data_6240 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6240 _Entry.Title ; Solution structure of At5g66040, a putative protein from Arabidopsis Thaliana ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-15 _Entry.Accession_date 2004-06-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Claudia Cornilescu . C. . 6240 2 Gabriel Cornilescu . . . 6240 3 Shanteri Singh . . . 6240 4 Min Lee . S. . 6240 5 Ejan Tyler . M. . 6240 6 Mark Shahan . N. . 6240 7 Dmitriy Vinarov . . . 6240 8 John Markley . L. . 6240 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6240 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 614 6240 '13C chemical shifts' 413 6240 '15N chemical shifts' 106 6240 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 2 . . 2009-07-08 2004-06-15 update BMRB 'added time domain data' 6240 1 . . 2004-07-23 2004-06-15 original author 'original release' 6240 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6240 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Solution structure of At5g66040, a putative protein from Arabidopsis Thaliana' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Claudia Cornilescu . C. . 6240 1 2 Gabriel Cornilescu . . . 6240 1 3 Shanteri Singh . . . 6240 1 4 Min Lee . S. . 6240 1 5 Ejan Tyler . M. . 6240 1 6 Mark Shahan . N. . 6240 1 7 Dmitriy Vinarov . . . 6240 1 8 John Markley . L. . 6240 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID At5g66040 6240 1 'Center for Eukaryotic Structural Genomics' 6240 1 'Arabidopsis Thaliana' 6240 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_At5g66040 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_At5g66040 _Assembly.Entry_ID 6240 _Assembly.ID 1 _Assembly.Name At5g66040 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6240 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 At5g66040 1 $At5g66040 . . . native . . . . . 6240 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID At5g66040 system 6240 1 At5g66040 abbreviation 6240 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_At5g66040 _Entity.Sf_category entity _Entity.Sf_framecode At5g66040 _Entity.Entry_ID 6240 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name At5g66040 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGHHHHHHLEAEESRVPSSV SVTVAHDLLLAGHRYLDVRT PEEFSQGHACGAINVPYMNR GASGMSKNTDFLEQVSSHFG QSDNIIVGCQSGGRSIKATT DLLHAGFTGVKDIVGGYSAW AKNGLPTKA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 129 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13802.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1TQ1 . "Solution Structure Of At5g66040, A Putative Protein From Arabidosis Thaliana" . . . . . 100.00 129 100.00 100.00 1.49e-89 . . . . 6240 1 2 no DBJ BAB10409 . "senescence-associated protein sen1-like protein; ketoconazole resistance protein-like [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 3 no GB AAK83644 . "AT5g66040/K2A18_11 [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 4 no GB AAM61332 . "senescence-associated protein [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 5 no GB AAN38701 . "At5g66040/K2A18_11 [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 6 no GB AED98145 . "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" . . . . . 50.39 65 98.46 98.46 1.83e-37 . . . . 6240 1 7 no GB AED98146 . "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 8 no REF NP_569026 . "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" . . . . . 50.39 65 98.46 98.46 1.83e-37 . . . . 6240 1 9 no REF NP_851278 . "thiosulfate sulfurtransferase 16 [Arabidopsis thaliana]" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 10 no SP Q39129 . "RecName: Full=Thiosulfate sulfurtransferase 16, chloroplastic; AltName: Full=Rhodanese; AltName: Full=Senescence-associated pro" . . . . . 92.25 120 99.16 99.16 1.58e-80 . . . . 6240 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID At5g66040 common 6240 1 At5g66040 abbreviation 6240 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 . MET . 6240 1 2 . GLY . 6240 1 3 . HIS . 6240 1 4 . HIS . 6240 1 5 . HIS . 6240 1 6 . HIS . 6240 1 7 . HIS . 6240 1 8 . HIS . 6240 1 9 . LEU . 6240 1 10 . GLU . 6240 1 11 . ALA . 6240 1 12 . GLU . 6240 1 13 . GLU . 6240 1 14 . SER . 6240 1 15 . ARG . 6240 1 16 . VAL . 6240 1 17 . PRO . 6240 1 18 . SER . 6240 1 19 . SER . 6240 1 20 . VAL . 6240 1 21 . SER . 6240 1 22 . VAL . 6240 1 23 . THR . 6240 1 24 . VAL . 6240 1 25 . ALA . 6240 1 26 . HIS . 6240 1 27 . ASP . 6240 1 28 . LEU . 6240 1 29 . LEU . 6240 1 30 . LEU . 6240 1 31 . ALA . 6240 1 32 . GLY . 6240 1 33 . HIS . 6240 1 34 . ARG . 6240 1 35 . TYR . 6240 1 36 . LEU . 6240 1 37 . ASP . 6240 1 38 . VAL . 6240 1 39 . ARG . 6240 1 40 . THR . 6240 1 41 . PRO . 6240 1 42 . GLU . 6240 1 43 . GLU . 6240 1 44 . PHE . 6240 1 45 . SER . 6240 1 46 . GLN . 6240 1 47 . GLY . 6240 1 48 . HIS . 6240 1 49 . ALA . 6240 1 50 . CYS . 6240 1 51 . GLY . 6240 1 52 . ALA . 6240 1 53 . ILE . 6240 1 54 . ASN . 6240 1 55 . VAL . 6240 1 56 . PRO . 6240 1 57 . TYR . 6240 1 58 . MET . 6240 1 59 . ASN . 6240 1 60 . ARG . 6240 1 61 . GLY . 6240 1 62 . ALA . 6240 1 63 . SER . 6240 1 64 . GLY . 6240 1 65 . MET . 6240 1 66 . SER . 6240 1 67 . LYS . 6240 1 68 . ASN . 6240 1 69 . THR . 6240 1 70 . ASP . 6240 1 71 . PHE . 6240 1 72 . LEU . 6240 1 73 . GLU . 6240 1 74 . GLN . 6240 1 75 . VAL . 6240 1 76 . SER . 6240 1 77 . SER . 6240 1 78 . HIS . 6240 1 79 . PHE . 6240 1 80 . GLY . 6240 1 81 . GLN . 6240 1 82 . SER . 6240 1 83 . ASP . 6240 1 84 . ASN . 6240 1 85 . ILE . 6240 1 86 . ILE . 6240 1 87 . VAL . 6240 1 88 . GLY . 6240 1 89 . CYS . 6240 1 90 . GLN . 6240 1 91 . SER . 6240 1 92 . GLY . 6240 1 93 . GLY . 6240 1 94 . ARG . 6240 1 95 . SER . 6240 1 96 . ILE . 6240 1 97 . LYS . 6240 1 98 . ALA . 6240 1 99 . THR . 6240 1 100 . THR . 6240 1 101 . ASP . 6240 1 102 . LEU . 6240 1 103 . LEU . 6240 1 104 . HIS . 6240 1 105 . ALA . 6240 1 106 . GLY . 6240 1 107 . PHE . 6240 1 108 . THR . 6240 1 109 . GLY . 6240 1 110 . VAL . 6240 1 111 . LYS . 6240 1 112 . ASP . 6240 1 113 . ILE . 6240 1 114 . VAL . 6240 1 115 . GLY . 6240 1 116 . GLY . 6240 1 117 . TYR . 6240 1 118 . SER . 6240 1 119 . ALA . 6240 1 120 . TRP . 6240 1 121 . ALA . 6240 1 122 . LYS . 6240 1 123 . ASN . 6240 1 124 . GLY . 6240 1 125 . LEU . 6240 1 126 . PRO . 6240 1 127 . THR . 6240 1 128 . LYS . 6240 1 129 . ALA . 6240 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 6240 1 . GLY 2 2 6240 1 . HIS 3 3 6240 1 . HIS 4 4 6240 1 . HIS 5 5 6240 1 . HIS 6 6 6240 1 . HIS 7 7 6240 1 . HIS 8 8 6240 1 . LEU 9 9 6240 1 . GLU 10 10 6240 1 . ALA 11 11 6240 1 . GLU 12 12 6240 1 . GLU 13 13 6240 1 . SER 14 14 6240 1 . ARG 15 15 6240 1 . VAL 16 16 6240 1 . PRO 17 17 6240 1 . SER 18 18 6240 1 . SER 19 19 6240 1 . VAL 20 20 6240 1 . SER 21 21 6240 1 . VAL 22 22 6240 1 . THR 23 23 6240 1 . VAL 24 24 6240 1 . ALA 25 25 6240 1 . HIS 26 26 6240 1 . ASP 27 27 6240 1 . LEU 28 28 6240 1 . LEU 29 29 6240 1 . LEU 30 30 6240 1 . ALA 31 31 6240 1 . GLY 32 32 6240 1 . HIS 33 33 6240 1 . ARG 34 34 6240 1 . TYR 35 35 6240 1 . LEU 36 36 6240 1 . ASP 37 37 6240 1 . VAL 38 38 6240 1 . ARG 39 39 6240 1 . THR 40 40 6240 1 . PRO 41 41 6240 1 . GLU 42 42 6240 1 . GLU 43 43 6240 1 . PHE 44 44 6240 1 . SER 45 45 6240 1 . GLN 46 46 6240 1 . GLY 47 47 6240 1 . HIS 48 48 6240 1 . ALA 49 49 6240 1 . CYS 50 50 6240 1 . GLY 51 51 6240 1 . ALA 52 52 6240 1 . ILE 53 53 6240 1 . ASN 54 54 6240 1 . VAL 55 55 6240 1 . PRO 56 56 6240 1 . TYR 57 57 6240 1 . MET 58 58 6240 1 . ASN 59 59 6240 1 . ARG 60 60 6240 1 . GLY 61 61 6240 1 . ALA 62 62 6240 1 . SER 63 63 6240 1 . GLY 64 64 6240 1 . MET 65 65 6240 1 . SER 66 66 6240 1 . LYS 67 67 6240 1 . ASN 68 68 6240 1 . THR 69 69 6240 1 . ASP 70 70 6240 1 . PHE 71 71 6240 1 . LEU 72 72 6240 1 . GLU 73 73 6240 1 . GLN 74 74 6240 1 . VAL 75 75 6240 1 . SER 76 76 6240 1 . SER 77 77 6240 1 . HIS 78 78 6240 1 . PHE 79 79 6240 1 . GLY 80 80 6240 1 . GLN 81 81 6240 1 . SER 82 82 6240 1 . ASP 83 83 6240 1 . ASN 84 84 6240 1 . ILE 85 85 6240 1 . ILE 86 86 6240 1 . VAL 87 87 6240 1 . GLY 88 88 6240 1 . CYS 89 89 6240 1 . GLN 90 90 6240 1 . SER 91 91 6240 1 . GLY 92 92 6240 1 . GLY 93 93 6240 1 . ARG 94 94 6240 1 . SER 95 95 6240 1 . ILE 96 96 6240 1 . LYS 97 97 6240 1 . ALA 98 98 6240 1 . THR 99 99 6240 1 . THR 100 100 6240 1 . ASP 101 101 6240 1 . LEU 102 102 6240 1 . LEU 103 103 6240 1 . HIS 104 104 6240 1 . ALA 105 105 6240 1 . GLY 106 106 6240 1 . PHE 107 107 6240 1 . THR 108 108 6240 1 . GLY 109 109 6240 1 . VAL 110 110 6240 1 . LYS 111 111 6240 1 . ASP 112 112 6240 1 . ILE 113 113 6240 1 . VAL 114 114 6240 1 . GLY 115 115 6240 1 . GLY 116 116 6240 1 . TYR 117 117 6240 1 . SER 118 118 6240 1 . ALA 119 119 6240 1 . TRP 120 120 6240 1 . ALA 121 121 6240 1 . LYS 122 122 6240 1 . ASN 123 123 6240 1 . GLY 124 124 6240 1 . LEU 125 125 6240 1 . PRO 126 126 6240 1 . THR 127 127 6240 1 . LYS 128 128 6240 1 . ALA 129 129 6240 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 6240 _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 $At5g66040 . 3702 . . 'Arabidopsis thaliana' 'thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . 6240 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 6240 _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 $At5g66040 . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6240 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 At5g66040 '[U-13C; U-15N]' . . 1 $At5g66040 . . 1 . . mM . . . . 6240 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond _Sample_condition_list.Entry_ID 6240 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.1 n/a 6240 1 temperature 298 1 K 6240 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 6240 _Software.ID 1 _Software.Name nmrPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6240 1 'automated peak picking' 6240 1 stop_ save_ save_PIPP_STAPP _Software.Sf_category software _Software.Sf_framecode PIPP_STAPP _Software.Entry_ID 6240 _Software.ID 2 _Software.Name PIPP/STAPP _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'manual peak assignments' 6240 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6240 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6240 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6240 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6240 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 6240 1 2 NMR_spectrometer_2 Bruker AVANCE . 750 . . . 6240 1 3 NMR_spectrometer Bruker AVANCE . 500 . . . 6240 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 6240 _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 15N-HSQC yes 1 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 2 HNCACB yes 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 3 CBCACONH yes 3 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 4 HNCO yes 4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 5 HBHACONH yes 5 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 6 HCCONH yes 6 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 7 HCCH-TOCSY yes 7 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 8 '3D-15N NOESY' yes 8 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 9 '3D-13C NOESY' yes 9 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 10 15N-T2 yes 10 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6240 1 stop_ save_ save_NMR_spectrometer_expt_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_1 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hsqc/' . . . . . . . 6240 1 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hsqc/' . . . . . . . 6240 1 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hsqc/' . . . . . . . 6240 1 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hsqc/' . . . . . . . 6240 1 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hsqc/pdata/1/' . . . . . . . 6240 1 stop_ save_ save_NMR_spectrometer_expt_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_2 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hncacb/' . . . . . . . 6240 2 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hncacb/' . . . . . . . 6240 2 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hncacb/' . . . . . . . 6240 2 stop_ save_ save_NMR_spectrometer_expt_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_3 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/cbcaconh/' . . . . . . . 6240 3 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/cbcaconh/' . . . . . . . 6240 3 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/cbcaconh/' . . . . . . . 6240 3 stop_ save_ save_NMR_spectrometer_expt_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_4 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hnco/' . . . . . . . 6240 4 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hnco/' . . . . . . . 6240 4 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hnco/' . . . . . . . 6240 4 stop_ save_ save_NMR_spectrometer_expt_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_5 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HBHACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hbhaconh/' . . . . . . . 6240 5 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hbhaconh/' . . . . . . . 6240 5 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hbhaconh/' . . . . . . . 6240 5 stop_ save_ save_NMR_spectrometer_expt_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_6 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCCONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcconh/' . . . . . . . 6240 6 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcconh/' . . . . . . . 6240 6 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcconh/' . . . . . . . 6240 6 stop_ save_ save_NMR_spectrometer_expt_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_7 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcchtocsy/' . . . . . . . 6240 7 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcchtocsy/' . . . . . . . 6240 7 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/hcchtocsy/' . . . . . . . 6240 7 stop_ save_ save_NMR_spectrometer_expt_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_8 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/n15noe3d/' . . . . . . . 6240 8 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/n15noe3d/' . . . . . . . 6240 8 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/n15noe3d/' . . . . . . . 6240 8 stop_ save_ save_NMR_spectrometer_expt_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_9 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D-13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/c13noe3d/' . . . . . . . 6240 9 acqus 'acquisition parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/c13noe3d/' . . . . . . . 6240 9 pulseprogram 'pulse program' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/c13noe3d/' . . . . . . . 6240 9 ser 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/c13noe3d/' . . . . . . . 6240 9 procs 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/c13noe3d/pdata/1/' . . . . . . . 6240 9 stop_ save_ save_NMR_spectrometer_expt_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_10 _NMR_spec_expt.Entry_ID 6240 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name 15N-T2 _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . loop_ _NMR_experiment_file.Name _NMR_experiment_file.Type _NMR_experiment_file.Directory_path _NMR_experiment_file.Byte_order _NMR_experiment_file.Bytes_per_data_point _NMR_experiment_file.File_header_size _NMR_experiment_file.Record_header_size _NMR_experiment_file.Record_trailer_size _NMR_experiment_file.Compression_algorithm _NMR_experiment_file.Details _NMR_experiment_file.Entry_ID _NMR_experiment_file.NMR_spec_expt_ID . 'NMR Experiment Directory' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/T2/' . . . . . . . 6240 10 fid 'raw spectral data' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/T2/' . . . . . . . 6240 10 procpar 'processing parameters' 'http://www.bmrb.wisc.edu/data_library/timedomain/1/bmr6240/timedomain_data/T2/' . . . . . . . 6240 10 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6240 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6240 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external direct 0.101329118 . . . . . . . . . 6240 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external direct 0.251449530 . . . . . . . . . 6240 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set _Assigned_chem_shift_list.Entry_ID 6240 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _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 $sample_1 . 6240 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 8 8 HIS C C 13 174.6470 0.01 . 1 . . . . . . . . 6240 1 2 . 1 1 8 8 HIS CA C 13 56.1576 0.01 . 1 . . . . . . . . 6240 1 3 . 1 1 8 8 HIS CB C 13 30.0005 0.01 . 1 . . . . . . . . 6240 1 4 . 1 1 8 8 HIS HA H 1 4.5816 0.005 . 1 . . . . . . . . 6240 1 5 . 1 1 8 8 HIS HB3 H 1 3.1022 0.005 . 1 . . . . . . . . 6240 1 6 . 1 1 9 9 LEU CA C 13 55.1854 0.01 . 1 . . . . . . . . 6240 1 7 . 1 1 9 9 LEU CB C 13 42.2793 0.01 . 1 . . . . . . . . 6240 1 8 . 1 1 9 9 LEU CD1 C 13 24.8033 0.01 . 1 . . . . . . . . 6240 1 9 . 1 1 9 9 LEU CD2 C 13 23.4863 0.01 . 1 . . . . . . . . 6240 1 10 . 1 1 9 9 LEU CG C 13 26.8035 0.01 . 1 . . . . . . . . 6240 1 11 . 1 1 9 9 LEU HA H 1 4.2778 0.005 . 1 . . . . . . . . 6240 1 12 . 1 1 9 9 LEU HB3 H 1 1.5474 0.005 . 1 . . . . . . . . 6240 1 13 . 1 1 9 9 LEU HD11 H 1 0.8663 0.005 . 1 . . . . . . . . 6240 1 14 . 1 1 9 9 LEU HD12 H 1 0.8663 0.005 . 1 . . . . . . . . 6240 1 15 . 1 1 9 9 LEU HD13 H 1 0.8663 0.005 . 1 . . . . . . . . 6240 1 16 . 1 1 9 9 LEU HD21 H 1 0.8252 0.005 . 1 . . . . . . . . 6240 1 17 . 1 1 9 9 LEU HD22 H 1 0.8252 0.005 . 1 . . . . . . . . 6240 1 18 . 1 1 9 9 LEU HD23 H 1 0.8252 0.005 . 1 . . . . . . . . 6240 1 19 . 1 1 9 9 LEU HG H 1 1.4198 0.005 . 1 . . . . . . . . 6240 1 20 . 1 1 9 9 LEU H H 1 8.2726 0.005 . 1 . . . . . . . . 6240 1 21 . 1 1 9 9 LEU N N 15 123.6330 0.01 . 1 . . . . . . . . 6240 1 22 . 1 1 10 10 GLU C C 13 175.9200 0.01 . 1 . . . . . . . . 6240 1 23 . 1 1 10 10 GLU CA C 13 55.4248 0.01 . 1 . . . . . . . . 6240 1 24 . 1 1 10 10 GLU CB C 13 32.9609 0.01 . 1 . . . . . . . . 6240 1 25 . 1 1 10 10 GLU CG C 13 31.9420 0.01 . 1 . . . . . . . . 6240 1 26 . 1 1 10 10 GLU HA H 1 4.4408 0.005 . 1 . . . . . . . . 6240 1 27 . 1 1 10 10 GLU HB2 H 1 1.9714 0.005 . 1 . . . . . . . . 6240 1 28 . 1 1 10 10 GLU HB3 H 1 2.0568 0.005 . 1 . . . . . . . . 6240 1 29 . 1 1 10 10 GLU HG2 H 1 2.5073 0.005 . 1 . . . . . . . . 6240 1 30 . 1 1 10 10 GLU HG3 H 1 2.5493 0.005 . 1 . . . . . . . . 6240 1 31 . 1 1 10 10 GLU H H 1 8.4387 0.005 . 1 . . . . . . . . 6240 1 32 . 1 1 10 10 GLU N N 15 121.8540 0.01 . 1 . . . . . . . . 6240 1 33 . 1 1 11 11 ALA C C 13 177.8610 0.01 . 1 . . . . . . . . 6240 1 34 . 1 1 11 11 ALA CA C 13 52.6784 0.01 . 1 . . . . . . . . 6240 1 35 . 1 1 11 11 ALA CB C 13 19.1543 0.01 . 1 . . . . . . . . 6240 1 36 . 1 1 11 11 ALA HA H 1 4.2905 0.005 . 1 . . . . . . . . 6240 1 37 . 1 1 11 11 ALA HB1 H 1 1.3816 0.005 . 1 . . . . . . . . 6240 1 38 . 1 1 11 11 ALA HB2 H 1 1.3816 0.005 . 1 . . . . . . . . 6240 1 39 . 1 1 11 11 ALA HB3 H 1 1.3816 0.005 . 1 . . . . . . . . 6240 1 40 . 1 1 11 11 ALA H H 1 8.3363 0.005 . 1 . . . . . . . . 6240 1 41 . 1 1 11 11 ALA N N 15 125.2731 0.01 . 1 . . . . . . . . 6240 1 42 . 1 1 12 12 GLU C C 13 176.9490 0.01 . 1 . . . . . . . . 6240 1 43 . 1 1 12 12 GLU CA C 13 56.9168 0.01 . 1 . . . . . . . . 6240 1 44 . 1 1 12 12 GLU CB C 13 30.1409 0.01 . 1 . . . . . . . . 6240 1 45 . 1 1 12 12 GLU CG C 13 36.2378 0.01 . 1 . . . . . . . . 6240 1 46 . 1 1 12 12 GLU HA H 1 4.2120 0.005 . 1 . . . . . . . . 6240 1 47 . 1 1 12 12 GLU HB2 H 1 1.9924 0.005 . 1 . . . . . . . . 6240 1 48 . 1 1 12 12 GLU HG3 H 1 2.2598 0.005 . 1 . . . . . . . . 6240 1 49 . 1 1 12 12 GLU H H 1 8.4237 0.005 . 1 . . . . . . . . 6240 1 50 . 1 1 12 12 GLU N N 15 120.3886 0.01 . 1 . . . . . . . . 6240 1 51 . 1 1 13 13 GLU C C 13 176.4960 0.01 . 1 . . . . . . . . 6240 1 52 . 1 1 13 13 GLU CA C 13 56.8710 0.01 . 1 . . . . . . . . 6240 1 53 . 1 1 13 13 GLU CB C 13 30.1574 0.01 . 1 . . . . . . . . 6240 1 54 . 1 1 13 13 GLU CG C 13 36.2530 0.01 . 1 . . . . . . . . 6240 1 55 . 1 1 13 13 GLU HA H 1 4.2278 0.005 . 1 . . . . . . . . 6240 1 56 . 1 1 13 13 GLU HB2 H 1 1.9939 0.005 . 1 . . . . . . . . 6240 1 57 . 1 1 13 13 GLU HG3 H 1 2.2568 0.005 . 1 . . . . . . . . 6240 1 58 . 1 1 13 13 GLU H H 1 8.4749 0.005 . 1 . . . . . . . . 6240 1 59 . 1 1 13 13 GLU N N 15 121.5563 0.01 . 1 . . . . . . . . 6240 1 60 . 1 1 14 14 SER C C 13 174.4630 0.01 . 1 . . . . . . . . 6240 1 61 . 1 1 14 14 SER CA C 13 58.4316 0.01 . 1 . . . . . . . . 6240 1 62 . 1 1 14 14 SER CB C 13 63.7204 0.01 . 1 . . . . . . . . 6240 1 63 . 1 1 14 14 SER HA H 1 4.4483 0.005 . 1 . . . . . . . . 6240 1 64 . 1 1 14 14 SER HB3 H 1 3.8636 0.005 . 1 . . . . . . . . 6240 1 65 . 1 1 14 14 SER H H 1 8.2797 0.005 . 1 . . . . . . . . 6240 1 66 . 1 1 14 14 SER N N 15 116.5650 0.01 . 1 . . . . . . . . 6240 1 67 . 1 1 15 15 ARG C C 13 175.5620 0.01 . 1 . . . . . . . . 6240 1 68 . 1 1 15 15 ARG CA C 13 56.0252 0.01 . 1 . . . . . . . . 6240 1 69 . 1 1 15 15 ARG CB C 13 30.9605 0.01 . 1 . . . . . . . . 6240 1 70 . 1 1 15 15 ARG CD C 13 43.3324 0.01 . 1 . . . . . . . . 6240 1 71 . 1 1 15 15 ARG CG C 13 27.3502 0.01 . 1 . . . . . . . . 6240 1 72 . 1 1 15 15 ARG HA H 1 4.3913 0.005 . 1 . . . . . . . . 6240 1 73 . 1 1 15 15 ARG HB2 H 1 1.9602 0.005 . 1 . . . . . . . . 6240 1 74 . 1 1 15 15 ARG HB3 H 1 1.7643 0.005 . 1 . . . . . . . . 6240 1 75 . 1 1 15 15 ARG HD2 H 1 3.1088 0.005 . 1 . . . . . . . . 6240 1 76 . 1 1 15 15 ARG HD3 H 1 3.1766 0.005 . 1 . . . . . . . . 6240 1 77 . 1 1 15 15 ARG HG2 H 1 1.6141 0.005 . 1 . . . . . . . . 6240 1 78 . 1 1 15 15 ARG H H 1 8.3209 0.005 . 1 . . . . . . . . 6240 1 79 . 1 1 15 15 ARG N N 15 123.1848 0.01 . 1 . . . . . . . . 6240 1 80 . 1 1 16 16 VAL CA C 13 59.1877 0.01 . 1 . . . . . . . . 6240 1 81 . 1 1 16 16 VAL CB C 13 33.0469 0.01 . 1 . . . . . . . . 6240 1 82 . 1 1 16 16 VAL CG1 C 13 20.6233 0.01 . 1 . . . . . . . . 6240 1 83 . 1 1 16 16 VAL CG2 C 13 23.0085 0.01 . 1 . . . . . . . . 6240 1 84 . 1 1 16 16 VAL HA H 1 4.4974 0.005 . 1 . . . . . . . . 6240 1 85 . 1 1 16 16 VAL HB H 1 2.0577 0.005 . 1 . . . . . . . . 6240 1 86 . 1 1 16 16 VAL HG11 H 1 0.9339 0.005 . 1 . . . . . . . . 6240 1 87 . 1 1 16 16 VAL HG12 H 1 0.9339 0.005 . 1 . . . . . . . . 6240 1 88 . 1 1 16 16 VAL HG13 H 1 0.9339 0.005 . 1 . . . . . . . . 6240 1 89 . 1 1 16 16 VAL HG21 H 1 0.9738 0.005 . 1 . . . . . . . . 6240 1 90 . 1 1 16 16 VAL HG22 H 1 0.9738 0.005 . 1 . . . . . . . . 6240 1 91 . 1 1 16 16 VAL HG23 H 1 0.9738 0.005 . 1 . . . . . . . . 6240 1 92 . 1 1 16 16 VAL H H 1 8.1557 0.005 . 1 . . . . . . . . 6240 1 93 . 1 1 16 16 VAL N N 15 121.6931 0.01 . 1 . . . . . . . . 6240 1 94 . 1 1 17 17 PRO C C 13 176.2450 0.01 . 1 . . . . . . . . 6240 1 95 . 1 1 17 17 PRO CA C 13 62.7979 0.01 . 1 . . . . . . . . 6240 1 96 . 1 1 17 17 PRO CB C 13 32.7052 0.01 . 1 . . . . . . . . 6240 1 97 . 1 1 17 17 PRO CD C 13 51.0030 0.01 . 1 . . . . . . . . 6240 1 98 . 1 1 17 17 PRO CG C 13 27.5010 0.01 . 1 . . . . . . . . 6240 1 99 . 1 1 17 17 PRO HA H 1 4.4558 0.005 . 1 . . . . . . . . 6240 1 100 . 1 1 17 17 PRO HB2 H 1 1.8140 0.005 . 1 . . . . . . . . 6240 1 101 . 1 1 17 17 PRO HB3 H 1 2.0293 0.005 . 1 . . . . . . . . 6240 1 102 . 1 1 18 18 SER C C 13 173.1400 0.01 . 1 . . . . . . . . 6240 1 103 . 1 1 18 18 SER CA C 13 58.6290 0.01 . 1 . . . . . . . . 6240 1 104 . 1 1 18 18 SER CB C 13 64.2527 0.01 . 1 . . . . . . . . 6240 1 105 . 1 1 18 18 SER HA H 1 4.5445 0.005 . 1 . . . . . . . . 6240 1 106 . 1 1 18 18 SER HB3 H 1 3.8975 0.005 . 1 . . . . . . . . 6240 1 107 . 1 1 18 18 SER H H 1 9.0703 0.005 . 1 . . . . . . . . 6240 1 108 . 1 1 18 18 SER N N 15 118.2029 0.01 . 1 . . . . . . . . 6240 1 109 . 1 1 19 19 SER C C 13 174.1410 0.01 . 1 . . . . . . . . 6240 1 110 . 1 1 19 19 SER CA C 13 57.2005 0.01 . 1 . . . . . . . . 6240 1 111 . 1 1 19 19 SER CB C 13 65.3565 0.01 . 1 . . . . . . . . 6240 1 112 . 1 1 19 19 SER HA H 1 5.5240 0.005 . 1 . . . . . . . . 6240 1 113 . 1 1 19 19 SER HB2 H 1 3.5335 0.005 . 1 . . . . . . . . 6240 1 114 . 1 1 19 19 SER HB3 H 1 3.7898 0.005 . 1 . . . . . . . . 6240 1 115 . 1 1 19 19 SER H H 1 8.2621 0.005 . 1 . . . . . . . . 6240 1 116 . 1 1 19 19 SER N N 15 118.5740 0.01 . 1 . . . . . . . . 6240 1 117 . 1 1 20 20 VAL C C 13 174.0870 0.01 . 1 . . . . . . . . 6240 1 118 . 1 1 20 20 VAL CA C 13 58.4853 0.01 . 1 . . . . . . . . 6240 1 119 . 1 1 20 20 VAL CB C 13 35.4821 0.01 . 1 . . . . . . . . 6240 1 120 . 1 1 20 20 VAL CG1 C 13 18.3721 0.01 . 1 . . . . . . . . 6240 1 121 . 1 1 20 20 VAL CG2 C 13 22.4810 0.01 . 1 . . . . . . . . 6240 1 122 . 1 1 20 20 VAL HA H 1 4.8313 0.005 . 1 . . . . . . . . 6240 1 123 . 1 1 20 20 VAL HB H 1 2.1312 0.005 . 1 . . . . . . . . 6240 1 124 . 1 1 20 20 VAL HG11 H 1 0.7152 0.005 . 1 . . . . . . . . 6240 1 125 . 1 1 20 20 VAL HG12 H 1 0.7152 0.005 . 1 . . . . . . . . 6240 1 126 . 1 1 20 20 VAL HG13 H 1 0.7152 0.005 . 1 . . . . . . . . 6240 1 127 . 1 1 20 20 VAL HG21 H 1 0.7630 0.005 . 1 . . . . . . . . 6240 1 128 . 1 1 20 20 VAL HG22 H 1 0.7630 0.005 . 1 . . . . . . . . 6240 1 129 . 1 1 20 20 VAL HG23 H 1 0.7630 0.005 . 1 . . . . . . . . 6240 1 130 . 1 1 20 20 VAL H H 1 9.2927 0.005 . 1 . . . . . . . . 6240 1 131 . 1 1 20 20 VAL N N 15 116.6698 0.01 . 1 . . . . . . . . 6240 1 132 . 1 1 21 21 SER C C 13 175.8270 0.01 . 1 . . . . . . . . 6240 1 133 . 1 1 21 21 SER CA C 13 57.0183 0.01 . 1 . . . . . . . . 6240 1 134 . 1 1 21 21 SER CB C 13 65.2018 0.01 . 1 . . . . . . . . 6240 1 135 . 1 1 21 21 SER HA H 1 4.6005 0.005 . 1 . . . . . . . . 6240 1 136 . 1 1 21 21 SER HB3 H 1 4.0010 0.005 . 1 . . . . . . . . 6240 1 137 . 1 1 21 21 SER H H 1 8.3442 0.005 . 1 . . . . . . . . 6240 1 138 . 1 1 21 21 SER N N 15 116.9323 0.01 . 1 . . . . . . . . 6240 1 139 . 1 1 22 22 VAL C C 13 176.8000 0.01 . 1 . . . . . . . . 6240 1 140 . 1 1 22 22 VAL CA C 13 65.9475 0.01 . 1 . . . . . . . . 6240 1 141 . 1 1 22 22 VAL CB C 13 30.9330 0.01 . 1 . . . . . . . . 6240 1 142 . 1 1 22 22 VAL CG1 C 13 18.9530 0.01 . 1 . . . . . . . . 6240 1 143 . 1 1 22 22 VAL CG2 C 13 23.3223 0.01 . 1 . . . . . . . . 6240 1 144 . 1 1 22 22 VAL HA H 1 4.0671 0.005 . 1 . . . . . . . . 6240 1 145 . 1 1 22 22 VAL HB H 1 2.1243 0.005 . 1 . . . . . . . . 6240 1 146 . 1 1 22 22 VAL HG11 H 1 0.9374 0.005 . 1 . . . . . . . . 6240 1 147 . 1 1 22 22 VAL HG12 H 1 0.9374 0.005 . 1 . . . . . . . . 6240 1 148 . 1 1 22 22 VAL HG13 H 1 0.9374 0.005 . 1 . . . . . . . . 6240 1 149 . 1 1 22 22 VAL HG21 H 1 1.2355 0.005 . 1 . . . . . . . . 6240 1 150 . 1 1 22 22 VAL HG22 H 1 1.2355 0.005 . 1 . . . . . . . . 6240 1 151 . 1 1 22 22 VAL HG23 H 1 1.2355 0.005 . 1 . . . . . . . . 6240 1 152 . 1 1 22 22 VAL H H 1 9.1104 0.005 . 1 . . . . . . . . 6240 1 153 . 1 1 22 22 VAL N N 15 114.1786 0.01 . 1 . . . . . . . . 6240 1 154 . 1 1 23 23 THR C C 13 177.0910 0.01 . 1 . . . . . . . . 6240 1 155 . 1 1 23 23 THR CA C 13 65.9203 0.01 . 1 . . . . . . . . 6240 1 156 . 1 1 23 23 THR CB C 13 67.8773 0.01 . 1 . . . . . . . . 6240 1 157 . 1 1 23 23 THR CG2 C 13 22.1367 0.01 . 1 . . . . . . . . 6240 1 158 . 1 1 23 23 THR HA H 1 3.7755 0.005 . 1 . . . . . . . . 6240 1 159 . 1 1 23 23 THR HB H 1 4.0689 0.005 . 1 . . . . . . . . 6240 1 160 . 1 1 23 23 THR HG21 H 1 1.1690 0.005 . 1 . . . . . . . . 6240 1 161 . 1 1 23 23 THR HG22 H 1 1.1690 0.005 . 1 . . . . . . . . 6240 1 162 . 1 1 23 23 THR HG23 H 1 1.1690 0.005 . 1 . . . . . . . . 6240 1 163 . 1 1 23 23 THR H H 1 7.3867 0.005 . 1 . . . . . . . . 6240 1 164 . 1 1 23 23 THR N N 15 112.5430 0.01 . 1 . . . . . . . . 6240 1 165 . 1 1 24 24 VAL C C 13 178.0220 0.01 . 1 . . . . . . . . 6240 1 166 . 1 1 24 24 VAL CA C 13 66.0412 0.01 . 1 . . . . . . . . 6240 1 167 . 1 1 24 24 VAL CB C 13 31.8886 0.01 . 1 . . . . . . . . 6240 1 168 . 1 1 24 24 VAL CG1 C 13 20.6965 0.01 . 1 . . . . . . . . 6240 1 169 . 1 1 24 24 VAL CG2 C 13 23.1180 0.01 . 1 . . . . . . . . 6240 1 170 . 1 1 24 24 VAL HA H 1 3.7780 0.005 . 1 . . . . . . . . 6240 1 171 . 1 1 24 24 VAL HB H 1 2.0619 0.005 . 1 . . . . . . . . 6240 1 172 . 1 1 24 24 VAL HG11 H 1 0.8742 0.005 . 1 . . . . . . . . 6240 1 173 . 1 1 24 24 VAL HG12 H 1 0.8742 0.005 . 1 . . . . . . . . 6240 1 174 . 1 1 24 24 VAL HG13 H 1 0.8742 0.005 . 1 . . . . . . . . 6240 1 175 . 1 1 24 24 VAL HG21 H 1 0.9851 0.005 . 1 . . . . . . . . 6240 1 176 . 1 1 24 24 VAL HG22 H 1 0.9851 0.005 . 1 . . . . . . . . 6240 1 177 . 1 1 24 24 VAL HG23 H 1 0.9851 0.005 . 1 . . . . . . . . 6240 1 178 . 1 1 24 24 VAL H H 1 7.1679 0.005 . 1 . . . . . . . . 6240 1 179 . 1 1 24 24 VAL N N 15 124.6186 0.01 . 1 . . . . . . . . 6240 1 180 . 1 1 25 25 ALA C C 13 178.5150 0.01 . 1 . . . . . . . . 6240 1 181 . 1 1 25 25 ALA CA C 13 55.4678 0.01 . 1 . . . . . . . . 6240 1 182 . 1 1 25 25 ALA CB C 13 18.8124 0.01 . 1 . . . . . . . . 6240 1 183 . 1 1 25 25 ALA HA H 1 3.8107 0.005 . 1 . . . . . . . . 6240 1 184 . 1 1 25 25 ALA HB1 H 1 1.7006 0.005 . 1 . . . . . . . . 6240 1 185 . 1 1 25 25 ALA HB2 H 1 1.7006 0.005 . 1 . . . . . . . . 6240 1 186 . 1 1 25 25 ALA HB3 H 1 1.7006 0.005 . 1 . . . . . . . . 6240 1 187 . 1 1 25 25 ALA H H 1 9.1617 0.005 . 1 . . . . . . . . 6240 1 188 . 1 1 25 25 ALA N N 15 121.3964 0.01 . 1 . . . . . . . . 6240 1 189 . 1 1 26 26 HIS C C 13 176.3670 0.01 . 1 . . . . . . . . 6240 1 190 . 1 1 26 26 HIS CA C 13 60.8937 0.01 . 1 . . . . . . . . 6240 1 191 . 1 1 26 26 HIS CB C 13 28.6989 0.01 . 1 . . . . . . . . 6240 1 192 . 1 1 26 26 HIS HA H 1 4.4141 0.005 . 1 . . . . . . . . 6240 1 193 . 1 1 26 26 HIS HB2 H 1 3.0526 0.005 . 1 . . . . . . . . 6240 1 194 . 1 1 26 26 HIS HB3 H 1 2.7602 0.005 . 1 . . . . . . . . 6240 1 195 . 1 1 26 26 HIS H H 1 8.3098 0.005 . 1 . . . . . . . . 6240 1 196 . 1 1 26 26 HIS N N 15 116.7278 0.01 . 1 . . . . . . . . 6240 1 197 . 1 1 27 27 ASP CA C 13 57.8522 0.01 . 1 . . . . . . . . 6240 1 198 . 1 1 27 27 ASP CB C 13 39.9170 0.01 . 1 . . . . . . . . 6240 1 199 . 1 1 27 27 ASP H H 1 7.4674 0.005 . 1 . . . . . . . . 6240 1 200 . 1 1 27 27 ASP N N 15 119.8927 0.01 . 1 . . . . . . . . 6240 1 201 . 1 1 29 29 LEU C C 13 181.3110 0.01 . 1 . . . . . . . . 6240 1 202 . 1 1 29 29 LEU CA C 13 58.0386 0.01 . 1 . . . . . . . . 6240 1 203 . 1 1 29 29 LEU CB C 13 42.8045 0.01 . 1 . . . . . . . . 6240 1 204 . 1 1 29 29 LEU HA H 1 3.9430 0.005 . 1 . . . . . . . . 6240 1 205 . 1 1 29 29 LEU HB3 H 1 2.1210 0.005 . 1 . . . . . . . . 6240 1 206 . 1 1 30 30 LEU C C 13 178.4930 0.01 . 1 . . . . . . . . 6240 1 207 . 1 1 30 30 LEU CA C 13 57.3465 0.01 . 1 . . . . . . . . 6240 1 208 . 1 1 30 30 LEU CB C 13 41.2216 0.01 . 1 . . . . . . . . 6240 1 209 . 1 1 30 30 LEU CD1 C 13 22.2122 0.01 . 1 . . . . . . . . 6240 1 210 . 1 1 30 30 LEU CD2 C 13 25.3075 0.01 . 1 . . . . . . . . 6240 1 211 . 1 1 30 30 LEU CG C 13 26.7300 0.01 . 1 . . . . . . . . 6240 1 212 . 1 1 30 30 LEU HA H 1 4.0822 0.005 . 1 . . . . . . . . 6240 1 213 . 1 1 30 30 LEU HB2 H 1 1.4646 0.005 . 1 . . . . . . . . 6240 1 214 . 1 1 30 30 LEU HB3 H 1 1.8645 0.005 . 1 . . . . . . . . 6240 1 215 . 1 1 30 30 LEU HD11 H 1 0.8392 0.005 . 1 . . . . . . . . 6240 1 216 . 1 1 30 30 LEU HD12 H 1 0.8392 0.005 . 1 . . . . . . . . 6240 1 217 . 1 1 30 30 LEU HD13 H 1 0.8392 0.005 . 1 . . . . . . . . 6240 1 218 . 1 1 30 30 LEU HD21 H 1 0.7693 0.005 . 1 . . . . . . . . 6240 1 219 . 1 1 30 30 LEU HD22 H 1 0.7693 0.005 . 1 . . . . . . . . 6240 1 220 . 1 1 30 30 LEU HD23 H 1 0.7693 0.005 . 1 . . . . . . . . 6240 1 221 . 1 1 30 30 LEU HG H 1 1.4849 0.005 . 1 . . . . . . . . 6240 1 222 . 1 1 30 30 LEU H H 1 8.1491 0.005 . 1 . . . . . . . . 6240 1 223 . 1 1 30 30 LEU N N 15 120.3521 0.01 . 1 . . . . . . . . 6240 1 224 . 1 1 31 31 ALA C C 13 178.1280 0.01 . 1 . . . . . . . . 6240 1 225 . 1 1 31 31 ALA CA C 13 52.0977 0.01 . 1 . . . . . . . . 6240 1 226 . 1 1 31 31 ALA CB C 13 18.8209 0.01 . 1 . . . . . . . . 6240 1 227 . 1 1 31 31 ALA HA H 1 4.5206 0.005 . 1 . . . . . . . . 6240 1 228 . 1 1 31 31 ALA HB1 H 1 1.5459 0.005 . 1 . . . . . . . . 6240 1 229 . 1 1 31 31 ALA HB2 H 1 1.5459 0.005 . 1 . . . . . . . . 6240 1 230 . 1 1 31 31 ALA HB3 H 1 1.5459 0.005 . 1 . . . . . . . . 6240 1 231 . 1 1 31 31 ALA H H 1 7.5494 0.005 . 1 . . . . . . . . 6240 1 232 . 1 1 31 31 ALA N N 15 120.1232 0.01 . 1 . . . . . . . . 6240 1 233 . 1 1 32 32 GLY CA C 13 45.7181 0.01 . 1 . . . . . . . . 6240 1 234 . 1 1 32 32 GLY HA2 H 1 3.8257 0.005 . 1 . . . . . . . . 6240 1 235 . 1 1 32 32 GLY HA3 H 1 4.6278 0.005 . 1 . . . . . . . . 6240 1 236 . 1 1 32 32 GLY H H 1 7.9263 0.005 . 1 . . . . . . . . 6240 1 237 . 1 1 32 32 GLY N N 15 106.8347 0.01 . 1 . . . . . . . . 6240 1 238 . 1 1 34 34 ARG C C 13 174.0050 0.01 . 1 . . . . . . . . 6240 1 239 . 1 1 34 34 ARG CA C 13 54.7199 0.01 . 1 . . . . . . . . 6240 1 240 . 1 1 34 34 ARG CB C 13 33.0691 0.01 . 1 . . . . . . . . 6240 1 241 . 1 1 34 34 ARG CD C 13 43.3056 0.01 . 1 . . . . . . . . 6240 1 242 . 1 1 34 34 ARG CG C 13 26.9880 0.01 . 1 . . . . . . . . 6240 1 243 . 1 1 34 34 ARG HA H 1 4.6526 0.005 . 1 . . . . . . . . 6240 1 244 . 1 1 34 34 ARG HB2 H 1 1.7399 0.005 . 1 . . . . . . . . 6240 1 245 . 1 1 34 34 ARG HB3 H 1 2.0080 0.005 . 1 . . . . . . . . 6240 1 246 . 1 1 34 34 ARG HD2 H 1 3.2709 0.005 . 1 . . . . . . . . 6240 1 247 . 1 1 34 34 ARG HG2 H 1 1.9830 0.005 . 1 . . . . . . . . 6240 1 248 . 1 1 34 34 ARG HG3 H 1 1.7836 0.005 . 1 . . . . . . . . 6240 1 249 . 1 1 35 35 TYR C C 13 174.6010 0.01 . 1 . . . . . . . . 6240 1 250 . 1 1 35 35 TYR CA C 13 55.7957 0.01 . 1 . . . . . . . . 6240 1 251 . 1 1 35 35 TYR CB C 13 39.6530 0.01 . 1 . . . . . . . . 6240 1 252 . 1 1 35 35 TYR HA H 1 5.0735 0.005 . 1 . . . . . . . . 6240 1 253 . 1 1 35 35 TYR HB2 H 1 3.1317 0.005 . 1 . . . . . . . . 6240 1 254 . 1 1 35 35 TYR HB3 H 1 2.4541 0.005 . 1 . . . . . . . . 6240 1 255 . 1 1 35 35 TYR H H 1 9.0694 0.005 . 1 . . . . . . . . 6240 1 256 . 1 1 35 35 TYR N N 15 125.1432 0.01 . 1 . . . . . . . . 6240 1 257 . 1 1 36 36 LEU C C 13 171.8860 0.01 . 1 . . . . . . . . 6240 1 258 . 1 1 36 36 LEU CA C 13 53.5298 0.01 . 1 . . . . . . . . 6240 1 259 . 1 1 36 36 LEU CB C 13 43.0894 0.01 . 1 . . . . . . . . 6240 1 260 . 1 1 36 36 LEU CD1 C 13 26.7332 0.01 . 1 . . . . . . . . 6240 1 261 . 1 1 36 36 LEU CD2 C 13 23.0467 0.01 . 1 . . . . . . . . 6240 1 262 . 1 1 36 36 LEU CG C 13 27.2210 0.01 . 1 . . . . . . . . 6240 1 263 . 1 1 36 36 LEU HA H 1 5.0413 0.005 . 1 . . . . . . . . 6240 1 264 . 1 1 36 36 LEU HB2 H 1 1.6894 0.005 . 1 . . . . . . . . 6240 1 265 . 1 1 36 36 LEU HB3 H 1 0.9008 0.005 . 1 . . . . . . . . 6240 1 266 . 1 1 36 36 LEU HD11 H 1 0.5709 0.005 . 1 . . . . . . . . 6240 1 267 . 1 1 36 36 LEU HD12 H 1 0.5709 0.005 . 1 . . . . . . . . 6240 1 268 . 1 1 36 36 LEU HD13 H 1 0.5709 0.005 . 1 . . . . . . . . 6240 1 269 . 1 1 36 36 LEU HD21 H 1 0.8906 0.005 . 1 . . . . . . . . 6240 1 270 . 1 1 36 36 LEU HD22 H 1 0.8906 0.005 . 1 . . . . . . . . 6240 1 271 . 1 1 36 36 LEU HD23 H 1 0.8906 0.005 . 1 . . . . . . . . 6240 1 272 . 1 1 36 36 LEU HG H 1 1.5288 0.005 . 1 . . . . . . . . 6240 1 273 . 1 1 36 36 LEU H H 1 9.4766 0.005 . 1 . . . . . . . . 6240 1 274 . 1 1 36 36 LEU N N 15 131.9384 0.01 . 1 . . . . . . . . 6240 1 275 . 1 1 37 37 ASP C C 13 178.0550 0.01 . 1 . . . . . . . . 6240 1 276 . 1 1 37 37 ASP CA C 13 52.0587 0.01 . 1 . . . . . . . . 6240 1 277 . 1 1 37 37 ASP CB C 13 44.4046 0.01 . 1 . . . . . . . . 6240 1 278 . 1 1 37 37 ASP HA H 1 5.5897 0.005 . 1 . . . . . . . . 6240 1 279 . 1 1 37 37 ASP HB2 H 1 2.3745 0.005 . 1 . . . . . . . . 6240 1 280 . 1 1 37 37 ASP HB3 H 1 3.0502 0.005 . 1 . . . . . . . . 6240 1 281 . 1 1 37 37 ASP H H 1 9.4831 0.005 . 1 . . . . . . . . 6240 1 282 . 1 1 37 37 ASP N N 15 129.1112 0.01 . 1 . . . . . . . . 6240 1 283 . 1 1 38 38 VAL C C 13 180.0050 0.01 . 1 . . . . . . . . 6240 1 284 . 1 1 38 38 VAL CA C 13 59.7032 0.01 . 1 . . . . . . . . 6240 1 285 . 1 1 38 38 VAL CB C 13 30.7330 0.01 . 1 . . . . . . . . 6240 1 286 . 1 1 38 38 VAL CG1 C 13 21.4451 0.01 . 1 . . . . . . . . 6240 1 287 . 1 1 38 38 VAL CG2 C 13 18.3268 0.01 . 1 . . . . . . . . 6240 1 288 . 1 1 38 38 VAL HA H 1 5.6752 0.005 . 1 . . . . . . . . 6240 1 289 . 1 1 38 38 VAL HB H 1 2.7503 0.005 . 1 . . . . . . . . 6240 1 290 . 1 1 38 38 VAL HG11 H 1 1.0400 0.005 . 1 . . . . . . . . 6240 1 291 . 1 1 38 38 VAL HG12 H 1 1.0400 0.005 . 1 . . . . . . . . 6240 1 292 . 1 1 38 38 VAL HG13 H 1 1.0400 0.005 . 1 . . . . . . . . 6240 1 293 . 1 1 38 38 VAL HG21 H 1 0.5655 0.005 . 1 . . . . . . . . 6240 1 294 . 1 1 38 38 VAL HG22 H 1 0.5655 0.005 . 1 . . . . . . . . 6240 1 295 . 1 1 38 38 VAL HG23 H 1 0.5655 0.005 . 1 . . . . . . . . 6240 1 296 . 1 1 38 38 VAL H H 1 8.8863 0.005 . 1 . . . . . . . . 6240 1 297 . 1 1 38 38 VAL N N 15 118.1833 0.01 . 1 . . . . . . . . 6240 1 298 . 1 1 39 39 ARG C C 13 174.8190 0.01 . 1 . . . . . . . . 6240 1 299 . 1 1 39 39 ARG CA C 13 57.4479 0.01 . 1 . . . . . . . . 6240 1 300 . 1 1 39 39 ARG CB C 13 31.1771 0.01 . 1 . . . . . . . . 6240 1 301 . 1 1 39 39 ARG HA H 1 4.4133 0.005 . 1 . . . . . . . . 6240 1 302 . 1 1 39 39 ARG H H 1 8.2835 0.005 . 1 . . . . . . . . 6240 1 303 . 1 1 39 39 ARG N N 15 121.9344 0.01 . 1 . . . . . . . . 6240 1 304 . 1 1 40 40 THR CA C 13 61.7144 0.01 . 1 . . . . . . . . 6240 1 305 . 1 1 40 40 THR CB C 13 68.8940 0.01 . 1 . . . . . . . . 6240 1 306 . 1 1 40 40 THR CG2 C 13 22.6813 0.01 . 1 . . . . . . . . 6240 1 307 . 1 1 40 40 THR HA H 1 4.6134 0.005 . 1 . . . . . . . . 6240 1 308 . 1 1 40 40 THR HB H 1 4.9591 0.005 . 1 . . . . . . . . 6240 1 309 . 1 1 40 40 THR HG21 H 1 1.5193 0.005 . 1 . . . . . . . . 6240 1 310 . 1 1 40 40 THR HG22 H 1 1.5193 0.005 . 1 . . . . . . . . 6240 1 311 . 1 1 40 40 THR HG23 H 1 1.5193 0.005 . 1 . . . . . . . . 6240 1 312 . 1 1 40 40 THR H H 1 8.4598 0.005 . 1 . . . . . . . . 6240 1 313 . 1 1 40 40 THR N N 15 109.3981 0.01 . 1 . . . . . . . . 6240 1 314 . 1 1 42 42 GLU C C 13 179.8470 0.01 . 1 . . . . . . . . 6240 1 315 . 1 1 42 42 GLU CG C 13 36.9830 0.01 . 1 . . . . . . . . 6240 1 316 . 1 1 42 42 GLU HA H 1 4.0585 0.005 . 1 . . . . . . . . 6240 1 317 . 1 1 42 42 GLU HB2 H 1 1.9320 0.005 . 1 . . . . . . . . 6240 1 318 . 1 1 42 42 GLU HB3 H 1 2.1030 0.005 . 1 . . . . . . . . 6240 1 319 . 1 1 42 42 GLU HG3 H 1 2.48 0.005 . 1 . . . . . . . . 6240 1 320 . 1 1 43 43 GLU C C 13 178.7330 0.01 . 1 . . . . . . . . 6240 1 321 . 1 1 43 43 GLU CA C 13 58.8466 0.01 . 1 . . . . . . . . 6240 1 322 . 1 1 43 43 GLU CB C 13 32.2752 0.01 . 1 . . . . . . . . 6240 1 323 . 1 1 43 43 GLU HA H 1 4.0170 0.005 . 1 . . . . . . . . 6240 1 324 . 1 1 43 43 GLU HB2 H 1 1.8795 0.005 . 1 . . . . . . . . 6240 1 325 . 1 1 43 43 GLU HB3 H 1 2.3020 0.005 . 1 . . . . . . . . 6240 1 326 . 1 1 43 43 GLU H H 1 7.4624 0.005 . 1 . . . . . . . . 6240 1 327 . 1 1 43 43 GLU N N 15 119.1358 0.01 . 1 . . . . . . . . 6240 1 328 . 1 1 44 44 PHE C C 13 178.0520 0.01 . 1 . . . . . . . . 6240 1 329 . 1 1 44 44 PHE CA C 13 61.5622 0.01 . 1 . . . . . . . . 6240 1 330 . 1 1 44 44 PHE CB C 13 40.2723 0.01 . 1 . . . . . . . . 6240 1 331 . 1 1 44 44 PHE HA H 1 3.8533 0.005 . 1 . . . . . . . . 6240 1 332 . 1 1 44 44 PHE HB2 H 1 2.9444 0.005 . 1 . . . . . . . . 6240 1 333 . 1 1 44 44 PHE HB3 H 1 2.6288 0.005 . 1 . . . . . . . . 6240 1 334 . 1 1 44 44 PHE H H 1 8.5336 0.005 . 1 . . . . . . . . 6240 1 335 . 1 1 44 44 PHE N N 15 120.7072 0.01 . 1 . . . . . . . . 6240 1 336 . 1 1 45 45 SER C C 13 174.9960 0.01 . 1 . . . . . . . . 6240 1 337 . 1 1 45 45 SER CA C 13 60.5697 0.01 . 1 . . . . . . . . 6240 1 338 . 1 1 45 45 SER CB C 13 63.2828 0.01 . 1 . . . . . . . . 6240 1 339 . 1 1 45 45 SER HA H 1 4.2201 0.005 . 1 . . . . . . . . 6240 1 340 . 1 1 45 45 SER HB3 H 1 4.0393 0.005 . 1 . . . . . . . . 6240 1 341 . 1 1 45 45 SER H H 1 8.4323 0.005 . 1 . . . . . . . . 6240 1 342 . 1 1 45 45 SER N N 15 112.6836 0.01 . 1 . . . . . . . . 6240 1 343 . 1 1 46 46 GLN C C 13 176.0200 0.01 . 1 . . . . . . . . 6240 1 344 . 1 1 46 46 GLN CA C 13 56.1576 0.01 . 1 . . . . . . . . 6240 1 345 . 1 1 46 46 GLN CB C 13 28.5547 0.01 . 1 . . . . . . . . 6240 1 346 . 1 1 46 46 GLN CG C 13 34.0340 0.01 . 1 . . . . . . . . 6240 1 347 . 1 1 46 46 GLN HA H 1 4.2240 0.005 . 1 . . . . . . . . 6240 1 348 . 1 1 46 46 GLN HB2 H 1 2.0937 0.005 . 1 . . . . . . . . 6240 1 349 . 1 1 46 46 GLN HB3 H 1 2.2979 0.005 . 1 . . . . . . . . 6240 1 350 . 1 1 46 46 GLN HG2 H 1 2.4158 0.005 . 1 . . . . . . . . 6240 1 351 . 1 1 46 46 GLN HG3 H 1 2.5399 0.005 . 1 . . . . . . . . 6240 1 352 . 1 1 46 46 GLN H H 1 7.2162 0.005 . 1 . . . . . . . . 6240 1 353 . 1 1 46 46 GLN N N 15 118.0166 0.01 . 1 . . . . . . . . 6240 1 354 . 1 1 47 47 GLY C C 13 171.5960 0.01 . 1 . . . . . . . . 6240 1 355 . 1 1 47 47 GLY CA C 13 44.9441 0.01 . 1 . . . . . . . . 6240 1 356 . 1 1 47 47 GLY HA2 H 1 3.5787 0.005 . 1 . . . . . . . . 6240 1 357 . 1 1 47 47 GLY HA3 H 1 4.2088 0.005 . 1 . . . . . . . . 6240 1 358 . 1 1 47 47 GLY H H 1 6.9406 0.005 . 1 . . . . . . . . 6240 1 359 . 1 1 47 47 GLY N N 15 107.8625 0.01 . 1 . . . . . . . . 6240 1 360 . 1 1 48 48 HIS C C 13 171.9880 0.01 . 1 . . . . . . . . 6240 1 361 . 1 1 48 48 HIS CA C 13 53.9349 0.01 . 1 . . . . . . . . 6240 1 362 . 1 1 48 48 HIS CB C 13 31.0551 0.01 . 1 . . . . . . . . 6240 1 363 . 1 1 48 48 HIS HA H 1 4.1410 0.005 . 1 . . . . . . . . 6240 1 364 . 1 1 48 48 HIS HB2 H 1 2.1007 0.005 . 1 . . . . . . . . 6240 1 365 . 1 1 48 48 HIS HB3 H 1 2.4357 0.005 . 1 . . . . . . . . 6240 1 366 . 1 1 48 48 HIS H H 1 8.1860 0.005 . 1 . . . . . . . . 6240 1 367 . 1 1 48 48 HIS N N 15 119.1641 0.01 . 1 . . . . . . . . 6240 1 368 . 1 1 49 49 ALA C C 13 178.4730 0.01 . 1 . . . . . . . . 6240 1 369 . 1 1 49 49 ALA CA C 13 52.1017 0.01 . 1 . . . . . . . . 6240 1 370 . 1 1 49 49 ALA CB C 13 18.9897 0.01 . 1 . . . . . . . . 6240 1 371 . 1 1 49 49 ALA HA H 1 4.2767 0.005 . 1 . . . . . . . . 6240 1 372 . 1 1 49 49 ALA HB1 H 1 0.1604 0.005 . 1 . . . . . . . . 6240 1 373 . 1 1 49 49 ALA HB2 H 1 0.1604 0.005 . 1 . . . . . . . . 6240 1 374 . 1 1 49 49 ALA HB3 H 1 0.1604 0.005 . 1 . . . . . . . . 6240 1 375 . 1 1 49 49 ALA H H 1 8.7104 0.005 . 1 . . . . . . . . 6240 1 376 . 1 1 49 49 ALA N N 15 121.8735 0.01 . 1 . . . . . . . . 6240 1 377 . 1 1 50 50 CYS C C 13 175.5950 0.01 . 1 . . . . . . . . 6240 1 378 . 1 1 50 50 CYS CA C 13 61.1469 0.01 . 1 . . . . . . . . 6240 1 379 . 1 1 50 50 CYS CB C 13 26.3644 0.01 . 1 . . . . . . . . 6240 1 380 . 1 1 50 50 CYS HA H 1 4.0085 0.005 . 1 . . . . . . . . 6240 1 381 . 1 1 50 50 CYS HB2 H 1 2.8587 0.005 . 1 . . . . . . . . 6240 1 382 . 1 1 50 50 CYS HB3 H 1 3.0440 0.005 . 1 . . . . . . . . 6240 1 383 . 1 1 50 50 CYS H H 1 8.9267 0.005 . 1 . . . . . . . . 6240 1 384 . 1 1 50 50 CYS N N 15 123.7646 0.01 . 1 . . . . . . . . 6240 1 385 . 1 1 51 51 GLY C C 13 175.3370 0.01 . 1 . . . . . . . . 6240 1 386 . 1 1 51 51 GLY CA C 13 45.1488 0.01 . 1 . . . . . . . . 6240 1 387 . 1 1 51 51 GLY HA2 H 1 3.7702 0.005 . 1 . . . . . . . . 6240 1 388 . 1 1 51 51 GLY HA3 H 1 4.2840 0.005 . 1 . . . . . . . . 6240 1 389 . 1 1 51 51 GLY H H 1 9.0816 0.005 . 1 . . . . . . . . 6240 1 390 . 1 1 51 51 GLY N N 15 113.9578 0.01 . 1 . . . . . . . . 6240 1 391 . 1 1 52 52 ALA C C 13 176.0360 0.01 . 1 . . . . . . . . 6240 1 392 . 1 1 52 52 ALA CA C 13 53.1352 0.01 . 1 . . . . . . . . 6240 1 393 . 1 1 52 52 ALA CB C 13 21.3593 0.01 . 1 . . . . . . . . 6240 1 394 . 1 1 52 52 ALA HA H 1 4.7396 0.005 . 1 . . . . . . . . 6240 1 395 . 1 1 52 52 ALA HB1 H 1 1.1099 0.005 . 1 . . . . . . . . 6240 1 396 . 1 1 52 52 ALA HB2 H 1 1.1099 0.005 . 1 . . . . . . . . 6240 1 397 . 1 1 52 52 ALA HB3 H 1 1.1099 0.005 . 1 . . . . . . . . 6240 1 398 . 1 1 52 52 ALA H H 1 7.5800 0.005 . 1 . . . . . . . . 6240 1 399 . 1 1 52 52 ALA N N 15 122.0498 0.01 . 1 . . . . . . . . 6240 1 400 . 1 1 53 53 ILE C C 13 174.2010 0.01 . 1 . . . . . . . . 6240 1 401 . 1 1 53 53 ILE CA C 13 59.1678 0.01 . 1 . . . . . . . . 6240 1 402 . 1 1 53 53 ILE CB C 13 40.3180 0.01 . 1 . . . . . . . . 6240 1 403 . 1 1 53 53 ILE CD1 C 13 12.7582 0.01 . 1 . . . . . . . . 6240 1 404 . 1 1 53 53 ILE CG1 C 13 27.6364 0.01 . 1 . . . . . . . . 6240 1 405 . 1 1 53 53 ILE CG2 C 13 16.2956 0.01 . 1 . . . . . . . . 6240 1 406 . 1 1 53 53 ILE HA H 1 4.0595 0.005 . 1 . . . . . . . . 6240 1 407 . 1 1 53 53 ILE HB H 1 1.7661 0.005 . 1 . . . . . . . . 6240 1 408 . 1 1 53 53 ILE HD11 H 1 0.6027 0.005 . 1 . . . . . . . . 6240 1 409 . 1 1 53 53 ILE HD12 H 1 0.6027 0.005 . 1 . . . . . . . . 6240 1 410 . 1 1 53 53 ILE HD13 H 1 0.6027 0.005 . 1 . . . . . . . . 6240 1 411 . 1 1 53 53 ILE HG12 H 1 1.1207 0.005 . 1 . . . . . . . . 6240 1 412 . 1 1 53 53 ILE HG13 H 1 1.4338 0.005 . 1 . . . . . . . . 6240 1 413 . 1 1 53 53 ILE HG21 H 1 0.2796 0.005 . 1 . . . . . . . . 6240 1 414 . 1 1 53 53 ILE HG22 H 1 0.2796 0.005 . 1 . . . . . . . . 6240 1 415 . 1 1 53 53 ILE HG23 H 1 0.2796 0.005 . 1 . . . . . . . . 6240 1 416 . 1 1 53 53 ILE H H 1 8.7375 0.005 . 1 . . . . . . . . 6240 1 417 . 1 1 53 53 ILE N N 15 120.9160 0.01 . 1 . . . . . . . . 6240 1 418 . 1 1 54 54 ASN C C 13 174.5610 0.01 . 1 . . . . . . . . 6240 1 419 . 1 1 54 54 ASN CA C 13 51.1401 0.01 . 1 . . . . . . . . 6240 1 420 . 1 1 54 54 ASN CB C 13 39.3392 0.01 . 1 . . . . . . . . 6240 1 421 . 1 1 54 54 ASN HA H 1 5.3006 0.005 . 1 . . . . . . . . 6240 1 422 . 1 1 54 54 ASN HB2 H 1 -0.2699 0.005 . 1 . . . . . . . . 6240 1 423 . 1 1 54 54 ASN HB3 H 1 1.6955 0.005 . 1 . . . . . . . . 6240 1 424 . 1 1 54 54 ASN H H 1 8.5221 0.005 . 1 . . . . . . . . 6240 1 425 . 1 1 54 54 ASN N N 15 126.0397 0.01 . 1 . . . . . . . . 6240 1 426 . 1 1 55 55 VAL CA C 13 60.3140 0.01 . 1 . . . . . . . . 6240 1 427 . 1 1 55 55 VAL CB C 13 33.7626 0.01 . 1 . . . . . . . . 6240 1 428 . 1 1 55 55 VAL CG1 C 13 22.6820 0.01 . 1 . . . . . . . . 6240 1 429 . 1 1 55 55 VAL CG2 C 13 20.0065 0.01 . 1 . . . . . . . . 6240 1 430 . 1 1 55 55 VAL HA H 1 4.2880 0.005 . 1 . . . . . . . . 6240 1 431 . 1 1 55 55 VAL HB H 1 1.9654 0.005 . 1 . . . . . . . . 6240 1 432 . 1 1 55 55 VAL HG11 H 1 0.8834 0.005 . 1 . . . . . . . . 6240 1 433 . 1 1 55 55 VAL HG12 H 1 0.8834 0.005 . 1 . . . . . . . . 6240 1 434 . 1 1 55 55 VAL HG13 H 1 0.8834 0.005 . 1 . . . . . . . . 6240 1 435 . 1 1 55 55 VAL HG21 H 1 0.6074 0.005 . 1 . . . . . . . . 6240 1 436 . 1 1 55 55 VAL HG22 H 1 0.6074 0.005 . 1 . . . . . . . . 6240 1 437 . 1 1 55 55 VAL HG23 H 1 0.6074 0.005 . 1 . . . . . . . . 6240 1 438 . 1 1 55 55 VAL H H 1 7.4185 0.005 . 1 . . . . . . . . 6240 1 439 . 1 1 55 55 VAL N N 15 125.7460 0.01 . 1 . . . . . . . . 6240 1 440 . 1 1 56 56 PRO C C 13 177.5380 0.01 . 1 . . . . . . . . 6240 1 441 . 1 1 56 56 PRO CA C 13 62.3302 0.01 . 1 . . . . . . . . 6240 1 442 . 1 1 56 56 PRO CB C 13 33.6253 0.01 . 1 . . . . . . . . 6240 1 443 . 1 1 56 56 PRO CD C 13 50.9666 0.01 . 1 . . . . . . . . 6240 1 444 . 1 1 56 56 PRO CG C 13 28.1251 0.01 . 1 . . . . . . . . 6240 1 445 . 1 1 56 56 PRO HA H 1 4.0949 0.005 . 1 . . . . . . . . 6240 1 446 . 1 1 56 56 PRO HB2 H 1 1.9079 0.005 . 1 . . . . . . . . 6240 1 447 . 1 1 56 56 PRO HB3 H 1 2.2362 0.005 . 1 . . . . . . . . 6240 1 448 . 1 1 56 56 PRO HD2 H 1 3.3266 0.005 . 1 . . . . . . . . 6240 1 449 . 1 1 56 56 PRO HD3 H 1 3.6448 0.005 . 1 . . . . . . . . 6240 1 450 . 1 1 56 56 PRO HG2 H 1 2.0279 0.005 . 1 . . . . . . . . 6240 1 451 . 1 1 56 56 PRO HG3 H 1 2.1745 0.005 . 1 . . . . . . . . 6240 1 452 . 1 1 57 57 TYR C C 13 175.3030 0.01 . 1 . . . . . . . . 6240 1 453 . 1 1 57 57 TYR CA C 13 60.7031 0.01 . 1 . . . . . . . . 6240 1 454 . 1 1 57 57 TYR CB C 13 40.2886 0.01 . 1 . . . . . . . . 6240 1 455 . 1 1 57 57 TYR HA H 1 4.1419 0.005 . 1 . . . . . . . . 6240 1 456 . 1 1 57 57 TYR HB2 H 1 2.2906 0.005 . 1 . . . . . . . . 6240 1 457 . 1 1 57 57 TYR HB3 H 1 2.6979 0.005 . 1 . . . . . . . . 6240 1 458 . 1 1 57 57 TYR H H 1 8.8021 0.005 . 1 . . . . . . . . 6240 1 459 . 1 1 57 57 TYR N N 15 124.1552 0.01 . 1 . . . . . . . . 6240 1 460 . 1 1 58 58 MET C C 13 174.8740 0.01 . 1 . . . . . . . . 6240 1 461 . 1 1 58 58 MET CA C 13 52.7018 0.01 . 1 . . . . . . . . 6240 1 462 . 1 1 58 58 MET CB C 13 35.8657 0.01 . 1 . . . . . . . . 6240 1 463 . 1 1 58 58 MET CG C 13 32.4150 0.01 . 1 . . . . . . . . 6240 1 464 . 1 1 58 58 MET HA H 1 4.8213 0.005 . 1 . . . . . . . . 6240 1 465 . 1 1 58 58 MET HB2 H 1 1.7877 0.005 . 1 . . . . . . . . 6240 1 466 . 1 1 58 58 MET HB3 H 1 1.8114 0.005 . 1 . . . . . . . . 6240 1 467 . 1 1 58 58 MET HG2 H 1 2.1597 0.005 . 1 . . . . . . . . 6240 1 468 . 1 1 58 58 MET HG3 H 1 2.5953 0.005 . 1 . . . . . . . . 6240 1 469 . 1 1 58 58 MET H H 1 7.7723 0.005 . 1 . . . . . . . . 6240 1 470 . 1 1 58 58 MET N N 15 112.1546 0.01 . 1 . . . . . . . . 6240 1 471 . 1 1 59 59 ASN C C 13 174.5470 0.01 . 1 . . . . . . . . 6240 1 472 . 1 1 59 59 ASN CA C 13 51.4963 0.01 . 1 . . . . . . . . 6240 1 473 . 1 1 59 59 ASN CB C 13 41.2627 0.01 . 1 . . . . . . . . 6240 1 474 . 1 1 59 59 ASN HA H 1 5.0269 0.005 . 1 . . . . . . . . 6240 1 475 . 1 1 59 59 ASN HB2 H 1 2.5572 0.005 . 1 . . . . . . . . 6240 1 476 . 1 1 59 59 ASN HB3 H 1 2.7111 0.005 . 1 . . . . . . . . 6240 1 477 . 1 1 59 59 ASN H H 1 9.0922 0.005 . 1 . . . . . . . . 6240 1 478 . 1 1 59 59 ASN N N 15 118.3627 0.01 . 1 . . . . . . . . 6240 1 479 . 1 1 60 60 ARG C C 13 175.8610 0.01 . 1 . . . . . . . . 6240 1 480 . 1 1 60 60 ARG CA C 13 56.8338 0.01 . 1 . . . . . . . . 6240 1 481 . 1 1 60 60 ARG CB C 13 31.1558 0.01 . 1 . . . . . . . . 6240 1 482 . 1 1 60 60 ARG CD C 13 43.2983 0.01 . 1 . . . . . . . . 6240 1 483 . 1 1 60 60 ARG CG C 13 27.5560 0.01 . 1 . . . . . . . . 6240 1 484 . 1 1 60 60 ARG HA H 1 4.5290 0.005 . 1 . . . . . . . . 6240 1 485 . 1 1 60 60 ARG HB2 H 1 1.7271 0.005 . 1 . . . . . . . . 6240 1 486 . 1 1 60 60 ARG HB3 H 1 1.9362 0.005 . 1 . . . . . . . . 6240 1 487 . 1 1 60 60 ARG HD2 H 1 3.2028 0.005 . 1 . . . . . . . . 6240 1 488 . 1 1 60 60 ARG HG2 H 1 1.6168 0.005 . 1 . . . . . . . . 6240 1 489 . 1 1 60 60 ARG H H 1 9.2572 0.005 . 1 . . . . . . . . 6240 1 490 . 1 1 60 60 ARG N N 15 122.8199 0.01 . 1 . . . . . . . . 6240 1 491 . 1 1 61 61 GLY C C 13 174.2720 0.01 . 1 . . . . . . . . 6240 1 492 . 1 1 61 61 GLY CA C 13 44.1985 0.01 . 1 . . . . . . . . 6240 1 493 . 1 1 61 61 GLY HA2 H 1 3.8871 0.005 . 1 . . . . . . . . 6240 1 494 . 1 1 61 61 GLY HA3 H 1 4.5120 0.005 . 1 . . . . . . . . 6240 1 495 . 1 1 61 61 GLY H H 1 8.1260 0.005 . 1 . . . . . . . . 6240 1 496 . 1 1 61 61 GLY N N 15 114.8675 0.01 . 1 . . . . . . . . 6240 1 497 . 1 1 62 62 ALA C C 13 179.3380 0.01 . 1 . . . . . . . . 6240 1 498 . 1 1 62 62 ALA CA C 13 55.0148 0.01 . 1 . . . . . . . . 6240 1 499 . 1 1 62 62 ALA CB C 13 18.5050 0.01 . 1 . . . . . . . . 6240 1 500 . 1 1 62 62 ALA HA H 1 4.1149 0.005 . 1 . . . . . . . . 6240 1 501 . 1 1 62 62 ALA HB1 H 1 1.4417 0.005 . 1 . . . . . . . . 6240 1 502 . 1 1 62 62 ALA HB2 H 1 1.4417 0.005 . 1 . . . . . . . . 6240 1 503 . 1 1 62 62 ALA HB3 H 1 1.4417 0.005 . 1 . . . . . . . . 6240 1 504 . 1 1 62 62 ALA H H 1 8.7701 0.005 . 1 . . . . . . . . 6240 1 505 . 1 1 62 62 ALA N N 15 124.1432 0.01 . 1 . . . . . . . . 6240 1 506 . 1 1 63 63 SER C C 13 173.8280 0.01 . 1 . . . . . . . . 6240 1 507 . 1 1 63 63 SER CA C 13 57.4701 0.01 . 1 . . . . . . . . 6240 1 508 . 1 1 63 63 SER CB C 13 63.5322 0.01 . 1 . . . . . . . . 6240 1 509 . 1 1 63 63 SER HA H 1 4.6029 0.005 . 1 . . . . . . . . 6240 1 510 . 1 1 63 63 SER HB3 H 1 3.8821 0.005 . 1 . . . . . . . . 6240 1 511 . 1 1 63 63 SER H H 1 8.3821 0.005 . 1 . . . . . . . . 6240 1 512 . 1 1 63 63 SER N N 15 110.1129 0.01 . 1 . . . . . . . . 6240 1 513 . 1 1 64 64 GLY C C 13 173.4620 0.01 . 1 . . . . . . . . 6240 1 514 . 1 1 64 64 GLY CA C 13 44.2689 0.01 . 1 . . . . . . . . 6240 1 515 . 1 1 64 64 GLY HA2 H 1 4.4221 0.005 . 1 . . . . . . . . 6240 1 516 . 1 1 64 64 GLY HA3 H 1 3.7583 0.005 . 1 . . . . . . . . 6240 1 517 . 1 1 64 64 GLY H H 1 7.5905 0.005 . 1 . . . . . . . . 6240 1 518 . 1 1 64 64 GLY N N 15 109.7061 0.01 . 1 . . . . . . . . 6240 1 519 . 1 1 65 65 MET C C 13 176.4110 0.01 . 1 . . . . . . . . 6240 1 520 . 1 1 65 65 MET CA C 13 54.8216 0.01 . 1 . . . . . . . . 6240 1 521 . 1 1 65 65 MET CB C 13 34.1895 0.01 . 1 . . . . . . . . 6240 1 522 . 1 1 65 65 MET CG C 13 32.7127 0.01 . 1 . . . . . . . . 6240 1 523 . 1 1 65 65 MET HA H 1 5.1117 0.005 . 1 . . . . . . . . 6240 1 524 . 1 1 65 65 MET HB2 H 1 1.8071 0.005 . 1 . . . . . . . . 6240 1 525 . 1 1 65 65 MET HB3 H 1 2.0007 0.005 . 1 . . . . . . . . 6240 1 526 . 1 1 65 65 MET HG2 H 1 2.4627 0.005 . 1 . . . . . . . . 6240 1 527 . 1 1 65 65 MET HG3 H 1 2.6475 0.005 . 1 . . . . . . . . 6240 1 528 . 1 1 65 65 MET H H 1 8.6144 0.005 . 1 . . . . . . . . 6240 1 529 . 1 1 65 65 MET N N 15 120.3884 0.01 . 1 . . . . . . . . 6240 1 530 . 1 1 66 66 SER C C 13 173.3050 0.01 . 1 . . . . . . . . 6240 1 531 . 1 1 66 66 SER CA C 13 56.7398 0.01 . 1 . . . . . . . . 6240 1 532 . 1 1 66 66 SER CB C 13 65.6084 0.01 . 1 . . . . . . . . 6240 1 533 . 1 1 66 66 SER HA H 1 4.6871 0.005 . 1 . . . . . . . . 6240 1 534 . 1 1 66 66 SER HB3 H 1 3.7492 0.005 . 1 . . . . . . . . 6240 1 535 . 1 1 66 66 SER H H 1 8.9092 0.005 . 1 . . . . . . . . 6240 1 536 . 1 1 66 66 SER N N 15 116.6285 0.01 . 1 . . . . . . . . 6240 1 537 . 1 1 67 67 LYS C C 13 176.3820 0.01 . 1 . . . . . . . . 6240 1 538 . 1 1 67 67 LYS CA C 13 57.9847 0.01 . 1 . . . . . . . . 6240 1 539 . 1 1 67 67 LYS CB C 13 32.3886 0.01 . 1 . . . . . . . . 6240 1 540 . 1 1 67 67 LYS CD C 13 28.7802 0.01 . 1 . . . . . . . . 6240 1 541 . 1 1 67 67 LYS CE C 13 41.7720 0.01 . 1 . . . . . . . . 6240 1 542 . 1 1 67 67 LYS CG C 13 24.9187 0.01 . 1 . . . . . . . . 6240 1 543 . 1 1 67 67 LYS HA H 1 4.0662 0.005 . 1 . . . . . . . . 6240 1 544 . 1 1 67 67 LYS HB2 H 1 1.5547 0.005 . 1 . . . . . . . . 6240 1 545 . 1 1 67 67 LYS HD2 H 1 1.3849 0.005 . 1 . . . . . . . . 6240 1 546 . 1 1 67 67 LYS HD3 H 1 1.4714 0.005 . 1 . . . . . . . . 6240 1 547 . 1 1 67 67 LYS HE3 H 1 2.7437 0.005 . 1 . . . . . . . . 6240 1 548 . 1 1 67 67 LYS HG2 H 1 0.9979 0.005 . 1 . . . . . . . . 6240 1 549 . 1 1 67 67 LYS H H 1 8.7767 0.005 . 1 . . . . . . . . 6240 1 550 . 1 1 67 67 LYS N N 15 124.9394 0.01 . 1 . . . . . . . . 6240 1 551 . 1 1 68 68 ASN C C 13 177.1790 0.01 . 1 . . . . . . . . 6240 1 552 . 1 1 68 68 ASN CA C 13 51.8783 0.01 . 1 . . . . . . . . 6240 1 553 . 1 1 68 68 ASN CB C 13 37.1654 0.01 . 1 . . . . . . . . 6240 1 554 . 1 1 68 68 ASN HA H 1 4.7517 0.005 . 1 . . . . . . . . 6240 1 555 . 1 1 68 68 ASN HB2 H 1 3.0372 0.005 . 1 . . . . . . . . 6240 1 556 . 1 1 68 68 ASN HB3 H 1 2.3245 0.005 . 1 . . . . . . . . 6240 1 557 . 1 1 68 68 ASN H H 1 8.2314 0.005 . 1 . . . . . . . . 6240 1 558 . 1 1 68 68 ASN N N 15 121.4588 0.01 . 1 . . . . . . . . 6240 1 559 . 1 1 69 69 THR C C 13 174.9430 0.01 . 1 . . . . . . . . 6240 1 560 . 1 1 69 69 THR CA C 13 64.5504 0.01 . 1 . . . . . . . . 6240 1 561 . 1 1 69 69 THR CB C 13 68.0324 0.01 . 1 . . . . . . . . 6240 1 562 . 1 1 69 69 THR CG2 C 13 21.8616 0.01 . 1 . . . . . . . . 6240 1 563 . 1 1 69 69 THR HA H 1 4.0588 0.005 . 1 . . . . . . . . 6240 1 564 . 1 1 69 69 THR HB H 1 4.3927 0.005 . 1 . . . . . . . . 6240 1 565 . 1 1 69 69 THR HG21 H 1 1.2567 0.005 . 1 . . . . . . . . 6240 1 566 . 1 1 69 69 THR HG22 H 1 1.2567 0.005 . 1 . . . . . . . . 6240 1 567 . 1 1 69 69 THR HG23 H 1 1.2567 0.005 . 1 . . . . . . . . 6240 1 568 . 1 1 69 69 THR H H 1 8.8492 0.005 . 1 . . . . . . . . 6240 1 569 . 1 1 69 69 THR N N 15 123.0781 0.01 . 1 . . . . . . . . 6240 1 570 . 1 1 70 70 ASP C C 13 174.8270 0.01 . 1 . . . . . . . . 6240 1 571 . 1 1 70 70 ASP CA C 13 54.0416 0.01 . 1 . . . . . . . . 6240 1 572 . 1 1 70 70 ASP CB C 13 41.2964 0.01 . 1 . . . . . . . . 6240 1 573 . 1 1 70 70 ASP HA H 1 5.1121 0.005 . 1 . . . . . . . . 6240 1 574 . 1 1 70 70 ASP HB2 H 1 2.5307 0.005 . 1 . . . . . . . . 6240 1 575 . 1 1 70 70 ASP HB3 H 1 3.0247 0.005 . 1 . . . . . . . . 6240 1 576 . 1 1 70 70 ASP H H 1 7.7406 0.005 . 1 . . . . . . . . 6240 1 577 . 1 1 70 70 ASP N N 15 120.3022 0.01 . 1 . . . . . . . . 6240 1 578 . 1 1 71 71 PHE C C 13 175.6520 0.01 . 1 . . . . . . . . 6240 1 579 . 1 1 71 71 PHE CA C 13 62.9019 0.01 . 1 . . . . . . . . 6240 1 580 . 1 1 71 71 PHE CB C 13 40.3929 0.01 . 1 . . . . . . . . 6240 1 581 . 1 1 71 71 PHE HA H 1 3.8800 0.005 . 1 . . . . . . . . 6240 1 582 . 1 1 71 71 PHE HB2 H 1 2.9632 0.005 . 1 . . . . . . . . 6240 1 583 . 1 1 71 71 PHE HB3 H 1 3.4934 0.005 . 1 . . . . . . . . 6240 1 584 . 1 1 71 71 PHE H H 1 7.2225 0.005 . 1 . . . . . . . . 6240 1 585 . 1 1 71 71 PHE N N 15 119.9368 0.01 . 1 . . . . . . . . 6240 1 586 . 1 1 72 72 LEU C C 13 178.1800 0.01 . 1 . . . . . . . . 6240 1 587 . 1 1 72 72 LEU CA C 13 58.2458 0.01 . 1 . . . . . . . . 6240 1 588 . 1 1 72 72 LEU CB C 13 40.9532 0.01 . 1 . . . . . . . . 6240 1 589 . 1 1 72 72 LEU CD1 C 13 24.5196 0.01 . 1 . . . . . . . . 6240 1 590 . 1 1 72 72 LEU CD2 C 13 23.6677 0.01 . 1 . . . . . . . . 6240 1 591 . 1 1 72 72 LEU CG C 13 27.2625 0.01 . 1 . . . . . . . . 6240 1 592 . 1 1 72 72 LEU HA H 1 3.5927 0.005 . 1 . . . . . . . . 6240 1 593 . 1 1 72 72 LEU HB2 H 1 1.5601 0.005 . 1 . . . . . . . . 6240 1 594 . 1 1 72 72 LEU HB3 H 1 1.8322 0.005 . 1 . . . . . . . . 6240 1 595 . 1 1 72 72 LEU HD11 H 1 1.0328 0.005 . 1 . . . . . . . . 6240 1 596 . 1 1 72 72 LEU HD12 H 1 1.0328 0.005 . 1 . . . . . . . . 6240 1 597 . 1 1 72 72 LEU HD13 H 1 1.0328 0.005 . 1 . . . . . . . . 6240 1 598 . 1 1 72 72 LEU HD21 H 1 0.8829 0.005 . 1 . . . . . . . . 6240 1 599 . 1 1 72 72 LEU HD22 H 1 0.8829 0.005 . 1 . . . . . . . . 6240 1 600 . 1 1 72 72 LEU HD23 H 1 0.8829 0.005 . 1 . . . . . . . . 6240 1 601 . 1 1 72 72 LEU HG H 1 1.9158 0.005 . 1 . . . . . . . . 6240 1 602 . 1 1 72 72 LEU H H 1 8.7450 0.005 . 1 . . . . . . . . 6240 1 603 . 1 1 72 72 LEU N N 15 117.3882 0.01 . 1 . . . . . . . . 6240 1 604 . 1 1 73 73 GLU C C 13 179.6310 0.01 . 1 . . . . . . . . 6240 1 605 . 1 1 73 73 GLU CA C 13 59.6919 0.01 . 1 . . . . . . . . 6240 1 606 . 1 1 73 73 GLU CB C 13 29.3462 0.01 . 1 . . . . . . . . 6240 1 607 . 1 1 73 73 GLU CG C 13 36.4895 0.01 . 1 . . . . . . . . 6240 1 608 . 1 1 73 73 GLU HA H 1 3.9505 0.005 . 1 . . . . . . . . 6240 1 609 . 1 1 73 73 GLU HB2 H 1 2.0219 0.005 . 1 . . . . . . . . 6240 1 610 . 1 1 73 73 GLU HB3 H 1 2.0899 0.005 . 1 . . . . . . . . 6240 1 611 . 1 1 73 73 GLU HG3 H 1 2.2617 0.005 . 1 . . . . . . . . 6240 1 612 . 1 1 73 73 GLU H H 1 8.2586 0.005 . 1 . . . . . . . . 6240 1 613 . 1 1 73 73 GLU N N 15 121.8798 0.01 . 1 . . . . . . . . 6240 1 614 . 1 1 74 74 GLN C C 13 180.7060 0.01 . 1 . . . . . . . . 6240 1 615 . 1 1 74 74 GLN CA C 13 58.9702 0.01 . 1 . . . . . . . . 6240 1 616 . 1 1 74 74 GLN CB C 13 28.5572 0.01 . 1 . . . . . . . . 6240 1 617 . 1 1 74 74 GLN CG C 13 34.5757 0.01 . 1 . . . . . . . . 6240 1 618 . 1 1 74 74 GLN HA H 1 4.0263 0.005 . 1 . . . . . . . . 6240 1 619 . 1 1 74 74 GLN HB2 H 1 1.9229 0.005 . 1 . . . . . . . . 6240 1 620 . 1 1 74 74 GLN HB3 H 1 2.0936 0.005 . 1 . . . . . . . . 6240 1 621 . 1 1 74 74 GLN HG2 H 1 2.4156 0.005 . 1 . . . . . . . . 6240 1 622 . 1 1 74 74 GLN HG3 H 1 2.5883 0.005 . 1 . . . . . . . . 6240 1 623 . 1 1 74 74 GLN H H 1 8.3927 0.005 . 1 . . . . . . . . 6240 1 624 . 1 1 74 74 GLN N N 15 119.4169 0.01 . 1 . . . . . . . . 6240 1 625 . 1 1 75 75 VAL C C 13 179.0670 0.01 . 1 . . . . . . . . 6240 1 626 . 1 1 75 75 VAL CA C 13 68.6694 0.01 . 1 . . . . . . . . 6240 1 627 . 1 1 75 75 VAL CB C 13 31.3383 0.01 . 1 . . . . . . . . 6240 1 628 . 1 1 75 75 VAL CG1 C 13 21.6985 0.01 . 1 . . . . . . . . 6240 1 629 . 1 1 75 75 VAL CG2 C 13 23.9319 0.01 . 1 . . . . . . . . 6240 1 630 . 1 1 75 75 VAL HA H 1 3.4383 0.005 . 1 . . . . . . . . 6240 1 631 . 1 1 75 75 VAL HB H 1 1.6502 0.005 . 1 . . . . . . . . 6240 1 632 . 1 1 75 75 VAL HG11 H 1 0.4677 0.005 . 1 . . . . . . . . 6240 1 633 . 1 1 75 75 VAL HG12 H 1 0.4677 0.005 . 1 . . . . . . . . 6240 1 634 . 1 1 75 75 VAL HG13 H 1 0.4677 0.005 . 1 . . . . . . . . 6240 1 635 . 1 1 75 75 VAL HG21 H 1 0.1280 0.005 . 1 . . . . . . . . 6240 1 636 . 1 1 75 75 VAL HG22 H 1 0.1280 0.005 . 1 . . . . . . . . 6240 1 637 . 1 1 75 75 VAL HG23 H 1 0.1280 0.005 . 1 . . . . . . . . 6240 1 638 . 1 1 75 75 VAL H H 1 8.7999 0.005 . 1 . . . . . . . . 6240 1 639 . 1 1 75 75 VAL N N 15 121.9549 0.01 . 1 . . . . . . . . 6240 1 640 . 1 1 76 76 SER C C 13 174.0510 0.01 . 1 . . . . . . . . 6240 1 641 . 1 1 76 76 SER CA C 13 61.5242 0.01 . 1 . . . . . . . . 6240 1 642 . 1 1 76 76 SER CB C 13 63.1134 0.01 . 1 . . . . . . . . 6240 1 643 . 1 1 76 76 SER HA H 1 4.8861 0.005 . 1 . . . . . . . . 6240 1 644 . 1 1 76 76 SER HB2 H 1 4.0701 0.005 . 1 . . . . . . . . 6240 1 645 . 1 1 76 76 SER HB3 H 1 4.1611 0.005 . 1 . . . . . . . . 6240 1 646 . 1 1 76 76 SER H H 1 8.2998 0.005 . 1 . . . . . . . . 6240 1 647 . 1 1 76 76 SER N N 15 115.5858 0.01 . 1 . . . . . . . . 6240 1 648 . 1 1 77 77 SER C C 13 174.2490 0.01 . 1 . . . . . . . . 6240 1 649 . 1 1 77 77 SER CA C 13 60.3184 0.01 . 1 . . . . . . . . 6240 1 650 . 1 1 77 77 SER CB C 13 63.1077 0.01 . 1 . . . . . . . . 6240 1 651 . 1 1 77 77 SER HA H 1 4.2400 0.005 . 1 . . . . . . . . 6240 1 652 . 1 1 77 77 SER HB3 H 1 3.7179 0.005 . 1 . . . . . . . . 6240 1 653 . 1 1 77 77 SER H H 1 7.4520 0.005 . 1 . . . . . . . . 6240 1 654 . 1 1 77 77 SER N N 15 114.9395 0.01 . 1 . . . . . . . . 6240 1 655 . 1 1 78 78 HIS C C 13 174.0650 0.01 . 1 . . . . . . . . 6240 1 656 . 1 1 78 78 HIS CA C 13 56.8873 0.01 . 1 . . . . . . . . 6240 1 657 . 1 1 78 78 HIS CB C 13 32.7629 0.01 . 1 . . . . . . . . 6240 1 658 . 1 1 78 78 HIS HA H 1 4.4622 0.005 . 1 . . . . . . . . 6240 1 659 . 1 1 78 78 HIS HB2 H 1 2.2443 0.005 . 1 . . . . . . . . 6240 1 660 . 1 1 78 78 HIS HB3 H 1 2.5393 0.005 . 1 . . . . . . . . 6240 1 661 . 1 1 78 78 HIS H H 1 7.5876 0.005 . 1 . . . . . . . . 6240 1 662 . 1 1 78 78 HIS N N 15 117.3095 0.01 . 1 . . . . . . . . 6240 1 663 . 1 1 79 79 PHE C C 13 175.0540 0.01 . 1 . . . . . . . . 6240 1 664 . 1 1 79 79 PHE CA C 13 56.4498 0.01 . 1 . . . . . . . . 6240 1 665 . 1 1 79 79 PHE CB C 13 42.7991 0.01 . 1 . . . . . . . . 6240 1 666 . 1 1 79 79 PHE HA H 1 4.9234 0.005 . 1 . . . . . . . . 6240 1 667 . 1 1 79 79 PHE HB2 H 1 2.6715 0.005 . 1 . . . . . . . . 6240 1 668 . 1 1 79 79 PHE HB3 H 1 3.3575 0.005 . 1 . . . . . . . . 6240 1 669 . 1 1 79 79 PHE H H 1 8.2259 0.005 . 1 . . . . . . . . 6240 1 670 . 1 1 79 79 PHE N N 15 117.3021 0.01 . 1 . . . . . . . . 6240 1 671 . 1 1 80 80 GLY C C 13 175.2700 0.01 . 1 . . . . . . . . 6240 1 672 . 1 1 80 80 GLY CA C 13 44.1080 0.01 . 1 . . . . . . . . 6240 1 673 . 1 1 80 80 GLY HA3 H 1 3.6954 0.005 . 1 . . . . . . . . 6240 1 674 . 1 1 80 80 GLY H H 1 8.7721 0.005 . 1 . . . . . . . . 6240 1 675 . 1 1 80 80 GLY N N 15 108.7806 0.01 . 1 . . . . . . . . 6240 1 676 . 1 1 81 81 GLN C C 13 177.9890 0.01 . 1 . . . . . . . . 6240 1 677 . 1 1 81 81 GLN CA C 13 58.8436 0.01 . 1 . . . . . . . . 6240 1 678 . 1 1 81 81 GLN CB C 13 28.0240 0.01 . 1 . . . . . . . . 6240 1 679 . 1 1 81 81 GLN CG C 13 34.7336 0.01 . 1 . . . . . . . . 6240 1 680 . 1 1 81 81 GLN HA H 1 3.1856 0.005 . 1 . . . . . . . . 6240 1 681 . 1 1 81 81 GLN HB2 H 1 1.6603 0.005 . 1 . . . . . . . . 6240 1 682 . 1 1 81 81 GLN HB3 H 1 1.8515 0.005 . 1 . . . . . . . . 6240 1 683 . 1 1 81 81 GLN HG2 H 1 1.2029 0.005 . 1 . . . . . . . . 6240 1 684 . 1 1 81 81 GLN HG3 H 1 1.7734 0.005 . 1 . . . . . . . . 6240 1 685 . 1 1 81 81 GLN H H 1 8.2642 0.005 . 1 . . . . . . . . 6240 1 686 . 1 1 81 81 GLN N N 15 117.6421 0.01 . 1 . . . . . . . . 6240 1 687 . 1 1 82 82 SER C C 13 174.7870 0.01 . 1 . . . . . . . . 6240 1 688 . 1 1 82 82 SER CA C 13 57.3280 0.01 . 1 . . . . . . . . 6240 1 689 . 1 1 82 82 SER CB C 13 63.4463 0.01 . 1 . . . . . . . . 6240 1 690 . 1 1 82 82 SER HA H 1 4.6139 0.005 . 1 . . . . . . . . 6240 1 691 . 1 1 82 82 SER HB2 H 1 3.7990 0.005 . 1 . . . . . . . . 6240 1 692 . 1 1 82 82 SER HB3 H 1 3.9535 0.005 . 1 . . . . . . . . 6240 1 693 . 1 1 82 82 SER H H 1 8.2539 0.005 . 1 . . . . . . . . 6240 1 694 . 1 1 82 82 SER N N 15 111.8961 0.01 . 1 . . . . . . . . 6240 1 695 . 1 1 83 83 ASP C C 13 175.2630 0.01 . 1 . . . . . . . . 6240 1 696 . 1 1 83 83 ASP CA C 13 55.2873 0.01 . 1 . . . . . . . . 6240 1 697 . 1 1 83 83 ASP CB C 13 40.3961 0.01 . 1 . . . . . . . . 6240 1 698 . 1 1 83 83 ASP HA H 1 4.3411 0.005 . 1 . . . . . . . . 6240 1 699 . 1 1 83 83 ASP HB2 H 1 2.5656 0.005 . 1 . . . . . . . . 6240 1 700 . 1 1 83 83 ASP HB3 H 1 2.9788 0.005 . 1 . . . . . . . . 6240 1 701 . 1 1 83 83 ASP H H 1 7.5744 0.005 . 1 . . . . . . . . 6240 1 702 . 1 1 83 83 ASP N N 15 123.4335 0.01 . 1 . . . . . . . . 6240 1 703 . 1 1 84 84 ASN CA C 13 53.2262 0.01 . 1 . . . . . . . . 6240 1 704 . 1 1 84 84 ASN CB C 13 36.6789 0.01 . 1 . . . . . . . . 6240 1 705 . 1 1 84 84 ASN H H 1 8.3528 0.005 . 1 . . . . . . . . 6240 1 706 . 1 1 84 84 ASN N N 15 119.4463 0.01 . 1 . . . . . . . . 6240 1 707 . 1 1 85 85 ILE C C 13 175.2630 0.01 . 1 . . . . . . . . 6240 1 708 . 1 1 85 85 ILE CA C 13 60.1051 0.01 . 1 . . . . . . . . 6240 1 709 . 1 1 85 85 ILE CB C 13 44.0517 0.01 . 1 . . . . . . . . 6240 1 710 . 1 1 85 85 ILE CD1 C 13 13.7310 0.01 . 1 . . . . . . . . 6240 1 711 . 1 1 85 85 ILE CG1 C 13 26.6267 0.01 . 1 . . . . . . . . 6240 1 712 . 1 1 85 85 ILE CG2 C 13 18.6287 0.01 . 1 . . . . . . . . 6240 1 713 . 1 1 85 85 ILE HA H 1 4.9049 0.005 . 1 . . . . . . . . 6240 1 714 . 1 1 85 85 ILE HB H 1 1.2389 0.005 . 1 . . . . . . . . 6240 1 715 . 1 1 85 85 ILE HD11 H 1 0.3409 0.005 . 1 . . . . . . . . 6240 1 716 . 1 1 85 85 ILE HD12 H 1 0.3409 0.005 . 1 . . . . . . . . 6240 1 717 . 1 1 85 85 ILE HD13 H 1 0.3409 0.005 . 1 . . . . . . . . 6240 1 718 . 1 1 85 85 ILE HG12 H 1 0.2074 0.005 . 1 . . . . . . . . 6240 1 719 . 1 1 85 85 ILE HG13 H 1 1.2073 0.005 . 1 . . . . . . . . 6240 1 720 . 1 1 85 85 ILE HG21 H 1 0.3493 0.005 . 1 . . . . . . . . 6240 1 721 . 1 1 85 85 ILE HG22 H 1 0.3493 0.005 . 1 . . . . . . . . 6240 1 722 . 1 1 85 85 ILE HG23 H 1 0.3493 0.005 . 1 . . . . . . . . 6240 1 723 . 1 1 86 86 ILE C C 13 173.0310 0.01 . 1 . . . . . . . . 6240 1 724 . 1 1 86 86 ILE CA C 13 58.8250 0.01 . 1 . . . . . . . . 6240 1 725 . 1 1 86 86 ILE CB C 13 38.1654 0.01 . 1 . . . . . . . . 6240 1 726 . 1 1 86 86 ILE CD1 C 13 14.7867 0.01 . 1 . . . . . . . . 6240 1 727 . 1 1 86 86 ILE CG1 C 13 25.4560 0.01 . 1 . . . . . . . . 6240 1 728 . 1 1 86 86 ILE CG2 C 13 19.2153 0.01 . 1 . . . . . . . . 6240 1 729 . 1 1 86 86 ILE HA H 1 5.1054 0.005 . 1 . . . . . . . . 6240 1 730 . 1 1 86 86 ILE HB H 1 1.4233 0.005 . 1 . . . . . . . . 6240 1 731 . 1 1 86 86 ILE HD11 H 1 0.8238 0.005 . 1 . . . . . . . . 6240 1 732 . 1 1 86 86 ILE HD12 H 1 0.8238 0.005 . 1 . . . . . . . . 6240 1 733 . 1 1 86 86 ILE HD13 H 1 0.8238 0.005 . 1 . . . . . . . . 6240 1 734 . 1 1 86 86 ILE HG12 H 1 0.8825 0.005 . 1 . . . . . . . . 6240 1 735 . 1 1 86 86 ILE HG13 H 1 1.4227 0.005 . 1 . . . . . . . . 6240 1 736 . 1 1 86 86 ILE HG21 H 1 0.7639 0.005 . 1 . . . . . . . . 6240 1 737 . 1 1 86 86 ILE HG22 H 1 0.7639 0.005 . 1 . . . . . . . . 6240 1 738 . 1 1 86 86 ILE HG23 H 1 0.7639 0.005 . 1 . . . . . . . . 6240 1 739 . 1 1 86 86 ILE H H 1 9.0058 0.005 . 1 . . . . . . . . 6240 1 740 . 1 1 86 86 ILE N N 15 121.9605 0.01 . 1 . . . . . . . . 6240 1 741 . 1 1 87 87 VAL C C 13 173.8650 0.01 . 1 . . . . . . . . 6240 1 742 . 1 1 87 87 VAL CA C 13 60.6723 0.01 . 1 . . . . . . . . 6240 1 743 . 1 1 87 87 VAL CB C 13 32.5061 0.01 . 1 . . . . . . . . 6240 1 744 . 1 1 87 87 VAL CG1 C 13 22.3473 0.01 . 1 . . . . . . . . 6240 1 745 . 1 1 87 87 VAL CG2 C 13 22.2137 0.01 . 1 . . . . . . . . 6240 1 746 . 1 1 87 87 VAL HA H 1 4.8434 0.005 . 1 . . . . . . . . 6240 1 747 . 1 1 87 87 VAL HB H 1 2.0965 0.005 . 1 . . . . . . . . 6240 1 748 . 1 1 87 87 VAL HG11 H 1 0.7251 0.005 . 1 . . . . . . . . 6240 1 749 . 1 1 87 87 VAL HG12 H 1 0.7251 0.005 . 1 . . . . . . . . 6240 1 750 . 1 1 87 87 VAL HG13 H 1 0.7251 0.005 . 1 . . . . . . . . 6240 1 751 . 1 1 87 87 VAL HG21 H 1 0.6489 0.005 . 1 . . . . . . . . 6240 1 752 . 1 1 87 87 VAL HG22 H 1 0.6489 0.005 . 1 . . . . . . . . 6240 1 753 . 1 1 87 87 VAL HG23 H 1 0.6489 0.005 . 1 . . . . . . . . 6240 1 754 . 1 1 87 87 VAL H H 1 8.8386 0.005 . 1 . . . . . . . . 6240 1 755 . 1 1 87 87 VAL N N 15 125.0192 0.01 . 1 . . . . . . . . 6240 1 756 . 1 1 88 88 GLY C C 13 173.7210 0.01 . 1 . . . . . . . . 6240 1 757 . 1 1 88 88 GLY CA C 13 43.5477 0.01 . 1 . . . . . . . . 6240 1 758 . 1 1 88 88 GLY HA2 H 1 3.5415 0.005 . 1 . . . . . . . . 6240 1 759 . 1 1 88 88 GLY HA3 H 1 5.6314 0.005 . 1 . . . . . . . . 6240 1 760 . 1 1 88 88 GLY H H 1 8.6106 0.005 . 1 . . . . . . . . 6240 1 761 . 1 1 88 88 GLY N N 15 108.8041 0.01 . 1 . . . . . . . . 6240 1 762 . 1 1 89 89 CYS CA C 13 56.8826 0.01 . 1 . . . . . . . . 6240 1 763 . 1 1 89 89 CYS CB C 13 29.1952 0.01 . 1 . . . . . . . . 6240 1 764 . 1 1 89 89 CYS HA H 1 5.1712 0.005 . 1 . . . . . . . . 6240 1 765 . 1 1 89 89 CYS HB2 H 1 2.6252 0.005 . 1 . . . . . . . . 6240 1 766 . 1 1 89 89 CYS HB3 H 1 2.9495 0.005 . 1 . . . . . . . . 6240 1 767 . 1 1 89 89 CYS H H 1 8.9784 0.005 . 1 . . . . . . . . 6240 1 768 . 1 1 89 89 CYS N N 15 119.7447 0.01 . 1 . . . . . . . . 6240 1 769 . 1 1 91 91 SER C C 13 173.9430 0.01 . 1 . . . . . . . . 6240 1 770 . 1 1 91 91 SER CA C 13 57.7801 0.01 . 1 . . . . . . . . 6240 1 771 . 1 1 91 91 SER CB C 13 64.9383 0.01 . 1 . . . . . . . . 6240 1 772 . 1 1 91 91 SER HA H 1 5.0034 0.005 . 1 . . . . . . . . 6240 1 773 . 1 1 91 91 SER HB2 H 1 3.9192 0.005 . 1 . . . . . . . . 6240 1 774 . 1 1 91 91 SER HB3 H 1 4.2377 0.005 . 1 . . . . . . . . 6240 1 775 . 1 1 92 92 GLY C C 13 176.0230 0.01 . 1 . . . . . . . . 6240 1 776 . 1 1 92 92 GLY CA C 13 45.3987 0.01 . 1 . . . . . . . . 6240 1 777 . 1 1 92 92 GLY HA2 H 1 4.1885 0.005 . 1 . . . . . . . . 6240 1 778 . 1 1 92 92 GLY HA3 H 1 4.7653 0.005 . 1 . . . . . . . . 6240 1 779 . 1 1 92 92 GLY H H 1 8.8521 0.005 . 1 . . . . . . . . 6240 1 780 . 1 1 92 92 GLY N N 15 115.3960 0.01 . 1 . . . . . . . . 6240 1 781 . 1 1 93 93 GLY C C 13 175.8800 0.01 . 1 . . . . . . . . 6240 1 782 . 1 1 93 93 GLY CA C 13 47.2088 0.01 . 1 . . . . . . . . 6240 1 783 . 1 1 93 93 GLY HA2 H 1 3.8276 0.005 . 1 . . . . . . . . 6240 1 784 . 1 1 93 93 GLY HA3 H 1 4.0655 0.005 . 1 . . . . . . . . 6240 1 785 . 1 1 93 93 GLY H H 1 8.6954 0.005 . 1 . . . . . . . . 6240 1 786 . 1 1 93 93 GLY N N 15 109.2610 0.01 . 1 . . . . . . . . 6240 1 787 . 1 1 94 94 ARG C C 13 178.4400 0.01 . 1 . . . . . . . . 6240 1 788 . 1 1 94 94 ARG CA C 13 58.4708 0.01 . 1 . . . . . . . . 6240 1 789 . 1 1 94 94 ARG CB C 13 32.4866 0.01 . 1 . . . . . . . . 6240 1 790 . 1 1 94 94 ARG HA H 1 4.2100 0.005 . 1 . . . . . . . . 6240 1 791 . 1 1 94 94 ARG H H 1 9.3601 0.005 . 1 . . . . . . . . 6240 1 792 . 1 1 94 94 ARG N N 15 122.9243 0.01 . 1 . . . . . . . . 6240 1 793 . 1 1 95 95 SER C C 13 178.3090 0.01 . 1 . . . . . . . . 6240 1 794 . 1 1 95 95 SER CA C 13 62.8413 0.01 . 1 . . . . . . . . 6240 1 795 . 1 1 95 95 SER CB C 13 59.8550 0.01 . 1 . . . . . . . . 6240 1 796 . 1 1 95 95 SER HA H 1 3.4488 0.005 . 1 . . . . . . . . 6240 1 797 . 1 1 95 95 SER HB2 H 1 3.6242 0.005 . 1 . . . . . . . . 6240 1 798 . 1 1 95 95 SER HB3 H 1 3.9021 0.005 . 1 . . . . . . . . 6240 1 799 . 1 1 95 95 SER H H 1 10.7400 0.005 . 1 . . . . . . . . 6240 1 800 . 1 1 95 95 SER N N 15 121.1861 0.01 . 1 . . . . . . . . 6240 1 801 . 1 1 96 96 ILE C C 13 177.2010 0.01 . 1 . . . . . . . . 6240 1 802 . 1 1 96 96 ILE CA C 13 62.2982 0.01 . 1 . . . . . . . . 6240 1 803 . 1 1 96 96 ILE CB C 13 36.8307 0.01 . 1 . . . . . . . . 6240 1 804 . 1 1 96 96 ILE CD1 C 13 13.4480 0.01 . 1 . . . . . . . . 6240 1 805 . 1 1 96 96 ILE CG1 C 13 29.1742 0.01 . 1 . . . . . . . . 6240 1 806 . 1 1 96 96 ILE CG2 C 13 17.9895 0.01 . 1 . . . . . . . . 6240 1 807 . 1 1 96 96 ILE HA H 1 3.9776 0.005 . 1 . . . . . . . . 6240 1 808 . 1 1 96 96 ILE HB H 1 2.0335 0.005 . 1 . . . . . . . . 6240 1 809 . 1 1 96 96 ILE HD11 H 1 0.8267 0.005 . 1 . . . . . . . . 6240 1 810 . 1 1 96 96 ILE HD12 H 1 0.8267 0.005 . 1 . . . . . . . . 6240 1 811 . 1 1 96 96 ILE HD13 H 1 0.8267 0.005 . 1 . . . . . . . . 6240 1 812 . 1 1 96 96 ILE HG12 H 1 1.1518 0.005 . 1 . . . . . . . . 6240 1 813 . 1 1 96 96 ILE HG13 H 1 1.3321 0.005 . 1 . . . . . . . . 6240 1 814 . 1 1 96 96 ILE HG21 H 1 0.9405 0.005 . 1 . . . . . . . . 6240 1 815 . 1 1 96 96 ILE HG22 H 1 0.9405 0.005 . 1 . . . . . . . . 6240 1 816 . 1 1 96 96 ILE HG23 H 1 0.9405 0.005 . 1 . . . . . . . . 6240 1 817 . 1 1 96 96 ILE H H 1 7.3530 0.005 . 1 . . . . . . . . 6240 1 818 . 1 1 96 96 ILE N N 15 124.5733 0.01 . 1 . . . . . . . . 6240 1 819 . 1 1 97 97 LYS C C 13 177.6510 0.01 . 1 . . . . . . . . 6240 1 820 . 1 1 97 97 LYS CA C 13 58.7002 0.01 . 1 . . . . . . . . 6240 1 821 . 1 1 97 97 LYS CB C 13 31.0917 0.01 . 1 . . . . . . . . 6240 1 822 . 1 1 97 97 LYS CD C 13 29.0696 0.01 . 1 . . . . . . . . 6240 1 823 . 1 1 97 97 LYS CE C 13 42.1364 0.01 . 1 . . . . . . . . 6240 1 824 . 1 1 97 97 LYS CG C 13 25.3028 0.01 . 1 . . . . . . . . 6240 1 825 . 1 1 97 97 LYS HA H 1 3.9146 0.005 . 1 . . . . . . . . 6240 1 826 . 1 1 97 97 LYS HB2 H 1 1.5918 0.005 . 1 . . . . . . . . 6240 1 827 . 1 1 97 97 LYS HB3 H 1 2.0059 0.005 . 1 . . . . . . . . 6240 1 828 . 1 1 97 97 LYS HD2 H 1 1.6486 0.005 . 1 . . . . . . . . 6240 1 829 . 1 1 97 97 LYS HD3 H 1 1.7232 0.005 . 1 . . . . . . . . 6240 1 830 . 1 1 97 97 LYS HE2 H 1 2.9755 0.005 . 1 . . . . . . . . 6240 1 831 . 1 1 97 97 LYS HE3 H 1 3.0397 0.005 . 1 . . . . . . . . 6240 1 832 . 1 1 97 97 LYS HG2 H 1 1.3980 0.005 . 1 . . . . . . . . 6240 1 833 . 1 1 97 97 LYS HG3 H 1 1.5482 0.005 . 1 . . . . . . . . 6240 1 834 . 1 1 97 97 LYS H H 1 6.3372 0.005 . 1 . . . . . . . . 6240 1 835 . 1 1 97 97 LYS N N 15 125.4055 0.01 . 1 . . . . . . . . 6240 1 836 . 1 1 98 98 ALA C C 13 179.0690 0.01 . 1 . . . . . . . . 6240 1 837 . 1 1 98 98 ALA CA C 13 54.9299 0.01 . 1 . . . . . . . . 6240 1 838 . 1 1 98 98 ALA CB C 13 19.0519 0.01 . 1 . . . . . . . . 6240 1 839 . 1 1 98 98 ALA HA H 1 3.3788 0.005 . 1 . . . . . . . . 6240 1 840 . 1 1 98 98 ALA HB1 H 1 0.7788 0.005 . 1 . . . . . . . . 6240 1 841 . 1 1 98 98 ALA HB2 H 1 0.7788 0.005 . 1 . . . . . . . . 6240 1 842 . 1 1 98 98 ALA HB3 H 1 0.7788 0.005 . 1 . . . . . . . . 6240 1 843 . 1 1 98 98 ALA H H 1 7.5645 0.005 . 1 . . . . . . . . 6240 1 844 . 1 1 98 98 ALA N N 15 121.4529 0.01 . 1 . . . . . . . . 6240 1 845 . 1 1 99 99 THR CA C 13 68.2417 0.01 . 1 . . . . . . . . 6240 1 846 . 1 1 99 99 THR CB C 13 67.9580 0.01 . 1 . . . . . . . . 6240 1 847 . 1 1 99 99 THR CG2 C 13 22.0067 0.01 . 1 . . . . . . . . 6240 1 848 . 1 1 99 99 THR HA H 1 3.4808 0.005 . 1 . . . . . . . . 6240 1 849 . 1 1 99 99 THR HB H 1 3.9772 0.005 . 1 . . . . . . . . 6240 1 850 . 1 1 99 99 THR HG21 H 1 1.0109 0.005 . 1 . . . . . . . . 6240 1 851 . 1 1 99 99 THR HG22 H 1 1.0109 0.005 . 1 . . . . . . . . 6240 1 852 . 1 1 99 99 THR HG23 H 1 1.0109 0.005 . 1 . . . . . . . . 6240 1 853 . 1 1 99 99 THR H H 1 8.8572 0.005 . 1 . . . . . . . . 6240 1 854 . 1 1 99 99 THR N N 15 113.8421 0.01 . 1 . . . . . . . . 6240 1 855 . 1 1 102 102 LEU C C 13 179.0360 0.01 . 1 . . . . . . . . 6240 1 856 . 1 1 102 102 LEU CA C 13 58.1164 0.01 . 1 . . . . . . . . 6240 1 857 . 1 1 102 102 LEU CB C 13 40.6659 0.01 . 1 . . . . . . . . 6240 1 858 . 1 1 102 102 LEU CD1 C 13 24.1300 0.01 . 1 . . . . . . . . 6240 1 859 . 1 1 102 102 LEU CD2 C 13 22.8332 0.01 . 1 . . . . . . . . 6240 1 860 . 1 1 102 102 LEU CG C 13 27.0740 0.01 . 1 . . . . . . . . 6240 1 861 . 1 1 102 102 LEU HA H 1 4.0464 0.005 . 1 . . . . . . . . 6240 1 862 . 1 1 102 102 LEU HB2 H 1 1.1162 0.005 . 1 . . . . . . . . 6240 1 863 . 1 1 102 102 LEU HB3 H 1 1.9566 0.005 . 1 . . . . . . . . 6240 1 864 . 1 1 102 102 LEU HD11 H 1 0.4819 0.005 . 1 . . . . . . . . 6240 1 865 . 1 1 102 102 LEU HD12 H 1 0.4819 0.005 . 1 . . . . . . . . 6240 1 866 . 1 1 102 102 LEU HD13 H 1 0.4819 0.005 . 1 . . . . . . . . 6240 1 867 . 1 1 102 102 LEU HD21 H 1 0.0335 0.005 . 1 . . . . . . . . 6240 1 868 . 1 1 102 102 LEU HD22 H 1 0.0335 0.005 . 1 . . . . . . . . 6240 1 869 . 1 1 102 102 LEU HD23 H 1 0.0335 0.005 . 1 . . . . . . . . 6240 1 870 . 1 1 102 102 LEU HG H 1 1.8947 0.005 . 1 . . . . . . . . 6240 1 871 . 1 1 103 103 LEU C C 13 182.0060 0.01 . 1 . . . . . . . . 6240 1 872 . 1 1 103 103 LEU CA C 13 58.2860 0.01 . 1 . . . . . . . . 6240 1 873 . 1 1 103 103 LEU CB C 13 42.3401 0.01 . 1 . . . . . . . . 6240 1 874 . 1 1 103 103 LEU CD1 C 13 24.6200 0.01 . 1 . . . . . . . . 6240 1 875 . 1 1 103 103 LEU HA H 1 4.4485 0.005 . 1 . . . . . . . . 6240 1 876 . 1 1 103 103 LEU HB2 H 1 1.6890 0.005 . 1 . . . . . . . . 6240 1 877 . 1 1 103 103 LEU HB3 H 1 1.7530 0.005 . 1 . . . . . . . . 6240 1 878 . 1 1 103 103 LEU HD11 H 1 0.8450 0.005 . 1 . . . . . . . . 6240 1 879 . 1 1 103 103 LEU HD12 H 1 0.8450 0.005 . 1 . . . . . . . . 6240 1 880 . 1 1 103 103 LEU HD13 H 1 0.8450 0.005 . 1 . . . . . . . . 6240 1 881 . 1 1 103 103 LEU H H 1 8.7245 0.005 . 1 . . . . . . . . 6240 1 882 . 1 1 103 103 LEU N N 15 123.7045 0.01 . 1 . . . . . . . . 6240 1 883 . 1 1 104 104 HIS C C 13 175.6380 0.01 . 1 . . . . . . . . 6240 1 884 . 1 1 104 104 HIS CA C 13 57.9376 0.01 . 1 . . . . . . . . 6240 1 885 . 1 1 104 104 HIS CB C 13 29.0877 0.01 . 1 . . . . . . . . 6240 1 886 . 1 1 104 104 HIS HA H 1 4.5034 0.005 . 1 . . . . . . . . 6240 1 887 . 1 1 104 104 HIS HB3 H 1 3.3786 0.005 . 1 . . . . . . . . 6240 1 888 . 1 1 104 104 HIS H H 1 8.3368 0.005 . 1 . . . . . . . . 6240 1 889 . 1 1 104 104 HIS N N 15 117.9651 0.01 . 1 . . . . . . . . 6240 1 890 . 1 1 105 105 ALA C C 13 176.8510 0.01 . 1 . . . . . . . . 6240 1 891 . 1 1 105 105 ALA CA C 13 52.0967 0.01 . 1 . . . . . . . . 6240 1 892 . 1 1 105 105 ALA CB C 13 19.7863 0.01 . 1 . . . . . . . . 6240 1 893 . 1 1 105 105 ALA HA H 1 4.5889 0.005 . 1 . . . . . . . . 6240 1 894 . 1 1 105 105 ALA HB1 H 1 1.8310 0.005 . 1 . . . . . . . . 6240 1 895 . 1 1 105 105 ALA HB2 H 1 1.8310 0.005 . 1 . . . . . . . . 6240 1 896 . 1 1 105 105 ALA HB3 H 1 1.8310 0.005 . 1 . . . . . . . . 6240 1 897 . 1 1 105 105 ALA H H 1 7.8443 0.005 . 1 . . . . . . . . 6240 1 898 . 1 1 105 105 ALA N N 15 121.1808 0.01 . 1 . . . . . . . . 6240 1 899 . 1 1 106 106 GLY C C 13 174.1690 0.01 . 1 . . . . . . . . 6240 1 900 . 1 1 106 106 GLY CA C 13 45.3154 0.01 . 1 . . . . . . . . 6240 1 901 . 1 1 106 106 GLY HA2 H 1 3.6463 0.005 . 1 . . . . . . . . 6240 1 902 . 1 1 106 106 GLY HA3 H 1 4.2892 0.005 . 1 . . . . . . . . 6240 1 903 . 1 1 106 106 GLY H H 1 7.7309 0.005 . 1 . . . . . . . . 6240 1 904 . 1 1 106 106 GLY N N 15 105.0078 0.01 . 1 . . . . . . . . 6240 1 905 . 1 1 107 107 PHE C C 13 176.6270 0.01 . 1 . . . . . . . . 6240 1 906 . 1 1 107 107 PHE CA C 13 57.5248 0.01 . 1 . . . . . . . . 6240 1 907 . 1 1 107 107 PHE CB C 13 36.6655 0.01 . 1 . . . . . . . . 6240 1 908 . 1 1 107 107 PHE HA H 1 5.0226 0.005 . 1 . . . . . . . . 6240 1 909 . 1 1 107 107 PHE HB2 H 1 2.8019 0.005 . 1 . . . . . . . . 6240 1 910 . 1 1 107 107 PHE HB3 H 1 3.0893 0.005 . 1 . . . . . . . . 6240 1 911 . 1 1 107 107 PHE H H 1 8.4238 0.005 . 1 . . . . . . . . 6240 1 912 . 1 1 107 107 PHE N N 15 121.2115 0.01 . 1 . . . . . . . . 6240 1 913 . 1 1 108 108 THR C C 13 176.5550 0.01 . 1 . . . . . . . . 6240 1 914 . 1 1 108 108 THR CA C 13 62.9776 0.01 . 1 . . . . . . . . 6240 1 915 . 1 1 108 108 THR CB C 13 69.3414 0.01 . 1 . . . . . . . . 6240 1 916 . 1 1 108 108 THR CG2 C 13 21.6736 0.01 . 1 . . . . . . . . 6240 1 917 . 1 1 108 108 THR HA H 1 4.2172 0.005 . 1 . . . . . . . . 6240 1 918 . 1 1 108 108 THR HB H 1 4.4169 0.005 . 1 . . . . . . . . 6240 1 919 . 1 1 108 108 THR HG21 H 1 1.1689 0.005 . 1 . . . . . . . . 6240 1 920 . 1 1 108 108 THR HG22 H 1 1.1689 0.005 . 1 . . . . . . . . 6240 1 921 . 1 1 108 108 THR HG23 H 1 1.1689 0.005 . 1 . . . . . . . . 6240 1 922 . 1 1 108 108 THR H H 1 7.6311 0.005 . 1 . . . . . . . . 6240 1 923 . 1 1 108 108 THR N N 15 110.4323 0.01 . 1 . . . . . . . . 6240 1 924 . 1 1 109 109 GLY C C 13 175.3040 0.01 . 1 . . . . . . . . 6240 1 925 . 1 1 109 109 GLY CA C 13 45.4763 0.01 . 1 . . . . . . . . 6240 1 926 . 1 1 109 109 GLY HA2 H 1 3.8357 0.005 . 1 . . . . . . . . 6240 1 927 . 1 1 109 109 GLY HA3 H 1 4.5026 0.005 . 1 . . . . . . . . 6240 1 928 . 1 1 109 109 GLY H H 1 9.9490 0.005 . 1 . . . . . . . . 6240 1 929 . 1 1 109 109 GLY N N 15 114.7423 0.01 . 1 . . . . . . . . 6240 1 930 . 1 1 110 110 VAL CA C 13 60.4216 0.01 . 1 . . . . . . . . 6240 1 931 . 1 1 110 110 VAL CB C 13 33.5414 0.01 . 1 . . . . . . . . 6240 1 932 . 1 1 110 110 VAL CG1 C 13 23.4145 0.01 . 1 . . . . . . . . 6240 1 933 . 1 1 110 110 VAL CG2 C 13 19.6097 0.01 . 1 . . . . . . . . 6240 1 934 . 1 1 110 110 VAL HA H 1 5.0680 0.005 . 1 . . . . . . . . 6240 1 935 . 1 1 110 110 VAL HB H 1 1.9327 0.005 . 1 . . . . . . . . 6240 1 936 . 1 1 110 110 VAL HG11 H 1 0.8890 0.005 . 1 . . . . . . . . 6240 1 937 . 1 1 110 110 VAL HG12 H 1 0.8890 0.005 . 1 . . . . . . . . 6240 1 938 . 1 1 110 110 VAL HG13 H 1 0.8890 0.005 . 1 . . . . . . . . 6240 1 939 . 1 1 110 110 VAL HG21 H 1 1.0332 0.005 . 1 . . . . . . . . 6240 1 940 . 1 1 110 110 VAL HG22 H 1 1.0332 0.005 . 1 . . . . . . . . 6240 1 941 . 1 1 110 110 VAL HG23 H 1 1.0332 0.005 . 1 . . . . . . . . 6240 1 942 . 1 1 110 110 VAL H H 1 6.8241 0.005 . 1 . . . . . . . . 6240 1 943 . 1 1 110 110 VAL N N 15 113.3878 0.01 . 1 . . . . . . . . 6240 1 944 . 1 1 111 111 LYS C C 13 173.3510 0.01 . 1 . . . . . . . . 6240 1 945 . 1 1 111 111 LYS CA C 13 55.9355 0.01 . 1 . . . . . . . . 6240 1 946 . 1 1 111 111 LYS CB C 13 36.4993 0.01 . 1 . . . . . . . . 6240 1 947 . 1 1 111 111 LYS HA H 1 4.6450 0.005 . 1 . . . . . . . . 6240 1 948 . 1 1 111 111 LYS HB2 H 1 1.5223 0.005 . 1 . . . . . . . . 6240 1 949 . 1 1 111 111 LYS HB3 H 1 1.6926 0.005 . 1 . . . . . . . . 6240 1 950 . 1 1 111 111 LYS HE3 H 1 2.8945 0.005 . 1 . . . . . . . . 6240 1 951 . 1 1 112 112 ASP C C 13 174.8210 0.01 . 1 . . . . . . . . 6240 1 952 . 1 1 112 112 ASP CA C 13 54.1915 0.01 . 1 . . . . . . . . 6240 1 953 . 1 1 112 112 ASP CB C 13 43.5816 0.01 . 1 . . . . . . . . 6240 1 954 . 1 1 112 112 ASP HA H 1 4.8886 0.005 . 1 . . . . . . . . 6240 1 955 . 1 1 112 112 ASP HB3 H 1 2.4090 0.005 . 1 . . . . . . . . 6240 1 956 . 1 1 112 112 ASP H H 1 8.6127 0.005 . 1 . . . . . . . . 6240 1 957 . 1 1 112 112 ASP N N 15 123.2051 0.01 . 1 . . . . . . . . 6240 1 958 . 1 1 113 113 ILE C C 13 176.2000 0.01 . 1 . . . . . . . . 6240 1 959 . 1 1 113 113 ILE CA C 13 60.7195 0.01 . 1 . . . . . . . . 6240 1 960 . 1 1 113 113 ILE CB C 13 39.5645 0.01 . 1 . . . . . . . . 6240 1 961 . 1 1 113 113 ILE CD1 C 13 14.1773 0.01 . 1 . . . . . . . . 6240 1 962 . 1 1 113 113 ILE CG1 C 13 27.1594 0.01 . 1 . . . . . . . . 6240 1 963 . 1 1 113 113 ILE CG2 C 13 18.4320 0.01 . 1 . . . . . . . . 6240 1 964 . 1 1 113 113 ILE HA H 1 4.3668 0.005 . 1 . . . . . . . . 6240 1 965 . 1 1 113 113 ILE HB H 1 1.6295 0.005 . 1 . . . . . . . . 6240 1 966 . 1 1 113 113 ILE HD11 H 1 0.0942 0.005 . 1 . . . . . . . . 6240 1 967 . 1 1 113 113 ILE HD12 H 1 0.0942 0.005 . 1 . . . . . . . . 6240 1 968 . 1 1 113 113 ILE HD13 H 1 0.0942 0.005 . 1 . . . . . . . . 6240 1 969 . 1 1 113 113 ILE HG12 H 1 0.2799 0.005 . 1 . . . . . . . . 6240 1 970 . 1 1 113 113 ILE HG13 H 1 1.4075 0.005 . 1 . . . . . . . . 6240 1 971 . 1 1 113 113 ILE HG21 H 1 0.7967 0.005 . 1 . . . . . . . . 6240 1 972 . 1 1 113 113 ILE HG22 H 1 0.7967 0.005 . 1 . . . . . . . . 6240 1 973 . 1 1 113 113 ILE HG23 H 1 0.7967 0.005 . 1 . . . . . . . . 6240 1 974 . 1 1 113 113 ILE H H 1 8.1830 0.005 . 1 . . . . . . . . 6240 1 975 . 1 1 113 113 ILE N N 15 123.9873 0.01 . 1 . . . . . . . . 6240 1 976 . 1 1 114 114 VAL C C 13 177.8650 0.01 . 1 . . . . . . . . 6240 1 977 . 1 1 114 114 VAL CA C 13 64.7369 0.01 . 1 . . . . . . . . 6240 1 978 . 1 1 114 114 VAL CB C 13 31.5973 0.01 . 1 . . . . . . . . 6240 1 979 . 1 1 114 114 VAL CG1 C 13 21.5965 0.01 . 1 . . . . . . . . 6240 1 980 . 1 1 114 114 VAL CG2 C 13 20.7090 0.01 . 1 . . . . . . . . 6240 1 981 . 1 1 114 114 VAL HA H 1 3.7893 0.005 . 1 . . . . . . . . 6240 1 982 . 1 1 114 114 VAL HB H 1 1.8270 0.005 . 1 . . . . . . . . 6240 1 983 . 1 1 114 114 VAL HG11 H 1 0.9039 0.005 . 1 . . . . . . . . 6240 1 984 . 1 1 114 114 VAL HG12 H 1 0.9039 0.005 . 1 . . . . . . . . 6240 1 985 . 1 1 114 114 VAL HG13 H 1 0.9039 0.005 . 1 . . . . . . . . 6240 1 986 . 1 1 114 114 VAL HG21 H 1 0.8741 0.005 . 1 . . . . . . . . 6240 1 987 . 1 1 114 114 VAL HG22 H 1 0.8741 0.005 . 1 . . . . . . . . 6240 1 988 . 1 1 114 114 VAL HG23 H 1 0.8741 0.005 . 1 . . . . . . . . 6240 1 989 . 1 1 114 114 VAL H H 1 8.9225 0.005 . 1 . . . . . . . . 6240 1 990 . 1 1 114 114 VAL N N 15 130.8219 0.01 . 1 . . . . . . . . 6240 1 991 . 1 1 115 115 GLY C C 13 175.2310 0.01 . 1 . . . . . . . . 6240 1 992 . 1 1 115 115 GLY CA C 13 45.4042 0.01 . 1 . . . . . . . . 6240 1 993 . 1 1 115 115 GLY HA2 H 1 3.5187 0.005 . 1 . . . . . . . . 6240 1 994 . 1 1 115 115 GLY HA3 H 1 4.2059 0.005 . 1 . . . . . . . . 6240 1 995 . 1 1 115 115 GLY H H 1 8.9270 0.005 . 1 . . . . . . . . 6240 1 996 . 1 1 115 115 GLY N N 15 116.2149 0.01 . 1 . . . . . . . . 6240 1 997 . 1 1 116 116 GLY C C 13 171.7780 0.01 . 1 . . . . . . . . 6240 1 998 . 1 1 116 116 GLY CA C 13 46.4327 0.01 . 1 . . . . . . . . 6240 1 999 . 1 1 116 116 GLY HA2 H 1 3.6223 0.005 . 1 . . . . . . . . 6240 1 1000 . 1 1 116 116 GLY HA3 H 1 3.6832 0.005 . 1 . . . . . . . . 6240 1 1001 . 1 1 116 116 GLY H H 1 7.2569 0.005 . 1 . . . . . . . . 6240 1 1002 . 1 1 116 116 GLY N N 15 104.3891 0.01 . 1 . . . . . . . . 6240 1 1003 . 1 1 117 117 TYR C C 13 176.8650 0.01 . 1 . . . . . . . . 6240 1 1004 . 1 1 117 117 TYR CA C 13 61.0594 0.01 . 1 . . . . . . . . 6240 1 1005 . 1 1 117 117 TYR CB C 13 38.7989 0.01 . 1 . . . . . . . . 6240 1 1006 . 1 1 117 117 TYR HA H 1 4.2208 0.005 . 1 . . . . . . . . 6240 1 1007 . 1 1 117 117 TYR HB2 H 1 2.7347 0.005 . 1 . . . . . . . . 6240 1 1008 . 1 1 117 117 TYR HB3 H 1 3.3173 0.005 . 1 . . . . . . . . 6240 1 1009 . 1 1 117 117 TYR H H 1 8.5540 0.005 . 1 . . . . . . . . 6240 1 1010 . 1 1 117 117 TYR N N 15 120.3560 0.01 . 1 . . . . . . . . 6240 1 1011 . 1 1 118 118 SER C C 13 177.4090 0.01 . 1 . . . . . . . . 6240 1 1012 . 1 1 118 118 SER CA C 13 62.1341 0.01 . 1 . . . . . . . . 6240 1 1013 . 1 1 118 118 SER CB C 13 63.0978 0.01 . 1 . . . . . . . . 6240 1 1014 . 1 1 118 118 SER HA H 1 4.0785 0.005 . 1 . . . . . . . . 6240 1 1015 . 1 1 118 118 SER HB3 H 1 3.9170 0.005 . 1 . . . . . . . . 6240 1 1016 . 1 1 118 118 SER H H 1 9.3026 0.005 . 1 . . . . . . . . 6240 1 1017 . 1 1 118 118 SER N N 15 112.8216 0.01 . 1 . . . . . . . . 6240 1 1018 . 1 1 119 119 ALA C C 13 179.3070 0.01 . 1 . . . . . . . . 6240 1 1019 . 1 1 119 119 ALA CA C 13 54.8436 0.01 . 1 . . . . . . . . 6240 1 1020 . 1 1 119 119 ALA CB C 13 18.6832 0.01 . 1 . . . . . . . . 6240 1 1021 . 1 1 119 119 ALA HA H 1 4.1911 0.005 . 1 . . . . . . . . 6240 1 1022 . 1 1 119 119 ALA HB1 H 1 1.5053 0.005 . 1 . . . . . . . . 6240 1 1023 . 1 1 119 119 ALA HB2 H 1 1.5053 0.005 . 1 . . . . . . . . 6240 1 1024 . 1 1 119 119 ALA HB3 H 1 1.5053 0.005 . 1 . . . . . . . . 6240 1 1025 . 1 1 119 119 ALA H H 1 7.3559 0.005 . 1 . . . . . . . . 6240 1 1026 . 1 1 119 119 ALA N N 15 122.6100 0.01 . 1 . . . . . . . . 6240 1 1027 . 1 1 120 120 TRP C C 13 177.1150 0.01 . 1 . . . . . . . . 6240 1 1028 . 1 1 120 120 TRP CA C 13 61.0720 0.01 . 1 . . . . . . . . 6240 1 1029 . 1 1 120 120 TRP CB C 13 29.0104 0.01 . 1 . . . . . . . . 6240 1 1030 . 1 1 120 120 TRP HA H 1 3.6961 0.005 . 1 . . . . . . . . 6240 1 1031 . 1 1 120 120 TRP HB2 H 1 3.4670 0.005 . 1 . . . . . . . . 6240 1 1032 . 1 1 120 120 TRP HB3 H 1 3.1875 0.005 . 1 . . . . . . . . 6240 1 1033 . 1 1 120 120 TRP HE1 H 1 9.96 0.005 . 1 . . . . . . . . 6240 1 1034 . 1 1 120 120 TRP NE1 N 15 130.00 0.01 . 1 . . . . . . . . 6240 1 1035 . 1 1 120 120 TRP H H 1 8.3946 0.005 . 1 . . . . . . . . 6240 1 1036 . 1 1 120 120 TRP N N 15 125.3643 0.01 . 1 . . . . . . . . 6240 1 1037 . 1 1 121 121 ALA C C 13 182.3090 0.01 . 1 . . . . . . . . 6240 1 1038 . 1 1 121 121 ALA CA C 13 54.3438 0.01 . 1 . . . . . . . . 6240 1 1039 . 1 1 121 121 ALA CB C 13 17.3419 0.01 . 1 . . . . . . . . 6240 1 1040 . 1 1 121 121 ALA HA H 1 3.9753 0.005 . 1 . . . . . . . . 6240 1 1041 . 1 1 121 121 ALA HB1 H 1 1.1007 0.005 . 1 . . . . . . . . 6240 1 1042 . 1 1 121 121 ALA HB2 H 1 1.1007 0.005 . 1 . . . . . . . . 6240 1 1043 . 1 1 121 121 ALA HB3 H 1 1.1007 0.005 . 1 . . . . . . . . 6240 1 1044 . 1 1 121 121 ALA H H 1 8.6963 0.005 . 1 . . . . . . . . 6240 1 1045 . 1 1 121 121 ALA N N 15 118.9329 0.01 . 1 . . . . . . . . 6240 1 1046 . 1 1 122 122 LYS C C 13 177.7060 0.01 . 1 . . . . . . . . 6240 1 1047 . 1 1 122 122 LYS CA C 13 58.9119 0.01 . 1 . . . . . . . . 6240 1 1048 . 1 1 122 122 LYS CB C 13 32.3880 0.01 . 1 . . . . . . . . 6240 1 1049 . 1 1 122 122 LYS CD C 13 29.0980 0.01 . 1 . . . . . . . . 6240 1 1050 . 1 1 122 122 LYS CE C 13 42.1022 0.01 . 1 . . . . . . . . 6240 1 1051 . 1 1 122 122 LYS CG C 13 25.0032 0.01 . 1 . . . . . . . . 6240 1 1052 . 1 1 122 122 LYS HA H 1 4.0347 0.005 . 1 . . . . . . . . 6240 1 1053 . 1 1 122 122 LYS HB2 H 1 1.8514 0.005 . 1 . . . . . . . . 6240 1 1054 . 1 1 122 122 LYS HB3 H 1 1.9874 0.005 . 1 . . . . . . . . 6240 1 1055 . 1 1 122 122 LYS HD3 H 1 1.6504 0.005 . 1 . . . . . . . . 6240 1 1056 . 1 1 122 122 LYS HE3 H 1 2.9517 0.005 . 1 . . . . . . . . 6240 1 1057 . 1 1 122 122 LYS HG2 H 1 1.4367 0.005 . 1 . . . . . . . . 6240 1 1058 . 1 1 122 122 LYS HG3 H 1 1.4848 0.005 . 1 . . . . . . . . 6240 1 1059 . 1 1 122 122 LYS H H 1 7.8729 0.005 . 1 . . . . . . . . 6240 1 1060 . 1 1 122 122 LYS N N 15 120.0388 0.01 . 1 . . . . . . . . 6240 1 1061 . 1 1 123 123 ASN C C 13 174.4610 0.01 . 1 . . . . . . . . 6240 1 1062 . 1 1 123 123 ASN CA C 13 54.0538 0.01 . 1 . . . . . . . . 6240 1 1063 . 1 1 123 123 ASN CB C 13 39.4840 0.01 . 1 . . . . . . . . 6240 1 1064 . 1 1 123 123 ASN HA H 1 4.4933 0.005 . 1 . . . . . . . . 6240 1 1065 . 1 1 123 123 ASN HB2 H 1 2.4460 0.005 . 1 . . . . . . . . 6240 1 1066 . 1 1 123 123 ASN HB3 H 1 2.5406 0.005 . 1 . . . . . . . . 6240 1 1067 . 1 1 123 123 ASN H H 1 7.5008 0.005 . 1 . . . . . . . . 6240 1 1068 . 1 1 123 123 ASN N N 15 115.3109 0.01 . 1 . . . . . . . . 6240 1 1069 . 1 1 124 124 GLY C C 13 174.2370 0.01 . 1 . . . . . . . . 6240 1 1070 . 1 1 124 124 GLY CA C 13 46.0229 0.01 . 1 . . . . . . . . 6240 1 1071 . 1 1 124 124 GLY HA3 H 1 3.7551 0.005 . 1 . . . . . . . . 6240 1 1072 . 1 1 124 124 GLY H H 1 7.8037 0.005 . 1 . . . . . . . . 6240 1 1073 . 1 1 124 124 GLY N N 15 107.4248 0.01 . 1 . . . . . . . . 6240 1 1074 . 1 1 125 125 LEU CA C 13 53.2313 0.01 . 1 . . . . . . . . 6240 1 1075 . 1 1 125 125 LEU CB C 13 36.4389 0.01 . 1 . . . . . . . . 6240 1 1076 . 1 1 125 125 LEU CD1 C 13 25.4268 0.01 . 1 . . . . . . . . 6240 1 1077 . 1 1 125 125 LEU CD2 C 13 21.4080 0.01 . 1 . . . . . . . . 6240 1 1078 . 1 1 125 125 LEU CG C 13 26.2705 0.01 . 1 . . . . . . . . 6240 1 1079 . 1 1 125 125 LEU HA H 1 3.9777 0.005 . 1 . . . . . . . . 6240 1 1080 . 1 1 125 125 LEU HB2 H 1 -0.0630 0.005 . 1 . . . . . . . . 6240 1 1081 . 1 1 125 125 LEU HB3 H 1 -0.0487 0.005 . 1 . . . . . . . . 6240 1 1082 . 1 1 125 125 LEU HD11 H 1 -0.2143 0.005 . 1 . . . . . . . . 6240 1 1083 . 1 1 125 125 LEU HD12 H 1 -0.2143 0.005 . 1 . . . . . . . . 6240 1 1084 . 1 1 125 125 LEU HD13 H 1 -0.2143 0.005 . 1 . . . . . . . . 6240 1 1085 . 1 1 125 125 LEU HD21 H 1 0.0906 0.005 . 1 . . . . . . . . 6240 1 1086 . 1 1 125 125 LEU HD22 H 1 0.0906 0.005 . 1 . . . . . . . . 6240 1 1087 . 1 1 125 125 LEU HD23 H 1 0.0906 0.005 . 1 . . . . . . . . 6240 1 1088 . 1 1 125 125 LEU HG H 1 0.8391 0.005 . 1 . . . . . . . . 6240 1 1089 . 1 1 125 125 LEU H H 1 6.9634 0.005 . 1 . . . . . . . . 6240 1 1090 . 1 1 125 125 LEU N N 15 120.9830 0.01 . 1 . . . . . . . . 6240 1 1091 . 1 1 126 126 PRO C C 13 178.6370 0.01 . 1 . . . . . . . . 6240 1 1092 . 1 1 126 126 PRO CA C 13 64.7919 0.01 . 1 . . . . . . . . 6240 1 1093 . 1 1 126 126 PRO CB C 13 32.3574 0.01 . 1 . . . . . . . . 6240 1 1094 . 1 1 126 126 PRO CG C 13 28.1130 0.01 . 1 . . . . . . . . 6240 1 1095 . 1 1 126 126 PRO HA H 1 4.4120 0.005 . 1 . . . . . . . . 6240 1 1096 . 1 1 126 126 PRO HB2 H 1 2.0782 0.005 . 1 . . . . . . . . 6240 1 1097 . 1 1 126 126 PRO HB3 H 1 2.4470 0.005 . 1 . . . . . . . . 6240 1 1098 . 1 1 126 126 PRO HD3 H 1 3.9560 0.005 . 1 . . . . . . . . 6240 1 1099 . 1 1 126 126 PRO HG3 H 1 2.3460 0.005 . 1 . . . . . . . . 6240 1 1100 . 1 1 127 127 THR C C 13 173.1900 0.01 . 1 . . . . . . . . 6240 1 1101 . 1 1 127 127 THR CA C 13 60.2269 0.01 . 1 . . . . . . . . 6240 1 1102 . 1 1 127 127 THR CB C 13 73.0780 0.01 . 1 . . . . . . . . 6240 1 1103 . 1 1 127 127 THR CG2 C 13 22.2895 0.01 . 1 . . . . . . . . 6240 1 1104 . 1 1 127 127 THR HA H 1 4.9472 0.005 . 1 . . . . . . . . 6240 1 1105 . 1 1 127 127 THR HB H 1 4.1750 0.005 . 1 . . . . . . . . 6240 1 1106 . 1 1 127 127 THR HG21 H 1 1.2923 0.005 . 1 . . . . . . . . 6240 1 1107 . 1 1 127 127 THR HG22 H 1 1.2923 0.005 . 1 . . . . . . . . 6240 1 1108 . 1 1 127 127 THR HG23 H 1 1.2923 0.005 . 1 . . . . . . . . 6240 1 1109 . 1 1 127 127 THR H H 1 8.4362 0.005 . 1 . . . . . . . . 6240 1 1110 . 1 1 127 127 THR N N 15 116.7526 0.01 . 1 . . . . . . . . 6240 1 1111 . 1 1 128 128 LYS C C 13 173.2280 0.01 . 1 . . . . . . . . 6240 1 1112 . 1 1 128 128 LYS CA C 13 55.0186 0.01 . 1 . . . . . . . . 6240 1 1113 . 1 1 128 128 LYS CB C 13 35.2481 0.01 . 1 . . . . . . . . 6240 1 1114 . 1 1 128 128 LYS CD C 13 28.6640 0.01 . 1 . . . . . . . . 6240 1 1115 . 1 1 128 128 LYS CE C 13 42.0337 0.01 . 1 . . . . . . . . 6240 1 1116 . 1 1 128 128 LYS CG C 13 24.0603 0.01 . 1 . . . . . . . . 6240 1 1117 . 1 1 128 128 LYS HA H 1 4.3821 0.005 . 1 . . . . . . . . 6240 1 1118 . 1 1 128 128 LYS HB2 H 1 1.5006 0.005 . 1 . . . . . . . . 6240 1 1119 . 1 1 128 128 LYS HB3 H 1 1.5120 0.005 . 1 . . . . . . . . 6240 1 1120 . 1 1 128 128 LYS HD3 H 1 1.7191 0.005 . 1 . . . . . . . . 6240 1 1121 . 1 1 128 128 LYS HE3 H 1 3.0115 0.005 . 1 . . . . . . . . 6240 1 1122 . 1 1 128 128 LYS HG2 H 1 1.2433 0.005 . 1 . . . . . . . . 6240 1 1123 . 1 1 128 128 LYS HG3 H 1 1.3362 0.005 . 1 . . . . . . . . 6240 1 1124 . 1 1 128 128 LYS H H 1 8.7448 0.005 . 1 . . . . . . . . 6240 1 1125 . 1 1 128 128 LYS N N 15 121.0808 0.01 . 1 . . . . . . . . 6240 1 1126 . 1 1 129 129 ALA CA C 13 53.1701 0.01 . 1 . . . . . . . . 6240 1 1127 . 1 1 129 129 ALA CB C 13 20.7636 0.01 . 1 . . . . . . . . 6240 1 1128 . 1 1 129 129 ALA HA H 1 3.8622 0.005 . 1 . . . . . . . . 6240 1 1129 . 1 1 129 129 ALA HB1 H 1 1.1615 0.005 . 1 . . . . . . . . 6240 1 1130 . 1 1 129 129 ALA HB2 H 1 1.1615 0.005 . 1 . . . . . . . . 6240 1 1131 . 1 1 129 129 ALA HB3 H 1 1.1615 0.005 . 1 . . . . . . . . 6240 1 1132 . 1 1 129 129 ALA H H 1 7.7507 0.005 . 1 . . . . . . . . 6240 1 1133 . 1 1 129 129 ALA N N 15 129.8450 0.01 . 1 . . . . . . . . 6240 1 stop_ save_