 39 . 1 1 6 6 PRO HB3 H 1 2.011 0.030 . 2 . . . A 6 PRO HB3 . 11559 1 40 . 1 1 6 6 PRO CG C 13 27.537 0.300 . 1 . . . A 6 PRO CG . 11559 1 41 . 1 1 6 6 PRO HG3 H 1 1.960 0.030 . 1 . . . A 6 PRO HG3 . 11559 1 42 . 1 1 6 6 PRO HG2 H 1 1.960 0.030 . 1 . . . A 6 PRO HG2 . 11559 1 43 . 1 1 6 6 PRO CD C 13 50.679 0.300 . 1 . . . A 6 PRO CD . 11559 1 44 . 1 1 6 6 PRO HD3 H 1 3.844 0.030 . 1 . . . A 6 PRO HD3 . 11559 1 45 . 1 1 6 6 PRO HD2 H 1 3.844 0.030 . 1 . . . A 6 PRO HD2 . 11559 1 46 . 1 1 6 6 PRO C C 13 176.192 0.300 . 1 . . . A 6 PRO C . 11559 1 47 . 1 1 7 7 ALA N N 15 122.651 0.300 . 1 . . . A 7 ALA N . 11559 1 48 . 1 1 7 7 ALA H H 1 8.595 0.030 . 1 . . . A 7 ALA H . 11559 1 49 . 1 1 7 7 ALA CA C 13 53.836 0.300 . 1 . . . A 7 ALA CA . 11559 1 50 . 1 1 7 7 ALA HA H 1 4.243 0.030 . 1 . . . A 7 ALA HA . 11559 1 51 . 1 1 7 7 ALA CB C 13 19.238 0.300 . 1 . . . A 7 ALA CB . 11559 1 52 . 1 1 7 7 ALA HB1 H 1 1.480 0.030 . 1 . . . A 7 ALA HB1 . 11559 1 53 . 1 1 7 7 ALA HB2 H 1 1.480 0.030 . 1 . . . A 7 ALA HB2 . 11559 1 54 . 1 1 7 7 ALA HB3 H 1 1.480 0.030 . 1 . . . A 7 ALA HB3 . 11559 1 55 . 1 1 7 7 ALA C C 13 178.130 0.300 . 1 . . . A 7 ALA C . 11559 1 56 . 1 1 8 8 ARG N N 15 115.643 0.300 . 1 . . . A 8 ARG N . 11559 1 57 . 1 1 8 8 ARG H H 1 7.724 0.030 . 1 . . . A 8 ARG H . 11559 1 58 . 1 1 8 8 ARG CA C 13 54.570 0.300 . 1 . . . A 8 ARG CA . 11559 1 59 . 1 1 8 8 ARG HA H 1 4.997 0.030 . 1 . . . A 8 ARG HA . 11559 1 60 . 1 1 8 8 ARG CB C 13 34.182 0.300 . 1 . . . A 8 ARG CB . 11559 1 61 . 1 1 8 8 ARG HB3 H 1 1.509 0.030 . 1 . . . A 8 ARG HB3 . 11559 1 62 . 1 1 8 8 ARG HB2 H 1 1.509 0.030 . 1 . . . A 8 ARG HB2 . 11559 1 63 . 1 1 8 8 ARG CG C 13 26.688 0.300 . 1 . . . A 8 ARG CG . 11559 1 64 . 1 1 8 8 ARG HG3 H 1 1.408 0.030 . 1 . . . A 8 ARG HG3 . 11559 1 65 . 1 1 8 8 ARG HG2 H 1 1.408 0.030 . 1 . . . A 8 ARG HG2 . 11559 1 66 . 1 1 8 8 ARG CD C 13 43.794 0.300 . 1 . . . A 8 ARG CD . 11559 1 67 . 1 1 8 8 ARG HD3 H 1 2.986 0.030 . 1 . . . A 8 ARG HD3 . 11559 1 68 . 1 1 8 8 ARG HD2 H 1 2.986 0.030 . 1 . . . A 8 ARG HD2 . 11559 1 69 . 1 1 8 8 ARG NE N 15 84.068 0.300 . 1 . . . A 8 ARG NE . 11559 1 70 . 1 1 8 8 ARG HE H 1 7.172 0.030 . 1 . . . A 8 ARG HE . 11559 1 71 . 1 1 8 8 ARG C C 13 174.528 0.300 . 1 . . . A 8 ARG C . 11559 1 72 . 1 1 9 9 VAL N N 15 113.942 0.300 . 1 . . . A 9 VAL N . 11559 1 73 . 1 1 9 9 VAL H H 1 7.865 0.030 . 1 . . . A 9 VAL H . 11559 1 74 . 1 1 9 9 VAL CA C 13 58.929 0.300 . 1 . . . A 9 VAL CA . 11559 1 75 . 1 1 9 9 VAL HA H 1 4.321 0.030 . 1 . . . A 9 VAL HA . 11559 1 76 . 1 1 9 9 VAL CB C 13 35.187 0.300 . 1 . . . A 9 VAL CB . 11559 1 77 . 1 1 9 9 VAL HB H 1 1.373 0.030 . 1 . . . A 9 VAL HB . 11559 1 78 . 1 1 9 9 VAL CG1 C 13 21.221 0.300 . 2 . . . A 9 VAL CG1 . 11559 1 79 . 1 1 9 9 VAL HG11 H 1 0.107 0.030 . 2 . . . A 9 VAL HG11 . 11559 1 80 . 1 1 9 9 VAL HG12 H 1 0.107 0.030 . 2 . . . A 9 VAL HG12 . 11559 1 81 . 1 1 9 9 VAL HG13 H 1 0.107 0.030 . 2 . . . A 9 VAL HG13 . 11559 1 82 . 1 1 9 9 VAL CG2 C 13 18.038 0.300 . 2 . . . A 9 VAL CG2 . 11559 1 83 . 1 1 9 9 VAL HG21 H 1 -0.605 0.030 . 2 . . . A 9 VAL HG21 . 11559 1 84 . 1 1 9 9 VAL HG22 H 1 -0.605 0.030 . 2 . . . A 9 VAL HG22 . 11559 1 85 . 1 1 9 9 VAL HG23 H 1 -0.605 0.030 . 2 . . . A 9 VAL HG23 . 11559 1 86 . 1 1 9 9 VAL C C 13 172.110 0.300 . 1 . . . A 9 VAL C . 11559 1 87 . 1 1 10 10 ARG N N 15 120.831 0.300 . 1 . . . A 10 ARG N . 11559 1 88 . 1 1 10 10 ARG H H 1 8.207 0.030 . 1 . . . A 10 ARG H . 11559 1 89 . 1 1 10 10 ARG CA C 13 55.079 0.300 . 1 . . . A 10 ARG CA . 11559 1 90 . 1 1 10 10 ARG HA H 1 4.837 0.030 . 1 . . . A 10 ARG HA . 11559 1 91 . 1 1 10 10 ARG CB C 13 34.355 0.300 . 1 . . . A 10 ARG CB . 11559 1 92 . 1 1 10 10 ARG HB3 H 1 1.708 0.030 . 2 . . . A 10 ARG HB3 . 11559 1 93 . 1 1 10 10 ARG HB2 H 1 1.283 0.030 . 2 . . . A 10 ARG HB2 . 11559 1 94 . 1 1 10 10 ARG CG C 13 26.916 0.300 . 1 . . . A 10 ARG CG . 11559 1 95 . 1 1 10 10 ARG HG3 H 1 1.400 0.030 . 2 . . . A 10 ARG HG3 . 11559 1 96 . 1 1 10 10 ARG HG2 H 1 1.194 0.030 . 2 . . . A 10 ARG HG2 . 11559 1 97 . 1 1 10 10 ARG CD C 13 44.167 0.300 . 1 . . . A 10 ARG CD . 11559 1 98 . 1 1 10 10 ARG HD3 H 1 2.919 0.030 . 2 . . . A 10 ARG HD3 . 11559 1 99 . 1 1 10 10 ARG HD2 H 1 2.885 0.030 . 2 . . . A 10 ARG HD2 . 11559 1 100 . 1 1 10 10 ARG NE N 15 83.916 0.300 . 1 . . . A 10 ARG NE . 11559 1 101 . 1 1 10 10 ARG HE H 1 7.529 0.030 . 1 . . . A 10 ARG HE . 11559 1 102 . 1 1 10 10 ARG C C 13 175.879 0.300 . 1 . . . A 10 ARG C . 11559 1 103 . 1 1 11 11 CYS N N 15 117.596 0.300 . 1 . . . A 11 CYS N . 11559 1 104 . 1 1 11 11 CYS H H 1 7.244 0.030 . 1 . . . A 11 CYS H . 11559 1 105 . 1 1 11 11 CYS CA C 13 55.914 0.300 . 1 . . . A 11 CYS CA . 11559 1 106 . 1 1 11 11 CYS HA H 1 5.741 0.030 . 1 . . . A 11 CYS HA . 11559 1 107 . 1 1 11 11 CYS CB C 13 33.584 0.300 . 1 . . . A 11 CYS CB . 11559 1 108 . 1 1 11 11 CYS HB3 H 1 3.123 0.030 . 2 . . . A 11 CYS HB3 . 11559 1 109 . 1 1 11 11 CYS HB2 H 1 2.870 0.030 . 2 . . . A 11 CYS HB2 . 11559 1 110 . 1 1 11 11 CYS C C 13 173.270 0.300 . 1 . . . A 11 CYS C . 11559 1 111 . 1 1 12 12 SER N N 15 116.507 0.300 . 1 . . . A 12 SER N . 11559 1 112 . 1 1 12 12 SER H H 1 9.367 0.030 . 1 . . . A 12 SER H . 11559 1 113 . 1 1 12 12 SER CA C 13 56.251 0.300 . 1 . . . A 12 SER CA . 11559 1 114 . 1 1 12 12 SER HA H 1 5.885 0.030 . 1 . . . A 12 SER HA . 11559 1 115 . 1 1 12 12 SER CB C 13 66.045 0.300 . 1 . . . A 12 SER CB . 11559 1 116 . 1 1 12 12 SER HB3 H 1 3.955 0.030 . 2 . . . A 12 SER HB3 . 11559 1 117 . 1 1 12 12 SER HB2 H 1 3.464 0.030 . 2 . . . A 12 SER HB2 . 11559 1 118 . 1 1 12 12 SER C C 13 173.189 0.300 . 1 . . . A 12 SER C . 11559 1 119 . 1 1 13 13 HIS N N 15 120.093 0.300 . 1 . . . A 13 HIS N . 11559 1 120 . 1 1 13 13 HIS H H 1 9.811 0.030 . 1 . . . A 13 HIS H . 11559 1 121 . 1 1 13 13 HIS CA C 13 54.365 0.300 . 1 . . . A 13 HIS CA . 11559 1 122 . 1 1 13 13 HIS HA H 1 6.277 0.030 . 1 . . . A 13 HIS HA . 11559 1 123 . 1 1 13 13 HIS CB C 13 37.230 0.300 . 1 . . . A 13 HIS CB . 11559 1 124 . 1 1 13 13 HIS HB3 H 1 3.647 0.030 . 2 . . . A 13 HIS HB3 . 11559 1 125 . 1 1 13 13 HIS HB2 H 1 3.328 0.030 . 2 . . . A 13 HIS HB2 . 11559 1 126 . 1 1 13 13 HIS CD2 C 13 116.541 0.300 . 1 . . . A 13 HIS CD2 . 11559 1 127 . 1 1 13 13 HIS HD2 H 1 7.163 0.030 . 1 . . . A 13 HIS HD2 . 11559 1 128 . 1 1 13 13 HIS CE1 C 13 136.726 0.300 . 1 . . . A 13 HIS CE1 . 11559 1 129 . 1 1 13 13 HIS HE1 H 1 7.758 0.030 . 1 . . . A 13 HIS HE1 . 11559 1 130 . 1 1 13 13 HIS C C 13 171.839 0.300 . 1 . . . A 13 HIS C . 11559 1 131 . 1 1 14 14 LEU N N 15 125.237 0.300 . 1 . . . A 14 LEU N . 11559 1 132 . 1 1 14 14 LEU H H 1 8.920 0.030 . 1 . . . A 14 LEU H . 11559 1 133 . 1 1 14 14 LEU CA C 13 55.969 0.300 . 1 . . . A 14 LEU CA . 11559 1 134 . 1 1 14 14 LEU HA H 1 3.947 0.030 . 1 . . . A 14 LEU HA . 11559 1 135 . 1 1 14 14 LEU CB C 13 45.374 0.300 . 1 . . . A 14 LEU CB . 11559 1 136 . 1 1 14 14 LEU HB3 H 1 1.524 0.030 . 2 . . . A 14 LEU HB3 . 11559 1 137 . 1 1 14 14 LEU HB2 H 1 1.051 0.030 . 2 . . . A 14 LEU HB2 . 11559 1 138 . 1 1 14 14 LEU CG C 13 30.662 0.300 . 1 . . . A 14 LEU CG . 11559 1 139 . 1 1 14 14 LEU HG H 1 1.214 0.030 . 1 . . . A 14 LEU HG . 11559 1 140 . 1 1 14 14 LEU CD1 C 13 26.500 0.300 . 2 . . . A 14 LEU CD1 . 11559 1 141 . 1 1 14 14 LEU HD11 H 1 0.153 0.030 . 2 . . . A 14 LEU HD11 . 11559 1 142 . 1 1 14 14 LEU HD12 H 1 0.153 0.030 . 2 . . . A 14 LEU HD12 . 11559 1 143 . 1 1 14 14 LEU HD13 H 1 0.153 0.030 . 2 . . . A 14 LEU HD13 . 11559 1 144 . 1 1 14 14 LEU CD2 C 13 24.250 0.300 . 2 . . . A 14 LEU CD2 . 11559 1 145 . 1 1 14 14 LEU HD21 H 1 0.579 0.030 . 2 . . . A 14 LEU HD21 . 11559 1 146 . 1 1 14 14 LEU HD22 H 1 0.579 0.030 . 2 . . . A 14 LEU HD22 . 11559 1 147 . 1 1 14 14 LEU HD23 H 1 0.579 0.030 . 2 . . . A 14 LEU HD23 . 11559 1 148 . 1 1 14 14 LEU C C 13 173.418 0.300 . 1 . . . A 14 LEU C . 11559 1 149 . 1 1 15 15 LEU N N 15 127.214 0.300 . 1 . . . A 15 LEU N . 11559 1 150 . 1 1 15 15 LEU H H 1 8.125 0.030 . 1 . . . A 15 LEU H . 11559 1 151 . 1 1 15 15 LEU CA C 13 52.618 0.300 . 1 . . . A 15 LEU CA . 11559 1 152 . 1 1 15 15 LEU HA H 1 4.692 0.030 . 1 . . . A 15 LEU HA . 11559 1 153 . 1 1 15 15 LEU CB C 13 45.194 0.300 . 1 . . . A 15 LEU CB . 11559 1 154 . 1 1 15 15 LEU HB3 H 1 1.437 0.030 . 2 . . . A 15 LEU HB3 . 11559 1 155 . 1 1 15 15 LEU HB2 H 1 0.753 0.030 . 2 . . . A 15 LEU HB2 . 11559 1 156 . 1 1 15 15 LEU CG C 13 27.127 0.300 . 1 . . . A 15 LEU CG . 11559 1 157 . 1 1 15 15 LEU HG H 1 0.972 0.030 . 1 . . . A 15 LEU HG . 11559 1 158 . 1 1 15 15 LEU CD1 C 13 20.026 0.300 . 2 . . . A 15 LEU CD1 . 11559 1 159 . 1 1 15 15 LEU HD11 H 1 -0.284 0.030 . 2 . . . A 15 LEU HD11 . 11559 1 160 . 1 1 15 15 LEU HD12 H 1 -0.284 0.030 . 2 . . . A 15 LEU HD12 . 11559 1 161 . 1 1 15 15 LEU HD13 H 1 -0.284 0.030 . 2 . . . A 15 LEU HD13 . 11559 1 162 . 1 1 15 15 LEU CD2 C 13 26.944 0.300 . 2 . . . A 15 LEU CD2 . 11559 1 163 . 1 1 15 15 LEU HD21 H 1 0.692 0.030 . 2 . . . A 15 LEU HD21 . 11559 1 164 . 1 1 15 15 LEU HD22 H 1 0.692 0.030 . 2 . . . A 15 LEU HD22 . 11559 1 165 . 1 1 15 15 LEU HD23 H 1 0.692 0.030 . 2 . . . A 15 LEU HD23 . 11559 1 166 . 1 1 15 15 LEU C C 13 173.993 0.300 . 1 . . . A 15 LEU C . 11559 1 167 . 1 1 16 16 VAL N N 15 128.295 0.300 . 1 . . . A 16 VAL N . 11559 1 168 . 1 1 16 16 VAL H H 1 9.535 0.030 . 1 . . . A 16 VAL H . 11559 1 169 . 1 1 16 16 VAL CA C 13 61.865 0.300 . 1 . . . A 16 VAL CA . 11559 1 170 . 1 1 16 16 VAL HA H 1 4.642 0.030 . 1 . . . A 16 VAL HA . 11559 1 171 . 1 1 16 16 VAL CB C 13 33.156 0.300 . 1 . . . A 16 VAL CB . 11559 1 172 . 1 1 16 16 VAL HB H 1 1.828 0.030 . 1 . . . A 16 VAL HB . 11559 1 173 . 1 1 16 16 VAL CG1 C 13 22.510 0.300 . 2 . . . A 16 VAL CG1 . 11559 1 174 . 1 1 16 16 VAL HG11 H 1 1.176 0.030 . 2 . . . A 16 VAL HG11 . 11559 1 175 . 1 1 16 16 VAL HG12 H 1 1.176 0.030 . 2 . . . A 16 VAL HG12 . 11559 1 176 . 1 1 16 16 VAL HG13 H 1 1.176 0.030 . 2 . . . A 16 VAL HG13 . 11559 1 177 . 1 1 16 16 VAL CG2 C 13 21.573 0.300 . 2 . . . A 16 VAL CG2 . 11559 1 178 . 1 1 16 16 VAL HG21 H 1 0.954 0.030 . 2 . . . A 16 VAL HG21 . 11559 1 179 . 1 1 16 16 VAL HG22 H 1 0.954 0.030 . 2 . . . A 16 VAL HG22 . 11559 1 180 . 1 1 16 16 VAL HG23 H 1 0.954 0.030 . 2 . . . A 16 VAL HG23 . 11559 1 181 . 1 1 16 16 VAL C C 13 176.339 0.300 . 1 . . . A 16 VAL C . 11559 1 182 . 1 1 17 17 LYS N N 15 125.508 0.300 . 1 . . . A 17 LYS N . 11559 1 183 . 1 1 17 17 LYS H H 1 9.148 0.030 . 1 . . . A 17 LYS H . 11559 1 184 . 1 1 17 17 LYS CA C 13 57.323 0.300 . 1 . . . A 17 LYS CA . 11559 1 185 . 1 1 17 17 LYS HA H 1 4.148 0.030 . 1 . . . A 17 LYS HA . 11559 1 186 . 1 1 17 17 LYS CB C 13 36.578 0.300 . 1 . . . A 17 LYS CB . 11559 1 187 . 1 1 17 17 LYS HB3 H 1 1.648 0.030 . 1 . . . A 17 LYS HB3 . 11559 1 188 . 1 1 17 17 LYS HB2 H 1 1.648 0.030 . 1 . . . A 17 LYS HB2 . 11559 1 189 . 1 1 17 17 LYS CG C 13 27.585 0.300 . 1 . . . A 17 LYS CG . 11559 1 190 . 1 1 17 17 LYS HG3 H 1 1.303 0.030 . 1 . . . A 17 LYS HG3 . 11559 1 191 . 1 1 17 17 LYS HG2 H 1 1.303 0.030 . 1 . . . A 17 LYS HG2 . 11559 1 192 . 1 1 17 17 LYS CD C 13 31.292 0.300 . 1 . . . A 17 LYS CD . 11559 1 193 . 1 1 17 17 LYS HD3 H 1 1.937 0.030 . 2 . . . A 17 LYS HD3 . 11559 1 194 . 1 1 17 17 LYS HD2 H 1 1.498 0.030 . 2 . . . A 17 LYS HD2 . 11559 1 195 . 1 1 17 17 LYS CE C 13 42.977 0.300 . 1 . . . A 17 LYS CE . 11559 1 196 . 1 1 17 17 LYS HE3 H 1 3.036 0.030 . 2 . . . A 17 LYS HE3 . 11559 1 197 . 1 1 17 17 LYS HE2 H 1 3.162 0.030 . 2 . . . A 17 LYS HE2 . 11559 1 198 . 1 1 17 17 LYS C C 13 174.135 0.300 . 1 . . . A 17 LYS C . 11559 1 199 . 1 1 18 18 HIS N N 15 114.056 0.300 . 1 . . . A 18 HIS N . 11559 1 200 . 1 1 18 18 HIS H H 1 8.328 0.030 . 1 . . . A 18 HIS H . 11559 1 201 . 1 1 18 18 HIS CA C 13 54.858 0.300 . 1 . . . A 18 HIS CA . 11559 1 202 . 1 1 18 18 HIS HA H 1 4.669 0.030 . 1 . . . A 18 HIS HA . 11559 1 203 . 1 1 18 18 HIS CB C 13 33.856 0.300 . 1 . . . A 18 HIS CB . 11559 1 204 . 1 1 18 18 HIS HB3 H 1 3.137 0.030 . 2 . . . A 18 HIS HB3 . 11559 1 205 . 1 1 18 18 HIS HB2 H 1 2.712 0.030 . 2 . . . A 18 HIS HB2 . 11559 1 206 . 1 1 18 18 HIS CD2 C 13 116.230 0.300 . 1 . . . A 18 HIS CD2 . 11559 1 207 . 1 1 18 18 HIS HD2 H 1 6.507 0.030 . 1 . . . A 18 HIS HD2 . 11559 1 208 . 1 1 18 18 HIS CE1 C 13 139.904 0.300 . 1 . . . A 18 HIS CE1 . 11559 1 209 . 1 1 18 18 HIS HE1 H 1 7.531 0.030 . 1 . . . A 18 HIS HE1 . 11559 1 210 . 1 1 18 18 HIS C C 13 176.605 0.300 . 1 . . . A 18 HIS C . 11559 1 211 . 1 1 19 19 SER N N 15 113.794 0.300 . 1 . . . A 19 SER N . 11559 1 212 . 1 1 19 19 SER H H 1 9.496 0.030 . 1 . . . A 19 SER H . 11559 1 213 . 1 1 19 19 SER CA C 13 61.078 0.300 . 1 . . . A 19 SER CA . 11559 1 214 . 1 1 19 19 SER HA H 1 4.098 0.030 . 1 . . . A 19 SER HA . 11559 1 215 . 1 1 19 19 SER CB C 13 63.279 0.300 . 1 . . . A 19 SER CB . 11559 1 216 . 1 1 19 19 SER HB3 H 1 4.142 0.030 . 2 . . . A 19 SER HB3 . 11559 1 217 . 1 1 19 19 SER HB2 H 1 3.689 0.030 . 2 . . . A 19 SER HB2 . 11559 1 218 . 1 1 19 19 SER C C 13 175.627 0.300 . 1 . . . A 19 SER C . 11559 1 219 . 1 1 20 20 GLN N N 15 120.492 0.300 . 1 . . . A 20 GLN N . 11559 1 220 . 1 1 20 20 GLN H H 1 9.183 0.030 . 1 . . . A 20 GLN H . 11559 1 221 . 1 1 20 20 GLN CA C 13 55.124 0.300 . 1 . . . A 20 GLN CA . 11559 1 222 . 1 1 20 20 GLN HA H 1 4.687 0.030 . 1 . . . A 20 GLN HA . 11559 1 223 . 1 1 20 20 GLN CB C 13 29.407 0.300 . 1 . . . A 20 GLN CB . 11559 1 224 . 1 1 20 20 GLN HB3 H 1 2.640 0.030 . 2 . . . A 20 GLN HB3 . 11559 1 225 . 1 1 20 20 GLN HB2 H 1 2.069 0.030 . 2 . . . A 20 GLN HB2 . 11559 1 226 . 1 1 20 20 GLN CG C 13 35.089 0.300 . 1 . . . A 20 GLN CG . 11559 1 227 . 1 1 20 20 GLN HG3 H 1 2.460 0.030 . 1 . . . A 20 GLN HG3 . 11559 1 228 . 1 1 20 20 GLN HG2 H 1 2.460 0.030 . 1 . . . A 20 GLN HG2 . 11559 1 229 . 1 1 20 20 GLN NE2 N 15 112.551 0.300 . 1 . . . A 20 GLN NE2 . 11559 1 230 . 1 1 20 20 GLN HE22 H 1 7.626 0.030 . 2 . . . A 20 GLN HE22 . 11559 1 231 . 1 1 20 20 GLN HE21 H 1 6.936 0.030 . 2 . . . A 20 GLN HE21 . 11559 1 232 . 1 1 20 20 GLN C C 13 176.320 0.300 . 1 . . . A 20 GLN C . 11559 1 233 . 1 1 21 21 SER N N 15 121.321 0.300 . 1 . . . A 21 SER N . 11559 1 234 . 1 1 21 21 SER H H 1 7.850 0.030 . 1 . . . A 21 SER H . 11559 1 235 . 1 1 21 21 SER CA C 13 61.611 0.300 . 1 . . . A 21 SER CA . 11559 1 236 . 1 1 21 21 SER HA H 1 3.863 0.030 . 1 . . . A 21 SER HA . 11559 1 237 . 1 1 21 21 SER CB C 13 63.765 0.300 . 1 . . . A 21 SER CB . 11559 1 238 . 1 1 21 21 SER HB3 H 1 3.573 0.030 . 1 . . . A 21 SER HB3 . 11559 1 239 . 1 1 21 21 SER HB2 H 1 3.573 0.030 . 1 . . . A 21 SER HB2 . 11559 1 240 . 1 1 21 21 SER C C 13 172.979 0.300 . 1 . . . A 21 SER C . 11559 1 241 . 1 1 22 22 ARG N N 15 122.176 0.300 . 1 . . . A 22 ARG N . 11559 1 242 . 1 1 22 22 ARG H H 1 8.277 0.030 . 1 . . . A 22 ARG H . 11559 1 243 . 1 1 22 22 ARG CA C 13 59.392 0.300 . 1 . . . A 22 ARG CA . 11559 1 244 . 1 1 22 22 ARG HA H 1 4.083 0.030 . 1 . . . A 22 ARG HA . 11559 1 245 . 1 1 22 22 ARG CB C 13 29.468 0.300 . 1 . . . A 22 ARG CB . 11559 1 246 . 1 1 22 22 ARG HB3 H 1 1.883 0.030 . 1 . . . A 22 ARG HB3 . 11559 1 247 . 1 1 22 22 ARG HB2 H 1 1.883 0.030 . 1 . . . A 22 ARG HB2 . 11559 1 248 . 1 1 22 22 ARG CG C 13 26.469 0.300 . 1 . . . A 22 ARG CG . 11559 1 249 . 1 1 22 22 ARG HG3 H 1 1.666 0.030 . 1 . . . A 22 ARG HG3 . 11559 1 250 . 1 1 22 22 ARG HG2 H 1 1.666 0.030 . 1 . . . A 22 ARG HG2 . 11559 1 251 . 1 1 22 22 ARG CD C 13 43.860 0.300 . 1 . . . A 22 ARG CD . 11559 1 252 . 1 1 22 22 ARG HD3 H 1 3.201 0.030 . 2 . . . A 22 ARG HD3 . 11559 1 253 . 1 1 22 22 ARG HD2 H 1 3.090 0.030 . 2 . . . A 22 ARG HD2 . 11559 1 254 . 1 1 22 22 ARG NE N 15 84.488 0.300 . 1 . . . A 22 ARG NE . 11559 1 255 . 1 1 22 22 ARG HE H 1 7.722 0.030 . 1 . . . A 22 ARG HE . 11559 1 256 . 1 1 22 22 ARG C C 13 176.692 0.300 . 1 . . . A 22 ARG C . 11559 1 257 . 1 1 23 23 ARG N N 15 117.964 0.300 . 1 . . . A 23 ARG N . 11559 1 258 . 1 1 23 23 ARG H H 1 8.342 0.030 . 1 . . . A 23 ARG H . 11559 1 259 . 1 1 23 23 ARG CA C 13 53.313 0.300 . 1 . . . A 23 ARG CA . 11559 1 260 . 1 1 23 23 ARG HA H 1 4.831 0.030 . 1 . . . A 23 ARG HA . 11559 1 261 . 1 1 23 23 ARG CB C 13 31.984 0.300 . 1 . . . A 23 ARG CB . 11559 1 262 . 1 1 23 23 ARG HB3 H 1 1.880 0.030 . 2 . . . A 23 ARG HB3 . 11559 1 263 . 1 1 23 23 ARG HB2 H 1 1.753 0.030 . 2 . . . A 23 ARG HB2 . 11559 1 264 . 1 1 23 23 ARG CG C 13 27.651 0.300 . 1 . . . A 23 ARG CG . 11559 1 265 . 1 1 23 23 ARG HG3 H 1 1.538 0.030 . 1 . . . A 23 ARG HG3 . 11559 1 266 . 1 1 23 23 ARG HG2 H 1 1.538 0.030 . 1 . . . A 23 ARG HG2 . 11559 1 267 . 1 1 23 23 ARG CD C 13 43.604 0.300 . 1 . . . A 23 ARG CD . 11559 1 268 . 1 1 23 23 ARG HD3 H 1 3.238 0.030 . 1 . . . A 23 ARG HD3 . 11559 1 269 . 1 1 23 23 ARG HD2 H 1 3.238 0.030 . 1 . . . A 23 ARG HD2 . 11559 1 270 . 1 1 23 23 ARG NE N 15 84.900 0.300 . 1 . . . A 23 ARG NE . 11559 1 271 . 1 1 23 23 ARG HE H 1 7.586 0.030 . 1 . . . A 23 ARG HE . 11559 1 272 . 1 1 23 23 ARG C C 13 174.325 0.300 . 1 . . . A 23 ARG C . 11559 1 273 . 1 1 24 24 PRO CA C 13 62.634 0.300 . 1 . . . A 24 PRO CA . 11559 1 274 . 1 1 24 24 PRO HA H 1 4.430 0.030 . 1 . . . A 24 PRO HA . 11559 1 275 . 1 1 24 24 PRO CB C 13 27.434 0.300 . 1 . . . A 24 PRO CB . 11559 1 276 . 1 1 24 24 PRO HB2 H 1 2.585 0.030 . 2 . . . A 24 PRO HB2 . 11559 1 277 . 1 1 24 24 PRO HB3 H 1 1.865 0.030 . 2 . . . A 24 PRO HB3 . 11559 1 278 . 1 1 24 24 PRO CG C 13 27.090 0.300 . 1 . . . A 24 PRO CG . 11559 1 279 . 1 1 24 24 PRO HG3 H 1 2.117 0.030 . 2 . . . A 24 PRO HG3 . 11559 1 280 . 1 1 24 24 PRO HG2 H 1 2.006 0.030 . 2 . . . A 24 PRO HG2 . 11559 1 281 . 1 1 24 24 PRO CD C 13 50.116 0.300 . 1 . . . A 24 PRO CD . 11559 1 282 . 1 1 24 24 PRO HD3 H 1 3.678 0.030 . 2 . . . A 24 PRO HD3 . 11559 1 283 . 1 1 24 24 PRO HD2 H 1 3.496 0.030 . 2 . . . A 24 PRO HD2 . 11559 1 284 . 1 1 24 24 PRO C C 13 173.899 0.300 . 1 . . . A 24 PRO C . 11559 1 285 . 1 1 25 25 SER N N 15 121.147 0.300 . 1 . . . A 25 SER N . 11559 1 286 . 1 1 25 25 SER H H 1 9.116 0.030 . 1 . . . A 25 SER H . 11559 1 287 . 1 1 25 25 SER CA C 13 58.162 0.300 . 1 . . . A 25 SER CA . 11559 1 288 . 1 1 25 25 SER HA H 1 4.413 0.030 . 1 . . . A 25 SER HA . 11559 1 289 . 1 1 25 25 SER CB C 13 65.761 0.300 . 1 . . . A 25 SER CB . 11559 1 290 . 1 1 25 25 SER HB3 H 1 3.740 0.030 . 2 . . . A 25 SER HB3 . 11559 1 291 . 1 1 25 25 SER HB2 H 1 3.537 0.030 . 2 . . . A 25 SER HB2 . 11559 1 292 . 1 1 25 25 SER C C 13 172.305 0.300 . 1 . . . A 25 SER C . 11559 1 293 . 1 1 26 26 SER N N 15 118.949 0.300 . 1 . . . A 26 SER N . 11559 1 294 . 1 1 26 26 SER H H 1 8.968 0.030 . 1 . . . A 26 SER H . 11559 1 295 . 1 1 26 26 SER CA C 13 56.981 0.300 . 1 . . . A 26 SER CA . 11559 1 296 . 1 1 26 26 SER HA H 1 5.022 0.030 . 1 . . . A 26 SER HA . 11559 1 297 . 1 1 26 26 SER CB C 13 69.067 0.300 . 1 . . . A 26 SER CB . 11559 1 298 . 1 1 26 26 SER HB3 H 1 3.811 0.030 . 2 . . . A 26 SER HB3 . 11559 1 299 . 1 1 26 26 SER HB2 H 1 4.632 0.030 . 2 . . . A 26 SER HB2 . 11559 1 300 . 1 1 26 26 SER C C 13 174.563 0.300 . 1 . . . A 26 SER C . 11559 1 301 . 1 1 27 27 TRP N N 15 118.756 0.300 . 1 . . . A 27 TRP N . 11559 1 302 . 1 1 27 27 TRP H H 1 8.596 0.030 . 1 . . . A 27 TRP H . 11559 1 303 . 1 1 27 27 TRP CA C 13 58.154 0.300 . 1 . . . A 27 TRP CA . 11559 1 304 . 1 1 27 27 TRP HA H 1 4.366 0.030 . 1 . . . A 27 TRP HA . 11559 1 305 . 1 1 27 27 TRP CB C 13 27.155 0.300 . 1 . . . A 27 TRP CB . 11559 1 306 . 1 1 27 27 TRP HB3 H 1 3.168 0.030 . 2 . . . A 27 TRP HB3 . 11559 1 307 . 1 1 27 27 TRP HB2 H 1 3.571 0.030 . 2 . . . A 27 TRP HB2 . 11559 1 308 . 1 1 27 27 TRP CD1 C 13 126.077 0.300 . 1 . . . A 27 TRP CD1 . 11559 1 309 . 1 1 27 27 TRP HD1 H 1 7.319 0.030 . 1 . . . A 27 TRP HD1 . 11559 1 310 . 1 1 27 27 TRP NE1 N 15 132.720 0.300 . 1 . . . A 27 TRP NE1 . 11559 1 311 . 1 1 27 27 TRP HE1 H 1 10.008 0.030 . 1 . . . A 27 TRP HE1 . 11559 1 312 . 1 1 27 27 TRP CE3 C 13 120.515 0.300 . 1 . . . A 27 TRP CE3 . 11559 1 313 . 1 1 27 27 TRP HE3 H 1 7.399 0.030 . 1 . . . A 27 TRP HE3 . 11559 1 314 . 1 1 27 27 TRP CZ2 C 13 115.833 0.300 . 1 . . . A 27 TRP CZ2 . 11559 1 315 . 1 1 27 27 TRP HZ2 H 1 7.282 0.030 . 1 . . . A 27 TRP HZ2 . 11559 1 316 . 1 1 27 27 TRP CZ3 C 13 121.987 0.300 . 1 . . . A 27 TRP CZ3 . 11559 1 317 . 1 1 27 27 TRP HZ3 H 1 7.085 0.030 . 1 . . . A 27 TRP HZ3 . 11559 1 318 . 1 1 27 27 TRP CH2 C 13 124.975 0.300 . 1 . . . A 27 TRP CH2 . 11559 1 319 . 1 1 27 27 TRP HH2 H 1 7.156 0.030 . 1 . . . A 27 TRP HH2 . 11559 1 320 . 1 1 27 27 TRP C C 13 176.344 0.300 . 1 . . . A 27 TRP C . 11559 1 321 . 1 1 28 28 ARG N N 15 117.863 0.300 . 1 . . . A 28 ARG N . 11559 1 322 . 1 1 28 28 ARG H H 1 7.041 0.030 . 1 . . . A 28 ARG H . 11559 1 323 . 1 1 28 28 ARG CA C 13 57.009 0.300 . 1 . . . A 28 ARG CA . 11559 1 324 . 1 1 28 28 ARG HA H 1 3.532 0.030 . 1 . . . A 28 ARG HA . 11559 1 325 . 1 1 28 28 ARG CB C 13 30.083 0.300 . 1 . . . A 28 ARG CB . 11559 1 326 . 1 1 28 28 ARG HB3 H 1 0.956 0.030 . 2 . . . A 28 ARG HB3 . 11559 1 327 . 1 1 28 28 ARG HB2 H 1 0.676 0.030 . 2 . . . A 28 ARG HB2 . 11559 1 328 . 1 1 28 28 ARG CG C 13 25.981 0.300 . 1 . . . A 28 ARG CG . 11559 1 329 . 1 1 28 28 ARG HG3 H 1 0.002 0.030 . 2 . . . A 28 ARG HG3 . 11559 1 330 . 1 1 28 28 ARG HG2 H 1 -0.603 0.030 . 2 . . . A 28 ARG HG2 . 11559 1 331 . 1 1 28 28 ARG CD C 13 42.465 0.300 . 1 . . . A 28 ARG CD . 11559 1 332 . 1 1 28 28 ARG HD3 H 1 2.638 0.030 . 2 . . . A 28 ARG HD3 . 11559 1 333 . 1 1 28 28 ARG HD2 H 1 2.433 0.030 . 2 . . . A 28 ARG HD2 . 11559 1 334 . 1 1 28 28 ARG NE N 15 84.323 0.300 . 1 . . . A 28 ARG NE . 11559 1 335 . 1 1 28 28 ARG HE H 1 6.437 0.030 . 1 . . . A 28 ARG HE . 11559 1 336 . 1 1 28 28 ARG C C 13 176.536 0.300 . 1 . . . A 28 ARG C . 11559 1 337 . 1 1 29 29 GLN N N 15 118.340 0.300 . 1 . . . A 29 GLN N . 11559 1 338 . 1 1 29 29 GLN H H 1 6.911 0.030 . 1 . . . A 29 GLN H . 11559 1 339 . 1 1 29 29 GLN CA C 13 55.722 0.300 . 1 . . . A 29 GLN CA . 11559 1 340 . 1 1 29 29 GLN HA H 1 4.258 0.030 . 1 . . . A 29 GLN HA . 11559 1 341 . 1 1 29 29 GLN HB3 H 1 1.710 0.030 . 1 . . . A 29 GLN HB3 . 11559 1 342 . 1 1 29 29 GLN HB2 H 1 1.710 0.030 . 1 . . . A 29 GLN HB2 . 11559 1 343 . 1 1 29 29 GLN CG C 13 34.218 0.300 . 1 . . . A 29 GLN CG . 11559 1 344 . 1 1 29 29 GLN HG3 H 1 2.064 0.030 . 1 . . . A 29 GLN HG3 . 11559 1 345 . 1 1 29 29 GLN HG2 H 1 2.064 0.030 . 1 . . . A 29 GLN HG2 . 11559 1 346 . 1 1 29 29 GLN NE2 N 15 111.040 0.300 . 1 . . . A 29 GLN NE2 . 11559 1 347 . 1 1 29 29 GLN HE22 H 1 7.415 0.030 . 2 . . . A 29 GLN HE22 . 11559 1 348 . 1 1 29 29 GLN HE21 H 1 6.538 0.030 . 2 . . . A 29 GLN HE21 . 11559 1 349 . 1 1 30 30 GLU H H 1 8.640 0.030 . 1 . . . A 30 GLU H . 11559 1 350 . 1 1 30 30 GLU CA C 13 59.316 0.300 . 1 . . . A 30 GLU CA . 11559 1 351 . 1 1 30 30 GLU HA H 1 4.039 0.030 . 1 . . . A 30 GLU HA . 11559 1 352 . 1 1 30 30 GLU CB C 13 29.873 0.300 . 1 . . . A 30 GLU CB . 11559 1 353 . 1 1 30 30 GLU HB3 H 1 2.035 0.030 . 2 . . . A 30 GLU HB3 . 11559 1 354 . 1 1 30 30 GLU HB2 H 1 1.979 0.030 . 2 . . . A 30 GLU HB2 . 11559 1 355 . 1 1 30 30 GLU CG C 13 35.996 0.300 . 1 . . . A 30 GLU CG . 11559 1 356 . 1 1 30 30 GLU HG3 H 1 2.289 0.030 . 1 . . . A 30 GLU HG3 . 11559 1 357 . 1 1 30 30 GLU HG2 H 1 2.289 0.030 . 1 . . . A 30 GLU HG2 . 11559 1 358 . 1 1 30 30 GLU C C 13 176.574 0.300 . 1 . . . A 30 GLU C . 11559 1 359 . 1 1 31 31 LYS N N 15 117.834 0.300 . 1 . . . A 31 LYS N . 11559 1 360 . 1 1 31 31 LYS H H 1 8.009 0.030 . 1 . . . A 31 LYS H . 11559 1 361 . 1 1 31 31 LYS CA C 13 55.330 0.300 . 1 . . . A 31 LYS CA . 11559 1 362 . 1 1 31 31 LYS HA H 1 4.665 0.030 . 1 . . . A 31 LYS HA . 11559 1 363 . 1 1 31 31 LYS CB C 13 34.005 0.300 . 1 . . . A 31 LYS CB . 11559 1 364 . 1 1 31 31 LYS HB3 H 1 1.663 0.030 . 1 . . . A 31 LYS HB3 . 11559 1 365 . 1 1 31 31 LYS HB2 H 1 1.663 0.030 . 1 . . . A 31 LYS HB2 . 11559 1 366 . 1 1 31 31 LYS CG C 13 24.749 0.300 . 1 . . . A 31 LYS CG . 11559 1 367 . 1 1 31 31 LYS HG3 H 1 1.344 0.030 . 2 . . . A 31 LYS HG3 . 11559 1 368 . 1 1 31 31 LYS HG2 H 1 1.203 0.030 . 2 . . . A 31 LYS HG2 . 11559 1 369 . 1 1 31 31 LYS CD C 13 29.232 0.300 . 1 . . . A 31 LYS CD . 11559 1 370 . 1 1 31 31 LYS HD3 H 1 1.659 0.030 . 1 . . . A 31 LYS HD3 . 11559 1 371 . 1 1 31 31 LYS HD2 H 1 1.659 0.030 . 1 . . . A 31 LYS HD2 . 11559 1 372 . 1 1 31 31 LYS CE C 13 42.107 0.300 . 1 . . . A 31 LYS CE . 11559 1 373 . 1 1 31 31 LYS HE3 H 1 2.941 0.030 . 1 . . . A 31 LYS HE3 . 11559 1 374 . 1 1 31 31 LYS HE2 H 1 2.941 0.030 . 1 . . . A 31 LYS HE2 . 11559 1 375 . 1 1 31 31 LYS C C 13 174.466 0.300 . 1 . . . A 31 LYS C . 11559 1 376 . 1 1 32 32 ILE N N 15 126.195 0.300 . 1 . . . A 32 ILE N . 11559 1 377 . 1 1 32 32 ILE H H 1 7.825 0.030 . 1 . . . A 32 ILE H . 11559 1 378 . 1 1 32 32 ILE CA C 13 60.925 0.300 . 1 . . . A 32 ILE CA . 11559 1 379 . 1 1 32 32 ILE HA H 1 3.849 0.030 . 1 . . . A 32 ILE HA . 11559 1 380 . 1 1 32 32 ILE CB C 13 37.444 0.300 . 1 . . . A 32 ILE CB . 11559 1 381 . 1 1 32 32 ILE HB H 1 1.238 0.030 . 1 . . . A 32 ILE HB . 11559 1 382 . 1 1 32 32 ILE CG1 C 13 27.026 0.300 . 1 . . . A 32 ILE CG1 . 11559 1 383 . 1 1 32 32 ILE HG13 H 1 1.196 0.030 . 2 . . . A 32 ILE HG13 . 11559 1 384 . 1 1 32 32 ILE HG12 H 1 1.104 0.030 . 2 . . . A 32 ILE HG12 . 11559 1 385 . 1 1 32 32 ILE CG2 C 13 16.502 0.300 . 1 . . . A 32 ILE CG2 . 11559 1 386 . 1 1 32 32 ILE HG21 H 1 0.537 0.030 . 1 . . . A 32 ILE HG21 . 11559 1 387 . 1 1 32 32 ILE HG22 H 1 0.537 0.030 . 1 . . . A 32 ILE HG22 . 11559 1 388 . 1 1 32 32 ILE HG23 H 1 0.537 0.030 . 1 . . . A 32 ILE HG23 . 11559 1 389 . 1 1 32 32 ILE CD1 C 13 12.775 0.300 . 1 . . . A 32 ILE CD1 . 11559 1 390 . 1 1 32 32 ILE HD11 H 1 0.648 0.030 . 1 . . . A 32 ILE HD11 . 11559 1 391 . 1 1 32 32 ILE HD12 H 1 0.648 0.030 . 1 . . . A 32 ILE HD12 . 11559 1 392 . 1 1 32 32 ILE HD13 H 1 0.648 0.030 . 1 . . . A 32 ILE HD13 . 11559 1 393 . 1 1 32 32 ILE C C 13 175.619 0.300 . 1 . . . A 32 ILE C . 11559 1 394 . 1 1 33 33 THR N N 15 116.444 0.300 . 1 . . . A 33 THR N . 11559 1 395 . 1 1 33 33 THR H H 1 8.189 0.030 . 1 . . . A 33 THR H . 11559 1 396 . 1 1 33 33 THR CA C 13 60.777 0.300 . 1 . . . A 33 THR CA . 11559 1 397 . 1 1 33 33 THR HA H 1 4.347 0.030 . 1 . . . A 33 THR HA . 11559 1 398 . 1 1 33 33 THR CB C 13 69.943 0.300 . 1 . . . A 33 THR CB . 11559 1 399 . 1 1 33 33 THR HB H 1 4.418 0.030 . 1 . . . A 33 THR HB . 11559 1 400 . 1 1 33 33 THR CG2 C 13 21.314 0.300 . 1 . . . A 33 THR CG2 . 11559 1 401 . 1 1 33 33 THR HG21 H 1 1.054 0.030 . 1 . . . A 33 THR HG21 . 11559 1 402 . 1 1 33 33 THR HG22 H 1 1.054 0.030 . 1 . . . A 33 THR HG22 . 11559 1 403 . 1 1 33 33 THR HG23 H 1 1.054 0.030 . 1 . . . A 33 THR HG23 . 11559 1 404 . 1 1 33 33 THR C C 13 175.306 0.300 . 1 . . . A 33 THR C . 11559 1 405 . 1 1 34 34 ARG N N 15 123.910 0.300 . 1 . . . A 34 ARG N . 11559 1 406 . 1 1 34 34 ARG H H 1 7.566 0.030 . 1 . . . A 34 ARG H . 11559 1 407 . 1 1 34 34 ARG CA C 13 55.784 0.300 . 1 . . . A 34 ARG CA . 11559 1 408 . 1 1 34 34 ARG HA H 1 4.598 0.030 . 1 . . . A 34 ARG HA . 11559 1 409 . 1 1 34 34 ARG CB C 13 30.826 0.300 . 1 . . . A 34 ARG CB . 11559 1 410 . 1 1 34 34 ARG HB3 H 1 2.029 0.030 . 2 . . . A 34 ARG HB3 . 11559 1 411 . 1 1 34 34 ARG HB2 H 1 1.989 0.030 . 2 . . . A 34 ARG HB2 . 11559 1 412 . 1 1 34 34 ARG CG C 13 28.041 0.300 . 1 . . . A 34 ARG CG . 11559 1 413 . 1 1 34 34 ARG HG3 H 1 1.625 0.030 . 2 . . . A 34 ARG HG3 . 11559 1 414 . 1 1 34 34 ARG HG2 H 1 1.478 0.030 . 2 . . . A 34 ARG HG2 . 11559 1 415 . 1 1 34 34 ARG CD C 13 43.641 0.300 . 1 . . . A 34 ARG CD . 11559 1 416 . 1 1 34 34 ARG HD3 H 1 2.524 0.030 . 2 . . . A 34 ARG HD3 . 11559 1 417 . 1 1 34 34 ARG HD2 H 1 3.729 0.030 . 2 . . . A 34 ARG HD2 . 11559 1 418 . 1 1 34 34 ARG NE N 15 80.972 0.300 . 1 . . . A 34 ARG NE . 11559 1 419 . 1 1 34 34 ARG HE H 1 7.527 0.030 . 1 . . . A 34 ARG HE . 11559 1 420 . 1 1 34 34 ARG C C 13 174.569 0.300 . 1 . . . A 34 ARG C . 11559 1 421 . 1 1 35 35 THR N N 15 113.540 0.300 . 1 . . . A 35 THR N . 11559 1 422 . 1 1 35 35 THR H H 1 8.994 0.030 . 1 . . . A 35 THR H . 11559 1 423 . 1 1 35 35 THR CA C 13 61.016 0.300 . 1 . . . A 35 THR CA . 11559 1 424 . 1 1 35 35 THR HA H 1 4.597 0.030 . 1 . . . A 35 THR HA . 11559 1 425 . 1 1 35 35 THR CB C 13 71.720 0.300 . 1 . . . A 35 THR CB . 11559 1 426 . 1 1 35 35 THR HB H 1 4.826 0.030 . 1 . . . A 35 THR HB . 11559 1 427 . 1 1 35 35 THR CG2 C 13 22.098 0.300 . 1 . . . A 35 THR CG2 . 11559 1 428 . 1 1 35 35 THR HG21 H 1 1.409 0.030 . 1 . . . A 35 THR HG21 . 11559 1 429 . 1 1 35 35 THR HG22 H 1 1.409 0.030 . 1 . . . A 35 THR HG22 . 11559 1 430 . 1 1 35 35 THR HG23 H 1 1.409 0.030 . 1 . . . A 35 THR HG23 . 11559 1 431 . 1 1 35 35 THR C C 13 176.501 0.300 . 1 . . . A 35 THR C . 11559 1 432 . 1 1 36 36 LYS N N 15 122.441 0.300 . 1 . . . A 36 LYS N . 11559 1 433 . 1 1 36 36 LYS H H 1 8.835 0.030 . 1 . . . A 36 LYS H . 11559 1 434 . 1 1 36 36 LYS CA C 13 60.482 0.300 . 1 . . . A 36 LYS CA . 11559 1 435 . 1 1 36 36 LYS HA H 1 3.433 0.030 . 1 . . . A 36 LYS HA . 11559 1 436 . 1 1 36 36 LYS CB C 13 32.055 0.300 . 1 . . . A 36 LYS CB . 11559 1 437 . 1 1 36 36 LYS HB3 H 1 1.362 0.030 . 2 . . . A 36 LYS HB3 . 11559 1 438 . 1 1 36 36 LYS HB2 H 1 1.095 0.030 . 2 . . . A 36 LYS HB2 . 11559 1 439 . 1 1 36 36 LYS CG C 13 24.581 0.300 . 1 . . . A 36 LYS CG . 11559 1 440 . 1 1 36 36 LYS HG3 H 1 1.019 0.030 . 2 . . . A 36 LYS HG3 . 11559 1 441 . 1 1 36 36 LYS HG2 H 1 0.780 0.030 . 2 . . . A 36 LYS HG2 . 11559 1 442 . 1 1 36 36 LYS CD C 13 29.809 0.300 . 1 . . . A 36 LYS CD . 11559 1 443 . 1 1 36 36 LYS HD3 H 1 1.479 0.030 . 1 . . . A 36 LYS HD3 . 11559 1 444 . 1 1 36 36 LYS HD2 H 1 1.479 0.030 . 1 . . . A 36 LYS HD2 . 11559 1 445 . 1 1 36 36 LYS CE C 13 41.788 0.300 . 1 . . . A 36 LYS CE . 11559 1 446 . 1 1 36 36 LYS HE3 H 1 2.801 0.030 . 1 . . . A 36 LYS HE3 . 11559 1 447 . 1 1 36 36 LYS HE2 H 1 2.801 0.030 . 1 . . . A 36 LYS HE2 . 11559 1 448 . 1 1 36 36 LYS C C 13 177.781 0.300 . 1 . . . A 36 LYS C . 11559 1 449 . 1 1 37 37 GLU N N 15 118.302 0.300 . 1 . . . A 37 GLU N . 11559 1 450 . 1 1 37 37 GLU H H 1 8.526 0.030 . 1 . . . A 37 GLU H . 11559 1 451 . 1 1 37 37 GLU CA C 13 60.768 0.300 . 1 . . . A 37 GLU CA . 11559 1 452 . 1 1 37 37 GLU HA H 1 3.892 0.030 . 1 . . . A 37 GLU HA . 11559 1 453 . 1 1 37 37 GLU CB C 13 28.656 0.300 . 1 . . . A 37 GLU CB . 11559 1 454 . 1 1 37 37 GLU HB3 H 1 2.055 0.030 . 2 . . . A 37 GLU HB3 . 11559 1 455 . 1 1 37 37 GLU HB2 H 1 1.906 0.030 . 2 . . . A 37 GLU HB2 . 11559 1 456 . 1 1 37 37 GLU CG C 13 37.333 0.300 . 1 . . . A 37 GLU CG . 11559 1 457 . 1 1 37 37 GLU HG3 H 1 2.431 0.030 . 2 . . . A 37 GLU HG3 . 11559 1 458 . 1 1 37 37 GLU HG2 H 1 2.213 0.030 . 2 . . . A 37 GLU HG2 . 11559 1 459 . 1 1 37 37 GLU C C 13 179.837 0.300 . 1 . . . A 37 GLU C . 11559 1 460 . 1 1 38 38 GLU N N 15 121.707 0.300 . 1 . . . A 38 GLU N . 11559 1 461 . 1 1 38 38 GLU H H 1 7.927 0.030 . 1 . . . A 38 GLU H . 11559 1 462 . 1 1 38 38 GLU CA C 13 59.022 0.300 . 1 . . . A 38 GLU CA . 11559 1 463 . 1 1 38 38 GLU HA H 1 3.950 0.030 . 1 . . . A 38 GLU HA . 11559 1 464 . 1 1 38 38 GLU CB C 13 30.218 0.300 . 1 . . . A 38 GLU CB . 11559 1 465 . 1 1 38 38 GLU HB3 H 1 2.410 0.030 . 2 . . . A 38 GLU HB3 . 11559 1 466 . 1 1 38 38 GLU HB2 H 1 1.911 0.030 . 2 . . . A 38 GLU HB2 . 11559 1 467 . 1 1 38 38 GLU CG C 13 37.568 0.300 . 1 . . . A 38 GLU CG . 11559 1 468 . 1 1 38 38 GLU HG3 H 1 2.383 0.030 . 2 . . . A 38 GLU HG3 . 11559 1 469 . 1 1 38 38 GLU HG2 H 1 2.258 0.030 . 2 . . . A 38 GLU HG2 . 11559 1 470 . 1 1 38 38 GLU C C 13 179.960 0.300 . 1 . . . A 38 GLU C . 11559 1 471 . 1 1 39 39 ALA N N 15 122.039 0.300 . 1 . . . A 39 ALA N . 11559 1 472 . 1 1 39 39 ALA H H 1 8.655 0.030 . 1 . . . A 39 ALA H . 11559 1 473 . 1 1 39 39 ALA CA C 13 55.034 0.300 . 1 . . . A 39 ALA CA . 11559 1 474 . 1 1 39 39 ALA HA H 1 3.992 0.030 . 1 . . . A 39 ALA HA . 11559 1 475 . 1 1 39 39 ALA CB C 13 18.829 0.300 . 1 . . . A 39 ALA CB . 11559 1 476 . 1 1 39 39 ALA HB1 H 1 1.422 0.030 . 1 . . . A 39 ALA HB1 . 11559 1 477 . 1 1 39 39 ALA HB2 H 1 1.422 0.030 . 1 . . . A 39 ALA HB2 . 11559 1 478 . 1 1 39 39 ALA HB3 H 1 1.422 0.030 . 1 . . . A 39 ALA HB3 . 11559 1 479 . 1 1 39 39 ALA C C 13 178.198 0.300 . 1 . . . A 39 ALA C . 11559 1 480 . 1 1 40 40 LEU N N 15 120.189 0.300 . 1 . . . A 40 LEU N . 11559 1 481 . 1 1 40 40 LEU H H 1 8.192 0.030 . 1 . . . A 40 LEU H . 11559 1 482 . 1 1 40 40 LEU CA C 13 57.514 0.300 . 1 . . . A 40 LEU CA . 11559 1 483 . 1 1 40 40 LEU HA H 1 3.886 0.030 . 1 . . . A 40 LEU HA . 11559 1 484 . 1 1 40 40 LEU CB C 13 41.432 0.300 . 1 . . . A 40 LEU CB . 11559 1 485 . 1 1 40 40 LEU HB3 H 1 2.017 0.030 . 2 . . . A 40 LEU HB3 . 11559 1 486 . 1 1 40 40 LEU HB2 H 1 1.438 0.030 . 2 . . . A 40 LEU HB2 . 11559 1 487 . 1 1 40 40 LEU CG C 13 26.810 0.300 . 1 . . . A 40 LEU CG . 11559 1 488 . 1 1 40 40 LEU HG H 1 1.667 0.030 . 1 . . . A 40 LEU HG . 11559 1 489 . 1 1 40 40 LEU CD1 C 13 22.884 0.300 . 2 . . . A 40 LEU CD1 . 11559 1 490 . 1 1 40 40 LEU HD11 H 1 1.013 0.030 . 2 . . . A 40 LEU HD11 . 11559 1 491 . 1 1 40 40 LEU HD12 H 1 1.013 0.030 . 2 . . . A 40 LEU HD12 . 11559 1 492 . 1 1 40 40 LEU HD13 H 1 1.013 0.030 . 2 . . . A 40 LEU HD13 . 11559 1 493 . 1 1 40 40 LEU CD2 C 13 25.901 0.300 . 2 . . . A 40 LEU CD2 . 11559 1 494 . 1 1 40 40 LEU HD21 H 1 1.084 0.030 . 2 . . . A 40 LEU HD21 . 11559 1 495 . 1 1 40 40 LEU HD22 H 1 1.084 0.030 . 2 . . . A 40 LEU HD22 . 11559 1 496 . 1 1 40 40 LEU HD23 H 1 1.084 0.030 . 2 . . . A 40 LEU HD23 . 11559 1 497 . 1 1 40 40 LEU C C 13 177.810 0.300 . 1 . . . A 40 LEU C . 11559 1 498 . 1 1 41 41 GLU N N 15 119.296 0.300 . 1 . . . A 41 GLU N . 11559 1 499 . 1 1 41 41 GLU H H 1 7.689 0.030 . 1 . . . A 41 GLU H . 11559 1 500 . 1 1 41 41 GLU CA C 13 59.534 0.300 . 1 . . . A 41 GLU CA . 11559 1 501 . 1 1 41 41 GLU HA H 1 4.028 0.030 . 1 . . . A 41 GLU HA . 11559 1 502 . 1 1 41 41 GLU CB C 13 29.377 0.300 . 1 . . . A 41 GLU CB . 11559 1 503 . 1 1 41 41 GLU HB3 H 1 2.045 0.030 . 1 . . . A 41 GLU HB3 . 11559 1 504 . 1 1 41 41 GLU HB2 H 1 2.045 0.030 . 1 . . . A 41 GLU HB2 . 11559 1 505 . 1 1 41 41 GLU CG C 13 36.027 0.300 . 1 . . . A 41 GLU CG . 11559 1 506 . 1 1 41 41 GLU HG3 H 1 2.314 0.030 . 2 . . . A 41 GLU HG3 . 11559 1 507 . 1 1 41 41 GLU HG2 H 1 2.187 0.030 . 2 . . . A 41 GLU HG2 . 11559 1 508 . 1 1 41 41 GLU C C 13 180.371 0.300 . 1 . . . A 41 GLU C . 11559 1 509 . 1 1 42 42 LEU N N 15 121.226 0.300 . 1 . . . A 42 LEU N . 11559 1 510 . 1 1 42 42 LEU H H 1 7.747 0.030 . 1 . . . A 42 LEU H . 11559 1 511 . 1 1 42 42 LEU CA C 13 57.681 0.300 . 1 . . . A 42 LEU CA . 11559 1 512 . 1 1 42 42 LEU HA H 1 3.623 0.030 . 1 . . . A 42 LEU HA . 11559 1 513 . 1 1 42 42 LEU CB C 13 41.578 0.300 . 1 . . . A 42 LEU CB . 11559 1 514 . 1 1 42 42 LEU HB3 H 1 1.935 0.030 . 2 . . . A 42 LEU HB3 . 11559 1 515 . 1 1 42 42 LEU HB2 H 1 0.983 0.030 . 2 . . . A 42 LEU HB2 . 11559 1 516 . 1 1 42 42 LEU CG C 13 26.966 0.300 . 1 . . . A 42 LEU CG . 11559 1 517 . 1 1 42 42 LEU HG H 1 1.540 0.030 . 1 . . . A 42 LEU HG . 11559 1 518 . 1 1 42 42 LEU CD1 C 13 25.411 0.300 . 2 . . . A 42 LEU CD1 . 11559 1 519 . 1 1 42 42 LEU HD11 H 1 0.810 0.030 . 2 . . . A 42 LEU HD11 . 11559 1 520 . 1 1 42 42 LEU HD12 H 1 0.810 0.030 . 2 . . . A 42 LEU HD12 . 11559 1 521 . 1 1 42 42 LEU HD13 H 1 0.810 0.030 . 2 . . . A 42 LEU HD13 . 11559 1 522 . 1 1 42 42 LEU CD2 C 13 22.730 0.300 . 2 . . . A 42 LEU CD2 . 11559 1 523 . 1 1 42 42 LEU HD21 H 1 0.645 0.030 . 2 . . . A 42 LEU HD21 . 11559 1 524 . 1 1 42 42 LEU HD22 H 1 0.645 0.030 . 2 . . . A 42 LEU HD22 . 11559 1 525 . 1 1 42 42 LEU HD23 H 1 0.645 0.030 . 2 . . . A 42 LEU HD23 . 11559 1 526 . 1 1 42 42 LEU C C 13 178.654 0.300 . 1 . . . A 42 LEU C . 11559 1 527 . 1 1 43 43 ILE N N 15 120.200 0.300 . 1 . . . A 43 ILE N . 11559 1 528 . 1 1 43 43 ILE H H 1 8.055 0.030 . 1 . . . A 43 ILE H . 11559 1 529 . 1 1 43 43 ILE CA C 13 62.568 0.300 . 1 . . . A 43 ILE CA . 11559 1 530 . 1 1 43 43 ILE HA H 1 3.649 0.030 . 1 . . . A 43 ILE HA . 11559 1 531 . 1 1 43 43 ILE CB C 13 35.499 0.300 . 1 . . . A 43 ILE CB . 11559 1 532 . 1 1 43 43 ILE HB H 1 2.310 0.030 . 1 . . . A 43 ILE HB . 11559 1 533 . 1 1 43 43 ILE CG1 C 13 27.316 0.300 . 1 . . . A 43 ILE CG1 . 11559 1 534 . 1 1 43 43 ILE HG13 H 1 1.530 0.030 . 2 . . . A 43 ILE HG13 . 11559 1 535 . 1 1 43 43 ILE HG12 H 1 1.200 0.030 . 2 . . . A 43 ILE HG12 . 11559 1 536 . 1 1 43 43 ILE CG2 C 13 16.460 0.300 . 1 . . . A 43 ILE CG2 . 11559 1 537 . 1 1 43 43 ILE HG21 H 1 0.781 0.030 . 1 . . . A 43 ILE HG21 . 11559 1 538 . 1 1 43 43 ILE HG22 H 1 0.781 0.030 . 1 . . . A 43 ILE HG22 . 11559 1 539 . 1 1 43 43 ILE HG23 H 1 0.781 0.030 . 1 . . . A 43 ILE HG23 . 11559 1 540 . 1 1 43 43 ILE CD1 C 13 10.594 0.300 . 1 . . . A 43 ILE CD1 . 11559 1 541 . 1 1 43 43 ILE HD11 H 1 0.721 0.030 . 1 . . . A 43 ILE HD11 . 11559 1 542 . 1 1 43 43 ILE HD12 H 1 0.721 0.030 . 1 . . . A 43 ILE HD12 . 11559 1 543 . 1 1 43 43 ILE HD13 H 1 0.721 0.030 . 1 . . . A 43 ILE HD13 . 11559 1 544 . 1 1 43 43 ILE C C 13 177.497 0.300 . 1 . . . A 43 ILE C . 11559 1 545 . 1 1 44 44 ASN N N 15 118.882 0.300 . 1 . . . A 44 ASN N . 11559 1 546 . 1 1 44 44 ASN H H 1 8.724 0.030 . 1 . . . A 44 ASN H . 11559 1 547 . 1 1 44 44 ASN CA C 13 56.023 0.300 . 1 . . . A 44 ASN CA . 11559 1 548 . 1 1 44 44 ASN HA H 1 4.518 0.030 . 1 . . . A 44 ASN HA . 11559 1 549 . 1 1 44 44 ASN CB C 13 37.717 0.300 . 1 . . . A 44 ASN CB . 11559 1 550 . 1 1 44 44 ASN HB3 H 1 2.782 0.030 . 2 . . . A 44 ASN HB3 . 11559 1 551 . 1 1 44 44 ASN HB2 H 1 2.654 0.030 . 2 . . . A 44 ASN HB2 . 11559 1 552 . 1 1 44 44 ASN ND2 N 15 109.981 0.300 . 1 . . . A 44 ASN ND2 . 11559 1 553 . 1 1 44 44 ASN HD22 H 1 7.294 0.030 . 2 . . . A 44 ASN HD22 . 11559 1 554 . 1 1 44 44 ASN HD21 H 1 6.601 0.030 . 2 . . . A 44 ASN HD21 . 11559 1 555 . 1 1 44 44 ASN C C 13 179.209 0.300 . 1 . . . A 44 ASN C . 11559 1 556 . 1 1 45 45 GLY N N 15 110.138 0.300 . 1 . . . A 45 GLY N . 11559 1 557 . 1 1 45 45 GLY H H 1 7.957 0.030 . 1 . . . A 45 GLY H . 11559 1 558 . 1 1 45 45 GLY CA C 13 47.069 0.300 . 1 . . . A 45 GLY CA . 11559 1 559 . 1 1 45 45 GLY HA3 H 1 3.848 0.030 . 1 . . . A 45 GLY HA3 . 11559 1 560 . 1 1 45 45 GLY HA2 H 1 3.848 0.030 . 1 . . . A 45 GLY HA2 . 11559 1 561 . 1 1 45 45 GLY C C 13 176.791 0.300 . 1 . . . A 45 GLY C . 11559 1 562 . 1 1 46 46 TYR N N 15 123.125 0.300 . 1 . . . A 46 TYR N . 11559 1 563 . 1 1 46 46 TYR H H 1 8.108 0.030 . 1 . . . A 46 TYR H . 11559 1 564 . 1 1 46 46 TYR CA C 13 58.711 0.300 . 1 . . . A 46 TYR CA . 11559 1 565 . 1 1 46 46 TYR HA H 1 4.409 0.030 . 1 . . . A 46 TYR HA . 11559 1 566 . 1 1 46 46 TYR CB C 13 36.031 0.300 . 1 . . . A 46 TYR CB . 11559 1 567 . 1 1 46 46 TYR HB3 H 1 3.156 0.030 . 2 . . . A 46 TYR HB3 . 11559 1 568 . 1 1 46 46 TYR HB2 H 1 2.849 0.030 . 2 . . . A 46 TYR HB2 . 11559 1 569 . 1 1 46 46 TYR CD1 C 13 131.330 0.300 . 1 . . . A 46 TYR CD1 . 11559 1 570 . 1 1 46 46 TYR HD1 H 1 6.635 0.030 . 1 . . . A 46 TYR HD1 . 11559 1 571 . 1 1 46 46 TYR CD2 C 13 131.330 0.300 . 1 . . . A 46 TYR CD2 . 11559 1 572 . 1 1 46 46 TYR HD2 H 1 6.635 0.030 . 1 . . . A 46 TYR HD2 . 11559 1 573 . 1 1 46 46 TYR CE1 C 13 117.260 0.300 . 1 . . . A 46 TYR CE1 . 11559 1 574 . 1 1 46 46 TYR HE1 H 1 6.158 0.030 . 1 . . . A 46 TYR HE1 . 11559 1 575 . 1 1 46 46 TYR CE2 C 13 117.260 0.300 . 1 . . . A 46 TYR CE2 . 11559 1 576 . 1 1 46 46 TYR HE2 H 1 6.158 0.030 . 1 . . . A 46 TYR HE2 . 11559 1 577 . 1 1 46 46 TYR C C 13 178.212 0.300 . 1 . . . A 46 TYR C . 11559 1 578 . 1 1 47 47 ILE N N 15 118.901 0.300 . 1 . . . A 47 ILE N . 11559 1 579 . 1 1 47 47 ILE H H 1 8.636 0.030 . 1 . . . A 47 ILE H . 11559 1 580 . 1 1 47 47 ILE CA C 13 67.100 0.300 . 1 . . . A 47 ILE CA . 11559 1 581 . 1 1 47 47 ILE HA H 1 3.515 0.030 . 1 . . . A 47 ILE HA . 11559 1 582 . 1 1 47 47 ILE CB C 13 38.295 0.300 . 1 . . . A 47 ILE CB . 11559 1 583 . 1 1 47 47 ILE HB H 1 2.058 0.030 . 1 . . . A 47 ILE HB . 11559 1 584 . 1 1 47 47 ILE CG1 C 13 30.796 0.300 . 1 . . . A 47 ILE CG1 . 11559 1 585 . 1 1 47 47 ILE HG13 H 1 2.102 0.030 . 2 . . . A 47 ILE HG13 . 11559 1 586 . 1 1 47 47 ILE HG12 H 1 1.005 0.030 . 2 . . . A 47 ILE HG12 . 11559 1 587 . 1 1 47 47 ILE CG2 C 13 17.249 0.300 . 1 . . . A 47 ILE CG2 . 11559 1 588 . 1 1 47 47 ILE HG21 H 1 0.978 0.030 . 1 . . . A 47 ILE HG21 . 11559 1 589 . 1 1 47 47 ILE HG22 H 1 0.978 0.030 . 1 . . . A 47 ILE HG22 . 11559 1 590 . 1 1 47 47 ILE HG23 H 1 0.978 0.030 . 1 . . . A 47 ILE HG23 . 11559 1 591 . 1 1 47 47 ILE CD1 C 13 14.241 0.300 . 1 . . . A 47 ILE CD1 . 11559 1 592 . 1 1 47 47 ILE HD11 H 1 0.992 0.030 . 1 . . . A 47 ILE HD11 . 11559 1 593 . 1 1 47 47 ILE HD12 H 1 0.992 0.030 . 1 . . . A 47 ILE HD12 . 11559 1 594 . 1 1 47 47 ILE HD13 H 1 0.992 0.030 . 1 . . . A 47 ILE HD13 . 11559 1 595 . 1 1 47 47 ILE C C 13 178.001 0.300 . 1 . . . A 47 ILE C . 11559 1 596 . 1 1 48 48 GLN N N 15 117.525 0.300 . 1 . . . A 48 GLN N . 11559 1 597 . 1 1 48 48 GLN H H 1 7.785 0.030 . 1 . . . A 48 GLN H . 11559 1 598 . 1 1 48 48 GLN CA C 13 59.221 0.300 . 1 . . . A 48 GLN CA . 11559 1 599 . 1 1 48 48 GLN HA H 1 4.045 0.030 . 1 . . . A 48 GLN HA . 11559 1 600 . 1 1 48 48 GLN CB C 13 27.996 0.300 . 1 . . . A 48 GLN CB . 11559 1 601 . 1 1 48 48 GLN HB3 H 1 2.260 0.030 . 2 . . . A 48 GLN HB3 . 11559 1 602 . 1 1 48 48 GLN HB2 H 1 2.224 0.030 . 2 . . . A 48 GLN HB2 . 11559 1 603 . 1 1 48 48 GLN CG C 13 33.625 0.300 . 1 . . . A 48 GLN CG . 11559 1 604 . 1 1 48 48 GLN HG3 H 1 2.502 0.030 . 1 . . . A 48 GLN HG3 . 11559 1 605 . 1 1 48 48 GLN HG2 H 1 2.502 0.030 . 1 . . . A 48 GLN HG2 . 11559 1 606 . 1 1 48 48 GLN NE2 N 15 112.119 0.300 . 1 . . . A 48 GLN NE2 . 11559 1 607 . 1 1 48 48 GLN HE22 H 1 6.899 0.030 . 2 . . . A 48 GLN HE22 . 11559 1 608 . 1 1 48 48 GLN HE21 H 1 7.467 0.030 . 2 . . . A 48 GLN HE21 . 11559 1 609 . 1 1 48 48 GLN C C 13 179.368 0.300 . 1 . . . A 48 GLN C . 11559 1 610 . 1 1 49 49 LYS N N 15 120.200 0.300 . 1 . . . A 49 LYS N . 11559 1 611 . 1 1 49 49 LYS H H 1 8.056 0.030 . 1 . . . A 49 LYS H . 11559 1 612 . 1 1 49 49 LYS CA C 13 59.740 0.300 . 1 . . . A 49 LYS CA . 11559 1 613 . 1 1 49 49 LYS HA H 1 4.100 0.030 . 1 . . . A 49 LYS HA . 11559 1 614 . 1 1 49 49 LYS CB C 13 33.733 0.300 . 1 . . . A 49 LYS CB . 11559 1 615 . 1 1 49 49 LYS HB3 H 1 2.123 0.030 . 2 . . . A 49 LYS HB3 . 11559 1 616 . 1 1 49 49 LYS HB2 H 1 1.657 0.030 . 2 . . . A 49 LYS HB2 . 11559 1 617 . 1 1 49 49 LYS CG C 13 25.923 0.300 . 1 . . . A 49 LYS CG . 11559 1 618 . 1 1 49 49 LYS HG3 H 1 1.562 0.030 . 2 . . . A 49 LYS HG3 . 11559 1 619 . 1 1 49 49 LYS HG2 H 1 1.728 0.030 . 2 . . . A 49 LYS HG2 . 11559 1 620 . 1 1 49 49 LYS CD C 13 29.885 0.300 . 1 . . . A 49 LYS CD . 11559 1 621 . 1 1 49 49 LYS HD3 H 1 1.578 0.030 . 2 . . . A 49 LYS HD3 . 11559 1 622 . 1 1 49 49 LYS HD2 H 1 1.717 0.030 . 2 . . . A 49 LYS HD2 . 11559 1 623 . 1 1 49 49 LYS CE C 13 42.086 0.300 . 1 . . . A 49 LYS CE . 11559 1 624 . 1 1 49 49 LYS HE3 H 1 2.960 0.030 . 1 . . . A 49 LYS HE3 . 11559 1 625 . 1 1 49 49 LYS HE2 H 1 2.960 0.030 . 1 . . . A 49 LYS HE2 . 11559 1 626 . 1 1 49 49 LYS C C 13 178.543 0.300 . 1 . . . A 49 LYS C . 11559 1 627 . 1 1 50 50 ILE N N 15 119.995 0.300 . 1 . . . A 50 ILE N . 11559 1 628 . 1 1 50 50 ILE H H 1 8.153 0.030 . 1 . . . A 50 ILE H . 11559 1 629 . 1 1 50 50 ILE CA C 13 63.979 0.300 . 1 . . . A 50 ILE CA . 11559 1 630 . 1 1 50 50 ILE HA H 1 4.302 0.030 . 1 . . . A 50 ILE HA . 11559 1 631 . 1 1 50 50 ILE CB C 13 39.117 0.300 . 1 . . . A 50 ILE CB . 11559 1 632 . 1 1 50 50 ILE HB H 1 1.826 0.030 . 1 . . . A 50 ILE HB . 11559 1 633 . 1 1 50 50 ILE CG1 C 13 29.525 0.300 . 1 . . . A 50 ILE CG1 . 11559 1 634 . 1 1 50 50 ILE HG13 H 1 0.653 0.030 . 2 . . . A 50 ILE HG13 . 11559 1 635 . 1 1 50 50 ILE HG12 H 1 1.819 0.030 . 2 . . . A 50 ILE HG12 . 11559 1 636 . 1 1 50 50 ILE CG2 C 13 18.228 0.300 . 1 . . . A 50 ILE CG2 . 11559 1 637 . 1 1 50 50 ILE HG21 H 1 1.122 0.030 . 1 . . . A 50 ILE HG21 . 11559 1 638 . 1 1 50 50 ILE HG22 H 1 1.122 0.030 . 1 . . . A 50 ILE HG22 . 11559 1 639 . 1 1 50 50 ILE HG23 H 1 1.122 0.030 . 1 . . . A 50 ILE HG23 . 11559 1 640 . 1 1 50 50 ILE CD1 C 13 14.870 0.300 . 1 . . . A 50 ILE CD1 . 11559 1 641 . 1 1 50 50 ILE HD11 H 1 0.824 0.030 . 1 . . . A 50 ILE HD11 . 11559 1 642 . 1 1 50 50 ILE HD12 H 1 0.824 0.030 . 1 . . . A 50 ILE HD12 . 11559 1 643 . 1 1 50 50 ILE HD13 H 1 0.824 0.030 . 1 . . . A 50 ILE HD13 . 11559 1 644 . 1 1 50 50 ILE C C 13 181.284 0.300 . 1 . . . A 50 ILE C . 11559 1 645 . 1 1 51 51 LYS N N 15 121.053 0.300 . 1 . . . A 51 LYS N . 11559 1 646 . 1 1 51 51 LYS H H 1 9.042 0.030 . 1 . . . A 51 LYS H . 11559 1 647 . 1 1 51 51 LYS CA C 13 59.858 0.300 . 1 . . . A 51 LYS CA . 11559 1 648 . 1 1 51 51 LYS HA H 1 4.102 0.030 . 1 . . . A 51 LYS HA . 11559 1 649 . 1 1 51 51 LYS CB C 13 32.503 0.300 . 1 . . . A 51 LYS CB . 11559 1 650 . 1 1 51 51 LYS HB3 H 1 1.935 0.030 . 2 . . . A 51 LYS HB3 . 11559 1 651 . 1 1 51 51 LYS HB2 H 1 1.902 0.030 . 2 . . . A 51 LYS HB2 . 11559 1 652 . 1 1 51 51 LYS CG C 13 25.996 0.300 . 1 . . . A 51 LYS CG . 11559 1 653 . 1 1 51 51 LYS HG3 H 1 1.497 0.030 . 2 . . . A 51 LYS HG3 . 11559 1 654 . 1 1 51 51 LYS HG2 H 1 1.710 0.030 . 2 . . . A 51 LYS HG2 . 11559 1 655 . 1 1 51 51 LYS CD C 13 29.420 0.300 . 1 . . . A 51 LYS CD . 11559 1 656 . 1 1 51 51 LYS HD3 H 1 1.674 0.030 . 1 . . . A 51 LYS HD3 . 11559 1 657 . 1 1 51 51 LYS HD2 H 1 1.674 0.030 . 1 . . . A 51 LYS HD2 . 11559 1 658 . 1 1 51 51 LYS CE C 13 42.086 0.300 . 1 . . . A 51 LYS CE . 11559 1 659 . 1 1 51 51 LYS HE3 H 1 2.960 0.030 . 1 . . . A 51 LYS HE3 . 11559 1 660 . 1 1 51 51 LYS HE2 H 1 2.960 0.030 . 1 . . . A 51 LYS HE2 . 11559 1 661 . 1 1 51 51 LYS C C 13 179.037 0.300 . 1 . . . A 51 LYS C . 11559 1 662 . 1 1 52 52 SER N N 15 111.519 0.300 . 1 . . . A 52 SER N . 11559 1 663 . 1 1 52 52 SER H H 1 8.147 0.030 . 1 . . . A 52 SER H . 11559 1 664 . 1 1 52 52 SER CA C 13 58.928 0.300 . 1 . . . A 52 SER CA . 11559 1 665 . 1 1 52 52 SER HA H 1 4.422 0.030 . 1 . . . A 52 SER HA . 11559 1 666 . 1 1 52 52 SER CB C 13 64.134 0.300 . 1 . . . A 52 SER CB . 11559 1 667 . 1 1 52 52 SER HB3 H 1 4.127 0.030 . 2 . . . A 52 SER HB3 . 11559 1 668 . 1 1 52 52 SER HB2 H 1 4.066 0.030 . 2 . . . A 52 SER HB2 . 11559 1 669 . 1 1 52 52 SER C C 13 175.682 0.300 . 1 . . . A 52 SER C . 11559 1 670 . 1 1 53 53 GLY N N 15 110.327 0.300 . 1 . . . A 53 GLY N . 11559 1 671 . 1 1 53 53 GLY H H 1 7.818 0.030 . 1 . . . A 53 GLY H . 11559 1 672 . 1 1 53 53 GLY CA C 13 45.445 0.300 . 1 . . . A 53 GLY CA . 11559 1 673 . 1 1 53 53 GLY HA3 H 1 4.253 0.030 . 2 . . . A 53 GLY HA3 . 11559 1 674 . 1 1 53 53 GLY HA2 H 1 3.917 0.030 . 2 . . . A 53 GLY HA2 . 11559 1 675 . 1 1 53 53 GLY C C 13 174.466 0.300 . 1 . . . A 53 GLY C . 11559 1 676 . 1 1 54 54 GLU N N 15 121.817 0.300 . 1 . . . A 54 GLU N . 11559 1 677 . 1 1 54 54 GLU H H 1 8.263 0.030 . 1 . . . A 54 GLU H . 11559 1 678 . 1 1 54 54 GLU CA C 13 59.001 0.300 . 1 . . . A 54 GLU CA . 11559 1 679 . 1 1 54 54 GLU HA H 1 4.030 0.030 . 1 . . . A 54 GLU HA . 11559 1 680 . 1 1 54 54 GLU CB C 13 30.930 0.300 . 1 . . . A 54 GLU CB . 11559 1 681 . 1 1 54 54 GLU HB3 H 1 2.048 0.030 . 1 . . . A 54 GLU HB3 . 11559 1 682 . 1 1 54 54 GLU HB2 H 1 2.048 0.030 . 1 . . . A 54 GLU HB2 . 11559 1 683 . 1 1 54 54 GLU CG C 13 36.896 0.300 . 1 . . . A 54 GLU CG . 11559 1 684 . 1 1 54 54 GLU HG3 H 1 2.361 0.030 . 1 . . . A 54 GLU HG3 . 11559 1 685 . 1 1 54 54 GLU HG2 H 1 2.361 0.030 . 1 . . . A 54 GLU HG2 . 11559 1 686 . 1 1 54 54 GLU C C 13 176.758 0.300 . 1 . . . A 54 GLU C . 11559 1 687 . 1 1 55 55 GLU N N 15 114.302 0.300 . 1 . . . A 55 GLU N . 11559 1 688 . 1 1 55 55 GLU H H 1 7.383 0.030 . 1 . . . A 55 GLU H . 11559 1 689 . 1 1 55 55 GLU CA C 13 54.271 0.300 . 1 . . . A 55 GLU CA . 11559 1 690 . 1 1 55 55 GLU HA H 1 4.642 0.030 . 1 . . . A 55 GLU HA . 11559 1 691 . 1 1 55 55 GLU CB C 13 34.317 0.300 . 1 . . . A 55 GLU CB . 11559 1 692 . 1 1 55 55 GLU HB3 H 1 1.977 0.030 . 2 . . . A 55 GLU HB3 . 11559 1 693 . 1 1 55 55 GLU HB2 H 1 1.351 0.030 . 2 . . . A 55 GLU HB2 . 11559 1 694 . 1 1 55 55 GLU CG C 13 35.994 0.300 . 1 . . . A 55 GLU CG . 11559 1 695 . 1 1 55 55 GLU HG3 H 1 2.230 0.030 . 1 . . . A 55 GLU HG3 . 11559 1 696 . 1 1 55 55 GLU HG2 H 1 2.230 0.030 . 1 . . . A 55 GLU HG2 . 11559 1 697 . 1 1 55 55 GLU C C 13 174.317 0.300 . 1 . . . A 55 GLU C . 11559 1 698 . 1 1 56 56 ASP N N 15 118.544 0.300 . 1 . . . A 56 ASP N . 11559 1 699 . 1 1 56 56 ASP H H 1 8.349 0.030 . 1 . . . A 56 ASP H . 11559 1 700 . 1 1 56 56 ASP CA C 13 52.427 0.300 . 1 . . . A 56 ASP CA . 11559 1 701 . 1 1 56 56 ASP HA H 1 4.891 0.030 . 1 . . . A 56 ASP HA . 11559 1 702 . 1 1 56 56 ASP CB C 13 43.079 0.300 . 1 . . . A 56 ASP CB . 11559 1 703 . 1 1 56 56 ASP HB3 H 1 2.949 0.030 . 2 . . . A 56 ASP HB3 . 11559 1 704 . 1 1 56 56 ASP HB2 H 1 2.713 0.030 . 2 . . . A 56 ASP HB2 . 11559 1 705 . 1 1 56 56 ASP C C 13 175.649 0.300 . 1 . . . A 56 ASP C . 11559 1 706 . 1 1 57 57 PHE N N 15 122.247 0.300 . 1 . . . A 57 PHE N . 11559 1 707 . 1 1 57 57 PHE H H 1 9.086 0.030 . 1 . . . A 57 PHE H . 11559 1 708 . 1 1 57 57 PHE CA C 13 62.721 0.300 . 1 . . . A 57 PHE CA . 11559 1 709 . 1 1 57 57 PHE HA H 1 3.633 0.030 . 1 . . . A 57 PHE HA . 11559 1 710 . 1 1 57 57 PHE CB C 13 40.258 0.300 . 1 . . . A 57 PHE CB . 11559 1 711 . 1 1 57 57 PHE HB3 H 1 3.058 0.030 . 2 . . . A 57 PHE HB3 . 11559 1 712 . 1 1 57 57 PHE HB2 H 1 3.130 0.030 . 2 . . . A 57 PHE HB2 . 11559 1 713 . 1 1 57 57 PHE CD1 C 13 132.061 0.300 . 1 . . . A 57 PHE CD1 . 11559 1 714 . 1 1 57 57 PHE HD1 H 1 7.051 0.030 . 1 . . . A 57 PHE HD1 . 11559 1 715 . 1 1 57 57 PHE CD2 C 13 132.061 0.300 . 1 . . . A 57 PHE CD2 . 11559 1 716 . 1 1 57 57 PHE HD2 H 1 7.051 0.030 . 1 . . . A 57 PHE HD2 . 11559 1 717 . 1 1 57 57 PHE CE1 C 13 130.122 0.300 . 1 . . . A 57 PHE CE1 . 11559 1 718 . 1 1 57 57 PHE HE1 H 1 6.921 0.030 . 1 . . . A 57 PHE HE1 . 11559 1 719 . 1 1 57 57 PHE CE2 C 13 130.122 0.300 . 1 . . . A 57 PHE CE2 . 11559 1 720 . 1 1 57 57 PHE HE2 H 1 6.921 0.030 . 1 . . . A 57 PHE HE2 . 11559 1 721 . 1 1 57 57 PHE CZ C 13 129.631 0.300 . 1 . . . A 57 PHE CZ . 11559 1 722 . 1 1 57 57 PHE HZ H 1 6.916 0.030 . 1 . . . A 57 PHE HZ . 11559 1 723 . 1 1 57 57 PHE C C 13 176.660 0.300 . 1 . . . A 57 PHE C . 11559 1 724 . 1 1 58 58 GLU N N 15 116.596 0.300 . 1 . . . A 58 GLU N . 11559 1 725 . 1 1 58 58 GLU H H 1 8.997 0.030 . 1 . . . A 58 GLU H . 11559 1 726 . 1 1 58 58 GLU CA C 13 60.648 0.300 . 1 . . . A 58 GLU CA . 11559 1 727 . 1 1 58 58 GLU HA H 1 3.830 0.030 . 1 . . . A 58 GLU HA . 11559 1 728 . 1 1 58 58 GLU CB C 13 29.653 0.300 . 1 . . . A 58 GLU CB . 11559 1 729 . 1 1 58 58 GLU HB3 H 1 2.229 0.030 . 2 . . . A 58 GLU HB3 . 11559 1 730 . 1 1 58 58 GLU HB2 H 1 2.033 0.030 . 2 . . . A 58 GLU HB2 . 11559 1 731 . 1 1 58 58 GLU CG C 13 37.844 0.300 . 1 . . . A 58 GLU CG . 11559 1 732 . 1 1 58 58 GLU HG3 H 1 2.632 0.030 . 1 . . . A 58 GLU HG3 . 11559 1 733 . 1 1 58 58 GLU HG2 H 1 2.632 0.030 . 1 . . . A 58 GLU HG2 . 11559 1 734 . 1 1 58 58 GLU C C 13 179.243 0.300 . 1 . . . A 58 GLU C . 11559 1 735 . 1 1 59 59 SER N N 15 115.894 0.300 . 1 . . . A 59 SER N . 11559 1 736 . 1 1 59 59 SER H H 1 8.050 0.030 . 1 . . . A 59 SER H . 11559 1 737 . 1 1 59 59 SER CA C 13 61.358 0.300 . 1 . . . A 59 SER CA . 11559 1 738 . 1 1 59 59 SER HA H 1 4.148 0.030 . 1 . . . A 59 SER HA . 11559 1 739 . 1 1 59 59 SER CB C 13 62.743 0.300 . 1 . . . A 59 SER CB . 11559 1 740 . 1 1 59 59 SER HB3 H 1 4.011 0.030 . 2 . . . A 59 SER HB3 . 11559 1 741 . 1 1 59 59 SER HB2 H 1 3.941 0.030 . 2 . . . A 59 SER HB2 . 11559 1 742 . 1 1 59 59 SER C C 13 178.048 0.300 . 1 . . . A 59 SER C . 11559 1 743 . 1 1 60 60 LEU N N 15 120.810 0.300 . 1 . . . A 60 LEU N . 11559 1 744 . 1 1 60 60 LEU H H 1 7.684 0.030 . 1 . . . A 60 LEU H . 11559 1 745 . 1 1 60 60 LEU CA C 13 57.557 0.300 . 1 . . . A 60 LEU CA . 11559 1 746 . 1 1 60 60 LEU HA H 1 3.987 0.030 . 1 . . . A 60 LEU HA . 11559 1 747 . 1 1 60 60 LEU CB C 13 41.670 0.300 . 1 . . . A 60 LEU CB . 11559 1 748 . 1 1 60 60 LEU HB3 H 1 1.472 0.030 . 2 . . . A 60 LEU HB3 . 11559 1 749 . 1 1 60 60 LEU HB2 H 1 0.727 0.030 . 2 . . . A 60 LEU HB2 . 11559 1 750 . 1 1 60 60 LEU CG C 13 26.333 0.300 . 1 . . . A 60 LEU CG . 11559 1 751 . 1 1 60 60 LEU HG H 1 1.597 0.030 . 1 . . . A 60 LEU HG . 11559 1 752 . 1 1 60 60 LEU CD1 C 13 26.705 0.300 . 2 . . . A 60 LEU CD1 . 11559 1 753 . 1 1 60 60 LEU HD11 H 1 0.664 0.030 . 2 . . . A 60 LEU HD11 . 11559 1 754 . 1 1 60 60 LEU HD12 H 1 0.664 0.030 . 2 . . . A 60 LEU HD12 . 11559 1 755 . 1 1 60 60 LEU HD13 H 1 0.664 0.030 . 2 . . . A 60 LEU HD13 . 11559 1 756 . 1 1 60 60 LEU CD2 C 13 23.086 0.300 . 2 . . . A 60 LEU CD2 . 11559 1 757 . 1 1 60 60 LEU HD21 H 1 0.738 0.030 . 2 . . . A 60 LEU HD21 . 11559 1 758 . 1 1 60 60 LEU HD22 H 1 0.738 0.030 . 2 . . . A 60 LEU HD22 . 11559 1 759 . 1 1 60 60 LEU HD23 H 1 0.738 0.030 . 2 . . . A 60 LEU HD23 . 11559 1 760 . 1 1 60 60 LEU C C 13 178.904 0.300 . 1 . . . A 60 LEU C . 11559 1 761 . 1 1 61 61 ALA N N 15 122.563 0.300 . 1 . . . A 61 ALA N . 11559 1 762 . 1 1 61 61 ALA H H 1 8.789 0.030 . 1 . . . A 61 ALA H . 11559 1 763 . 1 1 61 61 ALA CA C 13 55.562 0.300 . 1 . . . A 61 ALA CA . 11559 1 764 . 1 1 61 61 ALA HA H 1 3.631 0.030 . 1 . . . A 61 ALA HA . 11559 1 765 . 1 1 61 61 ALA CB C 13 16.735 0.300 . 1 . . . A 61 ALA CB . 11559 1 766 . 1 1 61 61 ALA HB1 H 1 1.011 0.030 . 1 . . . A 61 ALA HB1 . 11559 1 767 . 1 1 61 61 ALA HB2 H 1 1.011 0.030 . 1 . . . A 61 ALA HB2 . 11559 1 768 . 1 1 61 61 ALA HB3 H 1 1.011 0.030 . 1 . . . A 61 ALA HB3 . 11559 1 769 . 1 1 61 61 ALA C C 13 178.928 0.300 . 1 . . . A 61 ALA C . 11559 1 770 . 1 1 62 62 SER N N 15 108.470 0.300 . 1 . . . A 62 SER N . 11559 1 771 . 1 1 62 62 SER H H 1 7.689 0.030 . 1 . . . A 62 SER H . 11559 1 772 . 1 1 62 62 SER CA C 13 60.895 0.300 . 1 . . . A 62 SER CA . 11559 1 773 . 1 1 62 62 SER HA H 1 4.513 0.030 . 1 . . . A 62 SER HA . 11559 1 774 . 1 1 62 62 SER CB C 13 63.525 0.300 . 1 . . . A 62 SER CB . 11559 1 775 . 1 1 62 62 SER HB3 H 1 3.946 0.030 . 2 . . . A 62 SER HB3 . 11559 1 776 . 1 1 62 62 SER HB2 H 1 3.850 0.030 . 2 . . . A 62 SER HB2 . 11559 1 777 . 1 1 62 62 SER C C 13 174.909 0.300 . 1 . . . A 62 SER C . 11559 1 778 . 1 1 63 63 GLN N N 15 115.130 0.300 . 1 . . . A 63 GLN N . 11559 1 779 . 1 1 63 63 GLN H H 1 6.873 0.030 . 1 . . . A 63 GLN H . 11559 1 780 . 1 1 63 63 GLN CA C 13 57.554 0.300 . 1 . . . A 63 GLN CA . 11559 1 781 . 1 1 63 63 GLN HA H 1 4.150 0.030 . 1 . . . A 63 GLN HA . 11559 1 782 . 1 1 63 63 GLN CB C 13 31.349 0.300 . 1 . . . A 63 GLN CB . 11559 1 783 . 1 1 63 63 GLN HB3 H 1 1.090 0.030 . 2 . . . A 63 GLN HB3 . 11559 1 784 . 1 1 63 63 GLN HB2 H 1 0.783 0.030 . 2 . . . A 63 GLN HB2 . 11559 1 785 . 1 1 63 63 GLN CG C 13 34.767 0.300 . 1 . . . A 63 GLN CG . 11559 1 786 . 1 1 63 63 GLN HG3 H 1 2.115 0.030 . 2 . . . A 63 GLN HG3 . 11559 1 787 . 1 1 63 63 GLN HG2 H 1 1.641 0.030 . 2 . . . A 63 GLN HG2 . 11559 1 788 . 1 1 63 63 GLN NE2 N 15 111.160 0.300 . 1 . . . A 63 GLN NE2 . 11559 1 789 . 1 1 63 63 GLN HE22 H 1 6.967 0.030 . 2 . . . A 63 GLN HE22 . 11559 1 790 . 1 1 63 63 GLN HE21 H 1 6.730 0.030 . 2 . . . A 63 GLN HE21 . 11559 1 791 . 1 1 63 63 GLN C C 13 177.702 0.300 . 1 . . . A 63 GLN C . 11559 1 792 . 1 1 64 64 PHE N N 15 112.632 0.300 . 1 . . . A 64 PHE N . 11559 1 793 . 1 1 64 64 PHE H H 1 8.136 0.030 . 1 . . . A 64 PHE H . 11559 1 794 . 1 1 64 64 PHE CA C 13 57.550 0.300 . 1 . . . A 64 PHE CA . 11559 1 795 . 1 1 64 64 PHE HA H 1 4.734 0.030 . 1 . . . A 64 PHE HA . 11559 1 796 . 1 1 64 64 PHE CB C 13 41.306 0.300 . 1 . . . A 64 PHE CB . 11559 1 797 . 1 1 64 64 PHE HB3 H 1 3.362 0.030 . 2 . . . A 64 PHE HB3 . 11559 1 798 . 1 1 64 64 PHE HB2 H 1 2.143 0.030 . 2 . . . A 64 PHE HB2 . 11559 1 799 . 1 1 64 64 PHE CD1 C 13 131.985 0.300 . 1 . . . A 64 PHE CD1 . 11559 1 800 . 1 1 64 64 PHE HD1 H 1 6.957 0.030 . 1 . . . A 64 PHE HD1 . 11559 1 801 . 1 1 64 64 PHE CD2 C 13 131.985 0.300 . 1 . . . A 64 PHE CD2 . 11559 1 802 . 1 1 64 64 PHE HD2 H 1 6.957 0.030 . 1 . . . A 64 PHE HD2 . 11559 1 803 . 1 1 64 64 PHE CE1 C 13 130.254 0.300 . 1 . . . A 64 PHE CE1 . 11559 1 804 . 1 1 64 64 PHE HE1 H 1 7.179 0.030 . 1 . . . A 64 PHE HE1 . 11559 1 805 . 1 1 64 64 PHE CE2 C 13 130.254 0.300 . 1 . . . A 64 PHE CE2 . 11559 1 806 . 1 1 64 64 PHE HE2 H 1 7.179 0.030 . 1 . . . A 64 PHE HE2 . 11559 1 807 . 1 1 64 64 PHE CZ C 13 129.871 0.300 . 1 . . . A 64 PHE CZ . 11559 1 808 . 1 1 64 64 PHE HZ H 1 7.179 0.030 . 1 . . . A 64 PHE HZ . 11559 1 809 . 1 1 64 64 PHE C C 13 175.075 0.300 . 1 . . . A 64 PHE C . 11559 1 810 . 1 1 65 65 SER N N 15 111.396 0.300 . 1 . . . A 65 SER N . 11559 1 811 . 1 1 65 65 SER H H 1 7.846 0.030 . 1 . . . A 65 SER H . 11559 1 812 . 1 1 65 65 SER CA C 13 57.249 0.300 . 1 . . . A 65 SER CA . 11559 1 813 . 1 1 65 65 SER HA H 1 4.693 0.030 . 1 . . . A 65 SER HA . 11559 1 814 . 1 1 65 65 SER CB C 13 65.864 0.300 . 1 . . . A 65 SER CB . 11559 1 815 . 1 1 65 65 SER HB3 H 1 4.526 0.030 . 2 . . . A 65 SER HB3 . 11559 1 816 . 1 1 65 65 SER HB2 H 1 3.918 0.030 . 2 . . . A 65 SER HB2 . 11559 1 817 . 1 1 65 65 SER C C 13 175.873 0.300 . 1 . . . A 65 SER C . 11559 1 818 . 1 1 66 66 ASP N N 15 124.766 0.300 . 1 . . . A 66 ASP N . 11559 1 819 . 1 1 66 66 ASP H H 1 9.931 0.030 . 1 . . . A 66 ASP H . 11559 1 820 . 1 1 66 66 ASP CA C 13 56.256 0.300 . 1 . . . A 66 ASP CA . 11559 1 821 . 1 1 66 66 ASP HA H 1 4.608 0.030 . 1 . . . A 66 ASP HA . 11559 1 822 . 1 1 66 66 ASP CB C 13 43.569 0.300 . 1 . . . A 66 ASP CB . 11559 1 823 . 1 1 66 66 ASP HB3 H 1 2.728 0.030 . 2 . . . A 66 ASP HB3 . 11559 1 824 . 1 1 66 66 ASP HB2 H 1 2.199 0.030 . 2 . . . A 66 ASP HB2 . 11559 1 825 . 1 1 66 66 ASP C C 13 174.974 0.300 . 1 . . . A 66 ASP C . 11559 1 826 . 1 1 67 67 CYS N N 15 123.358 0.300 . 1 . . . A 67 CYS N . 11559 1 827 . 1 1 67 67 CYS H H 1 8.114 0.030 . 1 . . . A 67 CYS H . 11559 1 828 . 1 1 67 67 CYS CA C 13 59.872 0.300 . 1 . . . A 67 CYS CA . 11559 1 829 . 1 1 67 67 CYS HA H 1 4.558 0.030 . 1 . . . A 67 CYS HA . 11559 1 830 . 1 1 67 67 CYS CB C 13 29.279 0.300 . 1 . . . A 67 CYS CB . 11559 1 831 . 1 1 67 67 CYS HB3 H 1 2.794 0.030 . 2 . . . A 67 CYS HB3 . 11559 1 832 . 1 1 67 67 CYS HB2 H 1 2.525 0.030 . 2 . . . A 67 CYS HB2 . 11559 1 833 . 1 1 67 67 CYS C C 13 176.802 0.300 . 1 . . . A 67 CYS C . 11559 1 834 . 1 1 68 68 SER N N 15 127.359 0.300 . 1 . . . A 68 SER N . 11559 1 835 . 1 1 68 68 SER H H 1 8.883 0.030 . 1 . . . A 68 SER H . 11559 1 836 . 1 1 68 68 SER CA C 13 62.411 0.300 . 1 . . . A 68 SER CA . 11559 1 837 . 1 1 68 68 SER HA H 1 4.419 0.030 . 1 . . . A 68 SER HA . 11559 1 838 . 1 1 68 68 SER CB C 13 62.572 0.300 . 1 . . . A 68 SER CB . 11559 1 839 . 1 1 68 68 SER HB3 H 1 4.048 0.030 . 1 . . . A 68 SER HB3 . 11559 1 840 . 1 1 68 68 SER HB2 H 1 4.048 0.030 . 1 . . . A 68 SER HB2 . 11559 1 841 . 1 1 68 68 SER C C 13 176.352 0.300 . 1 . . . A 68 SER C . 11559 1 842 . 1 1 69 69 SER N N 15 123.666 0.300 . 1 . . . A 69 SER N . 11559 1 843 . 1 1 69 69 SER H H 1 9.872 0.030 . 1 . . . A 69 SER H . 11559 1 844 . 1 1 69 69 SER CA C 13 61.551 0.300 . 1 . . . A 69 SER CA . 11559 1 845 . 1 1 69 69 SER HA H 1 4.253 0.030 . 1 . . . A 69 SER HA . 11559 1 846 . 1 1 69 69 SER CB C 13 62.582 0.300 . 1 . . . A 69 SER CB . 11559 1 847 . 1 1 69 69 SER HB3 H 1 4.031 0.030 . 1 . . . A 69 SER HB3 . 11559 1 848 . 1 1 69 69 SER HB2 H 1 4.031 0.030 . 1 . . . A 69 SER HB2 . 11559 1 849 . 1 1 69 69 SER C C 13 177.184 0.300 . 1 . . . A 69 SER C . 11559 1 850 . 1 1 70 70 ALA N N 15 132.243 0.300 . 1 . . . A 70 ALA N . 11559 1 851 . 1 1 70 70 ALA H H 1 8.577 0.030 . 1 . . . A 70 ALA H . 11559 1 852 . 1 1 70 70 ALA CA C 13 56.643 0.300 . 1 . . . A 70 ALA CA . 11559 1 853 . 1 1 70 70 ALA HA H 1 3.796 0.030 . 1 . . . A 70 ALA HA . 11559 1 854 . 1 1 70 70 ALA CB C 13 20.319 0.300 . 1 . . . A 70 ALA CB . 11559 1 855 . 1 1 70 70 ALA HB1 H 1 1.737 0.030 . 1 . . . A 70 ALA HB1 . 11559 1 856 . 1 1 70 70 ALA HB2 H 1 1.737 0.030 . 1 . . . A 70 ALA HB2 . 11559 1 857 . 1 1 70 70 ALA HB3 H 1 1.737 0.030 . 1 . . . A 70 ALA HB3 . 11559 1 858 . 1 1 70 70 ALA C C 13 180.060 0.300 . 1 . . . A 70 ALA C . 11559 1 859 . 1 1 71 71 LYS N N 15 113.969 0.300 . 1 . . . A 71 LYS N . 11559 1 860 . 1 1 71 71 LYS H H 1 7.061 0.030 . 1 . . . A 71 LYS H . 11559 1 861 . 1 1 71 71 LYS CA C 13 57.664 0.300 . 1 . . . A 71 LYS CA . 11559 1 862 . 1 1 71 71 LYS HA H 1 3.982 0.030 . 1 . . . A 71 LYS HA . 11559 1 863 . 1 1 71 71 LYS CB C 13 31.681 0.300 . 1 . . . A 71 LYS CB . 11559 1 864 . 1 1 71 71 LYS HB3 H 1 1.743 0.030 . 2 . . . A 71 LYS HB3 . 11559 1 865 . 1 1 71 71 LYS HB2 H 1 1.669 0.030 . 2 . . . A 71 LYS HB2 . 11559 1 866 . 1 1 71 71 LYS CG C 13 24.614 0.300 . 1 . . . A 71 LYS CG . 11559 1 867 . 1 1 71 71 LYS HG3 H 1 1.245 0.030 . 2 . . . A 71 LYS HG3 . 11559 1 868 . 1 1 71 71 LYS HG2 H 1 1.176 0.030 . 2 . . . A 71 LYS HG2 . 11559 1 869 . 1 1 71 71 LYS CD C 13 28.649 0.300 . 1 . . . A 71 LYS CD . 11559 1 870 . 1 1 71 71 LYS HD3 H 1 1.434 0.030 . 1 . . . A 71 LYS HD3 . 11559 1 871 . 1 1 71 71 LYS HD2 H 1 1.434 0.030 . 1 . . . A 71 LYS HD2 . 11559 1 872 . 1 1 71 71 LYS CE C 13 41.900 0.300 . 1 . . . A 71 LYS CE . 11559 1 873 . 1 1 71 71 LYS HE3 H 1 2.652 0.030 . 2 . . . A 71 LYS HE3 . 11559 1 874 . 1 1 71 71 LYS HE2 H 1 2.483 0.030 . 2 . . . A 71 LYS HE2 . 11559 1 875 . 1 1 71 71 LYS C C 13 176.636 0.300 . 1 . . . A 71 LYS C . 11559 1 876 . 1 1 72 72 ALA N N 15 124.317 0.300 . 1 . . . A 72 ALA N . 11559 1 877 . 1 1 72 72 ALA H H 1 7.747 0.030 . 1 . . . A 72 ALA H . 11559 1 878 . 1 1 72 72 ALA CA C 13 50.871 0.300 . 1 . . . A 72 ALA CA . 11559 1 879 . 1 1 72 72 ALA HA H 1 4.717 0.030 . 1 . . . A 72 ALA HA . 11559 1 880 . 1 1 72 72 ALA CB C 13 18.464 0.300 . 1 . . . A 72 ALA CB . 11559 1 881 . 1 1 72 72 ALA HB1 H 1 1.477 0.030 . 1 . . . A 72 ALA HB1 . 11559 1 882 . 1 1 72 72 ALA HB2 H 1 1.477 0.030 . 1 . . . A 72 ALA HB2 . 11559 1 883 . 1 1 72 72 ALA HB3 H 1 1.477 0.030 . 1 . . . A 72 ALA HB3 . 11559 1 884 . 1 1 72 72 ALA C C 13 177.354 0.300 . 1 . . . A 72 ALA C . 11559 1 885 . 1 1 73 73 ARG N N 15 115.338 0.300 . 1 . . . A 73 ARG N . 11559 1 886 . 1 1 73 73 ARG H H 1 8.077 0.030 . 1 . . . A 73 ARG H . 11559 1 887 . 1 1 73 73 ARG CA C 13 57.792 0.300 . 1 . . . A 73 ARG CA . 11559 1 888 . 1 1 73 73 ARG HA H 1 3.696 0.030 . 1 . . . A 73 ARG HA . 11559 1 889 . 1 1 73 73 ARG CB C 13 26.842 0.300 . 1 . . . A 73 ARG CB . 11559 1 890 . 1 1 73 73 ARG HB3 H 1 2.158 0.030 . 2 . . . A 73 ARG HB3 . 11559 1 891 . 1 1 73 73 ARG HB2 H 1 2.044 0.030 . 2 . . . A 73 ARG HB2 . 11559 1 892 . 1 1 73 73 ARG CG C 13 27.560 0.300 . 1 . . . A 73 ARG CG . 11559 1 893 . 1 1 73 73 ARG HG3 H 1 1.536 0.030 . 1 . . . A 73 ARG HG3 . 11559 1 894 . 1 1 73 73 ARG HG2 H 1 1.536 0.030 . 1 . . . A 73 ARG HG2 . 11559 1 895 . 1 1 73 73 ARG CD C 13 43.471 0.300 . 1 . . . A 73 ARG CD . 11559 1 896 . 1 1 73 73 ARG HD3 H 1 3.205 0.030 . 2 . . . A 73 ARG HD3 . 11559 1 897 . 1 1 73 73 ARG HD2 H 1 3.179 0.030 . 2 . . . A 73 ARG HD2 . 11559 1 898 . 1 1 73 73 ARG NE N 15 84.266 0.300 . 1 . . . A 73 ARG NE . 11559 1 899 . 1 1 73 73 ARG HE H 1 7.302 0.030 . 1 . . . A 73 ARG HE . 11559 1 900 . 1 1 73 73 ARG C C 13 174.915 0.300 . 1 . . . A 73 ARG C . 11559 1 901 . 1 1 74 74 GLY N N 15 103.428 0.300 . 1 . . . A 74 GLY N . 11559 1 902 . 1 1 74 74 GLY H H 1 8.336 0.030 . 1 . . . A 74 GLY H . 11559 1 903 . 1 1 74 74 GLY CA C 13 44.843 0.300 . 1 . . . A 74 GLY CA . 11559 1 904 . 1 1 74 74 GLY HA3 H 1 4.424 0.030 . 2 . . . A 74 GLY HA3 . 11559 1 905 . 1 1 74 74 GLY HA2 H 1 3.798 0.030 . 2 . . . A 74 GLY HA2 . 11559 1 906 . 1 1 74 74 GLY C C 13 173.899 0.300 . 1 . . . A 74 GLY C . 11559 1 907 . 1 1 75 75 ASP N N 15 118.678 0.300 . 1 . . . A 75 ASP N . 11559 1 908 . 1 1 75 75 ASP H H 1 7.164 0.030 . 1 . . . A 75 ASP H . 11559 1 909 . 1 1 75 75 ASP CA C 13 56.026 0.300 . 1 . . . A 75 ASP CA . 11559 1 910 . 1 1 75 75 ASP HA H 1 4.778 0.030 . 1 . . . A 75 ASP HA . 11559 1 911 . 1 1 75 75 ASP CB C 13 42.158 0.300 . 1 . . . A 75 ASP CB . 11559 1 912 . 1 1 75 75 ASP HB3 H 1 2.836 0.030 . 1 . . . A 75 ASP HB3 . 11559 1 913 . 1 1 75 75 ASP HB2 H 1 2.836 0.030 . 1 . . . A 75 ASP HB2 . 11559 1 914 . 1 1 75 75 ASP C C 13 175.433 0.300 . 1 . . . A 75 ASP C . 11559 1 915 . 1 1 76 76 LEU N N 15 125.756 0.300 . 1 . . . A 76 LEU N . 11559 1 916 . 1 1 76 76 LEU H H 1 8.776 0.030 . 1 . . . A 76 LEU H . 11559 1 917 . 1 1 76 76 LEU CA C 13 54.323 0.300 . 1 . . . A 76 LEU CA . 11559 1 918 . 1 1 76 76 LEU HA H 1 4.472 0.030 . 1 . . . A 76 LEU HA . 11559 1 919 . 1 1 76 76 LEU CB C 13 44.110 0.300 . 1 . . . A 76 LEU CB . 11559 1 920 . 1 1 76 76 LEU HB3 H 1 1.449 0.030 . 2 . . . A 76 LEU HB3 . 11559 1 921 . 1 1 76 76 LEU HB2 H 1 1.922 0.030 . 2 . . . A 76 LEU HB2 . 11559 1 922 . 1 1 76 76 LEU CG C 13 26.085 0.300 . 1 . . . A 76 LEU CG . 11559 1 923 . 1 1 76 76 LEU HG H 1 1.718 0.030 . 1 . . . A 76 LEU HG . 11559 1 924 . 1 1 76 76 LEU CD1 C 13 26.266 0.300 . 2 . . . A 76 LEU CD1 . 11559 1 925 . 1 1 76 76 LEU HD11 H 1 0.143 0.030 . 2 . . . A 76 LEU HD11 . 11559 1 926 . 1 1 76 76 LEU HD12 H 1 0.143 0.030 . 2 . . . A 76 LEU HD12 . 11559 1 927 . 1 1 76 76 LEU HD13 H 1 0.143 0.030 . 2 . . . A 76 LEU HD13 . 11559 1 928 . 1 1 76 76 LEU CD2 C 13 22.455 0.300 . 2 . . . A 76 LEU CD2 . 11559 1 929 . 1 1 76 76 LEU HD21 H 1 0.638 0.030 . 2 . . . A 76 LEU HD21 . 11559 1 930 . 1 1 76 76 LEU HD22 H 1 0.638 0.030 . 2 . . . A 76 LEU HD22 . 11559 1 931 . 1 1 76 76 LEU HD23 H 1 0.638 0.030 . 2 . . . A 76 LEU HD23 . 11559 1 932 . 1 1 76 76 LEU C C 13 178.832 0.300 . 1 . . . A 76 LEU C . 11559 1 933 . 1 1 77 77 GLY N N 15 108.962 0.300 . 1 . . . A 77 GLY N . 11559 1 934 . 1 1 77 77 GLY H H 1 8.304 0.030 . 1 . . . A 77 GLY H . 11559 1 935 . 1 1 77 77 GLY CA C 13 44.696 0.300 . 1 . . . A 77 GLY CA . 11559 1 936 . 1 1 77 77 GLY HA3 H 1 4.260 0.030 . 2 . . . A 77 GLY HA3 . 11559 1 937 . 1 1 77 77 GLY HA2 H 1 3.610 0.030 . 2 . . . A 77 GLY HA2 . 11559 1 938 . 1 1 77 77 GLY C C 13 171.122 0.300 . 1 . . . A 77 GLY C . 11559 1 939 . 1 1 78 78 ALA N N 15 119.269 0.300 . 1 . . . A 78 ALA N . 11559 1 940 . 1 1 78 78 ALA H H 1 8.124 0.030 . 1 . . . A 78 ALA H . 11559 1 941 . 1 1 78 78 ALA CA C 13 50.391 0.300 . 1 . . . A 78 ALA CA . 11559 1 942 . 1 1 78 78 ALA HA H 1 5.295 0.030 . 1 . . . A 78 ALA HA . 11559 1 943 . 1 1 78 78 ALA CB C 13 20.306 0.300 . 1 . . . A 78 ALA CB . 11559 1 944 . 1 1 78 78 ALA HB1 H 1 1.140 0.030 . 1 . . . A 78 ALA HB1 . 11559 1 945 . 1 1 78 78 ALA HB2 H 1 1.140 0.030 . 1 . . . A 78 ALA HB2 . 11559 1 946 . 1 1 78 78 ALA HB3 H 1 1.140 0.030 . 1 . . . A 78 ALA HB3 . 11559 1 947 . 1 1 78 78 ALA C C 13 179.059 0.300 . 1 . . . A 78 ALA C . 11559 1 948 . 1 1 79 79 PHE N N 15 117.759 0.300 . 1 . . . A 79 PHE N . 11559 1 949 . 1 1 79 79 PHE H H 1 8.917 0.030 . 1 . . . A 79 PHE H . 11559 1 950 . 1 1 79 79 PHE CA C 13 56.174 0.300 . 1 . . . A 79 PHE CA . 11559 1 951 . 1 1 79 79 PHE HA H 1 5.075 0.030 . 1 . . . A 79 PHE HA . 11559 1 952 . 1 1 79 79 PHE CB C 13 40.970 0.300 . 1 . . . A 79 PHE CB . 11559 1 953 . 1 1 79 79 PHE HB3 H 1 3.172 0.030 . 1 . . . A 79 PHE HB3 . 11559 1 954 . 1 1 79 79 PHE HB2 H 1 3.172 0.030 . 1 . . . A 79 PHE HB2 . 11559 1 955 . 1 1 79 79 PHE CD1 C 13 134.113 0.300 . 1 . . . A 79 PHE CD1 . 11559 1 956 . 1 1 79 79 PHE HD1 H 1 7.241 0.030 . 1 . . . A 79 PHE HD1 . 11559 1 957 . 1 1 79 79 PHE CD2 C 13 134.113 0.300 . 1 . . . A 79 PHE CD2 . 11559 1 958 . 1 1 79 79 PHE HD2 H 1 7.241 0.030 . 1 . . . A 79 PHE HD2 . 11559 1 959 . 1 1 79 79 PHE CE1 C 13 129.786 0.300 . 1 . . . A 79 PHE CE1 . 11559 1 960 . 1 1 79 79 PHE HE1 H 1 7.360 0.030 . 1 . . . A 79 PHE HE1 . 11559 1 961 . 1 1 79 79 PHE CE2 C 13 129.786 0.300 . 1 . . . A 79 PHE CE2 . 11559 1 962 . 1 1 79 79 PHE HE2 H 1 7.360 0.030 . 1 . . . A 79 PHE HE2 . 11559 1 963 . 1 1 79 79 PHE CZ C 13 129.595 0.300 . 1 . . . A 79 PHE CZ . 11559 1 964 . 1 1 79 79 PHE HZ H 1 7.132 0.030 . 1 . . . A 79 PHE HZ . 11559 1 965 . 1 1 79 79 PHE C C 13 172.847 0.300 . 1 . . . A 79 PHE C . 11559 1 966 . 1 1 80 80 SER N N 15 113.863 0.300 . 1 . . . A 80 SER N . 11559 1 967 . 1 1 80 80 SER H H 1 8.460 0.030 . 1 . . . A 80 SER H . 11559 1 968 . 1 1 80 80 SER CA C 13 56.659 0.300 . 1 . . . A 80 SER CA . 11559 1 969 . 1 1 80 80 SER HA H 1 5.367 0.030 . 1 . . . A 80 SER HA . 11559 1 970 . 1 1 80 80 SER CB C 13 66.494 0.300 . 1 . . . A 80 SER CB . 11559 1 971 . 1 1 80 80 SER HB3 H 1 4.087 0.030 . 2 . . . A 80 SER HB3 . 11559 1 972 . 1 1 80 80 SER HB2 H 1 3.981 0.030 . 2 . . . A 80 SER HB2 . 11559 1 973 . 1 1 80 80 SER C C 13 175.104 0.300 . 1 . . . A 80 SER C . 11559 1 974 . 1 1 81 81 ARG N N 15 121.391 0.300 . 1 . . . A 81 ARG N . 11559 1 975 . 1 1 81 81 ARG H H 1 8.902 0.030 . 1 . . . A 81 ARG H . 11559 1 976 . 1 1 81 81 ARG CA C 13 58.774 0.300 . 1 . . . A 81 ARG CA . 11559 1 977 . 1 1 81 81 ARG HA H 1 3.954 0.030 . 1 . . . A 81 ARG HA . 11559 1 978 . 1 1 81 81 ARG CB C 13 29.976 0.300 . 1 . . . A 81 ARG CB . 11559 1 979 . 1 1 81 81 ARG HB3 H 1 1.611 0.030 . 2 . . . A 81 ARG HB3 . 11559 1 980 . 1 1 81 81 ARG HB2 H 1 1.530 0.030 . 2 . . . A 81 ARG HB2 . 11559 1 981 . 1 1 81 81 ARG CG C 13 28.999 0.300 . 1 . . . A 81 ARG CG . 11559 1 982 . 1 1 81 81 ARG HG3 H 1 1.068 0.030 . 2 . . . A 81 ARG HG3 . 11559 1 983 . 1 1 81 81 ARG HG2 H 1 0.632 0.030 . 2 . . . A 81 ARG HG2 . 11559 1 984 . 1 1 81 81 ARG CD C 13 43.428 0.300 . 1 . . . A 81 ARG CD . 11559 1 985 . 1 1 81 81 ARG HD3 H 1 2.721 0.030 . 1 . . . A 81 ARG HD3 . 11559 1 986 . 1 1 81 81 ARG HD2 H 1 2.721 0.030 . 1 . . . A 81 ARG HD2 . 11559 1 987 . 1 1 81 81 ARG NE N 15 85.341 0.300 . 1 . . . A 81 ARG NE . 11559 1 988 . 1 1 81 81 ARG HE H 1 7.532 0.030 . 1 . . . A 81 ARG HE . 11559 1 989 . 1 1 81 81 ARG C C 13 177.873 0.300 . 1 . . . A 81 ARG C . 11559 1 990 . 1 1 82 82 GLY N N 15 112.773 0.300 . 1 . . . A 82 GLY N . 11559 1 991 . 1 1 82 82 GLY H H 1 10.339 0.030 . 1 . . . A 82 GLY H . 11559 1 992 . 1 1 82 82 GLY CA C 13 45.304 0.300 . 1 . . . A 82 GLY CA . 11559 1 993 . 1 1 82 82 GLY HA3 H 1 3.801 0.030 . 2 . . . A 82 GLY HA3 . 11559 1 994 . 1 1 82 82 GLY HA2 H 1 4.359 0.030 . 2 . . . A 82 GLY HA2 . 11559 1 995 . 1 1 82 82 GLY C C 13 174.596 0.300 . 1 . . . A 82 GLY C . 11559 1 996 . 1 1 83 83 GLN N N 15 119.075 0.300 . 1 . . . A 83 GLN N . 11559 1 997 . 1 1 83 83 GLN H H 1 7.886 0.030 . 1 . . . A 83 GLN H . 11559 1 998 . 1 1 83 83 GLN CA C 13 58.153 0.300 . 1 . . . A 83 GLN CA . 11559 1 999 . 1 1 83 83 GLN HA H 1 4.424 0.030 . 1 . . . A 83 GLN HA . 11559 1 1000 . 1 1 83 83 GLN CB C 13 31.860 0.300 . 1 . . . A 83 GLN CB . 11559 1 1001 . 1 1 83 83 GLN HB3 H 1 2.301 0.030 . 2 . . . A 83 GLN HB3 . 11559 1 1002 . 1 1 83 83 GLN HB2 H 1 2.129 0.030 . 2 . . . A 83 GLN HB2 . 11559 1 1003 . 1 1 83 83 GLN CG C 13 34.967 0.300 . 1 . . . A 83 GLN CG . 11559 1 1004 . 1 1 83 83 GLN HG3 H 1 2.391 0.030 . 2 . . . A 83 GLN HG3 . 11559 1 1005 . 1 1 83 83 GLN HG2 H 1 2.323 0.030 . 2 . . . A 83 GLN HG2 . 11559 1 1006 . 1 1 83 83 GLN NE2 N 15 112.220 0.300 . 1 . . . A 83 GLN NE2 . 11559 1 1007 . 1 1 83 83 GLN HE22 H 1 7.578 0.030 . 2 . . . A 83 GLN HE22 . 11559 1 1008 . 1 1 83 83 GLN HE21 H 1 7.016 0.030 . 2 . . . A 83 GLN HE21 . 11559 1 1009 . 1 1 83 83 GLN C C 13 176.197 0.300 . 1 . . . A 83 GLN C . 11559 1 1010 . 1 1 84 84 MET N N 15 118.310 0.300 . 1 . . . A 84 MET N . 11559 1 1011 . 1 1 84 84 MET H H 1 9.106 0.030 . 1 . . . A 84 MET H . 11559 1 1012 . 1 1 84 84 MET CA C 13 52.372 0.300 . 1 . . . A 84 MET CA . 11559 1 1013 . 1 1 84 84 MET HA H 1 4.590 0.030 . 1 . . . A 84 MET HA . 11559 1 1014 . 1 1 84 84 MET CB C 13 33.264 0.300 . 1 . . . A 84 MET CB . 11559 1 1015 . 1 1 84 84 MET HB3 H 1 1.821 0.030 . 2 . . . A 84 MET HB3 . 11559 1 1016 . 1 1 84 84 MET HB2 H 1 1.710 0.030 . 2 . . . A 84 MET HB2 . 11559 1 1017 . 1 1 84 84 MET CG C 13 32.920 0.300 . 1 . . . A 84 MET CG . 11559 1 1018 . 1 1 84 84 MET HG3 H 1 1.189 0.030 . 1 . . . A 84 MET HG3 . 11559 1 1019 . 1 1 84 84 MET HG2 H 1 1.189 0.030 . 1 . . . A 84 MET HG2 . 11559 1 1020 . 1 1 84 84 MET CE C 13 17.681 0.300 . 1 . . . A 84 MET CE . 11559 1 1021 . 1 1 84 84 MET HE1 H 1 1.216 0.030 . 1 . . . A 84 MET HE1 . 11559 1 1022 . 1 1 84 84 MET HE2 H 1 1.216 0.030 . 1 . . . A 84 MET HE2 . 11559 1 1023 . 1 1 84 84 MET HE3 H 1 1.216 0.030 . 1 . . . A 84 MET HE3 . 11559 1 1024 . 1 1 84 84 MET C C 13 175.635 0.300 . 1 . . . A 84 MET C . 11559 1 1025 . 1 1 85 85 GLN N N 15 118.445 0.300 . 1 . . . A 85 GLN N . 11559 1 1026 . 1 1 85 85 GLN H H 1 8.478 0.030 . 1 . . . A 85 GLN H . 11559 1 1027 . 1 1 85 85 GLN CA C 13 57.091 0.300 . 1 . . . A 85 GLN CA . 11559 1 1028 . 1 1 85 85 GLN HA H 1 4.218 0.030 . 1 . . . A 85 GLN HA . 11559 1 1029 . 1 1 85 85 GLN CB C 13 30.300 0.300 . 1 . . . A 85 GLN CB . 11559 1 1030 . 1 1 85 85 GLN HB3 H 1 2.306 0.030 . 2 . . . A 85 GLN HB3 . 11559 1 1031 . 1 1 85 85 GLN HB2 H 1 1.946 0.030 . 2 . . . A 85 GLN HB2 . 11559 1 1032 . 1 1 85 85 GLN CG C 13 35.031 0.300 . 1 . . . A 85 GLN CG . 11559 1 1033 . 1 1 85 85 GLN HG3 H 1 2.545 0.030 . 1 . . . A 85 GLN HG3 . 11559 1 1034 . 1 1 85 85 GLN HG2 H 1 2.545 0.030 . 1 . . . A 85 GLN HG2 . 11559 1 1035 . 1 1 85 85 GLN NE2 N 15 111.902 0.300 . 1 . . . A 85 GLN NE2 . 11559 1 1036 . 1 1 85 85 GLN HE22 H 1 7.566 0.030 . 2 . . . A 85 GLN HE22 . 11559 1 1037 . 1 1 85 85 GLN HE21 H 1 7.031 0.030 . 2 . . . A 85 GLN HE21 . 11559 1 1038 . 1 1 85 85 GLN C C 13 178.712 0.300 . 1 . . . A 85 GLN C . 11559 1 1039 . 1 1 86 86 LYS N N 15 126.216 0.300 . 1 . . . A 86 LYS N . 11559 1 1040 . 1 1 86 86 LYS H H 1 9.206 0.030 . 1 . . . A 86 LYS H . 11559 1 1041 . 1 1 86 86 LYS CA C 13 61.255 0.300 . 1 . . . A 86 LYS CA . 11559 1 1042 . 1 1 86 86 LYS HA H 1 4.214 0.030 . 1 . . . A 86 LYS HA . 11559 1 1043 . 1 1 86 86 LYS CB C 13 30.162 0.300 . 1 . . . A 86 LYS CB . 11559 1 1044 . 1 1 86 86 LYS HB3 H 1 2.071 0.030 . 2 . . . A 86 LYS HB3 . 11559 1 1045 . 1 1 86 86 LYS HB2 H 1 1.958 0.030 . 2 . . . A 86 LYS HB2 . 11559 1 1046 . 1 1 86 86 LYS CG C 13 24.698 0.300 . 1 . . . A 86 LYS CG . 11559 1 1047 . 1 1 86 86 LYS HG3 H 1 1.527 0.030 . 2 . . . A 86 LYS HG3 . 11559 1 1048 . 1 1 86 86 LYS HG2 H 1 1.489 0.030 . 2 . . . A 86 LYS HG2 . 11559 1 1049 . 1 1 86 86 LYS CD C 13 28.570 0.300 . 1 . . . A 86 LYS CD . 11559 1 1050 . 1 1 86 86 LYS HD3 H 1 1.650 0.030 . 2 . . . A 86 LYS HD3 . 11559 1 1051 . 1 1 86 86 LYS HD2 H 1 1.784 0.030 . 2 . . . A 86 LYS HD2 . 11559 1 1052 . 1 1 86 86 LYS CE C 13 42.226 0.300 . 1 . . . A 86 LYS CE . 11559 1 1053 . 1 1 86 86 LYS HE3 H 1 3.075 0.030 . 1 . . . A 86 LYS HE3 . 11559 1 1054 . 1 1 86 86 LYS HE2 H 1 3.075 0.030 . 1 . . . A 86 LYS HE2 . 11559 1 1055 . 1 1 86 86 LYS C C 13 181.284 0.300 . 1 . . . A 86 LYS C . 11559 1 1056 . 1 1 87 87 PRO CA C 13 65.818 0.300 . 1 . . . A 87 PRO CA . 11559 1 1057 . 1 1 87 87 PRO HA H 1 4.556 0.030 . 1 . . . A 87 PRO HA . 11559 1 1058 . 1 1 87 87 PRO CB C 13 31.242 0.300 . 1 . . . A 87 PRO CB . 11559 1 1059 . 1 1 87 87 PRO HB2 H 1 2.571 0.030 . 2 . . . A 87 PRO HB2 . 11559 1 1060 . 1 1 87 87 PRO HB3 H 1 1.816 0.030 . 2 . . . A 87 PRO HB3 . 11559 1 1061 . 1 1 87 87 PRO CG C 13 29.236 0.300 . 1 . . . A 87 PRO CG . 11559 1 1062 . 1 1 87 87 PRO HG3 H 1 2.264 0.030 . 1 . . . A 87 PRO HG3 . 11559 1 1063 . 1 1 87 87 PRO HG2 H 1 2.264 0.030 . 1 . . . A 87 PRO HG2 . 11559 1 1064 . 1 1 87 87 PRO CD C 13 49.973 0.300 . 1 . . . A 87 PRO CD . 11559 1 1065 . 1 1 87 87 PRO HD3 H 1 3.932 0.030 . 2 . . . A 87 PRO HD3 . 11559 1 1066 . 1 1 87 87 PRO HD2 H 1 3.685 0.030 . 2 . . . A 87 PRO HD2 . 11559 1 1067 . 1 1 87 87 PRO C C 13 180.162 0.300 . 1 . . . A 87 PRO C . 11559 1 1068 . 1 1 88 88 PHE N N 15 116.434 0.300 . 1 . . . A 88 PHE N . 11559 1 1069 . 1 1 88 88 PHE H H 1 6.983 0.030 . 1 . . . A 88 PHE H . 11559 1 1070 . 1 1 88 88 PHE CA C 13 60.757 0.300 . 1 . . . A 88 PHE CA . 11559 1 1071 . 1 1 88 88 PHE HA H 1 3.654 0.030 . 1 . . . A 88 PHE HA . 11559 1 1072 . 1 1 88 88 PHE CB C 13 40.549 0.300 . 1 . . . A 88 PHE CB . 11559 1 1073 . 1 1 88 88 PHE HB3 H 1 3.380 0.030 . 2 . . . A 88 PHE HB3 . 11559 1 1074 . 1 1 88 88 PHE HB2 H 1 2.411 0.030 . 2 . . . A 88 PHE HB2 . 11559 1 1075 . 1 1 88 88 PHE CD2 C 13 130.320 0.300 . 1 . . . A 88 PHE CD2 . 11559 1 1076 . 1 1 88 88 PHE HD2 H 1 6.090 0.030 . 1 . . . A 88 PHE HD2 . 11559 1 1077 . 1 1 88 88 PHE CD1 C 13 130.320 0.300 . 1 . . . A 88 PHE CD1 . 11559 1 1078 . 1 1 88 88 PHE HD1 H 1 6.090 0.030 . 1 . . . A 88 PHE HD1 . 11559 1 1079 . 1 1 88 88 PHE CE2 C 13 131.751 0.300 . 1 . . . A 88 PHE CE2 . 11559 1 1080 . 1 1 88 88 PHE HE2 H 1 7.067 0.030 . 1 . . . A 88 PHE HE2 . 11559 1 1081 . 1 1 88 88 PHE CE1 C 13 131.751 0.300 . 1 . . . A 88 PHE CE1 . 11559 1 1082 . 1 1 88 88 PHE HE1 H 1 7.067 0.030 . 1 . . . A 88 PHE HE1 . 11559 1 1083 . 1 1 88 88 PHE CZ C 13 129.414 0.300 . 1 . . . A 88 PHE CZ . 11559 1 1084 . 1 1 88 88 PHE HZ H 1 6.634 0.030 . 1 . . . A 88 PHE HZ . 11559 1 1085 . 1 1 88 88 PHE C C 13 178.271 0.300 . 1 . . . A 88 PHE C . 11559 1 1086 . 1 1 89 89 GLU N N 15 123.074 0.300 . 1 . . . A 89 GLU N . 11559 1 1087 . 1 1 89 89 GLU H H 1 8.733 0.030 . 1 . . . A 89 GLU H . 11559 1 1088 . 1 1 89 89 GLU CA C 13 60.416 0.300 . 1 . . . A 89 GLU CA . 11559 1 1089 . 1 1 89 89 GLU HA H 1 4.081 0.030 . 1 . . . A 89 GLU HA . 11559 1 1090 . 1 1 89 89 GLU CB C 13 30.664 0.300 . 1 . . . A 89 GLU CB . 11559 1 1091 . 1 1 89 89 GLU HB3 H 1 2.339 0.030 . 1 . . . A 89 GLU HB3 . 11559 1 1092 . 1 1 89 89 GLU HB2 H 1 2.339 0.030 . 1 . . . A 89 GLU HB2 . 11559 1 1093 . 1 1 89 89 GLU CG C 13 37.485 0.300 . 1 . . . A 89 GLU CG . 11559 1 1094 . 1 1 89 89 GLU HG3 H 1 2.463 0.030 . 2 . . . A 89 GLU HG3 . 11559 1 1095 . 1 1 89 89 GLU HG2 H 1 2.252 0.030 . 2 . . . A 89 GLU HG2 . 11559 1 1096 . 1 1 89 89 GLU C C 13 177.544 0.300 . 1 . . . A 89 GLU C . 11559 1 1097 . 1 1 90 90 ASP N N 15 118.891 0.300 . 1 . . . A 90 ASP N . 11559 1 1098 . 1 1 90 90 ASP H H 1 9.170 0.030 . 1 . . . A 90 ASP H . 11559 1 1099 . 1 1 90 90 ASP CA C 13 57.427 0.300 . 1 . . . A 90 ASP CA . 11559 1 1100 . 1 1 90 90 ASP HA H 1 4.451 0.030 . 1 . . . A 90 ASP HA . 11559 1 1101 . 1 1 90 90 ASP CB C 13 39.682 0.300 . 1 . . . A 90 ASP CB . 11559 1 1102 . 1 1 90 90 ASP HB3 H 1 2.677 0.030 . 2 . . . A 90 ASP HB3 . 11559 1 1103 . 1 1 90 90 ASP HB2 H 1 2.590 0.030 . 2 . . . A 90 ASP HB2 . 11559 1 1104 . 1 1 90 90 ASP C C 13 179.356 0.300 . 1 . . . A 90 ASP C . 11559 1 1105 . 1 1 91 91 ALA N N 15 118.995 0.300 . 1 . . . A 91 ALA N . 11559 1 1106 . 1 1 91 91 ALA H H 1 7.122 0.030 . 1 . . . A 91 ALA H . 11559 1 1107 . 1 1 91 91 ALA CA C 13 54.571 0.300 . 1 . . . A 91 ALA CA . 11559 1 1108 . 1 1 91 91 ALA HA H 1 4.160 0.030 . 1 . . . A 91 ALA HA . 11559 1 1109 . 1 1 91 91 ALA CB C 13 20.027 0.300 . 1 . . . A 91 ALA CB . 11559 1 1110 . 1 1 91 91 ALA HB1 H 1 1.345 0.030 . 1 . . . A 91 ALA HB1 . 11559 1 1111 . 1 1 91 91 ALA HB2 H 1 1.345 0.030 . 1 . . . A 91 ALA HB2 . 11559 1 1112 . 1 1 91 91 ALA HB3 H 1 1.345 0.030 . 1 . . . A 91 ALA HB3 . 11559 1 1113 . 1 1 91 91 ALA C C 13 179.682 0.300 . 1 . . . A 91 ALA C . 11559 1 1114 . 1 1 92 92 SER N N 15 113.894 0.300 . 1 . . . A 92 SER N . 11559 1 1115 . 1 1 92 92 SER H H 1 7.927 0.030 . 1 . . . A 92 SER H . 11559 1 1116 . 1 1 92 92 SER CA C 13 63.540 0.300 . 1 . . . A 92 SER CA . 11559 1 1117 . 1 1 92 92 SER HA H 1 4.047 0.030 . 1 . . . A 92 SER HA . 11559 1 1118 . 1 1 92 92 SER CB C 13 63.521 0.300 . 1 . . . A 92 SER CB . 11559 1 1119 . 1 1 92 92 SER HB3 H 1 3.847 0.030 . 2 . . . A 92 SER HB3 . 11559 1 1120 . 1 1 92 92 SER HB2 H 1 3.552 0.030 . 2 . . . A 92 SER HB2 . 11559 1 1121 . 1 1 92 92 SER C C 13 174.968 0.300 . 1 . . . A 92 SER C . 11559 1 1122 . 1 1 93 93 PHE N N 15 115.181 0.300 . 1 . . . A 93 PHE N . 11559 1 1123 . 1 1 93 93 PHE H H 1 8.270 0.030 . 1 . . . A 93 PHE H . 11559 1 1124 . 1 1 93 93 PHE CA C 13 61.367 0.300 . 1 . . . A 93 PHE CA . 11559 1 1125 . 1 1 93 93 PHE HA H 1 3.867 0.030 . 1 . . . A 93 PHE HA . 11559 1 1126 . 1 1 93 93 PHE CB C 13 38.994 0.300 . 1 . . . A 93 PHE CB . 11559 1 1127 . 1 1 93 93 PHE HB3 H 1 3.028 0.030 . 2 . . . A 93 PHE HB3 . 11559 1 1128 . 1 1 93 93 PHE HB2 H 1 2.914 0.030 . 2 . . . A 93 PHE HB2 . 11559 1 1129 . 1 1 93 93 PHE CD2 C 13 131.566 0.300 . 1 . . . A 93 PHE CD2 . 11559 1 1130 . 1 1 93 93 PHE HD2 H 1 7.460 0.030 . 1 . . . A 93 PHE HD2 . 11559 1 1131 . 1 1 93 93 PHE CD1 C 13 131.566 0.300 . 1 . . . A 93 PHE CD1 . 11559 1 1132 . 1 1 93 93 PHE HD1 H 1 7.460 0.030 . 1 . . . A 93 PHE HD1 . 11559 1 1133 . 1 1 93 93 PHE CE2 C 13 131.047 0.300 . 1 . . . A 93 PHE CE2 . 11559 1 1134 . 1 1 93 93 PHE HE2 H 1 7.080 0.030 . 1 . . . A 93 PHE HE2 . 11559 1 1135 . 1 1 93 93 PHE CE1 C 13 131.047 0.300 . 1 . . . A 93 PHE CE1 . 11559 1 1136 . 1 1 93 93 PHE HE1 H 1 7.080 0.030 . 1 . . . A 93 PHE HE1 . 11559 1 1137 . 1 1 93 93 PHE CZ C 13 129.647 0.300 . 1 . . . A 93 PHE CZ . 11559 1 1138 . 1 1 93 93 PHE HZ H 1 7.135 0.030 . 1 . . . A 93 PHE HZ . 11559 1 1139 . 1 1 93 93 PHE C C 13 175.890 0.300 . 1 . . . A 93 PHE C . 11559 1 1140 . 1 1 94 94 ALA N N 15 119.036 0.300 . 1 . . . A 94 ALA N . 11559 1 1141 . 1 1 94 94 ALA H H 1 6.974 0.030 . 1 . . . A 94 ALA H . 11559 1 1142 . 1 1 94 94 ALA CA C 13 52.131 0.300 . 1 . . . A 94 ALA CA . 11559 1 1143 . 1 1 94 94 ALA HA H 1 4.429 0.030 . 1 . . . A 94 ALA HA . 11559 1 1144 . 1 1 94 94 ALA CB C 13 19.674 0.300 . 1 . . . A 94 ALA CB . 11559 1 1145 . 1 1 94 94 ALA HB1 H 1 1.480 0.030 . 1 . . . A 94 ALA HB1 . 11559 1 1146 . 1 1 94 94 ALA HB2 H 1 1.480 0.030 . 1 . . . A 94 ALA HB2 . 11559 1 1147 . 1 1 94 94 ALA HB3 H 1 1.480 0.030 . 1 . . . A 94 ALA HB3 . 11559 1 1148 . 1 1 94 94 ALA C C 13 177.980 0.300 . 1 . . . A 94 ALA C . 11559 1 1149 . 1 1 95 95 LEU N N 15 120.074 0.300 . 1 . . . A 95 LEU N . 11559 1 1150 . 1 1 95 95 LEU H H 1 6.944 0.030 . 1 . . . A 95 LEU H . 11559 1 1151 . 1 1 95 95 LEU CA C 13 54.681 0.300 . 1 . . . A 95 LEU CA . 11559 1 1152 . 1 1 95 95 LEU HA H 1 4.251 0.030 . 1 . . . A 95 LEU HA . 11559 1 1153 . 1 1 95 95 LEU CB C 13 43.027 0.300 . 1 . . . A 95 LEU CB . 11559 1 1154 . 1 1 95 95 LEU HB3 H 1 1.761 0.030 . 2 . . . A 95 LEU HB3 . 11559 1 1155 . 1 1 95 95 LEU HB2 H 1 1.506 0.030 . 2 . . . A 95 LEU HB2 . 11559 1 1156 . 1 1 95 95 LEU CG C 13 25.658 0.300 . 1 . . . A 95 LEU CG . 11559 1 1157 . 1 1 95 95 LEU HG H 1 2.102 0.030 . 1 . . . A 95 LEU HG . 11559 1 1158 . 1 1 95 95 LEU CD1 C 13 26.317 0.300 . 2 . . . A 95 LEU CD1 . 11559 1 1159 . 1 1 95 95 LEU HD11 H 1 0.798 0.030 . 2 . . . A 95 LEU HD11 . 11559 1 1160 . 1 1 95 95 LEU HD12 H 1 0.798 0.030 . 2 . . . A 95 LEU HD12 . 11559 1 1161 . 1 1 95 95 LEU HD13 H 1 0.798 0.030 . 2 . . . A 95 LEU HD13 . 11559 1 1162 . 1 1 95 95 LEU CD2 C 13 22.172 0.300 . 2 . . . A 95 LEU CD2 . 11559 1 1163 . 1 1 95 95 LEU HD21 H 1 0.542 0.030 . 2 . . . A 95 LEU HD21 . 11559 1 1164 . 1 1 95 95 LEU HD22 H 1 0.542 0.030 . 2 . . . A 95 LEU HD22 . 11559 1 1165 . 1 1 95 95 LEU HD23 H 1 0.542 0.030 . 2 . . . A 95 LEU HD23 . 11559 1 1166 . 1 1 95 95 LEU C C 13 177.924 0.300 . 1 . . . A 95 LEU C . 11559 1 1167 . 1 1 96 96 ARG N N 15 122.084 0.300 . 1 . . . A 96 ARG N . 11559 1 1168 . 1 1 96 96 ARG H H 1 8.846 0.030 . 1 . . . A 96 ARG H . 11559 1 1169 . 1 1 96 96 ARG CA C 13 55.122 0.300 . 1 . . . A 96 ARG CA . 11559 1 1170 . 1 1 96 96 ARG HA H 1 4.365 0.030 . 1 . . . A 96 ARG HA . 11559 1 1171 . 1 1 96 96 ARG CB C 13 30.903 0.300 . 1 . . . A 96 ARG CB . 11559 1 1172 . 1 1 96 96 ARG HB3 H 1 1.886 0.030 . 2 . . . A 96 ARG HB3 . 11559 1 1173 . 1 1 96 96 ARG HB2 H 1 1.570 0.030 . 2 . . . A 96 ARG HB2 . 11559 1 1174 . 1 1 96 96 ARG CG C 13 27.883 0.300 . 1 . . . A 96 ARG CG . 11559 1 1175 . 1 1 96 96 ARG HG3 H 1 1.715 0.030 . 1 . . . A 96 ARG HG3 . 11559 1 1176 . 1 1 96 96 ARG HG2 H 1 1.715 0.030 . 1 . . . A 96 ARG HG2 . 11559 1 1177 . 1 1 96 96 ARG CD C 13 43.101 0.300 . 1 . . . A 96 ARG CD . 11559 1 1178 . 1 1 96 96 ARG HD3 H 1 3.183 0.030 . 1 . . . A 96 ARG HD3 . 11559 1 1179 . 1 1 96 96 ARG HD2 H 1 3.183 0.030 . 1 . . . A 96 ARG HD2 . 11559 1 1180 . 1 1 96 96 ARG NE N 15 84.857 0.300 . 1 . . . A 96 ARG NE . 11559 1 1181 . 1 1 96 96 ARG HE H 1 7.227 0.030 . 1 . . . A 96 ARG HE . 11559 1 1182 . 1 1 96 96 ARG C C 13 177.047 0.300 . 1 . . . A 96 ARG C . 11559 1 1183 . 1 1 97 97 THR N N 15 117.198 0.300 . 1 . . . A 97 THR N . 11559 1 1184 . 1 1 97 97 THR H H 1 8.532 0.030 . 1 . . . A 97 THR H . 11559 1 1185 . 1 1 97 97 THR CA C 13 66.409 0.300 . 1 . . . A 97 THR CA . 11559 1 1186 . 1 1 97 97 THR HA H 1 3.212 0.030 . 1 . . . A 97 THR HA . 11559 1 1187 . 1 1 97 97 THR CB C 13 67.535 0.300 . 1 . . . A 97 THR CB . 11559 1 1188 . 1 1 97 97 THR HB H 1 3.874 0.030 . 1 . . . A 97 THR HB . 11559 1 1189 . 1 1 97 97 THR CG2 C 13 22.813 0.300 . 1 . . . A 97 THR CG2 . 11559 1 1190 . 1 1 97 97 THR HG21 H 1 0.988 0.030 . 1 . . . A 97 THR HG21 . 11559 1 1191 . 1 1 97 97 THR HG22 H 1 0.988 0.030 . 1 . . . A 97 THR HG22 . 11559 1 1192 . 1 1 97 97 THR HG23 H 1 0.988 0.030 . 1 . . . A 97 THR HG23 . 11559 1 1193 . 1 1 97 97 THR C C 13 175.838 0.300 . 1 . . . A 97 THR C . 11559 1 1194 . 1 1 98 98 GLY N N 15 115.762 0.300 . 1 . . . A 98 GLY N . 11559 1 1195 . 1 1 98 98 GLY H H 1 8.926 0.030 . 1 . . . A 98 GLY H . 11559 1 1196 . 1 1 98 98 GLY CA C 13 45.135 0.300 . 1 . . . A 98 GLY CA . 11559 1 1197 . 1 1 98 98 GLY HA3 H 1 4.221 0.030 . 2 . . . A 98 GLY HA3 . 11559 1 1198 . 1 1 98 98 GLY HA2 H 1 3.661 0.030 . 2 . . . A 98 GLY HA2 . 11559 1 1199 . 1 1 98 98 GLY C C 13 173.235 0.300 . 1 . . . A 98 GLY C . 11559 1 1200 . 1 1 99 99 GLU N N 15 122.137 0.300 . 1 . . . A 99 GLU N . 11559 1 1201 . 1 1 99 99 GLU H H 1 8.170 0.030 . 1 . . . A 99 GLU H . 11559 1 1202 . 1 1 99 99 GLU CA C 13 55.664 0.300 . 1 . . . A 99 GLU CA . 11559 1 1203 . 1 1 99 99 GLU HA H 1 4.325 0.030 . 1 . . . A 99 GLU HA . 11559 1 1204 . 1 1 99 99 GLU CB C 13 32.350 0.300 . 1 . . . A 99 GLU CB . 11559 1 1205 . 1 1 99 99 GLU HB3 H 1 2.213 0.030 . 2 . . . A 99 GLU HB3 . 11559 1 1206 . 1 1 99 99 GLU HB2 H 1 1.931 0.030 . 2 . . . A 99 GLU HB2 . 11559 1 1207 . 1 1 99 99 GLU CG C 13 36.924 0.300 . 1 . . . A 99 GLU CG . 11559 1 1208 . 1 1 99 99 GLU HG3 H 1 2.238 0.030 . 1 . . . A 99 GLU HG3 . 11559 1 1209 . 1 1 99 99 GLU HG2 H 1 2.238 0.030 . 1 . . . A 99 GLU HG2 . 11559 1 1210 . 1 1 99 99 GLU C C 13 173.060 0.300 . 1 . . . A 99 GLU C . 11559 1 1211 . 1 1 100 100 MET N N 15 122.961 0.300 . 1 . . . A 100 MET N . 11559 1 1212 . 1 1 100 100 MET H H 1 8.238 0.030 . 1 . . . A 100 MET H . 11559 1 1213 . 1 1 100 100 MET CA C 13 52.920 0.300 . 1 . . . A 100 MET CA . 11559 1 1214 . 1 1 100 100 MET HA H 1 5.660 0.030 . 1 . . . A 100 MET HA . 11559 1 1215 . 1 1 100 100 MET CB C 13 37.611 0.300 . 1 . . . A 100 MET CB . 11559 1 1216 . 1 1 100 100 MET HB3 H 1 2.161 0.030 . 2 . . . A 100 MET HB3 . 11559 1 1217 . 1 1 100 100 MET HB2 H 1 1.799 0.030 . 2 . . . A 100 MET HB2 . 11559 1 1218 . 1 1 100 100 MET CG C 13 31.615 0.300 . 1 . . . A 100 MET CG . 11559 1 1219 . 1 1 100 100 MET HG3 H 1 3.042 0.030 . 2 . . . A 100 MET HG3 . 11559 1 1220 . 1 1 100 100 MET HG2 H 1 2.339 0.030 . 2 . . . A 100 MET HG2 . 11559 1 1221 . 1 1 100 100 MET CE C 13 17.119 0.300 . 1 . . . A 100 MET CE . 11559 1 1222 . 1 1 100 100 MET HE1 H 1 2.224 0.030 . 1 . . . A 100 MET HE1 . 11559 1 1223 . 1 1 100 100 MET HE2 H 1 2.224 0.030 . 1 . . . A 100 MET HE2 . 11559 1 1224 . 1 1 100 100 MET HE3 H 1 2.224 0.030 . 1 . . . A 100 MET HE3 . 11559 1 1225 . 1 1 100 100 MET C C 13 176.439 0.300 . 1 . . . A 100 MET C . 11559 1 1226 . 1 1 101 101 SER N N 15 123.645 0.300 . 1 . . . A 101 SER N . 11559 1 1227 . 1 1 101 101 SER H H 1 9.708 0.030 . 1 . . . A 101 SER H . 11559 1 1228 . 1 1 101 101 SER CA C 13 59.175 0.300 . 1 . . . A 101 SER CA . 11559 1 1229 . 1 1 101 101 SER HA H 1 4.404 0.030 . 1 . . . A 101 SER HA . 11559 1 1230 . 1 1 101 101 SER CB C 13 65.317 0.300 . 1 . . . A 101 SER CB . 11559 1 1231 . 1 1 101 101 SER HB3 H 1 4.378 0.030 . 2 . . . A 101 SER HB3 . 11559 1 1232 . 1 1 101 101 SER HB2 H 1 3.707 0.030 . 2 . . . A 101 SER HB2 . 11559 1 1233 . 1 1 101 101 SER C C 13 174.749 0.300 . 1 . . . A 101 SER C . 11559 1 1234 . 1 1 102 102 GLY N N 15 103.176 0.300 . 1 . . . A 102 GLY N . 11559 1 1235 . 1 1 102 102 GLY H H 1 7.779 0.030 . 1 . . . A 102 GLY H . 11559 1 1236 . 1 1 102 102 GLY CA C 13 44.580 0.300 . 1 . . . A 102 GLY CA . 11559 1 1237 . 1 1 102 102 GLY HA3 H 1 4.489 0.030 . 2 . . . A 102 GLY HA3 . 11559 1 1238 . 1 1 102 102 GLY HA2 H 1 3.894 0.030 . 2 . . . A 102 GLY HA2 . 11559 1 1239 . 1 1 103 103 PRO CA C 13 63.812 0.300 . 1 . . . A 103 PRO CA . 11559 1 1240 . 1 1 103 103 PRO HA H 1 4.344 0.030 . 1 . . . A 103 PRO HA . 11559 1 1241 . 1 1 103 103 PRO CB C 13 31.625 0.300 . 1 . . . A 103 PRO CB . 11559 1 1242 . 1 1 103 103 PRO HB2 H 1 1.730 0.030 . 2 . . . A 103 PRO HB2 . 11559 1 1243 . 1 1 103 103 PRO HB3 H 1 1.663 0.030 . 2 . . . A 103 PRO HB3 . 11559 1 1244 . 1 1 103 103 PRO CG C 13 28.178 0.300 . 1 . . . A 103 PRO CG . 11559 1 1245 . 1 1 103 103 PRO HG3 H 1 2.263 0.030 . 2 . . . A 103 PRO HG3 . 11559 1 1246 . 1 1 103 103 PRO HG2 H 1 1.775 0.030 . 2 . . . A 103 PRO HG2 . 11559 1 1247 . 1 1 103 103 PRO CD C 13 49.126 0.300 . 1 . . . A 103 PRO CD . 11559 1 1248 . 1 1 103 103 PRO HD3 H 1 3.595 0.030 . 2 . . . A 103 PRO HD3 . 11559 1 1249 . 1 1 103 103 PRO HD2 H 1 3.546 0.030 . 2 . . . A 103 PRO HD2 . 11559 1 1250 . 1 1 103 103 PRO C C 13 177.147 0.300 . 1 . . . A 103 PRO C . 11559 1 1251 . 1 1 104 104 VAL N N 15 127.417 0.300 . 1 . . . A 104 VAL N . 11559 1 1252 . 1 1 104 104 VAL H H 1 9.214 0.030 . 1 . . . A 104 VAL H . 11559 1 1253 . 1 1 104 104 VAL CA C 13 61.693 0.300 . 1 . . . A 104 VAL CA . 11559 1 1254 . 1 1 104 104 VAL HA H 1 4.333 0.030 . 1 . . . A 104 VAL HA . 11559 1 1255 . 1 1 104 104 VAL CB C 13 35.321 0.300 . 1 . . . A 104 VAL CB . 11559 1 1256 . 1 1 104 104 VAL HB H 1 1.764 0.030 . 1 . . . A 104 VAL HB . 11559 1 1257 . 1 1 104 104 VAL CG1 C 13 20.557 0.300 . 2 . . . A 104 VAL CG1 . 11559 1 1258 . 1 1 104 104 VAL HG11 H 1 0.700 0.030 . 2 . . . A 104 VAL HG11 . 11559 1 1259 . 1 1 104 104 VAL HG12 H 1 0.700 0.030 . 2 . . . A 104 VAL HG12 . 11559 1 1260 . 1 1 104 104 VAL HG13 H 1 0.700 0.030 . 2 . . . A 104 VAL HG13 . 11559 1 1261 . 1 1 104 104 VAL CG2 C 13 20.990 0.300 . 2 . . . A 104 VAL CG2 . 11559 1 1262 . 1 1 104 104 VAL HG21 H 1 0.930 0.030 . 2 . . . A 104 VAL HG21 . 11559 1 1263 . 1 1 104 104 VAL HG22 H 1 0.930 0.030 . 2 . . . A 104 VAL HG22 . 11559 1 1264 . 1 1 104 104 VAL HG23 H 1 0.930 0.030 . 2 . . . A 104 VAL HG23 . 11559 1 1265 . 1 1 104 104 VAL C C 13 174.890 0.300 . 1 . . . A 104 VAL C . 11559 1 1266 . 1 1 105 105 PHE N N 15 127.920 0.300 . 1 . . . A 105 PHE N . 11559 1 1267 . 1 1 105 105 PHE H H 1 9.105 0.030 . 1 . . . A 105 PHE H . 11559 1 1268 . 1 1 105 105 PHE CA C 13 57.920 0.300 . 1 . . . A 105 PHE CA . 11559 1 1269 . 1 1 105 105 PHE HA H 1 5.100 0.030 . 1 . . . A 105 PHE HA . 11559 1 1270 . 1 1 105 105 PHE CB C 13 39.892 0.300 . 1 . . . A 105 PHE CB . 11559 1 1271 . 1 1 105 105 PHE HB3 H 1 3.119 0.030 . 1 . . . A 105 PHE HB3 . 11559 1 1272 . 1 1 105 105 PHE HB2 H 1 3.119 0.030 . 1 . . . A 105 PHE HB2 . 11559 1 1273 . 1 1 105 105 PHE CD1 C 13 132.474 0.300 . 1 . . . A 105 PHE CD1 . 11559 1 1274 . 1 1 105 105 PHE HD1 H 1 7.436 0.030 . 1 . . . A 105 PHE HD1 . 11559 1 1275 . 1 1 105 105 PHE CD2 C 13 132.474 0.300 . 1 . . . A 105 PHE CD2 . 11559 1 1276 . 1 1 105 105 PHE HD2 H 1 7.436 0.030 . 1 . . . A 105 PHE HD2 . 11559 1 1277 . 1 1 105 105 PHE CE1 C 13 131.003 0.300 . 1 . . . A 105 PHE CE1 . 11559 1 1278 . 1 1 105 105 PHE HE1 H 1 7.248 0.030 . 1 . . . A 105 PHE HE1 . 11559 1 1279 . 1 1 105 105 PHE CE2 C 13 131.003 0.300 . 1 . . . A 105 PHE CE2 . 11559 1 1280 . 1 1 105 105 PHE HE2 H 1 7.248 0.030 . 1 . . . A 105 PHE HE2 . 11559 1 1281 . 1 1 105 105 PHE CZ C 13 129.794 0.300 . 1 . . . A 105 PHE CZ . 11559 1 1282 . 1 1 105 105 PHE HZ H 1 7.323 0.030 . 1 . . . A 105 PHE HZ . 11559 1 1283 . 1 1 105 105 PHE C C 13 175.955 0.300 . 1 . . . A 105 PHE C . 11559 1 1284 . 1 1 106 106 THR N N 15 112.846 0.300 . 1 . . . A 106 THR N . 11559 1 1285 . 1 1 106 106 THR H H 1 9.073 0.030 . 1 . . . A 106 THR H . 11559 1 1286 . 1 1 106 106 THR CA C 13 60.649 0.300 . 1 . . . A 106 THR CA . 11559 1 1287 . 1 1 106 106 THR HA H 1 4.984 0.030 . 1 . . . A 106 THR HA . 11559 1 1288 . 1 1 106 106 THR CB C 13 72.357 0.300 . 1 . . . A 106 THR CB . 11559 1 1289 . 1 1 106 106 THR HB H 1 4.843 0.030 . 1 . . . A 106 THR HB . 11559 1 1290 . 1 1 106 106 THR CG2 C 13 21.363 0.300 . 1 . . . A 106 THR CG2 . 11559 1 1291 . 1 1 106 106 THR HG21 H 1 1.227 0.030 . 1 . . . A 106 THR HG21 . 11559 1 1292 . 1 1 106 106 THR HG22 H 1 1.227 0.030 . 1 . . . A 106 THR HG22 . 11559 1 1293 . 1 1 106 106 THR HG23 H 1 1.227 0.030 . 1 . . . A 106 THR HG23 . 11559 1 1294 . 1 1 106 106 THR C C 13 175.571 0.300 . 1 . . . A 106 THR C . 11559 1 1295 . 1 1 107 107 ASP N N 15 117.928 0.300 . 1 . . . A 107 ASP N . 11559 1 1296 . 1 1 107 107 ASP H H 1 8.982 0.030 . 1 . . . A 107 ASP H . 11559 1 1297 . 1 1 107 107 ASP CA C 13 56.360 0.300 . 1 . . . A 107 ASP CA . 11559 1 1298 . 1 1 107 107 ASP HA H 1 4.681 0.030 . 1 . . . A 107 ASP HA . 11559 1 1299 . 1 1 107 107 ASP CB C 13 40.548 0.300 . 1 . . . A 107 ASP CB . 11559 1 1300 . 1 1 107 107 ASP HB3 H 1 2.813 0.030 . 1 . . . A 107 ASP HB3 . 11559 1 1301 . 1 1 107 107 ASP HB2 H 1 2.813 0.030 . 1 . . . A 107 ASP HB2 . 11559 1 1302 . 1 1 107 107 ASP C C 13 178.583 0.300 . 1 . . . A 107 ASP C . 11559 1 1303 . 1 1 108 108 SER N N 15 114.711 0.300 . 1 . . . A 108 SER N . 11559 1 1304 . 1 1 108 108 SER H H 1 9.089 0.030 . 1 . . . A 108 SER H . 11559 1 1305 . 1 1 108 108 SER CA C 13 61.309 0.300 . 1 . . . A 108 SER CA . 11559 1 1306 . 1 1 108 108 SER HA H 1 4.685 0.030 . 1 . . . A 108 SER HA . 11559 1 1307 . 1 1 108 108 SER CB C 13 63.462 0.300 . 1 . . . A 108 SER CB . 11559 1 1308 . 1 1 108 108 SER HB3 H 1 3.917 0.030 . 1 . . . A 108 SER HB3 . 11559 1 1309 . 1 1 108 108 SER HB2 H 1 3.917 0.030 . 1 . . . A 108 SER HB2 . 11559 1 1310 . 1 1 108 108 SER C C 13 175.743 0.300 . 1 . . . A 108 SER C . 11559 1 1311 . 1 1 109 109 GLY N N 15 109.955 0.300 . 1 . . . A 109 GLY N . 11559 1 1312 . 1 1 109 109 GLY H H 1 7.663 0.030 . 1 . . . A 109 GLY H . 11559 1 1313 . 1 1 109 109 GLY CA C 13 45.465 0.300 . 1 . . . A 109 GLY CA . 11559 1 1314 . 1 1 109 109 GLY HA3 H 1 3.945 0.030 . 2 . . . A 109 GLY HA3 . 11559 1 1315 . 1 1 109 109 GLY HA2 H 1 3.477 0.030 . 2 . . . A 109 GLY HA2 . 11559 1 1316 . 1 1 109 109 GLY C C 13 168.995 0.300 . 1 . . . A 109 GLY C . 11559 1 1317 . 1 1 110 110 ILE N N 15 123.299 0.300 . 1 . . . A 110 ILE N . 11559 1 1318 . 1 1 110 110 ILE H H 1 8.317 0.030 . 1 . . . A 110 ILE H . 11559 1 1319 . 1 1 110 110 ILE CA C 13 60.083 0.300 . 1 . . . A 110 ILE CA . 11559 1 1320 . 1 1 110 110 ILE HA H 1 5.055 0.030 . 1 . . . A 110 ILE HA . 11559 1 1321 . 1 1 110 110 ILE CB C 13 39.321 0.300 . 1 . . . A 110 ILE CB . 11559 1 1322 . 1 1 110 110 ILE HB H 1 1.501 0.030 . 1 . . . A 110 ILE HB . 11559 1 1323 . 1 1 110 110 ILE CG1 C 13 26.814 0.300 . 1 . . . A 110 ILE CG1 . 11559 1 1324 . 1 1 110 110 ILE HG13 H 1 1.636 0.030 . 2 . . . A 110 ILE HG13 . 11559 1 1325 . 1 1 110 110 ILE HG12 H 1 0.868 0.030 . 2 . . . A 110 ILE HG12 . 11559 1 1326 . 1 1 110 110 ILE CG2 C 13 18.254 0.300 . 1 . . . A 110 ILE CG2 . 11559 1 1327 . 1 1 110 110 ILE HG21 H 1 0.448 0.030 . 1 . . . A 110 ILE HG21 . 11559 1 1328 . 1 1 110 110 ILE HG22 H 1 0.448 0.030 . 1 . . . A 110 ILE HG22 . 11559 1 1329 . 1 1 110 110 ILE HG23 H 1 0.448 0.030 . 1 . . . A 110 ILE HG23 . 11559 1 1330 . 1 1 110 110 ILE CD1 C 13 15.552 0.300 . 1 . . . A 110 ILE CD1 . 11559 1 1331 . 1 1 110 110 ILE HD11 H 1 0.773 0.030 . 1 . . . A 110 ILE HD11 . 11559 1 1332 . 1 1 110 110 ILE HD12 H 1 0.773 0.030 . 1 . . . A 110 ILE HD12 . 11559 1 1333 . 1 1 110 110 ILE HD13 H 1 0.773 0.030 . 1 . . . A 110 ILE HD13 . 11559 1 1334 . 1 1 110 110 ILE C C 13 173.858 0.300 . 1 . . . A 110 ILE C . 11559 1 1335 . 1 1 111 111 HIS N N 15 124.420 0.300 . 1 . . . A 111 HIS N . 11559 1 1336 . 1 1 111 111 HIS H H 1 9.926 0.030 . 1 . . . A 111 HIS H . 11559 1 1337 . 1 1 111 111 HIS CA C 13 53.890 0.300 . 1 . . . A 111 HIS CA . 11559 1 1338 . 1 1 111 111 HIS HA H 1 6.017 0.030 . 1 . . . A 111 HIS HA . 11559 1 1339 . 1 1 111 111 HIS CB C 13 32.212 0.300 . 1 . . . A 111 HIS CB . 11559 1 1340 . 1 1 111 111 HIS HB3 H 1 3.143 0.030 . 2 . . . A 111 HIS HB3 . 11559 1 1341 . 1 1 111 111 HIS HB2 H 1 2.931 0.030 . 2 . . . A 111 HIS HB2 . 11559 1 1342 . 1 1 111 111 HIS CD2 C 13 130.304 0.300 . 1 . . . A 111 HIS CD2 . 11559 1 1343 . 1 1 111 111 HIS HD2 H 1 7.177 0.030 . 1 . . . A 111 HIS HD2 . 11559 1 1344 . 1 1 111 111 HIS CE1 C 13 136.478 0.300 . 1 . . . A 111 HIS CE1 . 11559 1 1345 . 1 1 111 111 HIS HE1 H 1 7.927 0.030 . 1 . . . A 111 HIS HE1 . 11559 1 1346 . 1 1 111 111 HIS C C 13 176.977 0.300 . 1 . . . A 111 HIS C . 11559 1 1347 . 1 1 112 112 ILE N N 15 115.821 0.300 . 1 . . . A 112 ILE N . 11559 1 1348 . 1 1 112 112 ILE H H 1 8.538 0.030 . 1 . . . A 112 ILE H . 11559 1 1349 . 1 1 112 112 ILE CA C 13 62.467 0.300 . 1 . . . A 112 ILE CA . 11559 1 1350 . 1 1 112 112 ILE HA H 1 4.175 0.030 . 1 . . . A 112 ILE HA . 11559 1 1351 . 1 1 112 112 ILE CB C 13 41.676 0.300 . 1 . . . A 112 ILE CB . 11559 1 1352 . 1 1 112 112 ILE HB H 1 1.770 0.030 . 1 . . . A 112 ILE HB . 11559 1 1353 . 1 1 112 112 ILE CG1 C 13 26.888 0.300 . 1 . . . A 112 ILE CG1 . 11559 1 1354 . 1 1 112 112 ILE HG13 H 1 1.870 0.030 . 2 . . . A 112 ILE HG13 . 11559 1 1355 . 1 1 112 112 ILE HG12 H 1 0.981 0.030 . 2 . . . A 112 ILE HG12 . 11559 1 1356 . 1 1 112 112 ILE CG2 C 13 19.308 0.300 . 1 . . . A 112 ILE CG2 . 11559 1 1357 . 1 1 112 112 ILE HG21 H 1 1.058 0.030 . 1 . . . A 112 ILE HG21 . 11559 1 1358 . 1 1 112 112 ILE HG22 H 1 1.058 0.030 . 1 . . . A 112 ILE HG22 . 11559 1 1359 . 1 1 112 112 ILE HG23 H 1 1.058 0.030 . 1 . . . A 112 ILE HG23 . 11559 1 1360 . 1 1 112 112 ILE CD1 C 13 14.792 0.300 . 1 . . . A 112 ILE CD1 . 11559 1 1361 . 1 1 112 112 ILE HD11 H 1 1.002 0.030 . 1 . . . A 112 ILE HD11 . 11559 1 1362 . 1 1 112 112 ILE HD12 H 1 1.002 0.030 . 1 . . . A 112 ILE HD12 . 11559 1 1363 . 1 1 112 112 ILE HD13 H 1 1.002 0.030 . 1 . . . A 112 ILE HD13 . 11559 1 1364 . 1 1 112 112 ILE C C 13 175.400 0.300 . 1 . . . A 112 ILE C . 11559 1 1365 . 1 1 113 113 ILE N N 15 125.614 0.300 . 1 . . . A 113 ILE N . 11559 1 1366 . 1 1 113 113 ILE H H 1 8.812 0.030 . 1 . . . A 113 ILE H . 11559 1 1367 . 1 1 113 113 ILE CA C 13 61.047 0.300 . 1 . . . A 113 ILE CA . 11559 1 1368 . 1 1 113 113 ILE HA H 1 4.701 0.030 . 1 . . . A 113 ILE HA . 11559 1 1369 . 1 1 113 113 ILE CB C 13 41.810 0.300 . 1 . . . A 113 ILE CB . 11559 1 1370 . 1 1 113 113 ILE HB H 1 1.293 0.030 . 1 . . . A 113 ILE HB . 11559 1 1371 . 1 1 113 113 ILE CG1 C 13 27.675 0.300 . 1 . . . A 113 ILE CG1 . 11559 1 1372 . 1 1 113 113 ILE HG13 H 1 1.360 0.030 . 2 . . . A 113 ILE HG13 . 11559 1 1373 . 1 1 113 113 ILE HG12 H 1 0.537 0.030 . 2 . . . A 113 ILE HG12 . 11559 1 1374 . 1 1 113 113 ILE CG2 C 13 18.120 0.300 . 1 . . . A 113 ILE CG2 . 11559 1 1375 . 1 1 113 113 ILE HG21 H 1 0.739 0.030 . 1 . . . A 113 ILE HG21 . 11559 1 1376 . 1 1 113 113 ILE HG22 H 1 0.739 0.030 . 1 . . . A 113 ILE HG22 . 11559 1 1377 . 1 1 113 113 ILE HG23 H 1 0.739 0.030 . 1 . . . A 113 ILE HG23 . 11559 1 1378 . 1 1 113 113 ILE CD1 C 13 14.900 0.300 . 1 . . . A 113 ILE CD1 . 11559 1 1379 . 1 1 113 113 ILE HD11 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD11 . 11559 1 1380 . 1 1 113 113 ILE HD12 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD12 . 11559 1 1381 . 1 1 113 113 ILE HD13 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD13 . 11559 1 1382 . 1 1 113 113 ILE C C 13 172.715 0.300 . 1 . . . A 113 ILE C . 11559 1 1383 . 1 1 114 114 LEU N N 15 128.804 0.300 . 1 . . . A 114 LEU N . 11559 1 1384 . 1 1 114 114 LEU H H 1 8.818 0.030 . 1 . . . A 114 LEU H . 11559 1 1385 . 1 1 114 114 LEU CA C 13 53.004 0.300 . 1 . . . A 114 LEU CA . 11559 1 1386 . 1 1 114 114 LEU HA H 1 4.836 0.030 . 1 . . . A 114 LEU HA . 11559 1 1387 . 1 1 114 114 LEU CB C 13 45.523 0.300 . 1 . . . A 114 LEU CB . 11559 1 1388 . 1 1 114 114 LEU HB3 H 1 0.788 0.030 . 2 . . . A 114 LEU HB3 . 11559 1 1389 . 1 1 114 114 LEU HB2 H 1 0.003 0.030 . 2 . . . A 114 LEU HB2 . 11559 1 1390 . 1 1 114 114 LEU CG C 13 27.035 0.300 . 1 . . . A 114 LEU CG . 11559 1 1391 . 1 1 114 114 LEU HG H 1 0.852 0.030 . 1 . . . A 114 LEU HG . 11559 1 1392 . 1 1 114 114 LEU CD1 C 13 22.689 0.300 . 2 . . . A 114 LEU CD1 . 11559 1 1393 . 1 1 114 114 LEU HD11 H 1 0.455 0.030 . 2 . . . A 114 LEU HD11 . 11559 1 1394 . 1 1 114 114 LEU HD12 H 1 0.455 0.030 . 2 . . . A 114 LEU HD12 . 11559 1 1395 . 1 1 114 114 LEU HD13 H 1 0.455 0.030 . 2 . . . A 114 LEU HD13 . 11559 1 1396 . 1 1 114 114 LEU CD2 C 13 25.847 0.300 . 2 . . . A 114 LEU CD2 . 11559 1 1397 . 1 1 114 114 LEU HD21 H 1 0.329 0.030 . 2 . . . A 114 LEU HD21 . 11559 1 1398 . 1 1 114 114 LEU HD22 H 1 0.329 0.030 . 2 . . . A 114 LEU HD22 . 11559 1 1399 . 1 1 114 114 LEU HD23 H 1 0.329 0.030 . 2 . . . A 114 LEU HD23 . 11559 1 1400 . 1 1 114 114 LEU C C 13 175.493 0.300 . 1 . . . A 114 LEU C . 11559 1 1401 . 1 1 115 115 ARG N N 15 127.424 0.300 . 1 . . . A 115 ARG N . 11559 1 1402 . 1 1 115 115 ARG H H 1 8.102 0.030 . 1 . . . A 115 ARG H . 11559 1 1403 . 1 1 115 115 ARG CA C 13 56.566 0.300 . 1 . . . A 115 ARG CA . 11559 1 1404 . 1 1 115 115 ARG HA H 1 5.113 0.030 . 1 . . . A 115 ARG HA . 11559 1 1405 . 1 1 115 115 ARG CB C 13 29.988 0.300 . 1 . . . A 115 ARG CB . 11559 1 1406 . 1 1 115 115 ARG HB3 H 1 2.052 0.030 . 2 . . . A 115 ARG HB3 . 11559 1 1407 . 1 1 115 115 ARG HB2 H 1 1.928 0.030 . 2 . . . A 115 ARG HB2 . 11559 1 1408 . 1 1 115 115 ARG CG C 13 29.727 0.300 . 1 . . . A 115 ARG CG . 11559 1 1409 . 1 1 115 115 ARG HG3 H 1 1.617 0.030 . 2 . . . A 115 ARG HG3 . 11559 1 1410 . 1 1 115 115 ARG HG2 H 1 1.142 0.030 . 2 . . . A 115 ARG HG2 . 11559 1 1411 . 1 1 115 115 ARG CD C 13 43.571 0.300 . 1 . . . A 115 ARG CD . 11559 1 1412 . 1 1 115 115 ARG HD3 H 1 2.860 0.030 . 2 . . . A 115 ARG HD3 . 11559 1 1413 . 1 1 115 115 ARG HD2 H 1 2.409 0.030 . 2 . . . A 115 ARG HD2 . 11559 1 1414 . 1 1 115 115 ARG NE N 15 88.198 0.300 . 1 . . . A 115 ARG NE . 11559 1 1415 . 1 1 115 115 ARG HE H 1 7.755 0.030 . 1 . . . A 115 ARG HE . 11559 1 1416 . 1 1 115 115 ARG C C 13 176.260 0.300 . 1 . . . A 115 ARG C . 11559 1 1417 . 1 1 116 116 THR N N 15 121.042 0.300 . 1 . . . A 116 THR N . 11559 1 1418 . 1 1 116 116 THR H H 1 9.083 0.030 . 1 . . . A 116 THR H . 11559 1 1419 . 1 1 116 116 THR CA C 13 62.136 0.300 . 1 . . . A 116 THR CA . 11559 1 1420 . 1 1 116 116 THR HA H 1 4.387 0.030 . 1 . . . A 116 THR HA . 11559 1 1421 . 1 1 116 116 THR CB C 13 69.538 0.300 . 1 . . . A 116 THR CB . 11559 1 1422 . 1 1 116 116 THR HB H 1 4.180 0.030 . 1 . . . A 116 THR HB . 11559 1 1423 . 1 1 116 116 THR CG2 C 13 21.867 0.300 . 1 . . . A 116 THR CG2 . 11559 1 1424 . 1 1 116 116 THR HG21 H 1 1.022 0.030 . 1 . . . A 116 THR HG21 . 11559 1 1425 . 1 1 116 116 THR HG22 H 1 1.022 0.030 . 1 . . . A 116 THR HG22 . 11559 1 1426 . 1 1 116 116 THR HG23 H 1 1.022 0.030 . 1 . . . A 116 THR HG23 . 11559 1 1427 . 1 1 116 116 THR C C 13 175.461 0.300 . 1 . . . A 116 THR C . 11559 1 1428 . 1 1 117 117 GLU N N 15 126.285 0.300 . 1 . . . A 117 GLU N . 11559 1 1429 . 1 1 117 117 GLU H H 1 7.979 0.030 . 1 . . . A 117 GLU H . 11559 1 1430 . 1 1 117 117 GLU CA C 13 58.302 0.300 . 1 . . . A 117 GLU CA . 11559 1 1431 . 1 1 117 117 GLU HA H 1 4.091 0.030 . 1 . . . A 117 GLU HA . 11559 1 1432 . 1 1 117 117 GLU CB C 13 33.546 0.300 . 1 . . . A 117 GLU CB . 11559 1 1433 . 1 1 117 117 GLU HB3 H 1 1.954 0.030 . 2 . . . A 117 GLU HB3 . 11559 1 1434 . 1 1 117 117 GLU HB2 H 1 1.744 0.030 . 2 . . . A 117 GLU HB2 . 11559 1 1435 . 1 1 117 117 GLU CG C 13 36.843 0.300 . 1 . . . A 117 GLU CG . 11559 1 1436 . 1 1 117 117 GLU HG3 H 1 2.353 0.030 . 2 . . . A 117 GLU HG3 . 11559 1 1437 . 1 1 117 117 GLU HG2 H 1 2.154 0.030 . 2 . . . A 117 GLU HG2 . 11559 1 1438 . 1 1 117 117 GLU C C 13 181.315 0.300 . 1 . . . A 117 GLU C . 11559 1 stop_ save_