data_11560 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11560 _Entry.Title ; Solution structure of the peptidyl prolyl cis-trans isomerase domain of C113D mutant 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 . . . 11560 2 Yu Tamari . . . 11560 3 Naoya Tochio . . . 11560 4 Shin-ichi Tate . . . 11560 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' . 11560 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PPIase . 11560 protein/cis-trans-isomerase . 11560 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11560 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 504 11560 '15N chemical shifts' 126 11560 '1H chemical shifts' 803 11560 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 . 11560 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' 11560 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' 11560 BMRB 11559 'Solution structure of the peptidyl prolyl cis-trans isomerase domain of human Pin1 with sulfate ion' 11560 PDB 2RUD 'BMRB Entry Tracking System' 11560 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11560 _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 . . . 11560 1 2 Naoya Tochio . . . 11560 1 3 Jing Wang . . . 11560 1 4 Yu Tamari . . . 11560 1 5 Jun-ichi Uewaki . . . 11560 1 6 Naoko Utsunomiya-Tate . . . 11560 1 7 Kazuhiko Igarashi . . . 11560 1 8 Takuma Shiraki . . . 11560 1 9 Naohiro Kobayashi . . . 11560 1 10 Shin-ichi Tate . . . 11560 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11560 _Assembly.ID 1 _Assembly.Name 'C113D mutant human Pin1 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 'C113D mutant human Pin1 PPIase domain' 1 $C113D_mutant_hPin1_PPIase_domain A . yes native no no . . . 11560 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C113D_mutant_hPin1_PPIase_domain _Entity.Sf_category entity _Entity.Sf_framecode C113D_mutant_hPin1_PPIase_domain _Entity.Entry_ID 11560 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C113D_mutant_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 ASQFSDDSSAKARGDLGAFS 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 13133.786 _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 11559 . wild_type_hPin1_PPIase_domain . . . . . 100.00 117 99.15 99.15 1.72e-77 . . . . 11560 1 2 no PDB 1F8A . "Structural Basis For The Phosphoserine-proline Recognition By Group Iv Ww Domains" . . . . . 96.58 167 99.12 99.12 2.38e-73 . . . . 11560 1 3 no PDB 1NMV . "Solution Structure Of Human Pin1" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 4 no PDB 1NMW . "Solution Structure Of The Ppiase Domain Of Human Pin1" . . . . . 96.58 114 99.12 99.12 5.53e-74 . . . . 11560 1 5 no PDB 1PIN . "Pin1 Peptidyl-prolyl Cis-trans Isomerase From Homo Sapiens" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 6 no PDB 1ZCN . "Human Pin1 Ng Mutant" . . . . . 96.58 161 99.12 99.12 1.97e-73 . . . . 11560 1 7 no PDB 2F21 . "Human Pin1 Fip Mutant" . . . . . 96.58 162 99.12 99.12 2.10e-73 . . . . 11560 1 8 no PDB 2ITK . "Human Pin1 Bound To D-Peptide" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 9 no PDB 2Q5A . "Human Pin1 Bound To L-Peptide" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 10 no PDB 2RUC . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of Human Pin1 With Sulfate Ion" . . . . . 100.00 117 99.15 99.15 1.72e-77 . . . . 11560 1 11 no PDB 2RUD . "Solution Structure Of The Peptidyl Prolyl Cis-trans Isomerase Domain Of C113d Mutant Human Pin1 With Sulfate Ion" . . . . . 100.00 117 100.00 100.00 7.16e-79 . . . . 11560 1 12 no PDB 2XP3 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 13 no PDB 2XP4 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 14 no PDB 2XP5 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 15 no PDB 2XP6 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 98.23 98.23 2.06e-72 . . . . 11560 1 16 no PDB 2XP7 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 17 no PDB 2XP8 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 18 no PDB 2XP9 . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 19 no PDB 2XPA . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 20 no PDB 2XPB . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 21 no PDB 2ZQS . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 1.13e-73 . . . . 11560 1 22 no PDB 2ZQT . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 98.23 98.23 1.91e-72 . . . . 11560 1 23 no PDB 2ZQU . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 1.40e-73 . . . . 11560 1 24 no PDB 2ZQV . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 1.50e-73 . . . . 11560 1 25 no PDB 2ZR4 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 1.74e-73 . . . . 11560 1 26 no PDB 2ZR5 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 98.23 98.23 1.07e-72 . . . . 11560 1 27 no PDB 2ZR6 . "Crystal Structure Of A Mutant Pin1 Peptidyl-Prolyl Cis-Trans Isomerase" . . . . . 96.58 163 99.12 99.12 1.65e-73 . . . . 11560 1 28 no PDB 3KAB . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 29 no PDB 3KAC . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 123 97.35 99.12 8.86e-73 . . . . 11560 1 30 no PDB 3KAD . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 98.23 98.23 2.06e-72 . . . . 11560 1 31 no PDB 3KAF . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 98.23 98.23 2.06e-72 . . . . 11560 1 32 no PDB 3KAG . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 33 no PDB 3KAH . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 34 no PDB 3KAI . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 35 no PDB 3KCE . "Structure-Guided Design Of Alpha-Amino Acid-Derived Pin1 Inhibitors" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 36 no PDB 3NTP . "Human Pin1 Complexed With Reduced Amide Inhibitor" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 37 no PDB 3ODK . "Discovery Of Cell-Active Phenyl-Imidazole Pin1 Inhibitors By Structure-Guided Fragment Evolution" . . . . . 96.58 167 99.12 99.12 2.49e-73 . . . . 11560 1 38 no PDB 3OOB . "Structural And Functional Insights Of Directly Targeting Pin1 By Epigallocatechin-3-Gallate" . . . . . 96.58 163 99.12 99.12 1.65e-73 . . . . 11560 1 39 no PDB 3TC5 . "Selective Targeting Of Disease-Relevant Protein Binding Domains By O- Phosphorylated Natural Product Derivatives" . . . . . 96.58 166 99.12 99.12 2.26e-73 . . . . 11560 1 40 no PDB 3TCZ . "Human Pin1 Bound To Cis Peptidomimetic Inhibitor" . . . . . 96.58 158 99.12 99.12 1.64e-73 . . . . 11560 1 41 no PDB 3TDB . "Human Pin1 Bound To Trans Peptidomimetic Inhibitor" . . . . . 96.58 158 99.12 99.12 1.64e-73 . . . . 11560 1 42 no PDB 3WH0 . "Structure Of Pin1 Complex With 18-crown-6" . . . . . 96.58 163 99.12 99.12 1.65e-73 . . . . 11560 1 43 no PDB 4QIB . "Oxidation-mediated Inhibition Of The Peptidyl-prolyl Isomerase Pin1" . . . . . 96.58 159 99.12 99.12 7.71e-74 . . . . 11560 1 44 no PDB 4TNS . "Structure Of Pin1 Ppiase Domain Bound With All-trans Retinoic Acid" . . . . . 96.58 151 97.35 99.12 2.40e-72 . . . . 11560 1 45 no PDB 4U84 . "Human Pin1 With S-hydroxyl-cysteine 113" . . . . . 96.58 181 99.12 99.12 2.70e-73 . . . . 11560 1 46 no PDB 4U85 . "Human Pin1 With Cysteine Sulfinic Acid 113" . . . . . 96.58 181 99.12 99.12 2.70e-73 . . . . 11560 1 47 no PDB 4U86 . "Human Pin1 With Cysteine Sulfonic Acid 113" . . . . . 96.58 181 99.12 99.12 2.70e-73 . . . . 11560 1 48 no DBJ BAE02434 . "unnamed protein product [Macaca fascicularis]" . . . . . 96.58 163 99.12 99.12 2.17e-73 . . . . 11560 1 49 no DBJ BAF83763 . "unnamed protein product [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 50 no DBJ BAG11415 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [synthetic construct]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 51 no DBJ BAG53486 . "unnamed protein product [Homo sapiens]" . . . . . 66.67 145 97.44 98.72 2.25e-44 . . . . 11560 1 52 no EMBL CAG28582 . "UBL5 [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 53 no GB AAC50492 . "Pin1 [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 54 no GB AAH02899 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 55 no GB AAI12584 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 98.23 98.23 8.74e-73 . . . . 11560 1 56 no GB AAI58868 . "Peptidylprolyl cis/trans isomerase, NIMA-interacting 1 [Rattus norvegicus]" . . . . . 96.58 165 98.23 99.12 7.49e-73 . . . . 11560 1 57 no GB AAV38138 . "protein (peptidyl-prolyl cis/trans isomerase) NIMA-interacting 1 [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 58 no PRF 2209428A . "peptidyl-Pro isomerase" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 59 no REF NP_001029804 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 98.23 98.23 8.74e-73 . . . . 11560 1 60 no REF NP_001100171 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Rattus norvegicus]" . . . . . 96.58 165 98.23 99.12 7.49e-73 . . . . 11560 1 61 no REF NP_001231300 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Sus scrofa]" . . . . . 96.58 163 97.35 98.23 2.21e-72 . . . . 11560 1 62 no REF NP_001270625 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Macaca fascicularis]" . . . . . 96.58 163 99.12 99.12 2.17e-73 . . . . 11560 1 63 no REF NP_006212 . "peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Homo sapiens]" . . . . . 96.58 163 99.12 99.12 2.12e-73 . . . . 11560 1 64 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 99.12 99.12 2.12e-73 . . . . 11560 1 65 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 99.12 99.12 2.17e-73 . . . . 11560 1 66 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 98.23 98.23 8.74e-73 . . . . 11560 1 67 no TPG DAA28013 . "TPA: peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 [Bos taurus]" . . . . . 96.58 163 98.23 98.23 8.74e-73 . . . . 11560 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 . 11560 1 2 2 SER . 11560 1 3 3 HIS . 11560 1 4 4 MET . 11560 1 5 5 GLU . 11560 1 6 6 PRO . 11560 1 7 7 ALA . 11560 1 8 8 ARG . 11560 1 9 9 VAL . 11560 1 10 10 ARG . 11560 1 11 11 CYS . 11560 1 12 12 SER . 11560 1 13 13 HIS . 11560 1 14 14 LEU . 11560 1 15 15 LEU . 11560 1 16 16 VAL . 11560 1 17 17 LYS . 11560 1 18 18 HIS . 11560 1 19 19 SER . 11560 1 20 20 GLN . 11560 1 21 21 SER . 11560 1 22 22 ARG . 11560 1 23 23 ARG . 11560 1 24 24 PRO . 11560 1 25 25 SER . 11560 1 26 26 SER . 11560 1 27 27 TRP . 11560 1 28 28 ARG . 11560 1 29 29 GLN . 11560 1 30 30 GLU . 11560 1 31 31 LYS . 11560 1 32 32 ILE . 11560 1 33 33 THR . 11560 1 34 34 ARG . 11560 1 35 35 THR . 11560 1 36 36 LYS . 11560 1 37 37 GLU . 11560 1 38 38 GLU . 11560 1 39 39 ALA . 11560 1 40 40 LEU . 11560 1 41 41 GLU . 11560 1 42 42 LEU . 11560 1 43 43 ILE . 11560 1 44 44 ASN . 11560 1 45 45 GLY . 11560 1 46 46 TYR . 11560 1 47 47 ILE . 11560 1 48 48 GLN . 11560 1 49 49 LYS . 11560 1 50 50 ILE . 11560 1 51 51 LYS . 11560 1 52 52 SER . 11560 1 53 53 GLY . 11560 1 54 54 GLU . 11560 1 55 55 GLU . 11560 1 56 56 ASP . 11560 1 57 57 PHE . 11560 1 58 58 GLU . 11560 1 59 59 SER . 11560 1 60 60 LEU . 11560 1 61 61 ALA . 11560 1 62 62 SER . 11560 1 63 63 GLN . 11560 1 64 64 PHE . 11560 1 65 65 SER . 11560 1 66 66 ASP . 11560 1 67 67 ASP . 11560 1 68 68 SER . 11560 1 69 69 SER . 11560 1 70 70 ALA . 11560 1 71 71 LYS . 11560 1 72 72 ALA . 11560 1 73 73 ARG . 11560 1 74 74 GLY . 11560 1 75 75 ASP . 11560 1 76 76 LEU . 11560 1 77 77 GLY . 11560 1 78 78 ALA . 11560 1 79 79 PHE . 11560 1 80 80 SER . 11560 1 81 81 ARG . 11560 1 82 82 GLY . 11560 1 83 83 GLN . 11560 1 84 84 MET . 11560 1 85 85 GLN . 11560 1 86 86 LYS . 11560 1 87 87 PRO . 11560 1 88 88 PHE . 11560 1 89 89 GLU . 11560 1 90 90 ASP . 11560 1 91 91 ALA . 11560 1 92 92 SER . 11560 1 93 93 PHE . 11560 1 94 94 ALA . 11560 1 95 95 LEU . 11560 1 96 96 ARG . 11560 1 97 97 THR . 11560 1 98 98 GLY . 11560 1 99 99 GLU . 11560 1 100 100 MET . 11560 1 101 101 SER . 11560 1 102 102 GLY . 11560 1 103 103 PRO . 11560 1 104 104 VAL . 11560 1 105 105 PHE . 11560 1 106 106 THR . 11560 1 107 107 ASP . 11560 1 108 108 SER . 11560 1 109 109 GLY . 11560 1 110 110 ILE . 11560 1 111 111 HIS . 11560 1 112 112 ILE . 11560 1 113 113 ILE . 11560 1 114 114 LEU . 11560 1 115 115 ARG . 11560 1 116 116 THR . 11560 1 117 117 GLU . 11560 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 11560 1 . SER 2 2 11560 1 . HIS 3 3 11560 1 . MET 4 4 11560 1 . GLU 5 5 11560 1 . PRO 6 6 11560 1 . ALA 7 7 11560 1 . ARG 8 8 11560 1 . VAL 9 9 11560 1 . ARG 10 10 11560 1 . CYS 11 11 11560 1 . SER 12 12 11560 1 . HIS 13 13 11560 1 . LEU 14 14 11560 1 . LEU 15 15 11560 1 . VAL 16 16 11560 1 . LYS 17 17 11560 1 . HIS 18 18 11560 1 . SER 19 19 11560 1 . GLN 20 20 11560 1 . SER 21 21 11560 1 . ARG 22 22 11560 1 . ARG 23 23 11560 1 . PRO 24 24 11560 1 . SER 25 25 11560 1 . SER 26 26 11560 1 . TRP 27 27 11560 1 . ARG 28 28 11560 1 . GLN 29 29 11560 1 . GLU 30 30 11560 1 . LYS 31 31 11560 1 . ILE 32 32 11560 1 . THR 33 33 11560 1 . ARG 34 34 11560 1 . THR 35 35 11560 1 . LYS 36 36 11560 1 . GLU 37 37 11560 1 . GLU 38 38 11560 1 . ALA 39 39 11560 1 . LEU 40 40 11560 1 . GLU 41 41 11560 1 . LEU 42 42 11560 1 . ILE 43 43 11560 1 . ASN 44 44 11560 1 . GLY 45 45 11560 1 . TYR 46 46 11560 1 . ILE 47 47 11560 1 . GLN 48 48 11560 1 . LYS 49 49 11560 1 . ILE 50 50 11560 1 . LYS 51 51 11560 1 . SER 52 52 11560 1 . GLY 53 53 11560 1 . GLU 54 54 11560 1 . GLU 55 55 11560 1 . ASP 56 56 11560 1 . PHE 57 57 11560 1 . GLU 58 58 11560 1 . SER 59 59 11560 1 . LEU 60 60 11560 1 . ALA 61 61 11560 1 . SER 62 62 11560 1 . GLN 63 63 11560 1 . PHE 64 64 11560 1 . SER 65 65 11560 1 . ASP 66 66 11560 1 . ASP 67 67 11560 1 . SER 68 68 11560 1 . SER 69 69 11560 1 . ALA 70 70 11560 1 . LYS 71 71 11560 1 . ALA 72 72 11560 1 . ARG 73 73 11560 1 . GLY 74 74 11560 1 . ASP 75 75 11560 1 . LEU 76 76 11560 1 . GLY 77 77 11560 1 . ALA 78 78 11560 1 . PHE 79 79 11560 1 . SER 80 80 11560 1 . ARG 81 81 11560 1 . GLY 82 82 11560 1 . GLN 83 83 11560 1 . MET 84 84 11560 1 . GLN 85 85 11560 1 . LYS 86 86 11560 1 . PRO 87 87 11560 1 . PHE 88 88 11560 1 . GLU 89 89 11560 1 . ASP 90 90 11560 1 . ALA 91 91 11560 1 . SER 92 92 11560 1 . PHE 93 93 11560 1 . ALA 94 94 11560 1 . LEU 95 95 11560 1 . ARG 96 96 11560 1 . THR 97 97 11560 1 . GLY 98 98 11560 1 . GLU 99 99 11560 1 . MET 100 100 11560 1 . SER 101 101 11560 1 . GLY 102 102 11560 1 . PRO 103 103 11560 1 . VAL 104 104 11560 1 . PHE 105 105 11560 1 . THR 106 106 11560 1 . ASP 107 107 11560 1 . SER 108 108 11560 1 . GLY 109 109 11560 1 . ILE 110 110 11560 1 . HIS 111 111 11560 1 . ILE 112 112 11560 1 . ILE 113 113 11560 1 . LEU 114 114 11560 1 . ARG 115 115 11560 1 . THR 116 116 11560 1 . GLU 117 117 11560 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 11560 _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 $C113D_mutant_hPin1_PPIase_domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11560 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 11560 _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 $C113D_mutant_hPin1_PPIase_domain . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . pET28a . . . . . . 11560 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11560 _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 'C113D mutant hPin1 PPIase domain' '[U-13C; U-15N]' . . 1 $C113D_mutant_hPin1_PPIase_domain . protein 0.8 . . mM . . . . 11560 1 2 'sodium sulfate' 'natural abundance' . . . . . salt 100 . . mM . . . . 11560 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 50 . . mM . . . . 11560 1 4 EDTA 'natural abundance' . . . . . . 5 . . mM . . . . 11560 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 11560 1 6 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 11560 1 7 H2O 'natural abundance' . . . . . solvent 94.12 . . % . . . . 11560 1 8 D2O 'natural abundance' . . . . . solvent 5.88 . . % . . . . 11560 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 11560 _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 11560 1 pH 6.6 . pH 11560 1 pressure 1 . atm 11560 1 temperature 299 . K 11560 1 stop_ save_ ############################ # Computer software used # ############################ save_Magro _Software.Sf_category software _Software.Sf_framecode Magro _Software.Entry_ID 11560 _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 . . 11560 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11560 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11560 _Software.ID 2 _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' . . 11560 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11560 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 11560 _Software.ID 3 _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' . . 11560 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11560 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11560 _Software.ID 4 _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' . . 11560 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11560 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11560 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11560 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11560 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11560 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11560 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11560 6 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11560 _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' . . 11560 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11560 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 11560 _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 11560 _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 . . . 11560 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 11560 _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 . . . . . . . . . . . . . . . . 11560 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 4 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 9 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 12 '3D HCCH-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 13 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 1 14 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11560 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 11560 _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 . . . . . . . . . 11560 1 H 1 water protons . . . . ppm 4.844 internal direct 1.0 . . . . . . . . . 11560 1 N 15 water protons . . . . ppm 4.844 internal indirect 0.101329118 . . . . . . . . . 11560 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 11560 _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 11560 1 2 '2D 1H-13C HSQC' 1 $sample_1 isotropic 11560 1 3 '3D HNCO' 1 $sample_1 isotropic 11560 1 4 '3D HN(CA)CO' 1 $sample_1 isotropic 11560 1 5 '3D HNCA' 1 $sample_1 isotropic 11560 1 6 '3D HN(CO)CA' 1 $sample_1 isotropic 11560 1 7 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11560 1 8 '3D HNCACB' 1 $sample_1 isotropic 11560 1 10 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11560 1 11 '3D 1H-13C NOESY' 1 $sample_1 isotropic 11560 1 12 '3D HCCH-COSY' 1 $sample_1 isotropic 11560 1 13 '3D HCCH-TOCSY' 1 $sample_1 isotropic 11560 1 14 '3D HBHA(CO)NH' 1 $sample_1 isotropic 11560 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 4.671 0.030 . 1 . . . A 3 HIS HA . 11560 1 2 . 1 1 3 3 HIS CB C 13 30.037 0.300 . 1 . . . A 3 HIS CB . 11560 1 3 . 1 1 3 3 HIS HB3 H 1 3.138 0.030 . 2 . . . A 3 HIS HB3 . 11560 1 4 . 1 1 3 3 HIS HB2 H 1 3.197 0.030 . 2 . . . A 3 HIS HB2 . 11560 1 5 . 1 1 3 3 HIS CD2 C 13 119.993 0.300 . 1 . . . A 3 HIS CD2 . 11560 1 6 . 1 1 3 3 HIS HD2 H 1 7.131 0.030 . 1 . . . A 3 HIS HD2 . 11560 1 7 . 1 1 3 3 HIS CE1 C 13 137.723 0.300 . 1 . . . A 3 HIS CE1 . 11560 1 8 . 1 1 3 3 HIS HE1 H 1 8.154 0.030 . 1 . . . A 3 HIS HE1 . 11560 1 9 . 1 1 4 4 MET N N 15 122.496 0.300 . 1 . . . A 4 MET N . 11560 1 10 . 1 1 4 4 MET H H 1 8.366 0.030 . 1 . . . A 4 MET H . 11560 1 11 . 1 1 4 4 MET CA C 13 55.113 0.300 . 1 . . . A 4 MET CA . 11560 1 12 . 1 1 4 4 MET HA H 1 4.470 0.030 . 1 . . . A 4 MET HA . 11560 1 13 . 1 1 4 4 MET CB C 13 33.045 0.300 . 1 . . . A 4 MET CB . 11560 1 14 . 1 1 4 4 MET HB3 H 1 2.041 0.030 . 2 . . . A 4 MET HB3 . 11560 1 15 . 1 1 4 4 MET HB2 H 1 1.942 0.030 . 2 . . . A 4 MET HB2 . 11560 1 16 . 1 1 4 4 MET CG C 13 31.868 0.300 . 1 . . . A 4 MET CG . 11560 1 17 . 1 1 4 4 MET HG3 H 1 2.532 0.030 . 2 . . . A 4 MET HG3 . 11560 1 18 . 1 1 4 4 MET HG2 H 1 2.468 0.030 . 2 . . . A 4 MET HG2 . 11560 1 19 . 1 1 4 4 MET CE C 13 16.946 0.300 . 1 . . . A 4 MET CE . 11560 1 20 . 1 1 4 4 MET HE1 H 1 2.099 0.030 . 1 . . . A 4 MET HE1 . 11560 1 21 . 1 1 4 4 MET HE2 H 1 2.099 0.030 . 1 . . . A 4 MET HE2 . 11560 1 22 . 1 1 4 4 MET HE3 H 1 2.099 0.030 . 1 . . . A 4 MET HE3 . 11560 1 23 . 1 1 4 4 MET C C 13 175.517 0.300 . 1 . . . A 4 MET C . 11560 1 24 . 1 1 5 5 GLU N N 15 124.410 0.300 . 1 . . . A 5 GLU N . 11560 1 25 . 1 1 5 5 GLU H H 1 8.411 0.030 . 1 . . . A 5 GLU H . 11560 1 26 . 1 1 5 5 GLU CA C 13 54.399 0.300 . 1 . . . A 5 GLU CA . 11560 1 27 . 1 1 5 5 GLU HA H 1 4.656 0.030 . 1 . . . A 5 GLU HA . 11560 1 28 . 1 1 5 5 GLU CB C 13 30.365 0.300 . 1 . . . A 5 GLU CB . 11560 1 29 . 1 1 5 5 GLU HB3 H 1 2.048 0.030 . 1 . . . A 5 GLU HB3 . 11560 1 30 . 1 1 5 5 GLU HB2 H 1 2.048 0.030 . 1 . . . A 5 GLU HB2 . 11560 1 31 . 1 1 5 5 GLU CG C 13 35.973 0.300 . 1 . . . A 5 GLU CG . 11560 1 32 . 1 1 5 5 GLU HG3 H 1 2.399 0.030 . 1 . . . A 5 GLU HG3 . 11560 1 33 . 1 1 5 5 GLU HG2 H 1 2.399 0.030 . 1 . . . A 5 GLU HG2 . 11560 1 34 . 1 1 5 5 GLU C C 13 174.092 0.300 . 1 . . . A 5 GLU C . 11560 1 35 . 1 1 6 6 PRO CA C 13 62.586 0.300 . 1 . . . A 6 PRO CA . 11560 1 36 . 1 1 6 6 PRO HA H 1 4.544 0.030 . 1 . . . A 6 PRO HA . 11560 1 37 . 1 1 6 6 PRO CB C 13 32.324 0.300 . 1 . . . A 6 PRO CB . 11560 1 38 . 1 1 6 6 PRO HB2 H 1 2.324 0.030 . 2 . . . A 6 PRO HB2 . 11560 1 39 . 1 1 6 6 PRO HB3 H 1 2.026 0.030 . 2 . . . A 6 PRO HB3 . 11560 1 40 . 1 1 6 6 PRO CG C 13 27.544 0.300 . 1 . . . A 6 PRO CG . 11560 1 41 . 1 1 6 6 PRO HG3 H 1 1.970 0.030 . 1 . . . A 6 PRO HG3 . 11560 1 42 . 1 1 6 6 PRO HG2 H 1 1.970 0.030 . 1 . . . A 6 PRO HG2 . 11560 1 43 . 1 1 6 6 PRO CD C 13 50.685 0.300 . 1 . . . A 6 PRO CD . 11560 1 44 . 1 1 6 6 PRO HD3 H 1 3.857 0.030 . 1 . . . A 6 PRO HD3 . 11560 1 45 . 1 1 6 6 PRO HD2 H 1 3.857 0.030 . 1 . . . A 6 PRO HD2 . 11560 1 46 . 1 1 6 6 PRO C C 13 176.210 0.300 . 1 . . . A 6 PRO C . 11560 1 47 . 1 1 7 7 ALA N N 15 122.780 0.300 . 1 . . . A 7 ALA N . 11560 1 48 . 1 1 7 7 ALA H H 1 8.603 0.030 . 1 . . . A 7 ALA H . 11560 1 49 . 1 1 7 7 ALA CA C 13 53.776 0.300 . 1 . . . A 7 ALA CA . 11560 1 50 . 1 1 7 7 ALA HA H 1 4.255 0.030 . 1 . . . A 7 ALA HA . 11560 1 51 . 1 1 7 7 ALA CB C 13 19.287 0.300 . 1 . . . A 7 ALA CB . 11560 1 52 . 1 1 7 7 ALA HB1 H 1 1.493 0.030 . 1 . . . A 7 ALA HB1 . 11560 1 53 . 1 1 7 7 ALA HB2 H 1 1.493 0.030 . 1 . . . A 7 ALA HB2 . 11560 1 54 . 1 1 7 7 ALA HB3 H 1 1.493 0.030 . 1 . . . A 7 ALA HB3 . 11560 1 55 . 1 1 7 7 ALA C C 13 178.125 0.300 . 1 . . . A 7 ALA C . 11560 1 56 . 1 1 8 8 ARG N N 15 115.596 0.300 . 1 . . . A 8 ARG N . 11560 1 57 . 1 1 8 8 ARG H H 1 7.737 0.030 . 1 . . . A 8 ARG H . 11560 1 58 . 1 1 8 8 ARG CA C 13 54.541 0.300 . 1 . . . A 8 ARG CA . 11560 1 59 . 1 1 8 8 ARG HA H 1 5.015 0.030 . 1 . . . A 8 ARG HA . 11560 1 60 . 1 1 8 8 ARG CB C 13 34.183 0.300 . 1 . . . A 8 ARG CB . 11560 1 61 . 1 1 8 8 ARG HB3 H 1 1.521 0.030 . 1 . . . A 8 ARG HB3 . 11560 1 62 . 1 1 8 8 ARG HB2 H 1 1.521 0.030 . 1 . . . A 8 ARG HB2 . 11560 1 63 . 1 1 8 8 ARG CG C 13 26.670 0.300 . 1 . . . A 8 ARG CG . 11560 1 64 . 1 1 8 8 ARG HG3 H 1 1.425 0.030 . 1 . . . A 8 ARG HG3 . 11560 1 65 . 1 1 8 8 ARG HG2 H 1 1.425 0.030 . 1 . . . A 8 ARG HG2 . 11560 1 66 . 1 1 8 8 ARG CD C 13 43.803 0.300 . 1 . . . A 8 ARG CD . 11560 1 67 . 1 1 8 8 ARG HD3 H 1 3.001 0.030 . 1 . . . A 8 ARG HD3 . 11560 1 68 . 1 1 8 8 ARG HD2 H 1 3.001 0.030 . 1 . . . A 8 ARG HD2 . 11560 1 69 . 1 1 8 8 ARG NE N 15 84.223 0.300 . 1 . . . A 8 ARG NE . 11560 1 70 . 1 1 8 8 ARG HE H 1 7.179 0.030 . 1 . . . A 8 ARG HE . 11560 1 71 . 1 1 8 8 ARG C C 13 174.529 0.300 . 1 . . . A 8 ARG C . 11560 1 72 . 1 1 9 9 VAL N N 15 113.945 0.300 . 1 . . . A 9 VAL N . 11560 1 73 . 1 1 9 9 VAL H H 1 7.880 0.030 . 1 . . . A 9 VAL H . 11560 1 74 . 1 1 9 9 VAL CA C 13 58.871 0.300 . 1 . . . A 9 VAL CA . 11560 1 75 . 1 1 9 9 VAL HA H 1 4.333 0.030 . 1 . . . A 9 VAL HA . 11560 1 76 . 1 1 9 9 VAL CB C 13 35.202 0.300 . 1 . . . A 9 VAL CB . 11560 1 77 . 1 1 9 9 VAL HB H 1 1.375 0.030 . 1 . . . A 9 VAL HB . 11560 1 78 . 1 1 9 9 VAL CG1 C 13 21.202 0.300 . 2 . . . A 9 VAL CG1 . 11560 1 79 . 1 1 9 9 VAL HG11 H 1 0.118 0.030 . 2 . . . A 9 VAL HG11 . 11560 1 80 . 1 1 9 9 VAL HG12 H 1 0.118 0.030 . 2 . . . A 9 VAL HG12 . 11560 1 81 . 1 1 9 9 VAL HG13 H 1 0.118 0.030 . 2 . . . A 9 VAL HG13 . 11560 1 82 . 1 1 9 9 VAL CG2 C 13 17.948 0.300 . 2 . . . A 9 VAL CG2 . 11560 1 83 . 1 1 9 9 VAL HG21 H 1 -0.603 0.030 . 2 . . . A 9 VAL HG21 . 11560 1 84 . 1 1 9 9 VAL HG22 H 1 -0.603 0.030 . 2 . . . A 9 VAL HG22 . 11560 1 85 . 1 1 9 9 VAL HG23 H 1 -0.603 0.030 . 2 . . . A 9 VAL HG23 . 11560 1 86 . 1 1 9 9 VAL C C 13 172.169 0.300 . 1 . . . A 9 VAL C . 11560 1 87 . 1 1 10 10 ARG N N 15 120.856 0.300 . 1 . . . A 10 ARG N . 11560 1 88 . 1 1 10 10 ARG H H 1 8.225 0.030 . 1 . . . A 10 ARG H . 11560 1 89 . 1 1 10 10 ARG CA C 13 55.192 0.300 . 1 . . . A 10 ARG CA . 11560 1 90 . 1 1 10 10 ARG HA H 1 4.857 0.030 . 1 . . . A 10 ARG HA . 11560 1 91 . 1 1 10 10 ARG CB C 13 34.368 0.300 . 1 . . . A 10 ARG CB . 11560 1 92 . 1 1 10 10 ARG HB3 H 1 1.730 0.030 . 2 . . . A 10 ARG HB3 . 11560 1 93 . 1 1 10 10 ARG HB2 H 1 1.293 0.030 . 2 . . . A 10 ARG HB2 . 11560 1 94 . 1 1 10 10 ARG CG C 13 26.790 0.300 . 1 . . . A 10 ARG CG . 11560 1 95 . 1 1 10 10 ARG HG3 H 1 1.209 0.030 . 2 . . . A 10 ARG HG3 . 11560 1 96 . 1 1 10 10 ARG HG2 H 1 1.416 0.030 . 2 . . . A 10 ARG HG2 . 11560 1 97 . 1 1 10 10 ARG CD C 13 44.128 0.300 . 1 . . . A 10 ARG CD . 11560 1 98 . 1 1 10 10 ARG HD3 H 1 2.945 0.030 . 2 . . . A 10 ARG HD3 . 11560 1 99 . 1 1 10 10 ARG HD2 H 1 2.913 0.030 . 2 . . . A 10 ARG HD2 . 11560 1 100 . 1 1 10 10 ARG NE N 15 83.944 0.300 . 1 . . . A 10 ARG NE . 11560 1 101 . 1 1 10 10 ARG HE H 1 7.575 0.030 . 1 . . . A 10 ARG HE . 11560 1 102 . 1 1 10 10 ARG C C 13 175.891 0.300 . 1 . . . A 10 ARG C . 11560 1 103 . 1 1 11 11 CYS N N 15 117.521 0.300 . 1 . . . A 11 CYS N . 11560 1 104 . 1 1 11 11 CYS H H 1 7.180 0.030 . 1 . . . A 11 CYS H . 11560 1 105 . 1 1 11 11 CYS CA C 13 55.916 0.300 . 1 . . . A 11 CYS CA . 11560 1 106 . 1 1 11 11 CYS HA H 1 5.767 0.030 . 1 . . . A 11 CYS HA . 11560 1 107 . 1 1 11 11 CYS CB C 13 33.655 0.300 . 1 . . . A 11 CYS CB . 11560 1 108 . 1 1 11 11 CYS HB3 H 1 3.123 0.030 . 2 . . . A 11 CYS HB3 . 11560 1 109 . 1 1 11 11 CYS HB2 H 1 2.878 0.030 . 2 . . . A 11 CYS HB2 . 11560 1 110 . 1 1 11 11 CYS C C 13 173.228 0.300 . 1 . . . A 11 CYS C . 11560 1 111 . 1 1 12 12 SER N N 15 116.451 0.300 . 1 . . . A 12 SER N . 11560 1 112 . 1 1 12 12 SER H H 1 9.376 0.030 . 1 . . . A 12 SER H . 11560 1 113 . 1 1 12 12 SER CA C 13 56.269 0.300 . 1 . . . A 12 SER CA . 11560 1 114 . 1 1 12 12 SER HA H 1 5.901 0.030 . 1 . . . A 12 SER HA . 11560 1 115 . 1 1 12 12 SER CB C 13 66.030 0.300 . 1 . . . A 12 SER CB . 11560 1 116 . 1 1 12 12 SER HB3 H 1 3.965 0.030 . 2 . . . A 12 SER HB3 . 11560 1 117 . 1 1 12 12 SER HB2 H 1 3.468 0.030 . 2 . . . A 12 SER HB2 . 11560 1 118 . 1 1 12 12 SER C C 13 173.221 0.300 . 1 . . . A 12 SER C . 11560 1 119 . 1 1 13 13 HIS N N 15 119.618 0.300 . 1 . . . A 13 HIS N . 11560 1 120 . 1 1 13 13 HIS H H 1 9.771 0.030 . 1 . . . A 13 HIS H . 11560 1 121 . 1 1 13 13 HIS CA C 13 54.403 0.300 . 1 . . . A 13 HIS CA . 11560 1 122 . 1 1 13 13 HIS HA H 1 6.299 0.030 . 1 . . . A 13 HIS HA . 11560 1 123 . 1 1 13 13 HIS CB C 13 37.058 0.300 . 1 . . . A 13 HIS CB . 11560 1 124 . 1 1 13 13 HIS HB3 H 1 3.611 0.030 . 2 . . . A 13 HIS HB3 . 11560 1 125 . 1 1 13 13 HIS HB2 H 1 3.366 0.030 . 2 . . . A 13 HIS HB2 . 11560 1 126 . 1 1 13 13 HIS CD2 C 13 116.928 0.300 . 1 . . . A 13 HIS CD2 . 11560 1 127 . 1 1 13 13 HIS HD2 H 1 7.261 0.030 . 1 . . . A 13 HIS HD2 . 11560 1 128 . 1 1 13 13 HIS CE1 C 13 136.594 0.300 . 1 . . . A 13 HIS CE1 . 11560 1 129 . 1 1 13 13 HIS HE1 H 1 7.668 0.030 . 1 . . . A 13 HIS HE1 . 11560 1 130 . 1 1 13 13 HIS C C 13 171.850 0.300 . 1 . . . A 13 HIS C . 11560 1 131 . 1 1 14 14 LEU N N 15 125.293 0.300 . 1 . . . A 14 LEU N . 11560 1 132 . 1 1 14 14 LEU H H 1 8.930 0.030 . 1 . . . A 14 LEU H . 11560 1 133 . 1 1 14 14 LEU CA C 13 55.909 0.300 . 1 . . . A 14 LEU CA . 11560 1 134 . 1 1 14 14 LEU HA H 1 3.969 0.030 . 1 . . . A 14 LEU HA . 11560 1 135 . 1 1 14 14 LEU CB C 13 45.453 0.300 . 1 . . . A 14 LEU CB . 11560 1 136 . 1 1 14 14 LEU HB3 H 1 1.532 0.030 . 2 . . . A 14 LEU HB3 . 11560 1 137 . 1 1 14 14 LEU HB2 H 1 1.058 0.030 . 2 . . . A 14 LEU HB2 . 11560 1 138 . 1 1 14 14 LEU CG C 13 30.580 0.300 . 1 . . . A 14 LEU CG . 11560 1 139 . 1 1 14 14 LEU HG H 1 1.226 0.030 . 1 . . . A 14 LEU HG . 11560 1 140 . 1 1 14 14 LEU CD1 C 13 26.589 0.300 . 2 . . . A 14 LEU CD1 . 11560 1 141 . 1 1 14 14 LEU HD11 H 1 0.163 0.030 . 2 . . . A 14 LEU HD11 . 11560 1 142 . 1 1 14 14 LEU HD12 H 1 0.163 0.030 . 2 . . . A 14 LEU HD12 . 11560 1 143 . 1 1 14 14 LEU HD13 H 1 0.163 0.030 . 2 . . . A 14 LEU HD13 . 11560 1 144 . 1 1 14 14 LEU CD2 C 13 24.312 0.300 . 2 . . . A 14 LEU CD2 . 11560 1 145 . 1 1 14 14 LEU HD21 H 1 0.593 0.030 . 2 . . . A 14 LEU HD21 . 11560 1 146 . 1 1 14 14 LEU HD22 H 1 0.593 0.030 . 2 . . . A 14 LEU HD22 . 11560 1 147 . 1 1 14 14 LEU HD23 H 1 0.593 0.030 . 2 . . . A 14 LEU HD23 . 11560 1 148 . 1 1 14 14 LEU C C 13 173.548 0.300 . 1 . . . A 14 LEU C . 11560 1 149 . 1 1 15 15 LEU N N 15 127.076 0.300 . 1 . . . A 15 LEU N . 11560 1 150 . 1 1 15 15 LEU H H 1 8.094 0.030 . 1 . . . A 15 LEU H . 11560 1 151 . 1 1 15 15 LEU CA C 13 52.604 0.300 . 1 . . . A 15 LEU CA . 11560 1 152 . 1 1 15 15 LEU HA H 1 4.725 0.030 . 1 . . . A 15 LEU HA . 11560 1 153 . 1 1 15 15 LEU CB C 13 45.431 0.300 . 1 . . . A 15 LEU CB . 11560 1 154 . 1 1 15 15 LEU HB3 H 1 1.430 0.030 . 2 . . . A 15 LEU HB3 . 11560 1 155 . 1 1 15 15 LEU HB2 H 1 0.791 0.030 . 2 . . . A 15 LEU HB2 . 11560 1 156 . 1 1 15 15 LEU CG C 13 27.371 0.300 . 1 . . . A 15 LEU CG . 11560 1 157 . 1 1 15 15 LEU HG H 1 0.995 0.030 . 1 . . . A 15 LEU HG . 11560 1 158 . 1 1 15 15 LEU CD1 C 13 19.975 0.300 . 2 . . . A 15 LEU CD1 . 11560 1 159 . 1 1 15 15 LEU HD11 H 1 -0.285 0.030 . 2 . . . A 15 LEU HD11 . 11560 1 160 . 1 1 15 15 LEU HD12 H 1 -0.285 0.030 . 2 . . . A 15 LEU HD12 . 11560 1 161 . 1 1 15 15 LEU HD13 H 1 -0.285 0.030 . 2 . . . A 15 LEU HD13 . 11560 1 162 . 1 1 15 15 LEU CD2 C 13 27.364 0.300 . 2 . . . A 15 LEU CD2 . 11560 1 163 . 1 1 15 15 LEU HD21 H 1 0.710 0.030 . 2 . . . A 15 LEU HD21 . 11560 1 164 . 1 1 15 15 LEU HD22 H 1 0.710 0.030 . 2 . . . A 15 LEU HD22 . 11560 1 165 . 1 1 15 15 LEU HD23 H 1 0.710 0.030 . 2 . . . A 15 LEU HD23 . 11560 1 166 . 1 1 15 15 LEU C C 13 173.921 0.300 . 1 . . . A 15 LEU C . 11560 1 167 . 1 1 16 16 VAL N N 15 128.446 0.300 . 1 . . . A 16 VAL N . 11560 1 168 . 1 1 16 16 VAL H H 1 9.578 0.030 . 1 . . . A 16 VAL H . 11560 1 169 . 1 1 16 16 VAL CA C 13 61.846 0.300 . 1 . . . A 16 VAL CA . 11560 1 170 . 1 1 16 16 VAL HA H 1 4.663 0.030 . 1 . . . A 16 VAL HA . 11560 1 171 . 1 1 16 16 VAL CB C 13 33.217 0.300 . 1 . . . A 16 VAL CB . 11560 1 172 . 1 1 16 16 VAL HB H 1 1.851 0.030 . 1 . . . A 16 VAL HB . 11560 1 173 . 1 1 16 16 VAL CG1 C 13 22.572 0.300 . 2 . . . A 16 VAL CG1 . 11560 1 174 . 1 1 16 16 VAL HG11 H 1 1.195 0.030 . 2 . . . A 16 VAL HG11 . 11560 1 175 . 1 1 16 16 VAL HG12 H 1 1.195 0.030 . 2 . . . A 16 VAL HG12 . 11560 1 176 . 1 1 16 16 VAL HG13 H 1 1.195 0.030 . 2 . . . A 16 VAL HG13 . 11560 1 177 . 1 1 16 16 VAL CG2 C 13 21.695 0.300 . 2 . . . A 16 VAL CG2 . 11560 1 178 . 1 1 16 16 VAL HG21 H 1 0.978 0.030 . 2 . . . A 16 VAL HG21 . 11560 1 179 . 1 1 16 16 VAL HG22 H 1 0.978 0.030 . 2 . . . A 16 VAL HG22 . 11560 1 180 . 1 1 16 16 VAL HG23 H 1 0.978 0.030 . 2 . . . A 16 VAL HG23 . 11560 1 181 . 1 1 16 16 VAL C C 13 176.334 0.300 . 1 . . . A 16 VAL C . 11560 1 182 . 1 1 17 17 LYS N N 15 125.607 0.300 . 1 . . . A 17 LYS N . 11560 1 183 . 1 1 17 17 LYS H H 1 9.155 0.030 . 1 . . . A 17 LYS H . 11560 1 184 . 1 1 17 17 LYS CA C 13 56.907 0.300 . 1 . . . A 17 LYS CA . 11560 1 185 . 1 1 17 17 LYS HA H 1 4.175 0.030 . 1 . . . A 17 LYS HA . 11560 1 186 . 1 1 17 17 LYS CB C 13 36.683 0.300 . 1 . . . A 17 LYS CB . 11560 1 187 . 1 1 17 17 LYS HB3 H 1 1.667 0.030 . 1 . . . A 17 LYS HB3 . 11560 1 188 . 1 1 17 17 LYS HB2 H 1 1.667 0.030 . 1 . . . A 17 LYS HB2 . 11560 1 189 . 1 1 17 17 LYS CG C 13 27.572 0.300 . 1 . . . A 17 LYS CG . 11560 1 190 . 1 1 17 17 LYS HG3 H 1 1.345 0.030 . 1 . . . A 17 LYS HG3 . 11560 1 191 . 1 1 17 17 LYS HG2 H 1 1.345 0.030 . 1 . . . A 17 LYS HG2 . 11560 1 192 . 1 1 17 17 LYS CD C 13 31.313 0.300 . 1 . . . A 17 LYS CD . 11560 1 193 . 1 1 17 17 LYS HD3 H 1 1.950 0.030 . 2 . . . A 17 LYS HD3 . 11560 1 194 . 1 1 17 17 LYS HD2 H 1 1.545 0.030 . 2 . . . A 17 LYS HD2 . 11560 1 195 . 1 1 17 17 LYS CE C 13 43.280 0.300 . 1 . . . A 17 LYS CE . 11560 1 196 . 1 1 17 17 LYS HE3 H 1 3.051 0.030 . 2 . . . A 17 LYS HE3 . 11560 1 197 . 1 1 17 17 LYS HE2 H 1 3.153 0.030 . 2 . . . A 17 LYS HE2 . 11560 1 198 . 1 1 17 17 LYS C C 13 174.186 0.300 . 1 . . . A 17 LYS C . 11560 1 199 . 1 1 18 18 HIS N N 15 114.145 0.300 . 1 . . . A 18 HIS N . 11560 1 200 . 1 1 18 18 HIS H H 1 8.322 0.030 . 1 . . . A 18 HIS H . 11560 1 201 . 1 1 18 18 HIS CA C 13 54.822 0.300 . 1 . . . A 18 HIS CA . 11560 1 202 . 1 1 18 18 HIS HA H 1 4.700 0.030 . 1 . . . A 18 HIS HA . 11560 1 203 . 1 1 18 18 HIS CB C 13 33.762 0.300 . 1 . . . A 18 HIS CB . 11560 1 204 . 1 1 18 18 HIS HB3 H 1 3.150 0.030 . 2 . . . A 18 HIS HB3 . 11560 1 205 . 1 1 18 18 HIS HB2 H 1 2.736 0.030 . 2 . . . A 18 HIS HB2 . 11560 1 206 . 1 1 18 18 HIS CD2 C 13 116.233 0.300 . 1 . . . A 18 HIS CD2 . 11560 1 207 . 1 1 18 18 HIS HD2 H 1 6.525 0.030 . 1 . . . A 18 HIS HD2 . 11560 1 208 . 1 1 18 18 HIS CE1 C 13 139.908 0.300 . 1 . . . A 18 HIS CE1 . 11560 1 209 . 1 1 18 18 HIS HE1 H 1 7.551 0.030 . 1 . . . A 18 HIS HE1 . 11560 1 210 . 1 1 18 18 HIS C C 13 176.591 0.300 . 1 . . . A 18 HIS C . 11560 1 211 . 1 1 19 19 SER N N 15 113.920 0.300 . 1 . . . A 19 SER N . 11560 1 212 . 1 1 19 19 SER H H 1 9.524 0.030 . 1 . . . A 19 SER H . 11560 1 213 . 1 1 19 19 SER CA C 13 61.033 0.300 . 1 . . . A 19 SER CA . 11560 1 214 . 1 1 19 19 SER HA H 1 4.116 0.030 . 1 . . . A 19 SER HA . 11560 1 215 . 1 1 19 19 SER CB C 13 63.292 0.300 . 1 . . . A 19 SER CB . 11560 1 216 . 1 1 19 19 SER HB3 H 1 4.159 0.030 . 2 . . . A 19 SER HB3 . 11560 1 217 . 1 1 19 19 SER HB2 H 1 3.706 0.030 . 2 . . . A 19 SER HB2 . 11560 1 218 . 1 1 19 19 SER C C 13 175.618 0.300 . 1 . . . A 19 SER C . 11560 1 219 . 1 1 20 20 GLN N N 15 120.583 0.300 . 1 . . . A 20 GLN N . 11560 1 220 . 1 1 20 20 GLN H H 1 9.202 0.030 . 1 . . . A 20 GLN H . 11560 1 221 . 1 1 20 20 GLN CA C 13 55.192 0.300 . 1 . . . A 20 GLN CA . 11560 1 222 . 1 1 20 20 GLN HA H 1 4.677 0.030 . 1 . . . A 20 GLN HA . 11560 1 223 . 1 1 20 20 GLN CB C 13 29.412 0.300 . 1 . . . A 20 GLN CB . 11560 1 224 . 1 1 20 20 GLN HB3 H 1 2.656 0.030 . 2 . . . A 20 GLN HB3 . 11560 1 225 . 1 1 20 20 GLN HB2 H 1 2.088 0.030 . 2 . . . A 20 GLN HB2 . 11560 1 226 . 1 1 20 20 GLN CG C 13 35.127 0.300 . 1 . . . A 20 GLN CG . 11560 1 227 . 1 1 20 20 GLN HG3 H 1 2.476 0.030 . 1 . . . A 20 GLN HG3 . 11560 1 228 . 1 1 20 20 GLN HG2 H 1 2.476 0.030 . 1 . . . A 20 GLN HG2 . 11560 1 229 . 1 1 20 20 GLN NE2 N 15 112.566 0.300 . 1 . . . A 20 GLN NE2 . 11560 1 230 . 1 1 20 20 GLN HE22 H 1 7.637 0.030 . 2 . . . A 20 GLN HE22 . 11560 1 231 . 1 1 20 20 GLN HE21 H 1 6.938 0.030 . 2 . . . A 20 GLN HE21 . 11560 1 232 . 1 1 20 20 GLN C C 13 176.343 0.300 . 1 . . . A 20 GLN C . 11560 1 233 . 1 1 21 21 SER N N 15 121.390 0.300 . 1 . . . A 21 SER N . 11560 1 234 . 1 1 21 21 SER H H 1 7.867 0.030 . 1 . . . A 21 SER H . 11560 1 235 . 1 1 21 21 SER CA C 13 61.521 0.300 . 1 . . . A 21 SER CA . 11560 1 236 . 1 1 21 21 SER HA H 1 3.857 0.030 . 1 . . . A 21 SER HA . 11560 1 237 . 1 1 21 21 SER CB C 13 63.665 0.300 . 1 . . . A 21 SER CB . 11560 1 238 . 1 1 21 21 SER HB3 H 1 3.580 0.030 . 1 . . . A 21 SER HB3 . 11560 1 239 . 1 1 21 21 SER HB2 H 1 3.580 0.030 . 1 . . . A 21 SER HB2 . 11560 1 240 . 1 1 21 21 SER C C 13 172.956 0.300 . 1 . . . A 21 SER C . 11560 1 241 . 1 1 22 22 ARG N N 15 122.276 0.300 . 1 . . . A 22 ARG N . 11560 1 242 . 1 1 22 22 ARG H H 1 8.233 0.030 . 1 . . . A 22 ARG H . 11560 1 243 . 1 1 22 22 ARG CA C 13 59.319 0.300 . 1 . . . A 22 ARG CA . 11560 1 244 . 1 1 22 22 ARG HA H 1 4.096 0.030 . 1 . . . A 22 ARG HA . 11560 1 245 . 1 1 22 22 ARG CB C 13 29.589 0.300 . 1 . . . A 22 ARG CB . 11560 1 246 . 1 1 22 22 ARG HB3 H 1 1.891 0.030 . 1 . . . A 22 ARG HB3 . 11560 1 247 . 1 1 22 22 ARG HB2 H 1 1.891 0.030 . 1 . . . A 22 ARG HB2 . 11560 1 248 . 1 1 22 22 ARG CG C 13 26.469 0.300 . 1 . . . A 22 ARG CG . 11560 1 249 . 1 1 22 22 ARG HG3 H 1 1.688 0.030 . 1 . . . A 22 ARG HG3 . 11560 1 250 . 1 1 22 22 ARG HG2 H 1 1.688 0.030 . 1 . . . A 22 ARG HG2 . 11560 1 251 . 1 1 22 22 ARG CD C 13 43.732 0.300 . 1 . . . A 22 ARG CD . 11560 1 252 . 1 1 22 22 ARG HD3 H 1 3.229 0.030 . 2 . . . A 22 ARG HD3 . 11560 1 253 . 1 1 22 22 ARG HD2 H 1 3.127 0.030 . 2 . . . A 22 ARG HD2 . 11560 1 254 . 1 1 22 22 ARG NE N 15 84.461 0.300 . 1 . . . A 22 ARG NE . 11560 1 255 . 1 1 22 22 ARG HE H 1 7.754 0.030 . 1 . . . A 22 ARG HE . 11560 1 256 . 1 1 22 22 ARG C C 13 176.724 0.300 . 1 . . . A 22 ARG C . 11560 1 257 . 1 1 23 23 ARG N N 15 117.962 0.300 . 1 . . . A 23 ARG N . 11560 1 258 . 1 1 23 23 ARG H H 1 8.383 0.030 . 1 . . . A 23 ARG H . 11560 1 259 . 1 1 23 23 ARG CA C 13 53.344 0.300 . 1 . . . A 23 ARG CA . 11560 1 260 . 1 1 23 23 ARG HA H 1 4.849 0.030 . 1 . . . A 23 ARG HA . 11560 1 261 . 1 1 23 23 ARG CB C 13 31.902 0.300 . 1 . . . A 23 ARG CB . 11560 1 262 . 1 1 23 23 ARG HB3 H 1 1.910 0.030 . 2 . . . A 23 ARG HB3 . 11560 1 263 . 1 1 23 23 ARG HB2 H 1 1.760 0.030 . 2 . . . A 23 ARG HB2 . 11560 1 264 . 1 1 23 23 ARG CG C 13 27.553 0.300 . 1 . . . A 23 ARG CG . 11560 1 265 . 1 1 23 23 ARG HG3 H 1 1.541 0.030 . 1 . . . A 23 ARG HG3 . 11560 1 266 . 1 1 23 23 ARG HG2 H 1 1.541 0.030 . 1 . . . A 23 ARG HG2 . 11560 1 267 . 1 1 23 23 ARG CD C 13 43.588 0.300 . 1 . . . A 23 ARG CD . 11560 1 268 . 1 1 23 23 ARG HD3 H 1 3.252 0.030 . 1 . . . A 23 ARG HD3 . 11560 1 269 . 1 1 23 23 ARG HD2 H 1 3.252 0.030 . 1 . . . A 23 ARG HD2 . 11560 1 270 . 1 1 23 23 ARG NE N 15 84.975 0.300 . 1 . . . A 23 ARG NE . 11560 1 271 . 1 1 23 23 ARG HE H 1 7.597 0.030 . 1 . . . A 23 ARG HE . 11560 1 272 . 1 1 23 23 ARG C C 13 174.419 0.300 . 1 . . . A 23 ARG C . 11560 1 273 . 1 1 24 24 PRO CA C 13 62.586 0.300 . 1 . . . A 24 PRO CA . 11560 1 274 . 1 1 24 24 PRO HA H 1 4.446 0.030 . 1 . . . A 24 PRO HA . 11560 1 275 . 1 1 24 24 PRO CB C 13 27.492 0.300 . 1 . . . A 24 PRO CB . 11560 1 276 . 1 1 24 24 PRO HB2 H 1 2.600 0.030 . 2 . . . A 24 PRO HB2 . 11560 1 277 . 1 1 24 24 PRO HB3 H 1 1.893 0.030 . 2 . . . A 24 PRO HB3 . 11560 1 278 . 1 1 24 24 PRO CG C 13 27.058 0.300 . 1 . . . A 24 PRO CG . 11560 1 279 . 1 1 24 24 PRO HG3 H 1 2.131 0.030 . 2 . . . A 24 PRO HG3 . 11560 1 280 . 1 1 24 24 PRO HG2 H 1 2.027 0.030 . 2 . . . A 24 PRO HG2 . 11560 1 281 . 1 1 24 24 PRO CD C 13 50.138 0.300 . 1 . . . A 24 PRO CD . 11560 1 282 . 1 1 24 24 PRO HD3 H 1 3.697 0.030 . 2 . . . A 24 PRO HD3 . 11560 1 283 . 1 1 24 24 PRO HD2 H 1 3.519 0.030 . 2 . . . A 24 PRO HD2 . 11560 1 284 . 1 1 24 24 PRO C C 13 173.859 0.300 . 1 . . . A 24 PRO C . 11560 1 285 . 1 1 25 25 SER N N 15 121.300 0.300 . 1 . . . A 25 SER N . 11560 1 286 . 1 1 25 25 SER H H 1 9.116 0.030 . 1 . . . A 25 SER H . 11560 1 287 . 1 1 25 25 SER CA C 13 58.149 0.300 . 1 . . . A 25 SER CA . 11560 1 288 . 1 1 25 25 SER HA H 1 4.442 0.030 . 1 . . . A 25 SER HA . 11560 1 289 . 1 1 25 25 SER CB C 13 65.758 0.300 . 1 . . . A 25 SER CB . 11560 1 290 . 1 1 25 25 SER HB3 H 1 3.759 0.030 . 2 . . . A 25 SER HB3 . 11560 1 291 . 1 1 25 25 SER HB2 H 1 3.548 0.030 . 2 . . . A 25 SER HB2 . 11560 1 292 . 1 1 25 25 SER C C 13 172.333 0.300 . 1 . . . A 25 SER C . 11560 1 293 . 1 1 26 26 SER N N 15 118.920 0.300 . 1 . . . A 26 SER N . 11560 1 294 . 1 1 26 26 SER H H 1 8.965 0.030 . 1 . . . A 26 SER H . 11560 1 295 . 1 1 26 26 SER CA C 13 56.947 0.300 . 1 . . . A 26 SER CA . 11560 1 296 . 1 1 26 26 SER HA H 1 5.038 0.030 . 1 . . . A 26 SER HA . 11560 1 297 . 1 1 26 26 SER CB C 13 68.932 0.300 . 1 . . . A 26 SER CB . 11560 1 298 . 1 1 26 26 SER HB3 H 1 4.581 0.030 . 2 . . . A 26 SER HB3 . 11560 1 299 . 1 1 26 26 SER HB2 H 1 3.836 0.030 . 2 . . . A 26 SER HB2 . 11560 1 300 . 1 1 26 26 SER C C 13 174.567 0.300 . 1 . . . A 26 SER C . 11560 1 301 . 1 1 27 27 TRP N N 15 118.827 0.300 . 1 . . . A 27 TRP N . 11560 1 302 . 1 1 27 27 TRP H H 1 8.606 0.030 . 1 . . . A 27 TRP H . 11560 1 303 . 1 1 27 27 TRP CA C 13 58.240 0.300 . 1 . . . A 27 TRP CA . 11560 1 304 . 1 1 27 27 TRP HA H 1 4.379 0.030 . 1 . . . A 27 TRP HA . 11560 1 305 . 1 1 27 27 TRP CB C 13 27.125 0.300 . 1 . . . A 27 TRP CB . 11560 1 306 . 1 1 27 27 TRP HB3 H 1 3.577 0.030 . 2 . . . A 27 TRP HB3 . 11560 1 307 . 1 1 27 27 TRP HB2 H 1 3.170 0.030 . 2 . . . A 27 TRP HB2 . 11560 1 308 . 1 1 27 27 TRP CD1 C 13 126.226 0.300 . 1 . . . A 27 TRP CD1 . 11560 1 309 . 1 1 27 27 TRP HD1 H 1 7.346 0.030 . 1 . . . A 27 TRP HD1 . 11560 1 310 . 1 1 27 27 TRP NE1 N 15 132.385 0.300 . 1 . . . A 27 TRP NE1 . 11560 1 311 . 1 1 27 27 TRP HE1 H 1 10.184 0.030 . 1 . . . A 27 TRP HE1 . 11560 1 312 . 1 1 27 27 TRP CE3 C 13 120.565 0.300 . 1 . . . A 27 TRP CE3 . 11560 1 313 . 1 1 27 27 TRP HE3 H 1 7.417 0.030 . 1 . . . A 27 TRP HE3 . 11560 1 314 . 1 1 27 27 TRP CZ2 C 13 115.724 0.300 . 1 . . . A 27 TRP CZ2 . 11560 1 315 . 1 1 27 27 TRP HZ2 H 1 7.283 0.030 . 1 . . . A 27 TRP HZ2 . 11560 1 316 . 1 1 27 27 TRP CZ3 C 13 122.044 0.300 . 1 . . . A 27 TRP CZ3 . 11560 1 317 . 1 1 27 27 TRP HZ3 H 1 7.108 0.030 . 1 . . . A 27 TRP HZ3 . 11560 1 318 . 1 1 27 27 TRP CH2 C 13 125.077 0.300 . 1 . . . A 27 TRP CH2 . 11560 1 319 . 1 1 27 27 TRP HH2 H 1 7.187 0.030 . 1 . . . A 27 TRP HH2 . 11560 1 320 . 1 1 27 27 TRP C C 13 176.343 0.300 . 1 . . . A 27 TRP C . 11560 1 321 . 1 1 28 28 ARG N N 15 117.898 0.300 . 1 . . . A 28 ARG N . 11560 1 322 . 1 1 28 28 ARG H H 1 7.045 0.030 . 1 . . . A 28 ARG H . 11560 1 323 . 1 1 28 28 ARG CA C 13 56.947 0.300 . 1 . . . A 28 ARG CA . 11560 1 324 . 1 1 28 28 ARG HA H 1 3.551 0.030 . 1 . . . A 28 ARG HA . 11560 1 325 . 1 1 28 28 ARG CB C 13 30.053 0.300 . 1 . . . A 28 ARG CB . 11560 1 326 . 1 1 28 28 ARG HB3 H 1 0.971 0.030 . 2 . . . A 28 ARG HB3 . 11560 1 327 . 1 1 28 28 ARG HB2 H 1 0.687 0.030 . 2 . . . A 28 ARG HB2 . 11560 1 328 . 1 1 28 28 ARG CG C 13 26.023 0.300 . 1 . . . A 28 ARG CG . 11560 1 329 . 1 1 28 28 ARG HG3 H 1 0.025 0.030 . 2 . . . A 28 ARG HG3 . 11560 1 330 . 1 1 28 28 ARG HG2 H 1 -0.557 0.030 . 2 . . . A 28 ARG HG2 . 11560 1 331 . 1 1 28 28 ARG CD C 13 42.467 0.300 . 1 . . . A 28 ARG CD . 11560 1 332 . 1 1 28 28 ARG HD3 H 1 2.690 0.030 . 2 . . . A 28 ARG HD3 . 11560 1 333 . 1 1 28 28 ARG HD2 H 1 2.464 0.030 . 2 . . . A 28 ARG HD2 . 11560 1 334 . 1 1 28 28 ARG NE N 15 84.275 0.300 . 1 . . . A 28 ARG NE . 11560 1 335 . 1 1 28 28 ARG HE H 1 6.480 0.030 . 1 . . . A 28 ARG HE . 11560 1 336 . 1 1 28 28 ARG C C 13 176.475 0.300 . 1 . . . A 28 ARG C . 11560 1 337 . 1 1 29 29 GLN N N 15 118.391 0.300 . 1 . . . A 29 GLN N . 11560 1 338 . 1 1 29 29 GLN H H 1 6.925 0.030 . 1 . . . A 29 GLN H . 11560 1 339 . 1 1 29 29 GLN CA C 13 55.604 0.300 . 1 . . . A 29 GLN CA . 11560 1 340 . 1 1 29 29 GLN HA H 1 4.263 0.030 . 1 . . . A 29 GLN HA . 11560 1 341 . 1 1 29 29 GLN HB3 H 1 1.743 0.030 . 1 . . . A 29 GLN HB3 . 11560 1 342 . 1 1 29 29 GLN HB2 H 1 1.743 0.030 . 1 . . . A 29 GLN HB2 . 11560 1 343 . 1 1 29 29 GLN CG C 13 34.120 0.300 . 1 . . . A 29 GLN CG . 11560 1 344 . 1 1 29 29 GLN HG3 H 1 2.088 0.030 . 1 . . . A 29 GLN HG3 . 11560 1 345 . 1 1 29 29 GLN HG2 H 1 2.088 0.030 . 1 . . . A 29 GLN HG2 . 11560 1 346 . 1 1 29 29 GLN NE2 N 15 111.145 0.300 . 1 . . . A 29 GLN NE2 . 11560 1 347 . 1 1 29 29 GLN HE22 H 1 7.428 0.030 . 2 . . . A 29 GLN HE22 . 11560 1 348 . 1 1 29 29 GLN HE21 H 1 6.552 0.030 . 2 . . . A 29 GLN HE21 . 11560 1 349 . 1 1 30 30 GLU H H 1 8.625 0.030 . 1 . . . A 30 GLU H . 11560 1 350 . 1 1 30 30 GLU CA C 13 59.344 0.300 . 1 . . . A 30 GLU CA . 11560 1 351 . 1 1 30 30 GLU HA H 1 4.044 0.030 . 1 . . . A 30 GLU HA . 11560 1 352 . 1 1 30 30 GLU CB C 13 29.860 0.300 . 1 . . . A 30 GLU CB . 11560 1 353 . 1 1 30 30 GLU HB3 H 1 2.048 0.030 . 2 . . . A 30 GLU HB3 . 11560 1 354 . 1 1 30 30 GLU HB2 H 1 1.991 0.030 . 2 . . . A 30 GLU HB2 . 11560 1 355 . 1 1 30 30 GLU CG C 13 36.886 0.300 . 1 . . . A 30 GLU CG . 11560 1 356 . 1 1 30 30 GLU HG3 H 1 2.255 0.030 . 1 . . . A 30 GLU HG3 . 11560 1 357 . 1 1 30 30 GLU HG2 H 1 2.255 0.030 . 1 . . . A 30 GLU HG2 . 11560 1 358 . 1 1 30 30 GLU C C 13 176.583 0.300 . 1 . . . A 30 GLU C . 11560 1 359 . 1 1 31 31 LYS N N 15 118.048 0.300 . 1 . . . A 31 LYS N . 11560 1 360 . 1 1 31 31 LYS H H 1 8.030 0.030 . 1 . . . A 31 LYS H . 11560 1 361 . 1 1 31 31 LYS CA C 13 55.562 0.300 . 1 . . . A 31 LYS CA . 11560 1 362 . 1 1 31 31 LYS HA H 1 4.671 0.030 . 1 . . . A 31 LYS HA . 11560 1 363 . 1 1 31 31 LYS CB C 13 33.993 0.300 . 1 . . . A 31 LYS CB . 11560 1 364 . 1 1 31 31 LYS HB3 H 1 1.680 0.030 . 1 . . . A 31 LYS HB3 . 11560 1 365 . 1 1 31 31 LYS HB2 H 1 1.680 0.030 . 1 . . . A 31 LYS HB2 . 11560 1 366 . 1 1 31 31 LYS CG C 13 24.783 0.300 . 1 . . . A 31 LYS CG . 11560 1 367 . 1 1 31 31 LYS HG3 H 1 1.360 0.030 . 2 . . . A 31 LYS HG3 . 11560 1 368 . 1 1 31 31 LYS HG2 H 1 1.215 0.030 . 2 . . . A 31 LYS HG2 . 11560 1 369 . 1 1 31 31 LYS CD C 13 29.314 0.300 . 1 . . . A 31 LYS CD . 11560 1 370 . 1 1 31 31 LYS HD3 H 1 1.680 0.030 . 1 . . . A 31 LYS HD3 . 11560 1 371 . 1 1 31 31 LYS HD2 H 1 1.680 0.030 . 1 . . . A 31 LYS HD2 . 11560 1 372 . 1 1 31 31 LYS CE C 13 42.149 0.300 . 1 . . . A 31 LYS CE . 11560 1 373 . 1 1 31 31 LYS HE3 H 1 2.958 0.030 . 1 . . . A 31 LYS HE3 . 11560 1 374 . 1 1 31 31 LYS HE2 H 1 2.958 0.030 . 1 . . . A 31 LYS HE2 . 11560 1 375 . 1 1 31 31 LYS C C 13 174.544 0.300 . 1 . . . A 31 LYS C . 11560 1 376 . 1 1 32 32 ILE N N 15 126.281 0.300 . 1 . . . A 32 ILE N . 11560 1 377 . 1 1 32 32 ILE H H 1 7.853 0.030 . 1 . . . A 32 ILE H . 11560 1 378 . 1 1 32 32 ILE CA C 13 60.950 0.300 . 1 . . . A 32 ILE CA . 11560 1 379 . 1 1 32 32 ILE HA H 1 3.867 0.030 . 1 . . . A 32 ILE HA . 11560 1 380 . 1 1 32 32 ILE CB C 13 37.483 0.300 . 1 . . . A 32 ILE CB . 11560 1 381 . 1 1 32 32 ILE HB H 1 1.257 0.030 . 1 . . . A 32 ILE HB . 11560 1 382 . 1 1 32 32 ILE CG1 C 13 27.125 0.300 . 1 . . . A 32 ILE CG1 . 11560 1 383 . 1 1 32 32 ILE HG13 H 1 1.223 0.030 . 2 . . . A 32 ILE HG13 . 11560 1 384 . 1 1 32 32 ILE HG12 H 1 1.124 0.030 . 2 . . . A 32 ILE HG12 . 11560 1 385 . 1 1 32 32 ILE CG2 C 13 16.528 0.300 . 1 . . . A 32 ILE CG2 . 11560 1 386 . 1 1 32 32 ILE HG21 H 1 0.556 0.030 . 1 . . . A 32 ILE HG21 . 11560 1 387 . 1 1 32 32 ILE HG22 H 1 0.556 0.030 . 1 . . . A 32 ILE HG22 . 11560 1 388 . 1 1 32 32 ILE HG23 H 1 0.556 0.030 . 1 . . . A 32 ILE HG23 . 11560 1 389 . 1 1 32 32 ILE CD1 C 13 12.797 0.300 . 1 . . . A 32 ILE CD1 . 11560 1 390 . 1 1 32 32 ILE HD11 H 1 0.668 0.030 . 1 . . . A 32 ILE HD11 . 11560 1 391 . 1 1 32 32 ILE HD12 H 1 0.668 0.030 . 1 . . . A 32 ILE HD12 . 11560 1 392 . 1 1 32 32 ILE HD13 H 1 0.668 0.030 . 1 . . . A 32 ILE HD13 . 11560 1 393 . 1 1 32 32 ILE C C 13 175.603 0.300 . 1 . . . A 32 ILE C . 11560 1 394 . 1 1 33 33 THR N N 15 116.507 0.300 . 1 . . . A 33 THR N . 11560 1 395 . 1 1 33 33 THR H H 1 8.195 0.030 . 1 . . . A 33 THR H . 11560 1 396 . 1 1 33 33 THR CA C 13 60.737 0.300 . 1 . . . A 33 THR CA . 11560 1 397 . 1 1 33 33 THR HA H 1 4.365 0.030 . 1 . . . A 33 THR HA . 11560 1 398 . 1 1 33 33 THR CB C 13 69.979 0.300 . 1 . . . A 33 THR CB . 11560 1 399 . 1 1 33 33 THR HB H 1 4.434 0.030 . 1 . . . A 33 THR HB . 11560 1 400 . 1 1 33 33 THR CG2 C 13 21.296 0.300 . 1 . . . A 33 THR CG2 . 11560 1 401 . 1 1 33 33 THR HG21 H 1 1.074 0.030 . 1 . . . A 33 THR HG21 . 11560 1 402 . 1 1 33 33 THR HG22 H 1 1.074 0.030 . 1 . . . A 33 THR HG22 . 11560 1 403 . 1 1 33 33 THR HG23 H 1 1.074 0.030 . 1 . . . A 33 THR HG23 . 11560 1 404 . 1 1 33 33 THR C C 13 175.291 0.300 . 1 . . . A 33 THR C . 11560 1 405 . 1 1 34 34 ARG N N 15 123.943 0.300 . 1 . . . A 34 ARG N . 11560 1 406 . 1 1 34 34 ARG H H 1 7.580 0.030 . 1 . . . A 34 ARG H . 11560 1 407 . 1 1 34 34 ARG CA C 13 55.727 0.300 . 1 . . . A 34 ARG CA . 11560 1 408 . 1 1 34 34 ARG HA H 1 4.616 0.030 . 1 . . . A 34 ARG HA . 11560 1 409 . 1 1 34 34 ARG CB C 13 30.854 0.300 . 1 . . . A 34 ARG CB . 11560 1 410 . 1 1 34 34 ARG HB3 H 1 2.051 0.030 . 2 . . . A 34 ARG HB3 . 11560 1 411 . 1 1 34 34 ARG HB2 H 1 1.998 0.030 . 2 . . . A 34 ARG HB2 . 11560 1 412 . 1 1 34 34 ARG CG C 13 28.041 0.300 . 1 . . . A 34 ARG CG . 11560 1 413 . 1 1 34 34 ARG HG3 H 1 1.640 0.030 . 2 . . . A 34 ARG HG3 . 11560 1 414 . 1 1 34 34 ARG HG2 H 1 1.517 0.030 . 2 . . . A 34 ARG HG2 . 11560 1 415 . 1 1 34 34 ARG CD C 13 43.656 0.300 . 1 . . . A 34 ARG CD . 11560 1 416 . 1 1 34 34 ARG HD3 H 1 2.545 0.030 . 2 . . . A 34 ARG HD3 . 11560 1 417 . 1 1 34 34 ARG HD2 H 1 3.741 0.030 . 2 . . . A 34 ARG HD2 . 11560 1 418 . 1 1 34 34 ARG NE N 15 81.071 0.300 . 1 . . . A 34 ARG NE . 11560 1 419 . 1 1 34 34 ARG HE H 1 7.548 0.030 . 1 . . . A 34 ARG HE . 11560 1 420 . 1 1 34 34 ARG C C 13 174.590 0.300 . 1 . . . A 34 ARG C . 11560 1 421 . 1 1 35 35 THR N N 15 113.693 0.300 . 1 . . . A 35 THR N . 11560 1 422 . 1 1 35 35 THR H H 1 9.017 0.030 . 1 . . . A 35 THR H . 11560 1 423 . 1 1 35 35 THR CA C 13 61.107 0.300 . 1 . . . A 35 THR CA . 11560 1 424 . 1 1 35 35 THR HA H 1 4.611 0.030 . 1 . . . A 35 THR HA . 11560 1 425 . 1 1 35 35 THR CB C 13 71.725 0.300 . 1 . . . A 35 THR CB . 11560 1 426 . 1 1 35 35 THR HB H 1 4.841 0.030 . 1 . . . A 35 THR HB . 11560 1 427 . 1 1 35 35 THR CG2 C 13 22.077 0.300 . 1 . . . A 35 THR CG2 . 11560 1 428 . 1 1 35 35 THR HG21 H 1 1.427 0.030 . 1 . . . A 35 THR HG21 . 11560 1 429 . 1 1 35 35 THR HG22 H 1 1.427 0.030 . 1 . . . A 35 THR HG22 . 11560 1 430 . 1 1 35 35 THR HG23 H 1 1.427 0.030 . 1 . . . A 35 THR HG23 . 11560 1 431 . 1 1 35 35 THR C C 13 176.459 0.300 . 1 . . . A 35 THR C . 11560 1 432 . 1 1 36 36 LYS N N 15 122.525 0.300 . 1 . . . A 36 LYS N . 11560 1 433 . 1 1 36 36 LYS H H 1 8.869 0.030 . 1 . . . A 36 LYS H . 11560 1 434 . 1 1 36 36 LYS CA C 13 60.472 0.300 . 1 . . . A 36 LYS CA . 11560 1 435 . 1 1 36 36 LYS HA H 1 3.444 0.030 . 1 . . . A 36 LYS HA . 11560 1 436 . 1 1 36 36 LYS CB C 13 32.055 0.300 . 1 . . . A 36 LYS CB . 11560 1 437 . 1 1 36 36 LYS HB3 H 1 1.382 0.030 . 2 . . . A 36 LYS HB3 . 11560 1 438 . 1 1 36 36 LYS HB2 H 1 1.116 0.030 . 2 . . . A 36 LYS HB2 . 11560 1 439 . 1 1 36 36 LYS CG C 13 24.568 0.300 . 1 . . . A 36 LYS CG . 11560 1 440 . 1 1 36 36 LYS HG3 H 1 1.037 0.030 . 2 . . . A 36 LYS HG3 . 11560 1 441 . 1 1 36 36 LYS HG2 H 1 0.790 0.030 . 2 . . . A 36 LYS HG2 . 11560 1 442 . 1 1 36 36 LYS CD C 13 29.835 0.300 . 1 . . . A 36 LYS CD . 11560 1 443 . 1 1 36 36 LYS HD3 H 1 1.496 0.030 . 1 . . . A 36 LYS HD3 . 11560 1 444 . 1 1 36 36 LYS HD2 H 1 1.496 0.030 . 1 . . . A 36 LYS HD2 . 11560 1 445 . 1 1 36 36 LYS CE C 13 41.836 0.300 . 1 . . . A 36 LYS CE . 11560 1 446 . 1 1 36 36 LYS HE3 H 1 2.812 0.030 . 1 . . . A 36 LYS HE3 . 11560 1 447 . 1 1 36 36 LYS HE2 H 1 2.812 0.030 . 1 . . . A 36 LYS HE2 . 11560 1 448 . 1 1 36 36 LYS C C 13 177.798 0.300 . 1 . . . A 36 LYS C . 11560 1 449 . 1 1 37 37 GLU N N 15 118.357 0.300 . 1 . . . A 37 GLU N . 11560 1 450 . 1 1 37 37 GLU H H 1 8.546 0.030 . 1 . . . A 37 GLU H . 11560 1 451 . 1 1 37 37 GLU CA C 13 60.790 0.300 . 1 . . . A 37 GLU CA . 11560 1 452 . 1 1 37 37 GLU HA H 1 3.907 0.030 . 1 . . . A 37 GLU HA . 11560 1 453 . 1 1 37 37 GLU CB C 13 28.741 0.300 . 1 . . . A 37 GLU CB . 11560 1 454 . 1 1 37 37 GLU HB3 H 1 2.070 0.030 . 2 . . . A 37 GLU HB3 . 11560 1 455 . 1 1 37 37 GLU HB2 H 1 1.922 0.030 . 2 . . . A 37 GLU HB2 . 11560 1 456 . 1 1 37 37 GLU CG C 13 37.432 0.300 . 1 . . . A 37 GLU CG . 11560 1 457 . 1 1 37 37 GLU HG3 H 1 2.443 0.030 . 2 . . . A 37 GLU HG3 . 11560 1 458 . 1 1 37 37 GLU HG2 H 1 2.224 0.030 . 2 . . . A 37 GLU HG2 . 11560 1 459 . 1 1 37 37 GLU C C 13 179.854 0.300 . 1 . . . A 37 GLU C . 11560 1 460 . 1 1 38 38 GLU N N 15 121.782 0.300 . 1 . . . A 38 GLU N . 11560 1 461 . 1 1 38 38 GLU H H 1 7.943 0.030 . 1 . . . A 38 GLU H . 11560 1 462 . 1 1 38 38 GLU CA C 13 59.010 0.300 . 1 . . . A 38 GLU CA . 11560 1 463 . 1 1 38 38 GLU HA H 1 3.967 0.030 . 1 . . . A 38 GLU HA . 11560 1 464 . 1 1 38 38 GLU CB C 13 30.158 0.300 . 1 . . . A 38 GLU CB . 11560 1 465 . 1 1 38 38 GLU HB3 H 1 2.426 0.030 . 2 . . . A 38 GLU HB3 . 11560 1 466 . 1 1 38 38 GLU HB2 H 1 1.929 0.030 . 2 . . . A 38 GLU HB2 . 11560 1 467 . 1 1 38 38 GLU CG C 13 37.588 0.300 . 1 . . . A 38 GLU CG . 11560 1 468 . 1 1 38 38 GLU HG3 H 1 2.402 0.030 . 2 . . . A 38 GLU HG3 . 11560 1 469 . 1 1 38 38 GLU HG2 H 1 2.274 0.030 . 2 . . . A 38 GLU HG2 . 11560 1 470 . 1 1 38 38 GLU C C 13 179.994 0.300 . 1 . . . A 38 GLU C . 11560 1 471 . 1 1 39 39 ALA N N 15 122.189 0.300 . 1 . . . A 39 ALA N . 11560 1 472 . 1 1 39 39 ALA H H 1 8.677 0.030 . 1 . . . A 39 ALA H . 11560 1 473 . 1 1 39 39 ALA CA C 13 55.053 0.300 . 1 . . . A 39 ALA CA . 11560 1 474 . 1 1 39 39 ALA HA H 1 4.006 0.030 . 1 . . . A 39 ALA HA . 11560 1 475 . 1 1 39 39 ALA CB C 13 18.837 0.300 . 1 . . . A 39 ALA CB . 11560 1 476 . 1 1 39 39 ALA HB1 H 1 1.440 0.030 . 1 . . . A 39 ALA HB1 . 11560 1 477 . 1 1 39 39 ALA HB2 H 1 1.440 0.030 . 1 . . . A 39 ALA HB2 . 11560 1 478 . 1 1 39 39 ALA HB3 H 1 1.440 0.030 . 1 . . . A 39 ALA HB3 . 11560 1 479 . 1 1 39 39 ALA C C 13 178.024 0.300 . 1 . . . A 39 ALA C . 11560 1 480 . 1 1 40 40 LEU N N 15 120.292 0.300 . 1 . . . A 40 LEU N . 11560 1 481 . 1 1 40 40 LEU H H 1 8.213 0.030 . 1 . . . A 40 LEU H . 11560 1 482 . 1 1 40 40 LEU CA C 13 57.536 0.300 . 1 . . . A 40 LEU CA . 11560 1 483 . 1 1 40 40 LEU HA H 1 3.903 0.030 . 1 . . . A 40 LEU HA . 11560 1 484 . 1 1 40 40 LEU CB C 13 41.493 0.300 . 1 . . . A 40 LEU CB . 11560 1 485 . 1 1 40 40 LEU HB3 H 1 2.031 0.030 . 2 . . . A 40 LEU HB3 . 11560 1 486 . 1 1 40 40 LEU HB2 H 1 1.456 0.030 . 2 . . . A 40 LEU HB2 . 11560 1 487 . 1 1 40 40 LEU CG C 13 26.798 0.300 . 1 . . . A 40 LEU CG . 11560 1 488 . 1 1 40 40 LEU HG H 1 1.687 0.030 . 1 . . . A 40 LEU HG . 11560 1 489 . 1 1 40 40 LEU CD1 C 13 22.991 0.300 . 2 . . . A 40 LEU CD1 . 11560 1 490 . 1 1 40 40 LEU HD11 H 1 1.028 0.030 . 2 . . . A 40 LEU HD11 . 11560 1 491 . 1 1 40 40 LEU HD12 H 1 1.028 0.030 . 2 . . . A 40 LEU HD12 . 11560 1 492 . 1 1 40 40 LEU HD13 H 1 1.028 0.030 . 2 . . . A 40 LEU HD13 . 11560 1 493 . 1 1 40 40 LEU CD2 C 13 25.929 0.300 . 2 . . . A 40 LEU CD2 . 11560 1 494 . 1 1 40 40 LEU HD21 H 1 1.095 0.030 . 2 . . . A 40 LEU HD21 . 11560 1 495 . 1 1 40 40 LEU HD22 H 1 1.095 0.030 . 2 . . . A 40 LEU HD22 . 11560 1 496 . 1 1 40 40 LEU HD23 H 1 1.095 0.030 . 2 . . . A 40 LEU HD23 . 11560 1 497 . 1 1 40 40 LEU C C 13 177.830 0.300 . 1 . . . A 40 LEU C . 11560 1 498 . 1 1 41 41 GLU N N 15 119.449 0.300 . 1 . . . A 41 GLU N . 11560 1 499 . 1 1 41 41 GLU H H 1 7.714 0.030 . 1 . . . A 41 GLU H . 11560 1 500 . 1 1 41 41 GLU CA C 13 59.570 0.300 . 1 . . . A 41 GLU CA . 11560 1 501 . 1 1 41 41 GLU HA H 1 4.049 0.030 . 1 . . . A 41 GLU HA . 11560 1 502 . 1 1 41 41 GLU CB C 13 29.336 0.300 . 1 . . . A 41 GLU CB . 11560 1 503 . 1 1 41 41 GLU HB3 H 1 2.065 0.030 . 1 . . . A 41 GLU HB3 . 11560 1 504 . 1 1 41 41 GLU HB2 H 1 2.065 0.030 . 1 . . . A 41 GLU HB2 . 11560 1 505 . 1 1 41 41 GLU CG C 13 36.127 0.300 . 1 . . . A 41 GLU CG . 11560 1 506 . 1 1 41 41 GLU HG3 H 1 2.326 0.030 . 2 . . . A 41 GLU HG3 . 11560 1 507 . 1 1 41 41 GLU HG2 H 1 2.202 0.030 . 2 . . . A 41 GLU HG2 . 11560 1 508 . 1 1 41 41 GLU C C 13 180.368 0.300 . 1 . . . A 41 GLU C . 11560 1 509 . 1 1 42 42 LEU N N 15 121.361 0.300 . 1 . . . A 42 LEU N . 11560 1 510 . 1 1 42 42 LEU H H 1 7.771 0.030 . 1 . . . A 42 LEU H . 11560 1 511 . 1 1 42 42 LEU CA C 13 57.771 0.300 . 1 . . . A 42 LEU CA . 11560 1 512 . 1 1 42 42 LEU HA H 1 3.646 0.030 . 1 . . . A 42 LEU HA . 11560 1 513 . 1 1 42 42 LEU CB C 13 41.656 0.300 . 1 . . . A 42 LEU CB . 11560 1 514 . 1 1 42 42 LEU HB3 H 1 1.944 0.030 . 2 . . . A 42 LEU HB3 . 11560 1 515 . 1 1 42 42 LEU HB2 H 1 1.010 0.030 . 2 . . . A 42 LEU HB2 . 11560 1 516 . 1 1 42 42 LEU CG C 13 26.971 0.300 . 1 . . . A 42 LEU CG . 11560 1 517 . 1 1 42 42 LEU HG H 1 1.549 0.030 . 1 . . . A 42 LEU HG . 11560 1 518 . 1 1 42 42 LEU CD1 C 13 25.421 0.300 . 2 . . . A 42 LEU CD1 . 11560 1 519 . 1 1 42 42 LEU HD11 H 1 0.823 0.030 . 2 . . . A 42 LEU HD11 . 11560 1 520 . 1 1 42 42 LEU HD12 H 1 0.823 0.030 . 2 . . . A 42 LEU HD12 . 11560 1 521 . 1 1 42 42 LEU HD13 H 1 0.823 0.030 . 2 . . . A 42 LEU HD13 . 11560 1 522 . 1 1 42 42 LEU CD2 C 13 22.795 0.300 . 2 . . . A 42 LEU CD2 . 11560 1 523 . 1 1 42 42 LEU HD21 H 1 0.663 0.030 . 2 . . . A 42 LEU HD21 . 11560 1 524 . 1 1 42 42 LEU HD22 H 1 0.663 0.030 . 2 . . . A 42 LEU HD22 . 11560 1 525 . 1 1 42 42 LEU HD23 H 1 0.663 0.030 . 2 . . . A 42 LEU HD23 . 11560 1 526 . 1 1 42 42 LEU C C 13 178.678 0.300 . 1 . . . A 42 LEU C . 11560 1 527 . 1 1 43 43 ILE N N 15 120.306 0.300 . 1 . . . A 43 ILE N . 11560 1 528 . 1 1 43 43 ILE H H 1 8.079 0.030 . 1 . . . A 43 ILE H . 11560 1 529 . 1 1 43 43 ILE CA C 13 62.586 0.300 . 1 . . . A 43 ILE CA . 11560 1 530 . 1 1 43 43 ILE HA H 1 3.670 0.030 . 1 . . . A 43 ILE HA . 11560 1 531 . 1 1 43 43 ILE CB C 13 35.508 0.300 . 1 . . . A 43 ILE CB . 11560 1 532 . 1 1 43 43 ILE HB H 1 2.322 0.030 . 1 . . . A 43 ILE HB . 11560 1 533 . 1 1 43 43 ILE CG1 C 13 27.284 0.300 . 1 . . . A 43 ILE CG1 . 11560 1 534 . 1 1 43 43 ILE HG13 H 1 1.540 0.030 . 2 . . . A 43 ILE HG13 . 11560 1 535 . 1 1 43 43 ILE HG12 H 1 1.219 0.030 . 2 . . . A 43 ILE HG12 . 11560 1 536 . 1 1 43 43 ILE CG2 C 13 16.517 0.300 . 1 . . . A 43 ILE CG2 . 11560 1 537 . 1 1 43 43 ILE HG21 H 1 0.803 0.030 . 1 . . . A 43 ILE HG21 . 11560 1 538 . 1 1 43 43 ILE HG22 H 1 0.803 0.030 . 1 . . . A 43 ILE HG22 . 11560 1 539 . 1 1 43 43 ILE HG23 H 1 0.803 0.030 . 1 . . . A 43 ILE HG23 . 11560 1 540 . 1 1 43 43 ILE CD1 C 13 10.702 0.300 . 1 . . . A 43 ILE CD1 . 11560 1 541 . 1 1 43 43 ILE HD11 H 1 0.746 0.030 . 1 . . . A 43 ILE HD11 . 11560 1 542 . 1 1 43 43 ILE HD12 H 1 0.746 0.030 . 1 . . . A 43 ILE HD12 . 11560 1 543 . 1 1 43 43 ILE HD13 H 1 0.746 0.030 . 1 . . . A 43 ILE HD13 . 11560 1 544 . 1 1 43 43 ILE C C 13 177.487 0.300 . 1 . . . A 43 ILE C . 11560 1 545 . 1 1 44 44 ASN N N 15 119.024 0.300 . 1 . . . A 44 ASN N . 11560 1 546 . 1 1 44 44 ASN H H 1 8.735 0.030 . 1 . . . A 44 ASN H . 11560 1 547 . 1 1 44 44 ASN CA C 13 55.996 0.300 . 1 . . . A 44 ASN CA . 11560 1 548 . 1 1 44 44 ASN HA H 1 4.537 0.030 . 1 . . . A 44 ASN HA . 11560 1 549 . 1 1 44 44 ASN CB C 13 37.750 0.300 . 1 . . . A 44 ASN CB . 11560 1 550 . 1 1 44 44 ASN HB3 H 1 2.798 0.030 . 2 . . . A 44 ASN HB3 . 11560 1 551 . 1 1 44 44 ASN HB2 H 1 2.672 0.030 . 2 . . . A 44 ASN HB2 . 11560 1 552 . 1 1 44 44 ASN ND2 N 15 110.000 0.300 . 1 . . . A 44 ASN ND2 . 11560 1 553 . 1 1 44 44 ASN HD22 H 1 7.291 0.030 . 2 . . . A 44 ASN HD22 . 11560 1 554 . 1 1 44 44 ASN HD21 H 1 6.600 0.030 . 2 . . . A 44 ASN HD21 . 11560 1 555 . 1 1 44 44 ASN C C 13 179.184 0.300 . 1 . . . A 44 ASN C . 11560 1 556 . 1 1 45 45 GLY N N 15 110.168 0.300 . 1 . . . A 45 GLY N . 11560 1 557 . 1 1 45 45 GLY H H 1 7.978 0.030 . 1 . . . A 45 GLY H . 11560 1 558 . 1 1 45 45 GLY CA C 13 47.081 0.300 . 1 . . . A 45 GLY CA . 11560 1 559 . 1 1 45 45 GLY HA3 H 1 3.866 0.030 . 1 . . . A 45 GLY HA3 . 11560 1 560 . 1 1 45 45 GLY HA2 H 1 3.866 0.030 . 1 . . . A 45 GLY HA2 . 11560 1 561 . 1 1 45 45 GLY C C 13 176.817 0.300 . 1 . . . A 45 GLY C . 11560 1 562 . 1 1 46 46 TYR N N 15 123.142 0.300 . 1 . . . A 46 TYR N . 11560 1 563 . 1 1 46 46 TYR H H 1 8.121 0.030 . 1 . . . A 46 TYR H . 11560 1 564 . 1 1 46 46 TYR CA C 13 58.997 0.300 . 1 . . . A 46 TYR CA . 11560 1 565 . 1 1 46 46 TYR HA H 1 4.432 0.030 . 1 . . . A 46 TYR HA . 11560 1 566 . 1 1 46 46 TYR CB C 13 36.011 0.300 . 1 . . . A 46 TYR CB . 11560 1 567 . 1 1 46 46 TYR HB3 H 1 3.165 0.030 . 2 . . . A 46 TYR HB3 . 11560 1 568 . 1 1 46 46 TYR HB2 H 1 2.858 0.030 . 2 . . . A 46 TYR HB2 . 11560 1 569 . 1 1 46 46 TYR CD2 C 13 131.320 0.300 . 1 . . . A 46 TYR CD2 . 11560 1 570 . 1 1 46 46 TYR HD2 H 1 6.652 0.030 . 1 . . . A 46 TYR HD2 . 11560 1 571 . 1 1 46 46 TYR CD1 C 13 131.320 0.300 . 1 . . . A 46 TYR CD1 . 11560 1 572 . 1 1 46 46 TYR HD1 H 1 6.652 0.030 . 1 . . . A 46 TYR HD1 . 11560 1 573 . 1 1 46 46 TYR CE2 C 13 117.261 0.300 . 1 . . . A 46 TYR CE2 . 11560 1 574 . 1 1 46 46 TYR HE2 H 1 6.180 0.030 . 1 . . . A 46 TYR HE2 . 11560 1 575 . 1 1 46 46 TYR CE1 C 13 117.261 0.300 . 1 . . . A 46 TYR CE1 . 11560 1 576 . 1 1 46 46 TYR HE1 H 1 6.180 0.030 . 1 . . . A 46 TYR HE1 . 11560 1 577 . 1 1 46 46 TYR C C 13 178.203 0.300 . 1 . . . A 46 TYR C . 11560 1 578 . 1 1 47 47 ILE N N 15 118.961 0.300 . 1 . . . A 47 ILE N . 11560 1 579 . 1 1 47 47 ILE H H 1 8.651 0.030 . 1 . . . A 47 ILE H . 11560 1 580 . 1 1 47 47 ILE CA C 13 67.127 0.300 . 1 . . . A 47 ILE CA . 11560 1 581 . 1 1 47 47 ILE HA H 1 3.529 0.030 . 1 . . . A 47 ILE HA . 11560 1 582 . 1 1 47 47 ILE CB C 13 38.301 0.300 . 1 . . . A 47 ILE CB . 11560 1 583 . 1 1 47 47 ILE HB H 1 2.078 0.030 . 1 . . . A 47 ILE HB . 11560 1 584 . 1 1 47 47 ILE CG1 C 13 30.770 0.300 . 1 . . . A 47 ILE CG1 . 11560 1 585 . 1 1 47 47 ILE HG13 H 1 2.116 0.030 . 2 . . . A 47 ILE HG13 . 11560 1 586 . 1 1 47 47 ILE HG12 H 1 1.025 0.030 . 2 . . . A 47 ILE HG12 . 11560 1 587 . 1 1 47 47 ILE CG2 C 13 17.244 0.300 . 1 . . . A 47 ILE CG2 . 11560 1 588 . 1 1 47 47 ILE HG21 H 1 0.994 0.030 . 1 . . . A 47 ILE HG21 . 11560 1 589 . 1 1 47 47 ILE HG22 H 1 0.994 0.030 . 1 . . . A 47 ILE HG22 . 11560 1 590 . 1 1 47 47 ILE HG23 H 1 0.994 0.030 . 1 . . . A 47 ILE HG23 . 11560 1 591 . 1 1 47 47 ILE CD1 C 13 14.249 0.300 . 1 . . . A 47 ILE CD1 . 11560 1 592 . 1 1 47 47 ILE HD11 H 1 1.006 0.030 . 1 . . . A 47 ILE HD11 . 11560 1 593 . 1 1 47 47 ILE HD12 H 1 1.006 0.030 . 1 . . . A 47 ILE HD12 . 11560 1 594 . 1 1 47 47 ILE HD13 H 1 1.006 0.030 . 1 . . . A 47 ILE HD13 . 11560 1 595 . 1 1 47 47 ILE C C 13 177.861 0.300 . 1 . . . A 47 ILE C . 11560 1 596 . 1 1 48 48 GLN N N 15 117.561 0.300 . 1 . . . A 48 GLN N . 11560 1 597 . 1 1 48 48 GLN H H 1 7.800 0.030 . 1 . . . A 48 GLN H . 11560 1 598 . 1 1 48 48 GLN CA C 13 59.195 0.300 . 1 . . . A 48 GLN CA . 11560 1 599 . 1 1 48 48 GLN HA H 1 4.059 0.030 . 1 . . . A 48 GLN HA . 11560 1 600 . 1 1 48 48 GLN CB C 13 27.835 0.300 . 1 . . . A 48 GLN CB . 11560 1 601 . 1 1 48 48 GLN HB3 H 1 2.278 0.030 . 2 . . . A 48 GLN HB3 . 11560 1 602 . 1 1 48 48 GLN HB2 H 1 2.242 0.030 . 2 . . . A 48 GLN HB2 . 11560 1 603 . 1 1 48 48 GLN CG C 13 33.601 0.300 . 1 . . . A 48 GLN CG . 11560 1 604 . 1 1 48 48 GLN HG3 H 1 2.517 0.030 . 1 . . . A 48 GLN HG3 . 11560 1 605 . 1 1 48 48 GLN HG2 H 1 2.517 0.030 . 1 . . . A 48 GLN HG2 . 11560 1 606 . 1 1 48 48 GLN NE2 N 15 112.114 0.300 . 1 . . . A 48 GLN NE2 . 11560 1 607 . 1 1 48 48 GLN HE22 H 1 7.476 0.030 . 2 . . . A 48 GLN HE22 . 11560 1 608 . 1 1 48 48 GLN HE21 H 1 6.904 0.030 . 2 . . . A 48 GLN HE21 . 11560 1 609 . 1 1 48 48 GLN C C 13 179.348 0.300 . 1 . . . A 48 GLN C . 11560 1 610 . 1 1 49 49 LYS N N 15 120.307 0.300 . 1 . . . A 49 LYS N . 11560 1 611 . 1 1 49 49 LYS H H 1 8.080 0.030 . 1 . . . A 49 LYS H . 11560 1 612 . 1 1 49 49 LYS CA C 13 59.702 0.300 . 1 . . . A 49 LYS CA . 11560 1 613 . 1 1 49 49 LYS HA H 1 4.116 0.030 . 1 . . . A 49 LYS HA . 11560 1 614 . 1 1 49 49 LYS CB C 13 33.656 0.300 . 1 . . . A 49 LYS CB . 11560 1 615 . 1 1 49 49 LYS HB3 H 1 2.132 0.030 . 2 . . . A 49 LYS HB3 . 11560 1 616 . 1 1 49 49 LYS HB2 H 1 1.672 0.030 . 2 . . . A 49 LYS HB2 . 11560 1 617 . 1 1 49 49 LYS CG C 13 25.987 0.300 . 1 . . . A 49 LYS CG . 11560 1 618 . 1 1 49 49 LYS HG3 H 1 1.743 0.030 . 2 . . . A 49 LYS HG3 . 11560 1 619 . 1 1 49 49 LYS HG2 H 1 1.577 0.030 . 2 . . . A 49 LYS HG2 . 11560 1 620 . 1 1 49 49 LYS CD C 13 29.813 0.300 . 1 . . . A 49 LYS CD . 11560 1 621 . 1 1 49 49 LYS HD3 H 1 1.734 0.030 . 2 . . . A 49 LYS HD3 . 11560 1 622 . 1 1 49 49 LYS HD2 H 1 1.589 0.030 . 2 . . . A 49 LYS HD2 . 11560 1 623 . 1 1 49 49 LYS CE C 13 41.883 0.300 . 1 . . . A 49 LYS CE . 11560 1 624 . 1 1 49 49 LYS HE3 H 1 2.976 0.030 . 1 . . . A 49 LYS HE3 . 11560 1 625 . 1 1 49 49 LYS HE2 H 1 2.976 0.030 . 1 . . . A 49 LYS HE2 . 11560 1 626 . 1 1 49 49 LYS C C 13 178.390 0.300 . 1 . . . A 49 LYS C . 11560 1 627 . 1 1 50 50 ILE N N 15 120.055 0.300 . 1 . . . A 50 ILE N . 11560 1 628 . 1 1 50 50 ILE H H 1 8.174 0.030 . 1 . . . A 50 ILE H . 11560 1 629 . 1 1 50 50 ILE CA C 13 63.993 0.300 . 1 . . . A 50 ILE CA . 11560 1 630 . 1 1 50 50 ILE HA H 1 4.312 0.030 . 1 . . . A 50 ILE HA . 11560 1 631 . 1 1 50 50 ILE CB C 13 39.089 0.300 . 1 . . . A 50 ILE CB . 11560 1 632 . 1 1 50 50 ILE HB H 1 1.838 0.030 . 1 . . . A 50 ILE HB . 11560 1 633 . 1 1 50 50 ILE CG1 C 13 29.552 0.300 . 1 . . . A 50 ILE CG1 . 11560 1 634 . 1 1 50 50 ILE HG13 H 1 0.667 0.030 . 2 . . . A 50 ILE HG13 . 11560 1 635 . 1 1 50 50 ILE HG12 H 1 1.819 0.030 . 2 . . . A 50 ILE HG12 . 11560 1 636 . 1 1 50 50 ILE CG2 C 13 18.250 0.300 . 1 . . . A 50 ILE CG2 . 11560 1 637 . 1 1 50 50 ILE HG21 H 1 1.141 0.030 . 1 . . . A 50 ILE HG21 . 11560 1 638 . 1 1 50 50 ILE HG22 H 1 1.141 0.030 . 1 . . . A 50 ILE HG22 . 11560 1 639 . 1 1 50 50 ILE HG23 H 1 1.141 0.030 . 1 . . . A 50 ILE HG23 . 11560 1 640 . 1 1 50 50 ILE CD1 C 13 14.897 0.300 . 1 . . . A 50 ILE CD1 . 11560 1 641 . 1 1 50 50 ILE HD11 H 1 0.825 0.030 . 1 . . . A 50 ILE HD11 . 11560 1 642 . 1 1 50 50 ILE HD12 H 1 0.825 0.030 . 1 . . . A 50 ILE HD12 . 11560 1 643 . 1 1 50 50 ILE HD13 H 1 0.825 0.030 . 1 . . . A 50 ILE HD13 . 11560 1 644 . 1 1 50 50 ILE C C 13 181.302 0.300 . 1 . . . A 50 ILE C . 11560 1 645 . 1 1 51 51 LYS N N 15 121.145 0.300 . 1 . . . A 51 LYS N . 11560 1 646 . 1 1 51 51 LYS H H 1 9.050 0.030 . 1 . . . A 51 LYS H . 11560 1 647 . 1 1 51 51 LYS CA C 13 59.872 0.300 . 1 . . . A 51 LYS CA . 11560 1 648 . 1 1 51 51 LYS HA H 1 4.118 0.030 . 1 . . . A 51 LYS HA . 11560 1 649 . 1 1 51 51 LYS CB C 13 32.501 0.300 . 1 . . . A 51 LYS CB . 11560 1 650 . 1 1 51 51 LYS HB3 H 1 1.957 0.030 . 2 . . . A 51 LYS HB3 . 11560 1 651 . 1 1 51 51 LYS HB2 H 1 1.914 0.030 . 2 . . . A 51 LYS HB2 . 11560 1 652 . 1 1 51 51 LYS CG C 13 26.044 0.300 . 1 . . . A 51 LYS CG . 11560 1 653 . 1 1 51 51 LYS HG3 H 1 1.725 0.030 . 2 . . . A 51 LYS HG3 . 11560 1 654 . 1 1 51 51 LYS HG2 H 1 1.517 0.030 . 2 . . . A 51 LYS HG2 . 11560 1 655 . 1 1 51 51 LYS CD C 13 29.450 0.300 . 1 . . . A 51 LYS CD . 11560 1 656 . 1 1 51 51 LYS HD3 H 1 1.685 0.030 . 1 . . . A 51 LYS HD3 . 11560 1 657 . 1 1 51 51 LYS HD2 H 1 1.685 0.030 . 1 . . . A 51 LYS HD2 . 11560 1 658 . 1 1 51 51 LYS CE C 13 41.883 0.300 . 1 . . . A 51 LYS CE . 11560 1 659 . 1 1 51 51 LYS HE3 H 1 2.972 0.030 . 1 . . . A 51 LYS HE3 . 11560 1 660 . 1 1 51 51 LYS HE2 H 1 2.972 0.030 . 1 . . . A 51 LYS HE2 . 11560 1 661 . 1 1 51 51 LYS C C 13 179.036 0.300 . 1 . . . A 51 LYS C . 11560 1 662 . 1 1 52 52 SER N N 15 111.576 0.300 . 1 . . . A 52 SER N . 11560 1 663 . 1 1 52 52 SER H H 1 8.159 0.030 . 1 . . . A 52 SER H . 11560 1 664 . 1 1 52 52 SER CA C 13 59.406 0.300 . 1 . . . A 52 SER CA . 11560 1 665 . 1 1 52 52 SER HA H 1 4.450 0.030 . 1 . . . A 52 SER HA . 11560 1 666 . 1 1 52 52 SER CB C 13 64.095 0.300 . 1 . . . A 52 SER CB . 11560 1 667 . 1 1 52 52 SER HB3 H 1 4.144 0.030 . 2 . . . A 52 SER HB3 . 11560 1 668 . 1 1 52 52 SER HB2 H 1 4.076 0.030 . 2 . . . A 52 SER HB2 . 11560 1 669 . 1 1 52 52 SER C C 13 175.689 0.300 . 1 . . . A 52 SER C . 11560 1 670 . 1 1 53 53 GLY N N 15 110.312 0.300 . 1 . . . A 53 GLY N . 11560 1 671 . 1 1 53 53 GLY H H 1 7.835 0.030 . 1 . . . A 53 GLY H . 11560 1 672 . 1 1 53 53 GLY CA C 13 45.551 0.300 . 1 . . . A 53 GLY CA . 11560 1 673 . 1 1 53 53 GLY HA3 H 1 4.268 0.030 . 2 . . . A 53 GLY HA3 . 11560 1 674 . 1 1 53 53 GLY HA2 H 1 3.933 0.030 . 2 . . . A 53 GLY HA2 . 11560 1 675 . 1 1 53 53 GLY C C 13 174.505 0.300 . 1 . . . A 53 GLY C . 11560 1 676 . 1 1 54 54 GLU N N 15 121.861 0.300 . 1 . . . A 54 GLU N . 11560 1 677 . 1 1 54 54 GLU H H 1 8.274 0.030 . 1 . . . A 54 GLU H . 11560 1 678 . 1 1 54 54 GLU CA C 13 58.995 0.300 . 1 . . . A 54 GLU CA . 11560 1 679 . 1 1 54 54 GLU HA H 1 4.048 0.030 . 1 . . . A 54 GLU HA . 11560 1 680 . 1 1 54 54 GLU CB C 13 30.987 0.300 . 1 . . . A 54 GLU CB . 11560 1 681 . 1 1 54 54 GLU HB3 H 1 2.065 0.030 . 1 . . . A 54 GLU HB3 . 11560 1 682 . 1 1 54 54 GLU HB2 H 1 2.065 0.030 . 1 . . . A 54 GLU HB2 . 11560 1 683 . 1 1 54 54 GLU CG C 13 36.938 0.300 . 1 . . . A 54 GLU CG . 11560 1 684 . 1 1 54 54 GLU HG3 H 1 2.380 0.030 . 1 . . . A 54 GLU HG3 . 11560 1 685 . 1 1 54 54 GLU HG2 H 1 2.380 0.030 . 1 . . . A 54 GLU HG2 . 11560 1 686 . 1 1 54 54 GLU C C 13 176.771 0.300 . 1 . . . A 54 GLU C . 11560 1 687 . 1 1 55 55 GLU N N 15 114.338 0.300 . 1 . . . A 55 GLU N . 11560 1 688 . 1 1 55 55 GLU H H 1 7.395 0.030 . 1 . . . A 55 GLU H . 11560 1 689 . 1 1 55 55 GLU CA C 13 54.083 0.300 . 1 . . . A 55 GLU CA . 11560 1 690 . 1 1 55 55 GLU HA H 1 4.665 0.030 . 1 . . . A 55 GLU HA . 11560 1 691 . 1 1 55 55 GLU CB C 13 34.381 0.300 . 1 . . . A 55 GLU CB . 11560 1 692 . 1 1 55 55 GLU HB3 H 1 1.993 0.030 . 2 . . . A 55 GLU HB3 . 11560 1 693 . 1 1 55 55 GLU HB2 H 1 1.359 0.030 . 2 . . . A 55 GLU HB2 . 11560 1 694 . 1 1 55 55 GLU CG C 13 35.998 0.300 . 1 . . . A 55 GLU CG . 11560 1 695 . 1 1 55 55 GLU HG3 H 1 2.245 0.030 . 1 . . . A 55 GLU HG3 . 11560 1 696 . 1 1 55 55 GLU HG2 H 1 2.245 0.030 . 1 . . . A 55 GLU HG2 . 11560 1 697 . 1 1 55 55 GLU C C 13 174.233 0.300 . 1 . . . A 55 GLU C . 11560 1 698 . 1 1 56 56 ASP N N 15 118.692 0.300 . 1 . . . A 56 ASP N . 11560 1 699 . 1 1 56 56 ASP H H 1 8.375 0.030 . 1 . . . A 56 ASP H . 11560 1 700 . 1 1 56 56 ASP CA C 13 52.604 0.300 . 1 . . . A 56 ASP CA . 11560 1 701 . 1 1 56 56 ASP HA H 1 4.909 0.030 . 1 . . . A 56 ASP HA . 11560 1 702 . 1 1 56 56 ASP CB C 13 43.112 0.300 . 1 . . . A 56 ASP CB . 11560 1 703 . 1 1 56 56 ASP HB3 H 1 2.956 0.030 . 2 . . . A 56 ASP HB3 . 11560 1 704 . 1 1 56 56 ASP HB2 H 1 2.727 0.030 . 2 . . . A 56 ASP HB2 . 11560 1 705 . 1 1 56 56 ASP C C 13 175.642 0.300 . 1 . . . A 56 ASP C . 11560 1 706 . 1 1 57 57 PHE N N 15 122.474 0.300 . 1 . . . A 57 PHE N . 11560 1 707 . 1 1 57 57 PHE H H 1 9.106 0.030 . 1 . . . A 57 PHE H . 11560 1 708 . 1 1 57 57 PHE CA C 13 62.735 0.300 . 1 . . . A 57 PHE CA . 11560 1 709 . 1 1 57 57 PHE HA H 1 3.634 0.030 . 1 . . . A 57 PHE HA . 11560 1 710 . 1 1 57 57 PHE CB C 13 40.404 0.300 . 1 . . . A 57 PHE CB . 11560 1 711 . 1 1 57 57 PHE HB3 H 1 3.160 0.030 . 2 . . . A 57 PHE HB3 . 11560 1 712 . 1 1 57 57 PHE HB2 H 1 3.062 0.030 . 2 . . . A 57 PHE HB2 . 11560 1 713 . 1 1 57 57 PHE CD1 C 13 132.093 0.300 . 1 . . . A 57 PHE CD1 . 11560 1 714 . 1 1 57 57 PHE HD1 H 1 7.069 0.030 . 1 . . . A 57 PHE HD1 . 11560 1 715 . 1 1 57 57 PHE CD2 C 13 132.093 0.300 . 1 . . . A 57 PHE CD2 . 11560 1 716 . 1 1 57 57 PHE HD2 H 1 7.069 0.030 . 1 . . . A 57 PHE HD2 . 11560 1 717 . 1 1 57 57 PHE CE1 C 13 130.071 0.300 . 1 . . . A 57 PHE CE1 . 11560 1 718 . 1 1 57 57 PHE HE1 H 1 6.924 0.030 . 1 . . . A 57 PHE HE1 . 11560 1 719 . 1 1 57 57 PHE CE2 C 13 130.071 0.300 . 1 . . . A 57 PHE CE2 . 11560 1 720 . 1 1 57 57 PHE HE2 H 1 6.924 0.030 . 1 . . . A 57 PHE HE2 . 11560 1 721 . 1 1 57 57 PHE CZ C 13 129.550 0.300 . 1 . . . A 57 PHE CZ . 11560 1 722 . 1 1 57 57 PHE HZ H 1 6.933 0.030 . 1 . . . A 57 PHE HZ . 11560 1 723 . 1 1 57 57 PHE C C 13 176.731 0.300 . 1 . . . A 57 PHE C . 11560 1 724 . 1 1 58 58 GLU N N 15 116.632 0.300 . 1 . . . A 58 GLU N . 11560 1 725 . 1 1 58 58 GLU H H 1 9.006 0.030 . 1 . . . A 58 GLU H . 11560 1 726 . 1 1 58 58 GLU CA C 13 60.629 0.300 . 1 . . . A 58 GLU CA . 11560 1 727 . 1 1 58 58 GLU HA H 1 3.876 0.030 . 1 . . . A 58 GLU HA . 11560 1 728 . 1 1 58 58 GLU CB C 13 29.758 0.300 . 1 . . . A 58 GLU CB . 11560 1 729 . 1 1 58 58 GLU HB3 H 1 2.249 0.030 . 2 . . . A 58 GLU HB3 . 11560 1 730 . 1 1 58 58 GLU HB2 H 1 2.045 0.030 . 2 . . . A 58 GLU HB2 . 11560 1 731 . 1 1 58 58 GLU CG C 13 37.915 0.300 . 1 . . . A 58 GLU CG . 11560 1 732 . 1 1 58 58 GLU HG3 H 1 2.643 0.030 . 1 . . . A 58 GLU HG3 . 11560 1 733 . 1 1 58 58 GLU HG2 H 1 2.643 0.030 . 1 . . . A 58 GLU HG2 . 11560 1 734 . 1 1 58 58 GLU C C 13 179.184 0.300 . 1 . . . A 58 GLU C . 11560 1 735 . 1 1 59 59 SER N N 15 115.923 0.300 . 1 . . . A 59 SER N . 11560 1 736 . 1 1 59 59 SER H H 1 8.061 0.030 . 1 . . . A 59 SER H . 11560 1 737 . 1 1 59 59 SER CA C 13 61.335 0.300 . 1 . . . A 59 SER CA . 11560 1 738 . 1 1 59 59 SER HA H 1 4.167 0.030 . 1 . . . A 59 SER HA . 11560 1 739 . 1 1 59 59 SER CB C 13 62.768 0.300 . 1 . . . A 59 SER CB . 11560 1 740 . 1 1 59 59 SER HB3 H 1 4.027 0.030 . 2 . . . A 59 SER HB3 . 11560 1 741 . 1 1 59 59 SER HB2 H 1 3.956 0.030 . 2 . . . A 59 SER HB2 . 11560 1 742 . 1 1 59 59 SER C C 13 178.079 0.300 . 1 . . . A 59 SER C . 11560 1 743 . 1 1 60 60 LEU N N 15 120.857 0.300 . 1 . . . A 60 LEU N . 11560 1 744 . 1 1 60 60 LEU H H 1 7.701 0.030 . 1 . . . A 60 LEU H . 11560 1 745 . 1 1 60 60 LEU CA C 13 57.607 0.300 . 1 . . . A 60 LEU CA . 11560 1 746 . 1 1 60 60 LEU HA H 1 4.008 0.030 . 1 . . . A 60 LEU HA . 11560 1 747 . 1 1 60 60 LEU CB C 13 41.588 0.300 . 1 . . . A 60 LEU CB . 11560 1 748 . 1 1 60 60 LEU HB3 H 1 1.483 0.030 . 2 . . . A 60 LEU HB3 . 11560 1 749 . 1 1 60 60 LEU HB2 H 1 0.736 0.030 . 2 . . . A 60 LEU HB2 . 11560 1 750 . 1 1 60 60 LEU CG C 13 26.333 0.300 . 1 . . . A 60 LEU CG . 11560 1 751 . 1 1 60 60 LEU HG H 1 1.619 0.030 . 1 . . . A 60 LEU HG . 11560 1 752 . 1 1 60 60 LEU CD1 C 13 26.654 0.300 . 2 . . . A 60 LEU CD1 . 11560 1 753 . 1 1 60 60 LEU HD11 H 1 0.667 0.030 . 2 . . . A 60 LEU HD11 . 11560 1 754 . 1 1 60 60 LEU HD12 H 1 0.667 0.030 . 2 . . . A 60 LEU HD12 . 11560 1 755 . 1 1 60 60 LEU HD13 H 1 0.667 0.030 . 2 . . . A 60 LEU HD13 . 11560 1 756 . 1 1 60 60 LEU CD2 C 13 23.089 0.300 . 2 . . . A 60 LEU CD2 . 11560 1 757 . 1 1 60 60 LEU HD21 H 1 0.748 0.030 . 2 . . . A 60 LEU HD21 . 11560 1 758 . 1 1 60 60 LEU HD22 H 1 0.748 0.030 . 2 . . . A 60 LEU HD22 . 11560 1 759 . 1 1 60 60 LEU HD23 H 1 0.748 0.030 . 2 . . . A 60 LEU HD23 . 11560 1 760 . 1 1 60 60 LEU C C 13 178.912 0.300 . 1 . . . A 60 LEU C . 11560 1 761 . 1 1 61 61 ALA N N 15 122.588 0.300 . 1 . . . A 61 ALA N . 11560 1 762 . 1 1 61 61 ALA H H 1 8.814 0.030 . 1 . . . A 61 ALA H . 11560 1 763 . 1 1 61 61 ALA CA C 13 55.562 0.300 . 1 . . . A 61 ALA CA . 11560 1 764 . 1 1 61 61 ALA HA H 1 3.643 0.030 . 1 . . . A 61 ALA HA . 11560 1 765 . 1 1 61 61 ALA CB C 13 16.939 0.300 . 1 . . . A 61 ALA CB . 11560 1 766 . 1 1 61 61 ALA HB1 H 1 1.034 0.030 . 1 . . . A 61 ALA HB1 . 11560 1 767 . 1 1 61 61 ALA HB2 H 1 1.034 0.030 . 1 . . . A 61 ALA HB2 . 11560 1 768 . 1 1 61 61 ALA HB3 H 1 1.034 0.030 . 1 . . . A 61 ALA HB3 . 11560 1 769 . 1 1 61 61 ALA C C 13 179.029 0.300 . 1 . . . A 61 ALA C . 11560 1 770 . 1 1 62 62 SER N N 15 108.668 0.300 . 1 . . . A 62 SER N . 11560 1 771 . 1 1 62 62 SER H H 1 7.709 0.030 . 1 . . . A 62 SER H . 11560 1 772 . 1 1 62 62 SER CA C 13 60.871 0.300 . 1 . . . A 62 SER CA . 11560 1 773 . 1 1 62 62 SER HA H 1 4.559 0.030 . 1 . . . A 62 SER HA . 11560 1 774 . 1 1 62 62 SER CB C 13 63.783 0.300 . 1 . . . A 62 SER CB . 11560 1 775 . 1 1 62 62 SER HB3 H 1 3.961 0.030 . 2 . . . A 62 SER HB3 . 11560 1 776 . 1 1 62 62 SER HB2 H 1 3.877 0.030 . 2 . . . A 62 SER HB2 . 11560 1 777 . 1 1 62 62 SER C C 13 174.918 0.300 . 1 . . . A 62 SER C . 11560 1 778 . 1 1 63 63 GLN N N 15 115.236 0.300 . 1 . . . A 63 GLN N . 11560 1 779 . 1 1 63 63 GLN H H 1 6.885 0.030 . 1 . . . A 63 GLN H . 11560 1 780 . 1 1 63 63 GLN CA C 13 57.586 0.300 . 1 . . . A 63 GLN CA . 11560 1 781 . 1 1 63 63 GLN HA H 1 4.173 0.030 . 1 . . . A 63 GLN HA . 11560 1 782 . 1 1 63 63 GLN CB C 13 31.270 0.300 . 1 . . . A 63 GLN CB . 11560 1 783 . 1 1 63 63 GLN HB3 H 1 1.106 0.030 . 2 . . . A 63 GLN HB3 . 11560 1 784 . 1 1 63 63 GLN HB2 H 1 0.807 0.030 . 2 . . . A 63 GLN HB2 . 11560 1 785 . 1 1 63 63 GLN CG C 13 34.782 0.300 . 1 . . . A 63 GLN CG . 11560 1 786 . 1 1 63 63 GLN HG3 H 1 2.136 0.030 . 2 . . . A 63 GLN HG3 . 11560 1 787 . 1 1 63 63 GLN HG2 H 1 1.667 0.030 . 2 . . . A 63 GLN HG2 . 11560 1 788 . 1 1 63 63 GLN NE2 N 15 111.197 0.300 . 1 . . . A 63 GLN NE2 . 11560 1 789 . 1 1 63 63 GLN HE22 H 1 6.973 0.030 . 2 . . . A 63 GLN HE22 . 11560 1 790 . 1 1 63 63 GLN HE21 H 1 6.735 0.030 . 2 . . . A 63 GLN HE21 . 11560 1 791 . 1 1 63 63 GLN C C 13 177.736 0.300 . 1 . . . A 63 GLN C . 11560 1 792 . 1 1 64 64 PHE N N 15 112.599 0.300 . 1 . . . A 64 PHE N . 11560 1 793 . 1 1 64 64 PHE H H 1 8.182 0.030 . 1 . . . A 64 PHE H . 11560 1 794 . 1 1 64 64 PHE CA C 13 57.410 0.300 . 1 . . . A 64 PHE CA . 11560 1 795 . 1 1 64 64 PHE HA H 1 4.771 0.030 . 1 . . . A 64 PHE HA . 11560 1 796 . 1 1 64 64 PHE CB C 13 41.248 0.300 . 1 . . . A 64 PHE CB . 11560 1 797 . 1 1 64 64 PHE HB3 H 1 3.366 0.030 . 2 . . . A 64 PHE HB3 . 11560 1 798 . 1 1 64 64 PHE HB2 H 1 2.175 0.030 . 2 . . . A 64 PHE HB2 . 11560 1 799 . 1 1 64 64 PHE CD1 C 13 131.897 0.300 . 1 . . . A 64 PHE CD1 . 11560 1 800 . 1 1 64 64 PHE HD1 H 1 6.968 0.030 . 1 . . . A 64 PHE HD1 . 11560 1 801 . 1 1 64 64 PHE CD2 C 13 131.897 0.300 . 1 . . . A 64 PHE CD2 . 11560 1 802 . 1 1 64 64 PHE HD2 H 1 6.968 0.030 . 1 . . . A 64 PHE HD2 . 11560 1 803 . 1 1 64 64 PHE CE1 C 13 130.617 0.300 . 1 . . . A 64 PHE CE1 . 11560 1 804 . 1 1 64 64 PHE HE1 H 1 7.205 0.030 . 1 . . . A 64 PHE HE1 . 11560 1 805 . 1 1 64 64 PHE CE2 C 13 130.617 0.300 . 1 . . . A 64 PHE CE2 . 11560 1 806 . 1 1 64 64 PHE HE2 H 1 7.205 0.030 . 1 . . . A 64 PHE HE2 . 11560 1 807 . 1 1 64 64 PHE CZ C 13 129.000 0.300 . 1 . . . A 64 PHE CZ . 11560 1 808 . 1 1 64 64 PHE HZ H 1 7.204 0.030 . 1 . . . A 64 PHE HZ . 11560 1 809 . 1 1 64 64 PHE C C 13 175.206 0.300 . 1 . . . A 64 PHE C . 11560 1 810 . 1 1 65 65 SER N N 15 111.223 0.300 . 1 . . . A 65 SER N . 11560 1 811 . 1 1 65 65 SER H H 1 7.873 0.030 . 1 . . . A 65 SER H . 11560 1 812 . 1 1 65 65 SER CA C 13 57.040 0.300 . 1 . . . A 65 SER CA . 11560 1 813 . 1 1 65 65 SER HA H 1 4.508 0.030 . 1 . . . A 65 SER HA . 11560 1 814 . 1 1 65 65 SER CB C 13 65.881 0.300 . 1 . . . A 65 SER CB . 11560 1 815 . 1 1 65 65 SER HB3 H 1 4.507 0.030 . 2 . . . A 65 SER HB3 . 11560 1 816 . 1 1 65 65 SER HB2 H 1 3.945 0.030 . 2 . . . A 65 SER HB2 . 11560 1 817 . 1 1 65 65 SER C C 13 176.125 0.300 . 1 . . . A 65 SER C . 11560 1 818 . 1 1 66 66 ASP N N 15 125.519 0.300 . 1 . . . A 66 ASP N . 11560 1 819 . 1 1 66 66 ASP H H 1 9.965 0.030 . 1 . . . A 66 ASP H . 11560 1 820 . 1 1 66 66 ASP CA C 13 56.301 0.300 . 1 . . . A 66 ASP CA . 11560 1 821 . 1 1 66 66 ASP HA H 1 4.625 0.030 . 1 . . . A 66 ASP HA . 11560 1 822 . 1 1 66 66 ASP CB C 13 43.532 0.300 . 1 . . . A 66 ASP CB . 11560 1 823 . 1 1 66 66 ASP HB3 H 1 2.775 0.030 . 2 . . . A 66 ASP HB3 . 11560 1 824 . 1 1 66 66 ASP HB2 H 1 2.250 0.030 . 2 . . . A 66 ASP HB2 . 11560 1 825 . 1 1 66 66 ASP C C 13 175.463 0.300 . 1 . . . A 66 ASP C . 11560 1 826 . 1 1 67 67 ASP N N 15 118.485 0.300 . 1 . . . A 67 ASP N . 11560 1 827 . 1 1 67 67 ASP H H 1 8.213 0.030 . 1 . . . A 67 ASP H . 11560 1 828 . 1 1 67 67 ASP CA C 13 54.296 0.300 . 1 . . . A 67 ASP CA . 11560 1 829 . 1 1 67 67 ASP HA H 1 5.088 0.030 . 1 . . . A 67 ASP HA . 11560 1 830 . 1 1 67 67 ASP CB C 13 45.247 0.300 . 1 . . . A 67 ASP CB . 11560 1 831 . 1 1 67 67 ASP HB3 H 1 2.615 0.030 . 2 . . . A 67 ASP HB3 . 11560 1 832 . 1 1 67 67 ASP HB2 H 1 2.433 0.030 . 2 . . . A 67 ASP HB2 . 11560 1 833 . 1 1 67 67 ASP C C 13 177.020 0.300 . 1 . . . A 67 ASP C . 11560 1 834 . 1 1 68 68 SER N N 15 120.674 0.300 . 1 . . . A 68 SER N . 11560 1 835 . 1 1 68 68 SER H H 1 8.779 0.030 . 1 . . . A 68 SER H . 11560 1 836 . 1 1 68 68 SER CA C 13 62.586 0.300 . 1 . . . A 68 SER CA . 11560 1 837 . 1 1 68 68 SER HA H 1 4.215 0.030 . 1 . . . A 68 SER HA . 11560 1 838 . 1 1 68 68 SER HB3 H 1 4.076 0.030 . 1 . . . A 68 SER HB3 . 11560 1 839 . 1 1 68 68 SER HB2 H 1 4.076 0.030 . 1 . . . A 68 SER HB2 . 11560 1 840 . 1 1 69 69 SER CA C 13 60.713 0.300 . 1 . . . A 69 SER CA . 11560 1 841 . 1 1 69 69 SER HA H 1 4.364 0.030 . 1 . . . A 69 SER HA . 11560 1 842 . 1 1 69 69 SER CB C 13 63.781 0.300 . 1 . . . A 69 SER CB . 11560 1 843 . 1 1 69 69 SER HB3 H 1 3.959 0.030 . 1 . . . A 69 SER HB3 . 11560 1 844 . 1 1 69 69 SER HB2 H 1 3.959 0.030 . 1 . . . A 69 SER HB2 . 11560 1 845 . 1 1 69 69 SER C C 13 176.714 0.300 . 1 . . . A 69 SER C . 11560 1 846 . 1 1 70 70 ALA N N 15 131.758 0.300 . 1 . . . A 70 ALA N . 11560 1 847 . 1 1 70 70 ALA H H 1 8.299 0.030 . 1 . . . A 70 ALA H . 11560 1 848 . 1 1 70 70 ALA CA C 13 56.751 0.300 . 1 . . . A 70 ALA CA . 11560 1 849 . 1 1 70 70 ALA HA H 1 3.845 0.030 . 1 . . . A 70 ALA HA . 11560 1 850 . 1 1 70 70 ALA CB C 13 19.912 0.300 . 1 . . . A 70 ALA CB . 11560 1 851 . 1 1 70 70 ALA HB1 H 1 1.742 0.030 . 1 . . . A 70 ALA HB1 . 11560 1 852 . 1 1 70 70 ALA HB2 H 1 1.742 0.030 . 1 . . . A 70 ALA HB2 . 11560 1 853 . 1 1 70 70 ALA HB3 H 1 1.742 0.030 . 1 . . . A 70 ALA HB3 . 11560 1 854 . 1 1 70 70 ALA C C 13 179.932 0.300 . 1 . . . A 70 ALA C . 11560 1 855 . 1 1 71 71 LYS N N 15 113.966 0.300 . 1 . . . A 71 LYS N . 11560 1 856 . 1 1 71 71 LYS H H 1 7.117 0.030 . 1 . . . A 71 LYS H . 11560 1 857 . 1 1 71 71 LYS CA C 13 57.770 0.300 . 1 . . . A 71 LYS CA . 11560 1 858 . 1 1 71 71 LYS HA H 1 4.006 0.030 . 1 . . . A 71 LYS HA . 11560 1 859 . 1 1 71 71 LYS CB C 13 31.633 0.300 . 1 . . . A 71 LYS CB . 11560 1 860 . 1 1 71 71 LYS HB3 H 1 1.725 0.030 . 1 . . . A 71 LYS HB3 . 11560 1 861 . 1 1 71 71 LYS HB2 H 1 1.725 0.030 . 1 . . . A 71 LYS HB2 . 11560 1 862 . 1 1 71 71 LYS CG C 13 24.508 0.300 . 1 . . . A 71 LYS CG . 11560 1 863 . 1 1 71 71 LYS HG3 H 1 1.291 0.030 . 2 . . . A 71 LYS HG3 . 11560 1 864 . 1 1 71 71 LYS HG2 H 1 1.217 0.030 . 2 . . . A 71 LYS HG2 . 11560 1 865 . 1 1 71 71 LYS CD C 13 28.666 0.300 . 1 . . . A 71 LYS CD . 11560 1 866 . 1 1 71 71 LYS HD3 H 1 1.479 0.030 . 1 . . . A 71 LYS HD3 . 11560 1 867 . 1 1 71 71 LYS HD2 H 1 1.479 0.030 . 1 . . . A 71 LYS HD2 . 11560 1 868 . 1 1 71 71 LYS CE C 13 41.883 0.300 . 1 . . . A 71 LYS CE . 11560 1 869 . 1 1 71 71 LYS HE3 H 1 2.725 0.030 . 2 . . . A 71 LYS HE3 . 11560 1 870 . 1 1 71 71 LYS HE2 H 1 2.587 0.030 . 2 . . . A 71 LYS HE2 . 11560 1 871 . 1 1 71 71 LYS C C 13 176.584 0.300 . 1 . . . A 71 LYS C . 11560 1 872 . 1 1 72 72 ALA N N 15 124.132 0.300 . 1 . . . A 72 ALA N . 11560 1 873 . 1 1 72 72 ALA H H 1 7.632 0.030 . 1 . . . A 72 ALA H . 11560 1 874 . 1 1 72 72 ALA CA C 13 50.756 0.300 . 1 . . . A 72 ALA CA . 11560 1 875 . 1 1 72 72 ALA HA H 1 4.723 0.030 . 1 . . . A 72 ALA HA . 11560 1 876 . 1 1 72 72 ALA CB C 13 18.508 0.300 . 1 . . . A 72 ALA CB . 11560 1 877 . 1 1 72 72 ALA HB1 H 1 1.490 0.030 . 1 . . . A 72 ALA HB1 . 11560 1 878 . 1 1 72 72 ALA HB2 H 1 1.490 0.030 . 1 . . . A 72 ALA HB2 . 11560 1 879 . 1 1 72 72 ALA HB3 H 1 1.490 0.030 . 1 . . . A 72 ALA HB3 . 11560 1 880 . 1 1 72 72 ALA C C 13 177.394 0.300 . 1 . . . A 72 ALA C . 11560 1 881 . 1 1 73 73 ARG N N 15 115.538 0.300 . 1 . . . A 73 ARG N . 11560 1 882 . 1 1 73 73 ARG H H 1 8.126 0.030 . 1 . . . A 73 ARG H . 11560 1 883 . 1 1 73 73 ARG CA C 13 57.766 0.300 . 1 . . . A 73 ARG CA . 11560 1 884 . 1 1 73 73 ARG HA H 1 3.708 0.030 . 1 . . . A 73 ARG HA . 11560 1 885 . 1 1 73 73 ARG CB C 13 26.800 0.300 . 1 . . . A 73 ARG CB . 11560 1 886 . 1 1 73 73 ARG HB3 H 1 2.185 0.030 . 2 . . . A 73 ARG HB3 . 11560 1 887 . 1 1 73 73 ARG HB2 H 1 2.065 0.030 . 2 . . . A 73 ARG HB2 . 11560 1 888 . 1 1 73 73 ARG CG C 13 27.466 0.300 . 1 . . . A 73 ARG CG . 11560 1 889 . 1 1 73 73 ARG HG3 H 1 1.544 0.030 . 1 . . . A 73 ARG HG3 . 11560 1 890 . 1 1 73 73 ARG HG2 H 1 1.544 0.030 . 1 . . . A 73 ARG HG2 . 11560 1 891 . 1 1 73 73 ARG CD C 13 43.646 0.300 . 1 . . . A 73 ARG CD . 11560 1 892 . 1 1 73 73 ARG HD3 H 1 3.215 0.030 . 2 . . . A 73 ARG HD3 . 11560 1 893 . 1 1 73 73 ARG HD2 H 1 3.184 0.030 . 2 . . . A 73 ARG HD2 . 11560 1 894 . 1 1 73 73 ARG NE N 15 84.261 0.300 . 1 . . . A 73 ARG NE . 11560 1 895 . 1 1 73 73 ARG HE H 1 7.308 0.030 . 1 . . . A 73 ARG HE . 11560 1 896 . 1 1 73 73 ARG C C 13 174.948 0.300 . 1 . . . A 73 ARG C . 11560 1 897 . 1 1 74 74 GLY N N 15 103.060 0.300 . 1 . . . A 74 GLY N . 11560 1 898 . 1 1 74 74 GLY H H 1 8.324 0.030 . 1 . . . A 74 GLY H . 11560 1 899 . 1 1 74 74 GLY CA C 13 44.990 0.300 . 1 . . . A 74 GLY CA . 11560 1 900 . 1 1 74 74 GLY HA3 H 1 4.453 0.030 . 2 . . . A 74 GLY HA3 . 11560 1 901 . 1 1 74 74 GLY HA2 H 1 3.778 0.030 . 2 . . . A 74 GLY HA2 . 11560 1 902 . 1 1 74 74 GLY C C 13 174.007 0.300 . 1 . . . A 74 GLY C . 11560 1 903 . 1 1 75 75 ASP N N 15 119.282 0.300 . 1 . . . A 75 ASP N . 11560 1 904 . 1 1 75 75 ASP H H 1 7.234 0.030 . 1 . . . A 75 ASP H . 11560 1 905 . 1 1 75 75 ASP CA C 13 55.931 0.300 . 1 . . . A 75 ASP CA . 11560 1 906 . 1 1 75 75 ASP HA H 1 4.800 0.030 . 1 . . . A 75 ASP HA . 11560 1 907 . 1 1 75 75 ASP CB C 13 42.203 0.300 . 1 . . . A 75 ASP CB . 11560 1 908 . 1 1 75 75 ASP HB3 H 1 2.865 0.030 . 1 . . . A 75 ASP HB3 . 11560 1 909 . 1 1 75 75 ASP HB2 H 1 2.865 0.030 . 1 . . . A 75 ASP HB2 . 11560 1 910 . 1 1 75 75 ASP C C 13 175.494 0.300 . 1 . . . A 75 ASP C . 11560 1 911 . 1 1 76 76 LEU N N 15 125.520 0.300 . 1 . . . A 76 LEU N . 11560 1 912 . 1 1 76 76 LEU H H 1 8.790 0.030 . 1 . . . A 76 LEU H . 11560 1 913 . 1 1 76 76 LEU CA C 13 54.453 0.300 . 1 . . . A 76 LEU CA . 11560 1 914 . 1 1 76 76 LEU HA H 1 4.509 0.030 . 1 . . . A 76 LEU HA . 11560 1 915 . 1 1 76 76 LEU CB C 13 44.251 0.300 . 1 . . . A 76 LEU CB . 11560 1 916 . 1 1 76 76 LEU HB3 H 1 1.509 0.030 . 2 . . . A 76 LEU HB3 . 11560 1 917 . 1 1 76 76 LEU HB2 H 1 2.013 0.030 . 2 . . . A 76 LEU HB2 . 11560 1 918 . 1 1 76 76 LEU CG C 13 26.401 0.300 . 1 . . . A 76 LEU CG . 11560 1 919 . 1 1 76 76 LEU HG H 1 1.752 0.030 . 1 . . . A 76 LEU HG . 11560 1 920 . 1 1 76 76 LEU CD1 C 13 26.405 0.300 . 2 . . . A 76 LEU CD1 . 11560 1 921 . 1 1 76 76 LEU HD11 H 1 0.249 0.030 . 2 . . . A 76 LEU HD11 . 11560 1 922 . 1 1 76 76 LEU HD12 H 1 0.249 0.030 . 2 . . . A 76 LEU HD12 . 11560 1 923 . 1 1 76 76 LEU HD13 H 1 0.249 0.030 . 2 . . . A 76 LEU HD13 . 11560 1 924 . 1 1 76 76 LEU CD2 C 13 22.910 0.300 . 2 . . . A 76 LEU CD2 . 11560 1 925 . 1 1 76 76 LEU HD21 H 1 0.681 0.030 . 2 . . . A 76 LEU HD21 . 11560 1 926 . 1 1 76 76 LEU HD22 H 1 0.681 0.030 . 2 . . . A 76 LEU HD22 . 11560 1 927 . 1 1 76 76 LEU HD23 H 1 0.681 0.030 . 2 . . . A 76 LEU HD23 . 11560 1 928 . 1 1 76 76 LEU C C 13 178.935 0.300 . 1 . . . A 76 LEU C . 11560 1 929 . 1 1 77 77 GLY N N 15 108.830 0.300 . 1 . . . A 77 GLY N . 11560 1 930 . 1 1 77 77 GLY H H 1 8.329 0.030 . 1 . . . A 77 GLY H . 11560 1 931 . 1 1 77 77 GLY CA C 13 44.752 0.300 . 1 . . . A 77 GLY CA . 11560 1 932 . 1 1 77 77 GLY HA3 H 1 4.288 0.030 . 2 . . . A 77 GLY HA3 . 11560 1 933 . 1 1 77 77 GLY HA2 H 1 3.622 0.030 . 2 . . . A 77 GLY HA2 . 11560 1 934 . 1 1 77 77 GLY C C 13 171.150 0.300 . 1 . . . A 77 GLY C . 11560 1 935 . 1 1 78 78 ALA N N 15 119.413 0.300 . 1 . . . A 78 ALA N . 11560 1 936 . 1 1 78 78 ALA H H 1 8.135 0.030 . 1 . . . A 78 ALA H . 11560 1 937 . 1 1 78 78 ALA CA C 13 50.464 0.300 . 1 . . . A 78 ALA CA . 11560 1 938 . 1 1 78 78 ALA HA H 1 5.268 0.030 . 1 . . . A 78 ALA HA . 11560 1 939 . 1 1 78 78 ALA CB C 13 20.180 0.300 . 1 . . . A 78 ALA CB . 11560 1 940 . 1 1 78 78 ALA HB1 H 1 1.157 0.030 . 1 . . . A 78 ALA HB1 . 11560 1 941 . 1 1 78 78 ALA HB2 H 1 1.157 0.030 . 1 . . . A 78 ALA HB2 . 11560 1 942 . 1 1 78 78 ALA HB3 H 1 1.157 0.030 . 1 . . . A 78 ALA HB3 . 11560 1 943 . 1 1 78 78 ALA C C 13 179.029 0.300 . 1 . . . A 78 ALA C . 11560 1 944 . 1 1 79 79 PHE N N 15 118.076 0.300 . 1 . . . A 79 PHE N . 11560 1 945 . 1 1 79 79 PHE H H 1 8.964 0.030 . 1 . . . A 79 PHE H . 11560 1 946 . 1 1 79 79 PHE CA C 13 56.092 0.300 . 1 . . . A 79 PHE CA . 11560 1 947 . 1 1 79 79 PHE HA H 1 5.098 0.030 . 1 . . . A 79 PHE HA . 11560 1 948 . 1 1 79 79 PHE CB C 13 41.093 0.300 . 1 . . . A 79 PHE CB . 11560 1 949 . 1 1 79 79 PHE HB3 H 1 3.183 0.030 . 1 . . . A 79 PHE HB3 . 11560 1 950 . 1 1 79 79 PHE HB2 H 1 3.183 0.030 . 1 . . . A 79 PHE HB2 . 11560 1 951 . 1 1 79 79 PHE CD1 C 13 134.126 0.300 . 1 . . . A 79 PHE CD1 . 11560 1 952 . 1 1 79 79 PHE HD1 H 1 7.281 0.030 . 1 . . . A 79 PHE HD1 . 11560 1 953 . 1 1 79 79 PHE CD2 C 13 134.126 0.300 . 1 . . . A 79 PHE CD2 . 11560 1 954 . 1 1 79 79 PHE HD2 H 1 7.281 0.030 . 1 . . . A 79 PHE HD2 . 11560 1 955 . 1 1 79 79 PHE CE1 C 13 129.786 0.300 . 1 . . . A 79 PHE CE1 . 11560 1 956 . 1 1 79 79 PHE HE1 H 1 7.361 0.030 . 1 . . . A 79 PHE HE1 . 11560 1 957 . 1 1 79 79 PHE CE2 C 13 129.786 0.300 . 1 . . . A 79 PHE CE2 . 11560 1 958 . 1 1 79 79 PHE HE2 H 1 7.361 0.030 . 1 . . . A 79 PHE HE2 . 11560 1 959 . 1 1 79 79 PHE CZ C 13 129.853 0.300 . 1 . . . A 79 PHE CZ . 11560 1 960 . 1 1 79 79 PHE HZ H 1 7.137 0.030 . 1 . . . A 79 PHE HZ . 11560 1 961 . 1 1 79 79 PHE C C 13 172.824 0.300 . 1 . . . A 79 PHE C . 11560 1 962 . 1 1 80 80 SER N N 15 113.958 0.300 . 1 . . . A 80 SER N . 11560 1 963 . 1 1 80 80 SER H H 1 8.474 0.030 . 1 . . . A 80 SER H . 11560 1 964 . 1 1 80 80 SER CA C 13 56.671 0.300 . 1 . . . A 80 SER CA . 11560 1 965 . 1 1 80 80 SER HA H 1 5.381 0.030 . 1 . . . A 80 SER HA . 11560 1 966 . 1 1 80 80 SER CB C 13 66.596 0.300 . 1 . . . A 80 SER CB . 11560 1 967 . 1 1 80 80 SER HB3 H 1 4.101 0.030 . 2 . . . A 80 SER HB3 . 11560 1 968 . 1 1 80 80 SER HB2 H 1 3.999 0.030 . 2 . . . A 80 SER HB2 . 11560 1 969 . 1 1 80 80 SER C C 13 175.113 0.300 . 1 . . . A 80 SER C . 11560 1 970 . 1 1 81 81 ARG N N 15 121.420 0.300 . 1 . . . A 81 ARG N . 11560 1 971 . 1 1 81 81 ARG H H 1 8.901 0.030 . 1 . . . A 81 ARG H . 11560 1 972 . 1 1 81 81 ARG CA C 13 58.727 0.300 . 1 . . . A 81 ARG CA . 11560 1 973 . 1 1 81 81 ARG HA H 1 3.966 0.030 . 1 . . . A 81 ARG HA . 11560 1 974 . 1 1 81 81 ARG CB C 13 29.916 0.300 . 1 . . . A 81 ARG CB . 11560 1 975 . 1 1 81 81 ARG HB3 H 1 1.625 0.030 . 2 . . . A 81 ARG HB3 . 11560 1 976 . 1 1 81 81 ARG HB2 H 1 1.553 0.030 . 2 . . . A 81 ARG HB2 . 11560 1 977 . 1 1 81 81 ARG CG C 13 28.998 0.300 . 1 . . . A 81 ARG CG . 11560 1 978 . 1 1 81 81 ARG HG3 H 1 1.065 0.030 . 2 . . . A 81 ARG HG3 . 11560 1 979 . 1 1 81 81 ARG HG2 H 1 0.629 0.030 . 2 . . . A 81 ARG HG2 . 11560 1 980 . 1 1 81 81 ARG CD C 13 43.396 0.300 . 1 . . . A 81 ARG CD . 11560 1 981 . 1 1 81 81 ARG HD3 H 1 2.731 0.030 . 1 . . . A 81 ARG HD3 . 11560 1 982 . 1 1 81 81 ARG HD2 H 1 2.731 0.030 . 1 . . . A 81 ARG HD2 . 11560 1 983 . 1 1 81 81 ARG NE N 15 85.432 0.300 . 1 . . . A 81 ARG NE . 11560 1 984 . 1 1 81 81 ARG HE H 1 7.553 0.030 . 1 . . . A 81 ARG HE . 11560 1 985 . 1 1 81 81 ARG C C 13 177.868 0.300 . 1 . . . A 81 ARG C . 11560 1 986 . 1 1 82 82 GLY N N 15 112.810 0.300 . 1 . . . A 82 GLY N . 11560 1 987 . 1 1 82 82 GLY H H 1 10.357 0.030 . 1 . . . A 82 GLY H . 11560 1 988 . 1 1 82 82 GLY CA C 13 45.335 0.300 . 1 . . . A 82 GLY CA . 11560 1 989 . 1 1 82 82 GLY HA3 H 1 4.373 0.030 . 2 . . . A 82 GLY HA3 . 11560 1 990 . 1 1 82 82 GLY HA2 H 1 3.814 0.030 . 2 . . . A 82 GLY HA2 . 11560 1 991 . 1 1 82 82 GLY C C 13 174.591 0.300 . 1 . . . A 82 GLY C . 11560 1 992 . 1 1 83 83 GLN N N 15 119.180 0.300 . 1 . . . A 83 GLN N . 11560 1 993 . 1 1 83 83 GLN H H 1 7.913 0.030 . 1 . . . A 83 GLN H . 11560 1 994 . 1 1 83 83 GLN CA C 13 58.048 0.300 . 1 . . . A 83 GLN CA . 11560 1 995 . 1 1 83 83 GLN HA H 1 4.446 0.030 . 1 . . . A 83 GLN HA . 11560 1 996 . 1 1 83 83 GLN CB C 13 31.902 0.300 . 1 . . . A 83 GLN CB . 11560 1 997 . 1 1 83 83 GLN HB3 H 1 2.302 0.030 . 2 . . . A 83 GLN HB3 . 11560 1 998 . 1 1 83 83 GLN HB2 H 1 2.141 0.030 . 2 . . . A 83 GLN HB2 . 11560 1 999 . 1 1 83 83 GLN CG C 13 35.051 0.300 . 1 . . . A 83 GLN CG . 11560 1 1000 . 1 1 83 83 GLN HG3 H 1 2.405 0.030 . 2 . . . A 83 GLN HG3 . 11560 1 1001 . 1 1 83 83 GLN HG2 H 1 2.349 0.030 . 2 . . . A 83 GLN HG2 . 11560 1 1002 . 1 1 83 83 GLN NE2 N 15 112.152 0.300 . 1 . . . A 83 GLN NE2 . 11560 1 1003 . 1 1 83 83 GLN HE22 H 1 7.593 0.030 . 2 . . . A 83 GLN HE22 . 11560 1 1004 . 1 1 83 83 GLN HE21 H 1 7.025 0.030 . 2 . . . A 83 GLN HE21 . 11560 1 1005 . 1 1 83 83 GLN C C 13 176.210 0.300 . 1 . . . A 83 GLN C . 11560 1 1006 . 1 1 84 84 MET N N 15 118.364 0.300 . 1 . . . A 84 MET N . 11560 1 1007 . 1 1 84 84 MET H H 1 9.108 0.030 . 1 . . . A 84 MET H . 11560 1 1008 . 1 1 84 84 MET CA C 13 52.349 0.300 . 1 . . . A 84 MET CA . 11560 1 1009 . 1 1 84 84 MET HA H 1 4.615 0.030 . 1 . . . A 84 MET HA . 11560 1 1010 . 1 1 84 84 MET CB C 13 33.309 0.300 . 1 . . . A 84 MET CB . 11560 1 1011 . 1 1 84 84 MET HB3 H 1 1.829 0.030 . 2 . . . A 84 MET HB3 . 11560 1 1012 . 1 1 84 84 MET HB2 H 1 1.728 0.030 . 2 . . . A 84 MET HB2 . 11560 1 1013 . 1 1 84 84 MET CG C 13 32.966 0.300 . 1 . . . A 84 MET CG . 11560 1 1014 . 1 1 84 84 MET HG3 H 1 1.301 0.030 . 1 . . . A 84 MET HG3 . 11560 1 1015 . 1 1 84 84 MET HG2 H 1 1.301 0.030 . 1 . . . A 84 MET HG2 . 11560 1 1016 . 1 1 84 84 MET CE C 13 17.693 0.300 . 1 . . . A 84 MET CE . 11560 1 1017 . 1 1 84 84 MET HE1 H 1 1.231 0.030 . 1 . . . A 84 MET HE1 . 11560 1 1018 . 1 1 84 84 MET HE2 H 1 1.231 0.030 . 1 . . . A 84 MET HE2 . 11560 1 1019 . 1 1 84 84 MET HE3 H 1 1.231 0.030 . 1 . . . A 84 MET HE3 . 11560 1 1020 . 1 1 84 84 MET C C 13 175.634 0.300 . 1 . . . A 84 MET C . 11560 1 1021 . 1 1 85 85 GLN N N 15 118.539 0.300 . 1 . . . A 85 GLN N . 11560 1 1022 . 1 1 85 85 GLN H H 1 8.490 0.030 . 1 . . . A 85 GLN H . 11560 1 1023 . 1 1 85 85 GLN CA C 13 57.115 0.300 . 1 . . . A 85 GLN CA . 11560 1 1024 . 1 1 85 85 GLN HA H 1 4.231 0.030 . 1 . . . A 85 GLN HA . 11560 1 1025 . 1 1 85 85 GLN CB C 13 30.153 0.300 . 1 . . . A 85 GLN CB . 11560 1 1026 . 1 1 85 85 GLN HB3 H 1 2.311 0.030 . 2 . . . A 85 GLN HB3 . 11560 1 1027 . 1 1 85 85 GLN HB2 H 1 1.970 0.030 . 2 . . . A 85 GLN HB2 . 11560 1 1028 . 1 1 85 85 GLN CG C 13 34.995 0.300 . 1 . . . A 85 GLN CG . 11560 1 1029 . 1 1 85 85 GLN HG3 H 1 2.559 0.030 . 1 . . . A 85 GLN HG3 . 11560 1 1030 . 1 1 85 85 GLN HG2 H 1 2.559 0.030 . 1 . . . A 85 GLN HG2 . 11560 1 1031 . 1 1 85 85 GLN NE2 N 15 112.114 0.300 . 1 . . . A 85 GLN NE2 . 11560 1 1032 . 1 1 85 85 GLN HE22 H 1 7.593 0.030 . 2 . . . A 85 GLN HE22 . 11560 1 1033 . 1 1 85 85 GLN HE21 H 1 7.055 0.030 . 2 . . . A 85 GLN HE21 . 11560 1 1034 . 1 1 85 85 GLN C C 13 178.702 0.300 . 1 . . . A 85 GLN C . 11560 1 1035 . 1 1 86 86 LYS N N 15 126.271 0.300 . 1 . . . A 86 LYS N . 11560 1 1036 . 1 1 86 86 LYS H H 1 9.210 0.030 . 1 . . . A 86 LYS H . 11560 1 1037 . 1 1 86 86 LYS CA C 13 61.205 0.300 . 1 . . . A 86 LYS CA . 11560 1 1038 . 1 1 86 86 LYS HA H 1 4.231 0.030 . 1 . . . A 86 LYS HA . 11560 1 1039 . 1 1 86 86 LYS CB C 13 30.126 0.300 . 1 . . . A 86 LYS CB . 11560 1 1040 . 1 1 86 86 LYS HB3 H 1 2.090 0.030 . 2 . . . A 86 LYS HB3 . 11560 1 1041 . 1 1 86 86 LYS HB2 H 1 1.970 0.030 . 2 . . . A 86 LYS HB2 . 11560 1 1042 . 1 1 86 86 LYS CG C 13 24.658 0.300 . 1 . . . A 86 LYS CG . 11560 1 1043 . 1 1 86 86 LYS HG3 H 1 1.547 0.030 . 2 . . . A 86 LYS HG3 . 11560 1 1044 . 1 1 86 86 LYS HG2 H 1 1.498 0.030 . 2 . . . A 86 LYS HG2 . 11560 1 1045 . 1 1 86 86 LYS CD C 13 28.590 0.300 . 1 . . . A 86 LYS CD . 11560 1 1046 . 1 1 86 86 LYS HD3 H 1 1.804 0.030 . 2 . . . A 86 LYS HD3 . 11560 1 1047 . 1 1 86 86 LYS HD2 H 1 1.667 0.030 . 2 . . . A 86 LYS HD2 . 11560 1 1048 . 1 1 86 86 LYS CE C 13 42.217 0.300 . 1 . . . A 86 LYS CE . 11560 1 1049 . 1 1 86 86 LYS HE3 H 1 3.077 0.030 . 1 . . . A 86 LYS HE3 . 11560 1 1050 . 1 1 86 86 LYS HE2 H 1 3.077 0.030 . 1 . . . A 86 LYS HE2 . 11560 1 1051 . 1 1 87 87 PRO CA C 13 65.787 0.300 . 1 . . . A 87 PRO CA . 11560 1 1052 . 1 1 87 87 PRO HA H 1 4.568 0.030 . 1 . . . A 87 PRO HA . 11560 1 1053 . 1 1 87 87 PRO CB C 13 31.229 0.300 . 1 . . . A 87 PRO CB . 11560 1 1054 . 1 1 87 87 PRO HB2 H 1 2.582 0.030 . 2 . . . A 87 PRO HB2 . 11560 1 1055 . 1 1 87 87 PRO HB3 H 1 1.821 0.030 . 2 . . . A 87 PRO HB3 . 11560 1 1056 . 1 1 87 87 PRO CG C 13 29.314 0.300 . 1 . . . A 87 PRO CG . 11560 1 1057 . 1 1 87 87 PRO HG3 H 1 2.269 0.030 . 1 . . . A 87 PRO HG3 . 11560 1 1058 . 1 1 87 87 PRO HG2 H 1 2.269 0.030 . 1 . . . A 87 PRO HG2 . 11560 1 1059 . 1 1 87 87 PRO CD C 13 49.956 0.300 . 1 . . . A 87 PRO CD . 11560 1 1060 . 1 1 87 87 PRO HD3 H 1 3.941 0.030 . 2 . . . A 87 PRO HD3 . 11560 1 1061 . 1 1 87 87 PRO HD2 H 1 3.699 0.030 . 2 . . . A 87 PRO HD2 . 11560 1 1062 . 1 1 87 87 PRO C C 13 180.150 0.300 . 1 . . . A 87 PRO C . 11560 1 1063 . 1 1 88 88 PHE N N 15 116.470 0.300 . 1 . . . A 88 PHE N . 11560 1 1064 . 1 1 88 88 PHE H H 1 6.996 0.030 . 1 . . . A 88 PHE H . 11560 1 1065 . 1 1 88 88 PHE CA C 13 60.789 0.300 . 1 . . . A 88 PHE CA . 11560 1 1066 . 1 1 88 88 PHE HA H 1 3.665 0.030 . 1 . . . A 88 PHE HA . 11560 1 1067 . 1 1 88 88 PHE CB C 13 40.506 0.300 . 1 . . . A 88 PHE CB . 11560 1 1068 . 1 1 88 88 PHE HB3 H 1 3.386 0.030 . 2 . . . A 88 PHE HB3 . 11560 1 1069 . 1 1 88 88 PHE HB2 H 1 2.409 0.030 . 2 . . . A 88 PHE HB2 . 11560 1 1070 . 1 1 88 88 PHE CD1 C 13 130.324 0.300 . 1 . . . A 88 PHE CD1 . 11560 1 1071 . 1 1 88 88 PHE HD1 H 1 6.085 0.030 . 1 . . . A 88 PHE HD1 . 11560 1 1072 . 1 1 88 88 PHE CD2 C 13 130.324 0.300 . 1 . . . A 88 PHE CD2 . 11560 1 1073 . 1 1 88 88 PHE HD2 H 1 6.085 0.030 . 1 . . . A 88 PHE HD2 . 11560 1 1074 . 1 1 88 88 PHE CE1 C 13 131.678 0.300 . 1 . . . A 88 PHE CE1 . 11560 1 1075 . 1 1 88 88 PHE HE1 H 1 6.994 0.030 . 1 . . . A 88 PHE HE1 . 11560 1 1076 . 1 1 88 88 PHE CE2 C 13 131.678 0.300 . 1 . . . A 88 PHE CE2 . 11560 1 1077 . 1 1 88 88 PHE HE2 H 1 6.994 0.030 . 1 . . . A 88 PHE HE2 . 11560 1 1078 . 1 1 88 88 PHE CZ C 13 129.255 0.300 . 1 . . . A 88 PHE CZ . 11560 1 1079 . 1 1 88 88 PHE HZ H 1 6.588 0.030 . 1 . . . A 88 PHE HZ . 11560 1 1080 . 1 1 88 88 PHE C C 13 178.266 0.300 . 1 . . . A 88 PHE C . 11560 1 1081 . 1 1 89 89 GLU N N 15 123.079 0.300 . 1 . . . A 89 GLU N . 11560 1 1082 . 1 1 89 89 GLU H H 1 8.744 0.030 . 1 . . . A 89 GLU H . 11560 1 1083 . 1 1 89 89 GLU CA C 13 60.451 0.300 . 1 . . . A 89 GLU CA . 11560 1 1084 . 1 1 89 89 GLU HA H 1 4.095 0.030 . 1 . . . A 89 GLU HA . 11560 1 1085 . 1 1 89 89 GLU CB C 13 30.691 0.300 . 1 . . . A 89 GLU CB . 11560 1 1086 . 1 1 89 89 GLU HB3 H 1 2.356 0.030 . 1 . . . A 89 GLU HB3 . 11560 1 1087 . 1 1 89 89 GLU HB2 H 1 2.356 0.030 . 1 . . . A 89 GLU HB2 . 11560 1 1088 . 1 1 89 89 GLU CG C 13 37.447 0.300 . 1 . . . A 89 GLU CG . 11560 1 1089 . 1 1 89 89 GLU HG3 H 1 2.474 0.030 . 2 . . . A 89 GLU HG3 . 11560 1 1090 . 1 1 89 89 GLU HG2 H 1 2.272 0.030 . 2 . . . A 89 GLU HG2 . 11560 1 1091 . 1 1 89 89 GLU C C 13 177.565 0.300 . 1 . . . A 89 GLU C . 11560 1 1092 . 1 1 90 90 ASP N N 15 118.991 0.300 . 1 . . . A 90 ASP N . 11560 1 1093 . 1 1 90 90 ASP H H 1 9.183 0.030 . 1 . . . A 90 ASP H . 11560 1 1094 . 1 1 90 90 ASP CA C 13 57.402 0.300 . 1 . . . A 90 ASP CA . 11560 1 1095 . 1 1 90 90 ASP HA H 1 4.461 0.030 . 1 . . . A 90 ASP HA . 11560 1 1096 . 1 1 90 90 ASP CB C 13 39.665 0.300 . 1 . . . A 90 ASP CB . 11560 1 1097 . 1 1 90 90 ASP HB3 H 1 2.690 0.030 . 2 . . . A 90 ASP HB3 . 11560 1 1098 . 1 1 90 90 ASP HB2 H 1 2.600 0.030 . 2 . . . A 90 ASP HB2 . 11560 1 1099 . 1 1 90 90 ASP C C 13 179.356 0.300 . 1 . . . A 90 ASP C . 11560 1 1100 . 1 1 91 91 ALA N N 15 119.098 0.300 . 1 . . . A 91 ALA N . 11560 1 1101 . 1 1 91 91 ALA H H 1 7.133 0.030 . 1 . . . A 91 ALA H . 11560 1 1102 . 1 1 91 91 ALA CA C 13 54.537 0.300 . 1 . . . A 91 ALA CA . 11560 1 1103 . 1 1 91 91 ALA HA H 1 4.167 0.030 . 1 . . . A 91 ALA HA . 11560 1 1104 . 1 1 91 91 ALA CB C 13 20.072 0.300 . 1 . . . A 91 ALA CB . 11560 1 1105 . 1 1 91 91 ALA HB1 H 1 1.355 0.030 . 1 . . . A 91 ALA HB1 . 11560 1 1106 . 1 1 91 91 ALA HB2 H 1 1.355 0.030 . 1 . . . A 91 ALA HB2 . 11560 1 1107 . 1 1 91 91 ALA HB3 H 1 1.355 0.030 . 1 . . . A 91 ALA HB3 . 11560 1 1108 . 1 1 91 91 ALA C C 13 179.698 0.300 . 1 . . . A 91 ALA C . 11560 1 1109 . 1 1 92 92 SER N N 15 113.973 0.300 . 1 . . . A 92 SER N . 11560 1 1110 . 1 1 92 92 SER H H 1 7.930 0.030 . 1 . . . A 92 SER H . 11560 1 1111 . 1 1 92 92 SER CA C 13 63.552 0.300 . 1 . . . A 92 SER CA . 11560 1 1112 . 1 1 92 92 SER HA H 1 4.067 0.030 . 1 . . . A 92 SER HA . 11560 1 1113 . 1 1 92 92 SER CB C 13 63.449 0.300 . 1 . . . A 92 SER CB . 11560 1 1114 . 1 1 92 92 SER HB3 H 1 3.855 0.030 . 2 . . . A 92 SER HB3 . 11560 1 1115 . 1 1 92 92 SER HB2 H 1 3.578 0.030 . 2 . . . A 92 SER HB2 . 11560 1 1116 . 1 1 92 92 SER C C 13 174.933 0.300 . 1 . . . A 92 SER C . 11560 1 1117 . 1 1 93 93 PHE N N 15 115.179 0.300 . 1 . . . A 93 PHE N . 11560 1 1118 . 1 1 93 93 PHE H H 1 8.262 0.030 . 1 . . . A 93 PHE H . 11560 1 1119 . 1 1 93 93 PHE CA C 13 61.392 0.300 . 1 . . . A 93 PHE CA . 11560 1 1120 . 1 1 93 93 PHE HA H 1 3.876 0.030 . 1 . . . A 93 PHE HA . 11560 1 1121 . 1 1 93 93 PHE CB C 13 38.969 0.300 . 1 . . . A 93 PHE CB . 11560 1 1122 . 1 1 93 93 PHE HB3 H 1 3.038 0.030 . 2 . . . A 93 PHE HB3 . 11560 1 1123 . 1 1 93 93 PHE HB2 H 1 2.922 0.030 . 2 . . . A 93 PHE HB2 . 11560 1 1124 . 1 1 93 93 PHE CD2 C 13 131.552 0.300 . 1 . . . A 93 PHE CD2 . 11560 1 1125 . 1 1 93 93 PHE HD2 H 1 7.470 0.030 . 1 . . . A 93 PHE HD2 . 11560 1 1126 . 1 1 93 93 PHE CD1 C 13 131.552 0.300 . 1 . . . A 93 PHE CD1 . 11560 1 1127 . 1 1 93 93 PHE HD1 H 1 7.470 0.030 . 1 . . . A 93 PHE HD1 . 11560 1 1128 . 1 1 93 93 PHE CE2 C 13 130.930 0.300 . 1 . . . A 93 PHE CE2 . 11560 1 1129 . 1 1 93 93 PHE HE2 H 1 7.089 0.030 . 1 . . . A 93 PHE HE2 . 11560 1 1130 . 1 1 93 93 PHE CE1 C 13 130.930 0.300 . 1 . . . A 93 PHE CE1 . 11560 1 1131 . 1 1 93 93 PHE HE1 H 1 7.089 0.030 . 1 . . . A 93 PHE HE1 . 11560 1 1132 . 1 1 93 93 PHE CZ C 13 129.726 0.300 . 1 . . . A 93 PHE CZ . 11560 1 1133 . 1 1 93 93 PHE HZ H 1 7.187 0.030 . 1 . . . A 93 PHE HZ . 11560 1 1134 . 1 1 93 93 PHE C C 13 175.883 0.300 . 1 . . . A 93 PHE C . 11560 1 1135 . 1 1 94 94 ALA N N 15 119.145 0.300 . 1 . . . A 94 ALA N . 11560 1 1136 . 1 1 94 94 ALA H H 1 6.988 0.030 . 1 . . . A 94 ALA H . 11560 1 1137 . 1 1 94 94 ALA CA C 13 52.162 0.300 . 1 . . . A 94 ALA CA . 11560 1 1138 . 1 1 94 94 ALA HA H 1 4.440 0.030 . 1 . . . A 94 ALA HA . 11560 1 1139 . 1 1 94 94 ALA CB C 13 19.702 0.300 . 1 . . . A 94 ALA CB . 11560 1 1140 . 1 1 94 94 ALA HB1 H 1 1.492 0.030 . 1 . . . A 94 ALA HB1 . 11560 1 1141 . 1 1 94 94 ALA HB2 H 1 1.492 0.030 . 1 . . . A 94 ALA HB2 . 11560 1 1142 . 1 1 94 94 ALA HB3 H 1 1.492 0.030 . 1 . . . A 94 ALA HB3 . 11560 1 1143 . 1 1 94 94 ALA C C 13 177.985 0.300 . 1 . . . A 94 ALA C . 11560 1 1144 . 1 1 95 95 LEU N N 15 120.076 0.300 . 1 . . . A 95 LEU N . 11560 1 1145 . 1 1 95 95 LEU H H 1 6.943 0.030 . 1 . . . A 95 LEU H . 11560 1 1146 . 1 1 95 95 LEU CA C 13 54.663 0.300 . 1 . . . A 95 LEU CA . 11560 1 1147 . 1 1 95 95 LEU HA H 1 4.262 0.030 . 1 . . . A 95 LEU HA . 11560 1 1148 . 1 1 95 95 LEU CB C 13 43.055 0.300 . 1 . . . A 95 LEU CB . 11560 1 1149 . 1 1 95 95 LEU HB3 H 1 1.769 0.030 . 2 . . . A 95 LEU HB3 . 11560 1 1150 . 1 1 95 95 LEU HB2 H 1 1.515 0.030 . 2 . . . A 95 LEU HB2 . 11560 1 1151 . 1 1 95 95 LEU CG C 13 25.617 0.300 . 1 . . . A 95 LEU CG . 11560 1 1152 . 1 1 95 95 LEU HG H 1 2.113 0.030 . 1 . . . A 95 LEU HG . 11560 1 1153 . 1 1 95 95 LEU CD1 C 13 26.357 0.300 . 2 . . . A 95 LEU CD1 . 11560 1 1154 . 1 1 95 95 LEU HD11 H 1 0.812 0.030 . 2 . . . A 95 LEU HD11 . 11560 1 1155 . 1 1 95 95 LEU HD12 H 1 0.812 0.030 . 2 . . . A 95 LEU HD12 . 11560 1 1156 . 1 1 95 95 LEU HD13 H 1 0.812 0.030 . 2 . . . A 95 LEU HD13 . 11560 1 1157 . 1 1 95 95 LEU CD2 C 13 22.213 0.300 . 2 . . . A 95 LEU CD2 . 11560 1 1158 . 1 1 95 95 LEU HD21 H 1 0.558 0.030 . 2 . . . A 95 LEU HD21 . 11560 1 1159 . 1 1 95 95 LEU HD22 H 1 0.558 0.030 . 2 . . . A 95 LEU HD22 . 11560 1 1160 . 1 1 95 95 LEU HD23 H 1 0.558 0.030 . 2 . . . A 95 LEU HD23 . 11560 1 1161 . 1 1 95 95 LEU C C 13 177.923 0.300 . 1 . . . A 95 LEU C . 11560 1 1162 . 1 1 96 96 ARG N N 15 122.197 0.300 . 1 . . . A 96 ARG N . 11560 1 1163 . 1 1 96 96 ARG H H 1 8.864 0.030 . 1 . . . A 96 ARG H . 11560 1 1164 . 1 1 96 96 ARG CA C 13 55.173 0.300 . 1 . . . A 96 ARG CA . 11560 1 1165 . 1 1 96 96 ARG HA H 1 4.380 0.030 . 1 . . . A 96 ARG HA . 11560 1 1166 . 1 1 96 96 ARG CB C 13 30.897 0.300 . 1 . . . A 96 ARG CB . 11560 1 1167 . 1 1 96 96 ARG HB3 H 1 1.900 0.030 . 2 . . . A 96 ARG HB3 . 11560 1 1168 . 1 1 96 96 ARG HB2 H 1 1.586 0.030 . 2 . . . A 96 ARG HB2 . 11560 1 1169 . 1 1 96 96 ARG CG C 13 27.875 0.300 . 1 . . . A 96 ARG CG . 11560 1 1170 . 1 1 96 96 ARG HG3 H 1 1.731 0.030 . 1 . . . A 96 ARG HG3 . 11560 1 1171 . 1 1 96 96 ARG HG2 H 1 1.731 0.030 . 1 . . . A 96 ARG HG2 . 11560 1 1172 . 1 1 96 96 ARG CD C 13 43.239 0.300 . 1 . . . A 96 ARG CD . 11560 1 1173 . 1 1 96 96 ARG HD3 H 1 3.189 0.030 . 1 . . . A 96 ARG HD3 . 11560 1 1174 . 1 1 96 96 ARG HD2 H 1 3.189 0.030 . 1 . . . A 96 ARG HD2 . 11560 1 1175 . 1 1 96 96 ARG NE N 15 84.924 0.300 . 1 . . . A 96 ARG NE . 11560 1 1176 . 1 1 96 96 ARG HE H 1 7.237 0.030 . 1 . . . A 96 ARG HE . 11560 1 1177 . 1 1 96 96 ARG C C 13 177.051 0.300 . 1 . . . A 96 ARG C . 11560 1 1178 . 1 1 97 97 THR N N 15 117.279 0.300 . 1 . . . A 97 THR N . 11560 1 1179 . 1 1 97 97 THR H H 1 8.541 0.030 . 1 . . . A 97 THR H . 11560 1 1180 . 1 1 97 97 THR CA C 13 66.524 0.300 . 1 . . . A 97 THR CA . 11560 1 1181 . 1 1 97 97 THR HA H 1 3.222 0.030 . 1 . . . A 97 THR HA . 11560 1 1182 . 1 1 97 97 THR CB C 13 67.534 0.300 . 1 . . . A 97 THR CB . 11560 1 1183 . 1 1 97 97 THR HB H 1 3.889 0.030 . 1 . . . A 97 THR HB . 11560 1 1184 . 1 1 97 97 THR CG2 C 13 22.778 0.300 . 1 . . . A 97 THR CG2 . 11560 1 1185 . 1 1 97 97 THR HG21 H 1 1.004 0.030 . 1 . . . A 97 THR HG21 . 11560 1 1186 . 1 1 97 97 THR HG22 H 1 1.004 0.030 . 1 . . . A 97 THR HG22 . 11560 1 1187 . 1 1 97 97 THR HG23 H 1 1.004 0.030 . 1 . . . A 97 THR HG23 . 11560 1 1188 . 1 1 97 97 THR C C 13 175.821 0.300 . 1 . . . A 97 THR C . 11560 1 1189 . 1 1 98 98 GLY N N 15 115.858 0.300 . 1 . . . A 98 GLY N . 11560 1 1190 . 1 1 98 98 GLY H H 1 8.925 0.030 . 1 . . . A 98 GLY H . 11560 1 1191 . 1 1 98 98 GLY CA C 13 45.137 0.300 . 1 . . . A 98 GLY CA . 11560 1 1192 . 1 1 98 98 GLY HA3 H 1 4.237 0.030 . 2 . . . A 98 GLY HA3 . 11560 1 1193 . 1 1 98 98 GLY HA2 H 1 3.679 0.030 . 2 . . . A 98 GLY HA2 . 11560 1 1194 . 1 1 98 98 GLY C C 13 173.190 0.300 . 1 . . . A 98 GLY C . 11560 1 1195 . 1 1 99 99 GLU N N 15 122.206 0.300 . 1 . . . A 99 GLU N . 11560 1 1196 . 1 1 99 99 GLU H H 1 8.180 0.030 . 1 . . . A 99 GLU H . 11560 1 1197 . 1 1 99 99 GLU CA C 13 55.660 0.300 . 1 . . . A 99 GLU CA . 11560 1 1198 . 1 1 99 99 GLU HA H 1 4.341 0.030 . 1 . . . A 99 GLU HA . 11560 1 1199 . 1 1 99 99 GLU CB C 13 32.345 0.300 . 1 . . . A 99 GLU CB . 11560 1 1200 . 1 1 99 99 GLU HB3 H 1 2.224 0.030 . 2 . . . A 99 GLU HB3 . 11560 1 1201 . 1 1 99 99 GLU HB2 H 1 1.943 0.030 . 2 . . . A 99 GLU HB2 . 11560 1 1202 . 1 1 99 99 GLU CG C 13 36.902 0.300 . 1 . . . A 99 GLU CG . 11560 1 1203 . 1 1 99 99 GLU HG3 H 1 2.288 0.030 . 2 . . . A 99 GLU HG3 . 11560 1 1204 . 1 1 99 99 GLU HG2 H 1 2.244 0.030 . 2 . . . A 99 GLU HG2 . 11560 1 1205 . 1 1 99 99 GLU C C 13 173.065 0.300 . 1 . . . A 99 GLU C . 11560 1 1206 . 1 1 100 100 MET N N 15 123.060 0.300 . 1 . . . A 100 MET N . 11560 1 1207 . 1 1 100 100 MET H H 1 8.251 0.030 . 1 . . . A 100 MET H . 11560 1 1208 . 1 1 100 100 MET CA C 13 52.974 0.300 . 1 . . . A 100 MET CA . 11560 1 1209 . 1 1 100 100 MET HA H 1 5.669 0.030 . 1 . . . A 100 MET HA . 11560 1 1210 . 1 1 100 100 MET CB C 13 37.603 0.300 . 1 . . . A 100 MET CB . 11560 1 1211 . 1 1 100 100 MET HB3 H 1 2.185 0.030 . 2 . . . A 100 MET HB3 . 11560 1 1212 . 1 1 100 100 MET HB2 H 1 1.819 0.030 . 2 . . . A 100 MET HB2 . 11560 1 1213 . 1 1 100 100 MET CG C 13 31.532 0.300 . 1 . . . A 100 MET CG . 11560 1 1214 . 1 1 100 100 MET HG3 H 1 3.074 0.030 . 2 . . . A 100 MET HG3 . 11560 1 1215 . 1 1 100 100 MET HG2 H 1 2.361 0.030 . 2 . . . A 100 MET HG2 . 11560 1 1216 . 1 1 100 100 MET CE C 13 17.105 0.300 . 1 . . . A 100 MET CE . 11560 1 1217 . 1 1 100 100 MET HE1 H 1 2.244 0.030 . 1 . . . A 100 MET HE1 . 11560 1 1218 . 1 1 100 100 MET HE2 H 1 2.244 0.030 . 1 . . . A 100 MET HE2 . 11560 1 1219 . 1 1 100 100 MET HE3 H 1 2.244 0.030 . 1 . . . A 100 MET HE3 . 11560 1 1220 . 1 1 100 100 MET C C 13 176.412 0.300 . 1 . . . A 100 MET C . 11560 1 1221 . 1 1 101 101 SER N N 15 123.690 0.300 . 1 . . . A 101 SER N . 11560 1 1222 . 1 1 101 101 SER H H 1 9.721 0.030 . 1 . . . A 101 SER H . 11560 1 1223 . 1 1 101 101 SER CA C 13 59.259 0.300 . 1 . . . A 101 SER CA . 11560 1 1224 . 1 1 101 101 SER HA H 1 4.417 0.030 . 1 . . . A 101 SER HA . 11560 1 1225 . 1 1 101 101 SER CB C 13 65.320 0.300 . 1 . . . A 101 SER CB . 11560 1 1226 . 1 1 101 101 SER HB3 H 1 4.389 0.030 . 2 . . . A 101 SER HB3 . 11560 1 1227 . 1 1 101 101 SER HB2 H 1 3.722 0.030 . 2 . . . A 101 SER HB2 . 11560 1 1228 . 1 1 101 101 SER C C 13 174.778 0.300 . 1 . . . A 101 SER C . 11560 1 1229 . 1 1 102 102 GLY N N 15 103.181 0.300 . 1 . . . A 102 GLY N . 11560 1 1230 . 1 1 102 102 GLY H H 1 7.793 0.030 . 1 . . . A 102 GLY H . 11560 1 1231 . 1 1 102 102 GLY CA C 13 44.603 0.300 . 1 . . . A 102 GLY CA . 11560 1 1232 . 1 1 102 102 GLY HA3 H 1 4.503 0.030 . 2 . . . A 102 GLY HA3 . 11560 1 1233 . 1 1 102 102 GLY HA2 H 1 3.910 0.030 . 2 . . . A 102 GLY HA2 . 11560 1 1234 . 1 1 103 103 PRO CA C 13 63.848 0.300 . 1 . . . A 103 PRO CA . 11560 1 1235 . 1 1 103 103 PRO HA H 1 4.341 0.030 . 1 . . . A 103 PRO HA . 11560 1 1236 . 1 1 103 103 PRO CB C 13 31.648 0.300 . 1 . . . A 103 PRO CB . 11560 1 1237 . 1 1 103 103 PRO HB2 H 1 1.729 0.030 . 2 . . . A 103 PRO HB2 . 11560 1 1238 . 1 1 103 103 PRO HB3 H 1 1.679 0.030 . 2 . . . A 103 PRO HB3 . 11560 1 1239 . 1 1 103 103 PRO CG C 13 28.231 0.300 . 1 . . . A 103 PRO CG . 11560 1 1240 . 1 1 103 103 PRO HG3 H 1 2.280 0.030 . 2 . . . A 103 PRO HG3 . 11560 1 1241 . 1 1 103 103 PRO HG2 H 1 1.789 0.030 . 2 . . . A 103 PRO HG2 . 11560 1 1242 . 1 1 103 103 PRO CD C 13 49.146 0.300 . 1 . . . A 103 PRO CD . 11560 1 1243 . 1 1 103 103 PRO HD3 H 1 3.616 0.030 . 2 . . . A 103 PRO HD3 . 11560 1 1244 . 1 1 103 103 PRO HD2 H 1 3.558 0.030 . 2 . . . A 103 PRO HD2 . 11560 1 1245 . 1 1 103 103 PRO C C 13 177.113 0.300 . 1 . . . A 103 PRO C . 11560 1 1246 . 1 1 104 104 VAL N N 15 127.442 0.300 . 1 . . . A 104 VAL N . 11560 1 1247 . 1 1 104 104 VAL H H 1 9.248 0.030 . 1 . . . A 104 VAL H . 11560 1 1248 . 1 1 104 104 VAL CA C 13 61.618 0.300 . 1 . . . A 104 VAL CA . 11560 1 1249 . 1 1 104 104 VAL HA H 1 4.340 0.030 . 1 . . . A 104 VAL HA . 11560 1 1250 . 1 1 104 104 VAL CB C 13 35.244 0.300 . 1 . . . A 104 VAL CB . 11560 1 1251 . 1 1 104 104 VAL HB H 1 1.785 0.030 . 1 . . . A 104 VAL HB . 11560 1 1252 . 1 1 104 104 VAL CG1 C 13 20.583 0.300 . 2 . . . A 104 VAL CG1 . 11560 1 1253 . 1 1 104 104 VAL HG11 H 1 0.713 0.030 . 2 . . . A 104 VAL HG11 . 11560 1 1254 . 1 1 104 104 VAL HG12 H 1 0.713 0.030 . 2 . . . A 104 VAL HG12 . 11560 1 1255 . 1 1 104 104 VAL HG13 H 1 0.713 0.030 . 2 . . . A 104 VAL HG13 . 11560 1 1256 . 1 1 104 104 VAL CG2 C 13 20.963 0.300 . 2 . . . A 104 VAL CG2 . 11560 1 1257 . 1 1 104 104 VAL HG21 H 1 0.941 0.030 . 2 . . . A 104 VAL HG21 . 11560 1 1258 . 1 1 104 104 VAL HG22 H 1 0.941 0.030 . 2 . . . A 104 VAL HG22 . 11560 1 1259 . 1 1 104 104 VAL HG23 H 1 0.941 0.030 . 2 . . . A 104 VAL HG23 . 11560 1 1260 . 1 1 104 104 VAL C C 13 174.964 0.300 . 1 . . . A 104 VAL C . 11560 1 1261 . 1 1 105 105 PHE N N 15 128.054 0.300 . 1 . . . A 105 PHE N . 11560 1 1262 . 1 1 105 105 PHE H H 1 9.123 0.030 . 1 . . . A 105 PHE H . 11560 1 1263 . 1 1 105 105 PHE CA C 13 58.046 0.300 . 1 . . . A 105 PHE CA . 11560 1 1264 . 1 1 105 105 PHE HA H 1 5.091 0.030 . 1 . . . A 105 PHE HA . 11560 1 1265 . 1 1 105 105 PHE CB C 13 39.845 0.300 . 1 . . . A 105 PHE CB . 11560 1 1266 . 1 1 105 105 PHE HB3 H 1 3.128 0.030 . 1 . . . A 105 PHE HB3 . 11560 1 1267 . 1 1 105 105 PHE HB2 H 1 3.128 0.030 . 1 . . . A 105 PHE HB2 . 11560 1 1268 . 1 1 105 105 PHE CD2 C 13 132.491 0.300 . 1 . . . A 105 PHE CD2 . 11560 1 1269 . 1 1 105 105 PHE HD2 H 1 7.454 0.030 . 1 . . . A 105 PHE HD2 . 11560 1 1270 . 1 1 105 105 PHE CD1 C 13 132.491 0.300 . 1 . . . A 105 PHE CD1 . 11560 1 1271 . 1 1 105 105 PHE HD1 H 1 7.454 0.030 . 1 . . . A 105 PHE HD1 . 11560 1 1272 . 1 1 105 105 PHE CE2 C 13 131.075 0.300 . 1 . . . A 105 PHE CE2 . 11560 1 1273 . 1 1 105 105 PHE HE2 H 1 7.259 0.030 . 1 . . . A 105 PHE HE2 . 11560 1 1274 . 1 1 105 105 PHE CE1 C 13 131.075 0.300 . 1 . . . A 105 PHE CE1 . 11560 1 1275 . 1 1 105 105 PHE HE1 H 1 7.259 0.030 . 1 . . . A 105 PHE HE1 . 11560 1 1276 . 1 1 105 105 PHE CZ C 13 129.805 0.300 . 1 . . . A 105 PHE CZ . 11560 1 1277 . 1 1 105 105 PHE HZ H 1 7.335 0.030 . 1 . . . A 105 PHE HZ . 11560 1 1278 . 1 1 105 105 PHE C C 13 175.953 0.300 . 1 . . . A 105 PHE C . 11560 1 1279 . 1 1 106 106 THR N N 15 112.952 0.300 . 1 . . . A 106 THR N . 11560 1 1280 . 1 1 106 106 THR H H 1 9.088 0.030 . 1 . . . A 106 THR H . 11560 1 1281 . 1 1 106 106 THR CA C 13 60.576 0.300 . 1 . . . A 106 THR CA . 11560 1 1282 . 1 1 106 106 THR HA H 1 4.994 0.030 . 1 . . . A 106 THR HA . 11560 1 1283 . 1 1 106 106 THR CB C 13 72.446 0.300 . 1 . . . A 106 THR CB . 11560 1 1284 . 1 1 106 106 THR HB H 1 4.857 0.030 . 1 . . . A 106 THR HB . 11560 1 1285 . 1 1 106 106 THR CG2 C 13 21.399 0.300 . 1 . . . A 106 THR CG2 . 11560 1 1286 . 1 1 106 106 THR HG21 H 1 1.247 0.030 . 1 . . . A 106 THR HG21 . 11560 1 1287 . 1 1 106 106 THR HG22 H 1 1.247 0.030 . 1 . . . A 106 THR HG22 . 11560 1 1288 . 1 1 106 106 THR HG23 H 1 1.247 0.030 . 1 . . . A 106 THR HG23 . 11560 1 1289 . 1 1 106 106 THR C C 13 175.572 0.300 . 1 . . . A 106 THR C . 11560 1 1290 . 1 1 107 107 ASP N N 15 118.067 0.300 . 1 . . . A 107 ASP N . 11560 1 1291 . 1 1 107 107 ASP H H 1 9.041 0.030 . 1 . . . A 107 ASP H . 11560 1 1292 . 1 1 107 107 ASP CA C 13 56.301 0.300 . 1 . . . A 107 ASP CA . 11560 1 1293 . 1 1 107 107 ASP HA H 1 4.680 0.030 . 1 . . . A 107 ASP HA . 11560 1 1294 . 1 1 107 107 ASP CB C 13 40.543 0.300 . 1 . . . A 107 ASP CB . 11560 1 1295 . 1 1 107 107 ASP HB3 H 1 2.818 0.030 . 1 . . . A 107 ASP HB3 . 11560 1 1296 . 1 1 107 107 ASP HB2 H 1 2.818 0.030 . 1 . . . A 107 ASP HB2 . 11560 1 1297 . 1 1 107 107 ASP C C 13 178.507 0.300 . 1 . . . A 107 ASP C . 11560 1 1298 . 1 1 108 108 SER N N 15 114.587 0.300 . 1 . . . A 108 SER N . 11560 1 1299 . 1 1 108 108 SER H H 1 8.984 0.030 . 1 . . . A 108 SER H . 11560 1 1300 . 1 1 108 108 SER CA C 13 61.107 0.300 . 1 . . . A 108 SER CA . 11560 1 1301 . 1 1 108 108 SER HA H 1 4.685 0.030 . 1 . . . A 108 SER HA . 11560 1 1302 . 1 1 108 108 SER CB C 13 63.642 0.300 . 1 . . . A 108 SER CB . 11560 1 1303 . 1 1 108 108 SER HB3 H 1 3.929 0.030 . 1 . . . A 108 SER HB3 . 11560 1 1304 . 1 1 108 108 SER HB2 H 1 3.929 0.030 . 1 . . . A 108 SER HB2 . 11560 1 1305 . 1 1 108 108 SER C C 13 175.696 0.300 . 1 . . . A 108 SER C . 11560 1 1306 . 1 1 109 109 GLY N N 15 109.892 0.300 . 1 . . . A 109 GLY N . 11560 1 1307 . 1 1 109 109 GLY H H 1 7.687 0.030 . 1 . . . A 109 GLY H . 11560 1 1308 . 1 1 109 109 GLY CA C 13 45.486 0.300 . 1 . . . A 109 GLY CA . 11560 1 1309 . 1 1 109 109 GLY HA3 H 1 3.971 0.030 . 2 . . . A 109 GLY HA3 . 11560 1 1310 . 1 1 109 109 GLY HA2 H 1 3.500 0.030 . 2 . . . A 109 GLY HA2 . 11560 1 1311 . 1 1 109 109 GLY C C 13 169.022 0.300 . 1 . . . A 109 GLY C . 11560 1 1312 . 1 1 110 110 ILE N N 15 123.255 0.300 . 1 . . . A 110 ILE N . 11560 1 1313 . 1 1 110 110 ILE H H 1 8.325 0.030 . 1 . . . A 110 ILE H . 11560 1 1314 . 1 1 110 110 ILE CA C 13 60.127 0.300 . 1 . . . A 110 ILE CA . 11560 1 1315 . 1 1 110 110 ILE HA H 1 5.050 0.030 . 1 . . . A 110 ILE HA . 11560 1 1316 . 1 1 110 110 ILE CB C 13 39.338 0.300 . 1 . . . A 110 ILE CB . 11560 1 1317 . 1 1 110 110 ILE HB H 1 1.527 0.030 . 1 . . . A 110 ILE HB . 11560 1 1318 . 1 1 110 110 ILE CG1 C 13 26.751 0.300 . 1 . . . A 110 ILE CG1 . 11560 1 1319 . 1 1 110 110 ILE HG13 H 1 1.651 0.030 . 2 . . . A 110 ILE HG13 . 11560 1 1320 . 1 1 110 110 ILE HG12 H 1 0.872 0.030 . 2 . . . A 110 ILE HG12 . 11560 1 1321 . 1 1 110 110 ILE CG2 C 13 18.334 0.300 . 1 . . . A 110 ILE CG2 . 11560 1 1322 . 1 1 110 110 ILE HG21 H 1 0.458 0.030 . 1 . . . A 110 ILE HG21 . 11560 1 1323 . 1 1 110 110 ILE HG22 H 1 0.458 0.030 . 1 . . . A 110 ILE HG22 . 11560 1 1324 . 1 1 110 110 ILE HG23 H 1 0.458 0.030 . 1 . . . A 110 ILE HG23 . 11560 1 1325 . 1 1 110 110 ILE CD1 C 13 15.566 0.300 . 1 . . . A 110 ILE CD1 . 11560 1 1326 . 1 1 110 110 ILE HD11 H 1 0.783 0.030 . 1 . . . A 110 ILE HD11 . 11560 1 1327 . 1 1 110 110 ILE HD12 H 1 0.783 0.030 . 1 . . . A 110 ILE HD12 . 11560 1 1328 . 1 1 110 110 ILE HD13 H 1 0.783 0.030 . 1 . . . A 110 ILE HD13 . 11560 1 1329 . 1 1 110 110 ILE C C 13 173.906 0.300 . 1 . . . A 110 ILE C . 11560 1 1330 . 1 1 111 111 HIS N N 15 124.580 0.300 . 1 . . . A 111 HIS N . 11560 1 1331 . 1 1 111 111 HIS H H 1 9.969 0.030 . 1 . . . A 111 HIS H . 11560 1 1332 . 1 1 111 111 HIS CA C 13 53.804 0.300 . 1 . . . A 111 HIS CA . 11560 1 1333 . 1 1 111 111 HIS HA H 1 6.083 0.030 . 1 . . . A 111 HIS HA . 11560 1 1334 . 1 1 111 111 HIS CB C 13 32.211 0.300 . 1 . . . A 111 HIS CB . 11560 1 1335 . 1 1 111 111 HIS HB3 H 1 3.141 0.030 . 2 . . . A 111 HIS HB3 . 11560 1 1336 . 1 1 111 111 HIS HB2 H 1 2.938 0.030 . 2 . . . A 111 HIS HB2 . 11560 1 1337 . 1 1 111 111 HIS CD2 C 13 130.469 0.300 . 1 . . . A 111 HIS CD2 . 11560 1 1338 . 1 1 111 111 HIS HD2 H 1 7.184 0.030 . 1 . . . A 111 HIS HD2 . 11560 1 1339 . 1 1 111 111 HIS CE1 C 13 136.582 0.300 . 1 . . . A 111 HIS CE1 . 11560 1 1340 . 1 1 111 111 HIS HE1 H 1 7.878 0.030 . 1 . . . A 111 HIS HE1 . 11560 1 1341 . 1 1 111 111 HIS C C 13 176.973 0.300 . 1 . . . A 111 HIS C . 11560 1 1342 . 1 1 112 112 ILE N N 15 115.595 0.300 . 1 . . . A 112 ILE N . 11560 1 1343 . 1 1 112 112 ILE H H 1 8.535 0.030 . 1 . . . A 112 ILE H . 11560 1 1344 . 1 1 112 112 ILE CA C 13 62.448 0.300 . 1 . . . A 112 ILE CA . 11560 1 1345 . 1 1 112 112 ILE HA H 1 4.217 0.030 . 1 . . . A 112 ILE HA . 11560 1 1346 . 1 1 112 112 ILE CB C 13 41.775 0.300 . 1 . . . A 112 ILE CB . 11560 1 1347 . 1 1 112 112 ILE HB H 1 1.782 0.030 . 1 . . . A 112 ILE HB . 11560 1 1348 . 1 1 112 112 ILE CG1 C 13 26.933 0.300 . 1 . . . A 112 ILE CG1 . 11560 1 1349 . 1 1 112 112 ILE HG13 H 1 1.875 0.030 . 2 . . . A 112 ILE HG13 . 11560 1 1350 . 1 1 112 112 ILE HG12 H 1 1.002 0.030 . 2 . . . A 112 ILE HG12 . 11560 1 1351 . 1 1 112 112 ILE CG2 C 13 19.352 0.300 . 1 . . . A 112 ILE CG2 . 11560 1 1352 . 1 1 112 112 ILE HG21 H 1 1.065 0.030 . 1 . . . A 112 ILE HG21 . 11560 1 1353 . 1 1 112 112 ILE HG22 H 1 1.065 0.030 . 1 . . . A 112 ILE HG22 . 11560 1 1354 . 1 1 112 112 ILE HG23 H 1 1.065 0.030 . 1 . . . A 112 ILE HG23 . 11560 1 1355 . 1 1 112 112 ILE CD1 C 13 14.642 0.300 . 1 . . . A 112 ILE CD1 . 11560 1 1356 . 1 1 112 112 ILE HD11 H 1 1.006 0.030 . 1 . . . A 112 ILE HD11 . 11560 1 1357 . 1 1 112 112 ILE HD12 H 1 1.006 0.030 . 1 . . . A 112 ILE HD12 . 11560 1 1358 . 1 1 112 112 ILE HD13 H 1 1.006 0.030 . 1 . . . A 112 ILE HD13 . 11560 1 1359 . 1 1 112 112 ILE C C 13 175.463 0.300 . 1 . . . A 112 ILE C . 11560 1 1360 . 1 1 113 113 ILE N N 15 125.563 0.300 . 1 . . . A 113 ILE N . 11560 1 1361 . 1 1 113 113 ILE H H 1 8.806 0.030 . 1 . . . A 113 ILE H . 11560 1 1362 . 1 1 113 113 ILE CA C 13 61.418 0.300 . 1 . . . A 113 ILE CA . 11560 1 1363 . 1 1 113 113 ILE HA H 1 4.724 0.030 . 1 . . . A 113 ILE HA . 11560 1 1364 . 1 1 113 113 ILE CB C 13 41.855 0.300 . 1 . . . A 113 ILE CB . 11560 1 1365 . 1 1 113 113 ILE HB H 1 1.302 0.030 . 1 . . . A 113 ILE HB . 11560 1 1366 . 1 1 113 113 ILE CG1 C 13 27.639 0.300 . 1 . . . A 113 ILE CG1 . 11560 1 1367 . 1 1 113 113 ILE HG13 H 1 1.352 0.030 . 2 . . . A 113 ILE HG13 . 11560 1 1368 . 1 1 113 113 ILE HG12 H 1 0.524 0.030 . 2 . . . A 113 ILE HG12 . 11560 1 1369 . 1 1 113 113 ILE CG2 C 13 18.113 0.300 . 1 . . . A 113 ILE CG2 . 11560 1 1370 . 1 1 113 113 ILE HG21 H 1 0.748 0.030 . 1 . . . A 113 ILE HG21 . 11560 1 1371 . 1 1 113 113 ILE HG22 H 1 0.748 0.030 . 1 . . . A 113 ILE HG22 . 11560 1 1372 . 1 1 113 113 ILE HG23 H 1 0.748 0.030 . 1 . . . A 113 ILE HG23 . 11560 1 1373 . 1 1 113 113 ILE CD1 C 13 14.878 0.300 . 1 . . . A 113 ILE CD1 . 11560 1 1374 . 1 1 113 113 ILE HD11 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD11 . 11560 1 1375 . 1 1 113 113 ILE HD12 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD12 . 11560 1 1376 . 1 1 113 113 ILE HD13 H 1 -0.075 0.030 . 1 . . . A 113 ILE HD13 . 11560 1 1377 . 1 1 113 113 ILE C C 13 175.829 0.300 . 1 . . . A 113 ILE C . 11560 1 1378 . 1 1 114 114 LEU N N 15 128.850 0.300 . 1 . . . A 114 LEU N . 11560 1 1379 . 1 1 114 114 LEU H H 1 8.819 0.030 . 1 . . . A 114 LEU H . 11560 1 1380 . 1 1 114 114 LEU CA C 13 52.974 0.300 . 1 . . . A 114 LEU CA . 11560 1 1381 . 1 1 114 114 LEU HA H 1 4.843 0.030 . 1 . . . A 114 LEU HA . 11560 1 1382 . 1 1 114 114 LEU CB C 13 45.555 0.300 . 1 . . . A 114 LEU CB . 11560 1 1383 . 1 1 114 114 LEU HB3 H 1 0.782 0.030 . 2 . . . A 114 LEU HB3 . 11560 1 1384 . 1 1 114 114 LEU HB2 H 1 0.029 0.030 . 2 . . . A 114 LEU HB2 . 11560 1 1385 . 1 1 114 114 LEU CG C 13 27.019 0.300 . 1 . . . A 114 LEU CG . 11560 1 1386 . 1 1 114 114 LEU HG H 1 0.877 0.030 . 1 . . . A 114 LEU HG . 11560 1 1387 . 1 1 114 114 LEU CD1 C 13 22.668 0.300 . 2 . . . A 114 LEU CD1 . 11560 1 1388 . 1 1 114 114 LEU HD11 H 1 0.478 0.030 . 2 . . . A 114 LEU HD11 . 11560 1 1389 . 1 1 114 114 LEU HD12 H 1 0.478 0.030 . 2 . . . A 114 LEU HD12 . 11560 1 1390 . 1 1 114 114 LEU HD13 H 1 0.478 0.030 . 2 . . . A 114 LEU HD13 . 11560 1 1391 . 1 1 114 114 LEU CD2 C 13 25.916 0.300 . 2 . . . A 114 LEU CD2 . 11560 1 1392 . 1 1 114 114 LEU HD21 H 1 0.353 0.030 . 2 . . . A 114 LEU HD21 . 11560 1 1393 . 1 1 114 114 LEU HD22 H 1 0.353 0.030 . 2 . . . A 114 LEU HD22 . 11560 1 1394 . 1 1 114 114 LEU HD23 H 1 0.353 0.030 . 2 . . . A 114 LEU HD23 . 11560 1 1395 . 1 1 114 114 LEU C C 13 172.713 0.300 . 1 . . . A 114 LEU C . 11560 1 1396 . 1 1 115 115 ARG N N 15 127.510 0.300 . 1 . . . A 115 ARG N . 11560 1 1397 . 1 1 115 115 ARG H H 1 8.137 0.030 . 1 . . . A 115 ARG H . 11560 1 1398 . 1 1 115 115 ARG CA C 13 56.535 0.300 . 1 . . . A 115 ARG CA . 11560 1 1399 . 1 1 115 115 ARG HA H 1 5.132 0.030 . 1 . . . A 115 ARG HA . 11560 1 1400 . 1 1 115 115 ARG CB C 13 30.032 0.300 . 1 . . . A 115 ARG CB . 11560 1 1401 . 1 1 115 115 ARG HB3 H 1 2.075 0.030 . 2 . . . A 115 ARG HB3 . 11560 1 1402 . 1 1 115 115 ARG HB2 H 1 1.941 0.030 . 2 . . . A 115 ARG HB2 . 11560 1 1403 . 1 1 115 115 ARG CG C 13 29.788 0.300 . 1 . . . A 115 ARG CG . 11560 1 1404 . 1 1 115 115 ARG HG3 H 1 1.630 0.030 . 2 . . . A 115 ARG HG3 . 11560 1 1405 . 1 1 115 115 ARG HG2 H 1 1.148 0.030 . 2 . . . A 115 ARG HG2 . 11560 1 1406 . 1 1 115 115 ARG CD C 13 43.588 0.300 . 1 . . . A 115 ARG CD . 11560 1 1407 . 1 1 115 115 ARG HD3 H 1 2.862 0.030 . 2 . . . A 115 ARG HD3 . 11560 1 1408 . 1 1 115 115 ARG HD2 H 1 2.424 0.030 . 2 . . . A 115 ARG HD2 . 11560 1 1409 . 1 1 115 115 ARG NE N 15 88.273 0.300 . 1 . . . A 115 ARG NE . 11560 1 1410 . 1 1 115 115 ARG HE H 1 7.768 0.030 . 1 . . . A 115 ARG HE . 11560 1 1411 . 1 1 115 115 ARG C C 13 176.226 0.300 . 1 . . . A 115 ARG C . 11560 1 1412 . 1 1 116 116 THR N N 15 121.097 0.300 . 1 . . . A 116 THR N . 11560 1 1413 . 1 1 116 116 THR H H 1 9.090 0.030 . 1 . . . A 116 THR H . 11560 1 1414 . 1 1 116 116 THR CA C 13 62.216 0.300 . 1 . . . A 116 THR CA . 11560 1 1415 . 1 1 116 116 THR HA H 1 4.404 0.030 . 1 . . . A 116 THR HA . 11560 1 1416 . 1 1 116 116 THR CB C 13 69.477 0.300 . 1 . . . A 116 THR CB . 11560 1 1417 . 1 1 116 116 THR HB H 1 4.193 0.030 . 1 . . . A 116 THR HB . 11560 1 1418 . 1 1 116 116 THR CG2 C 13 21.798 0.300 . 1 . . . A 116 THR CG2 . 11560 1 1419 . 1 1 116 116 THR HG21 H 1 1.033 0.030 . 1 . . . A 116 THR HG21 . 11560 1 1420 . 1 1 116 116 THR HG22 H 1 1.033 0.030 . 1 . . . A 116 THR HG22 . 11560 1 1421 . 1 1 116 116 THR HG23 H 1 1.033 0.030 . 1 . . . A 116 THR HG23 . 11560 1 1422 . 1 1 116 116 THR C C 13 175.463 0.300 . 1 . . . A 116 THR C . 11560 1 1423 . 1 1 117 117 GLU N N 15 126.371 0.300 . 1 . . . A 117 GLU N . 11560 1 1424 . 1 1 117 117 GLU H H 1 7.996 0.030 . 1 . . . A 117 GLU H . 11560 1 1425 . 1 1 117 117 GLU CA C 13 58.292 0.300 . 1 . . . A 117 GLU CA . 11560 1 1426 . 1 1 117 117 GLU HA H 1 4.108 0.030 . 1 . . . A 117 GLU HA . 11560 1 1427 . 1 1 117 117 GLU CB C 13 33.485 0.300 . 1 . . . A 117 GLU CB . 11560 1 1428 . 1 1 117 117 GLU HB3 H 1 1.967 0.030 . 2 . . . A 117 GLU HB3 . 11560 1 1429 . 1 1 117 117 GLU HB2 H 1 1.763 0.030 . 2 . . . A 117 GLU HB2 . 11560 1 1430 . 1 1 117 117 GLU CG C 13 36.839 0.300 . 1 . . . A 117 GLU CG . 11560 1 1431 . 1 1 117 117 GLU HG3 H 1 2.375 0.030 . 2 . . . A 117 GLU HG3 . 11560 1 1432 . 1 1 117 117 GLU HG2 H 1 2.161 0.030 . 2 . . . A 117 GLU HG2 . 11560 1 1433 . 1 1 117 117 GLU C C 13 181.411 0.300 . 1 . . . A 117 GLU C . 11560 1 stop_ save_