data_18380 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18380 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments and Complete 15N Relaxation Analysis of the Soluble C-terminal Domain of CcmE Heme Chaperone from Desulfovibrio vulgaris, dvCcmE(44-137). Northeast Structural Genomics Target DvR115. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-04-06 _Entry.Accession_date 2012-04-06 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 James Aramini . M. . 18380 2 Keith Hamilton . . . 18380 3 Paolo Rossi . . . 18380 4 Huang Wang . . . 18380 5 Rong Xiao . . . 18380 6 Thomas Acton . B. . 18380 7 John Everett . K. . 18380 8 Gaetano Montelione . T. . 18380 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Northeast Structural Genomics Consortium' . 18380 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18380 heteronucl_NOEs 1 18380 heteronucl_T1_relaxation 1 18380 heteronucl_T2_relaxation 1 18380 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 270 18380 '15N chemical shifts' 93 18380 '1H chemical shifts' 304 18380 'heteronuclear NOE values' 82 18380 'T1 relaxation values' 82 18380 'T2 relaxation values' 82 18380 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 . . 2013-02-11 2012-04-06 update BMRB 'update entry citation' 18380 1 . . 2012-04-26 2012-04-06 original author 'original release' 18380 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16096 dvCcmE'(44-128) 18380 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18380 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22497251 _Citation.Full_citation . _Citation.Title 'Solution NMR structure, backbone dynamics, and heme-binding properties of a novel cytochrome c maturation protein CcmE from Desulfovibrio vulgaris.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 18 _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 3705 _Citation.Page_last 3707 _Citation.Year 2012 _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 James Aramini . M. . 18380 1 2 Keith Hamilton . . . 18380 1 3 Paolo Rossi . . . 18380 1 4 Asli Ertekin . . . 18380 1 5 Hsiau-Wei Lee . . . 18380 1 6 Alexander Lemak . . . 18380 1 7 Huang Wang . . . 18380 1 8 Rong Xiao . . . 18380 1 9 Thomas Acton . B. . 18380 1 10 John Everett . K. . 18380 1 11 Gaetano Montelione . T. . 18380 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c maturation' 18380 1 'heme chaperone' 18380 1 'System I variant' 18380 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18380 _Assembly.ID 1 _Assembly.Name dvCcmE' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 dvCcmE' 1 $dvCcmE' A . yes native no no . . . 18380 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dvCcmE' _Entity.Sf_category entity _Entity.Sf_framecode dvCcmE' _Entity.Entry_ID 18380 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dvCcmE' _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 ; SHMATPQDKLHTVRLFGTVA ADGLTMLDGAPGVRFRLEDK DNTSKTVWVLYKGAVPDTFK PGVEVIIEGGLAPGEDTFKA RTLMTKCPSKYQKENRG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'native sequence starts at Ala44 and ends at Gly137' _Entity.Polymer_author_seq_details 'N-terminal SHM remain after TEV cleavage' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 GB AAS95531 . "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 97.94 137 98.95 100.00 2.34e-62 . . . . 18380 1 2 no GB ABM28958 . "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris DP4]" . . . . . 97.94 137 97.89 100.00 5.48e-62 . . . . 18380 1 3 no GB ADP86134 . "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris RCH1]" . . . . . 97.94 137 98.95 100.00 2.34e-62 . . . . 18380 1 4 no REF WP_010938350 . "cytochrome C biogenesis protein CcmE [Desulfovibrio vulgaris]" . . . . . 97.94 137 98.95 100.00 2.34e-62 . . . . 18380 1 5 no REF WP_011792563 . "cytochrome C biogenesis protein CcmE [Desulfovibrio vulgaris]" . . . . . 97.94 137 97.89 100.00 5.48e-62 . . . . 18380 1 6 no REF YP_010272 . "cytochrome c-type biogenesis protein CcmE [Desulfovibrio vulgaris str. Hildenborough]" . . . . . 97.94 137 98.95 100.00 2.34e-62 . . . . 18380 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cytochrome c maturation' 18380 1 'heme chaperone' 18380 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 41 SER . 18380 1 2 42 HIS . 18380 1 3 43 MET . 18380 1 4 44 ALA . 18380 1 5 45 THR . 18380 1 6 46 PRO . 18380 1 7 47 GLN . 18380 1 8 48 ASP . 18380 1 9 49 LYS . 18380 1 10 50 LEU . 18380 1 11 51 HIS . 18380 1 12 52 THR . 18380 1 13 53 VAL . 18380 1 14 54 ARG . 18380 1 15 55 LEU . 18380 1 16 56 PHE . 18380 1 17 57 GLY . 18380 1 18 58 THR . 18380 1 19 59 VAL . 18380 1 20 60 ALA . 18380 1 21 61 ALA . 18380 1 22 62 ASP . 18380 1 23 63 GLY . 18380 1 24 64 LEU . 18380 1 25 65 THR . 18380 1 26 66 MET . 18380 1 27 67 LEU . 18380 1 28 68 ASP . 18380 1 29 69 GLY . 18380 1 30 70 ALA . 18380 1 31 71 PRO . 18380 1 32 72 GLY . 18380 1 33 73 VAL . 18380 1 34 74 ARG . 18380 1 35 75 PHE . 18380 1 36 76 ARG . 18380 1 37 77 LEU . 18380 1 38 78 GLU . 18380 1 39 79 ASP . 18380 1 40 80 LYS . 18380 1 41 81 ASP . 18380 1 42 82 ASN . 18380 1 43 83 THR . 18380 1 44 84 SER . 18380 1 45 85 LYS . 18380 1 46 86 THR . 18380 1 47 87 VAL . 18380 1 48 88 TRP . 18380 1 49 89 VAL . 18380 1 50 90 LEU . 18380 1 51 91 TYR . 18380 1 52 92 LYS . 18380 1 53 93 GLY . 18380 1 54 94 ALA . 18380 1 55 95 VAL . 18380 1 56 96 PRO . 18380 1 57 97 ASP . 18380 1 58 98 THR . 18380 1 59 99 PHE . 18380 1 60 100 LYS . 18380 1 61 101 PRO . 18380 1 62 102 GLY . 18380 1 63 103 VAL . 18380 1 64 104 GLU . 18380 1 65 105 VAL . 18380 1 66 106 ILE . 18380 1 67 107 ILE . 18380 1 68 108 GLU . 18380 1 69 109 GLY . 18380 1 70 110 GLY . 18380 1 71 111 LEU . 18380 1 72 112 ALA . 18380 1 73 113 PRO . 18380 1 74 114 GLY . 18380 1 75 115 GLU . 18380 1 76 116 ASP . 18380 1 77 117 THR . 18380 1 78 118 PHE . 18380 1 79 119 LYS . 18380 1 80 120 ALA . 18380 1 81 121 ARG . 18380 1 82 122 THR . 18380 1 83 123 LEU . 18380 1 84 124 MET . 18380 1 85 125 THR . 18380 1 86 126 LYS . 18380 1 87 127 CYS . 18380 1 88 128 PRO . 18380 1 89 129 SER . 18380 1 90 130 LYS . 18380 1 91 131 TYR . 18380 1 92 132 GLN . 18380 1 93 133 LYS . 18380 1 94 134 GLU . 18380 1 95 135 ASN . 18380 1 96 136 ARG . 18380 1 97 137 GLY . 18380 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 . SER 1 1 18380 1 . HIS 2 2 18380 1 . MET 3 3 18380 1 . ALA 4 4 18380 1 . THR 5 5 18380 1 . PRO 6 6 18380 1 . GLN 7 7 18380 1 . ASP 8 8 18380 1 . LYS 9 9 18380 1 . LEU 10 10 18380 1 . HIS 11 11 18380 1 . THR 12 12 18380 1 . VAL 13 13 18380 1 . ARG 14 14 18380 1 . LEU 15 15 18380 1 . PHE 16 16 18380 1 . GLY 17 17 18380 1 . THR 18 18 18380 1 . VAL 19 19 18380 1 . ALA 20 20 18380 1 . ALA 21 21 18380 1 . ASP 22 22 18380 1 . GLY 23 23 18380 1 . LEU 24 24 18380 1 . THR 25 25 18380 1 . MET 26 26 18380 1 . LEU 27 27 18380 1 . ASP 28 28 18380 1 . GLY 29 29 18380 1 . ALA 30 30 18380 1 . PRO 31 31 18380 1 . GLY 32 32 18380 1 . VAL 33 33 18380 1 . ARG 34 34 18380 1 . PHE 35 35 18380 1 . ARG 36 36 18380 1 . LEU 37 37 18380 1 . GLU 38 38 18380 1 . ASP 39 39 18380 1 . LYS 40 40 18380 1 . ASP 41 41 18380 1 . ASN 42 42 18380 1 . THR 43 43 18380 1 . SER 44 44 18380 1 . LYS 45 45 18380 1 . THR 46 46 18380 1 . VAL 47 47 18380 1 . TRP 48 48 18380 1 . VAL 49 49 18380 1 . LEU 50 50 18380 1 . TYR 51 51 18380 1 . LYS 52 52 18380 1 . GLY 53 53 18380 1 . ALA 54 54 18380 1 . VAL 55 55 18380 1 . PRO 56 56 18380 1 . ASP 57 57 18380 1 . THR 58 58 18380 1 . PHE 59 59 18380 1 . LYS 60 60 18380 1 . PRO 61 61 18380 1 . GLY 62 62 18380 1 . VAL 63 63 18380 1 . GLU 64 64 18380 1 . VAL 65 65 18380 1 . ILE 66 66 18380 1 . ILE 67 67 18380 1 . GLU 68 68 18380 1 . GLY 69 69 18380 1 . GLY 70 70 18380 1 . LEU 71 71 18380 1 . ALA 72 72 18380 1 . PRO 73 73 18380 1 . GLY 74 74 18380 1 . GLU 75 75 18380 1 . ASP 76 76 18380 1 . THR 77 77 18380 1 . PHE 78 78 18380 1 . LYS 79 79 18380 1 . ALA 80 80 18380 1 . ARG 81 81 18380 1 . THR 82 82 18380 1 . LEU 83 83 18380 1 . MET 84 84 18380 1 . THR 85 85 18380 1 . LYS 86 86 18380 1 . CYS 87 87 18380 1 . PRO 88 88 18380 1 . SER 89 89 18380 1 . LYS 90 90 18380 1 . TYR 91 91 18380 1 . GLN 92 92 18380 1 . LYS 93 93 18380 1 . GLU 94 94 18380 1 . ASN 95 95 18380 1 . ARG 96 96 18380 1 . GLY 97 97 18380 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 18380 _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 $dvCcmE' . 881 organism . 'Desulfovibrio vulgaris' d-proteobacteria . . Bacteria . Desulfovibrio vulgaris . . . . . . . . . . . . . . . . ccmE . . . . 18380 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 18380 _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 $dvCcmE' . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pMgK . . . . . . . . . . . . . . . pET15TEV_NESG . . . . . . 18380 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_DvR115.012 _Sample.Sf_category sample _Sample.Sf_framecode DvR115.012 _Sample.Entry_ID 18380 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 dvCcmE' '[U-100% 13C; U-100% 15N]' . . 1 $dvCcmE' . . 1.06 . . mM . . . . 18380 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 18380 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 18380 1 4 DTT 'natural abundance' . . . . . . 10 . . mM . . . . 18380 1 5 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 18380 1 6 DSS 'natural abundance' . . . . . . 50 . . uM . . . . 18380 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18380 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18380 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18380 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18380 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 18380 1 pH 6.5 . pH 18380 1 pressure 1 . atm 18380 1 temperature 298 . K 18380 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18380 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18380 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data collection' 18380 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18380 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18380 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18380 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18380 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18380 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18380 3 'peak picking' 18380 3 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18380 _Software.ID 4 _Software.Name PINE _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18380 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18380 4 'peak picking' 18380 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18380 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '5 mm CRP and 1.7-mm TCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18380 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 '5 mm CRP and 1.7-mm TCI' . . 18380 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 18380 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 2 '3D HNCO' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 3 '3D HN(CA)CO' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 4 '3D HNCA' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 5 '3D HN(CO)CA' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 6 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 7 '3D HNCACB' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 8 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 9 '3D HCCH-COSY' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 10 '3D CCH-TOCSY' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 11 '2D 1H-15N hetNOE' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 12 '2D 1H-15N T1 series' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 13 '2D 1H-15N T2 series' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 14 '3D HNHA' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 1 15 '2D 1H-13C HSQC aliphatic' yes . . . . . . . . . . 1 $DvR115.012 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/NHhsqc_exp2/ . . . . . . . 18380 1 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/NHhsqc_exp2/ . . . . . . . 18380 1 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/NHhsqc_exp2/ . . . . . . . 18380 1 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/NHhsqc_exp2/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCO_exp4/FILL . . . . . . . 18380 2 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCO_exp4/FILL . . . . . . . 18380 2 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCO_exp4/FILL . . . . . . . 18380 2 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCO_exp4/FILL . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D HN(CA)CO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcaCO_exp9/ . . . . . . . 18380 3 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcaCO_exp9/ . . . . . . . 18380 3 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcaCO_exp9/ . . . . . . . 18380 3 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcaCO_exp9/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D HNCA' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCA_exp6/ . . . . . . . 18380 4 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCA_exp6/ . . . . . . . 18380 4 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCA_exp6/ . . . . . . . 18380 4 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCA_exp6/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D HN(CO)CA' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcoCA_exp5/ . . . . . . . 18380 5 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcoCA_exp5/ . . . . . . . 18380 5 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcoCA_exp5/ . . . . . . . 18380 5 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNcoCA_exp5/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CBCAcoNH_exp7/ . . . . . . . 18380 6 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CBCAcoNH_exp7/ . . . . . . . 18380 6 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CBCAcoNH_exp7/ . . . . . . . 18380 6 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CBCAcoNH_exp7/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCACB_exp8/ . . . . . . . 18380 7 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCACB_exp8/ . . . . . . . 18380 7 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCACB_exp8/ . . . . . . . 18380 7 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNCACB_exp8/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHtocsy_exp12/ . . . . . . . 18380 8 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHtocsy_exp12/ . . . . . . . 18380 8 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHtocsy_exp12/ . . . . . . . 18380 8 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHtocsy_exp12/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HCCH-COSY' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHcosy_exp13/ . . . . . . . 18380 9 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHcosy_exp13/ . . . . . . . 18380 9 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHcosy_exp13/ . . . . . . . 18380 9 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HCCHcosy_exp13/ . . . . . . . 18380 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 18380 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D CCH-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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CCHtocsy_exp11/ . . . . . . . 18380 10 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CCHtocsy_exp11/ . . . . . . . 18380 10 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CCHtocsy_exp11/ . . . . . . . 18380 10 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CCHtocsy_exp11/ . . . . . . . 18380 10 stop_ save_ save_NMR_spectrometer_expt_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_11 _NMR_spec_expt.Entry_ID 18380 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '2D 1H-15N hetNOE' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_1.7mm/DvR115.012_NC_B600_070210/hetNOE_exp3/ . . . . . . . 18380 11 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_1.7mm/DvR115.012_NC_B600_070210/hetNOE_exp3/ . . . . . . . 18380 11 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_1.7mm/DvR115.012_NC_B600_070210/hetNOE_exp3/ . . . . . . . 18380 11 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_1.7mm/DvR115.012_NC_B600_070210/hetNOE_exp3/ . . . . . . . 18380 11 stop_ save_ save_NMR_spectrometer_expt_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_12 _NMR_spec_expt.Entry_ID 18380 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '2D 1H-15N T1 series' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T1_exp15/ . . . . . . . 18380 12 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T1_exp15/ . . . . . . . 18380 12 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T1_exp15/ . . . . . . . 18380 12 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T1_exp15/ . . . . . . . 18380 12 stop_ save_ save_NMR_spectrometer_expt_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_13 _NMR_spec_expt.Entry_ID 18380 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '2D 1H-15N T2 series' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T2_exp16/ . . . . . . . 18380 13 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T2_exp16/ . . . . . . . 18380 13 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T2_exp16/ . . . . . . . 18380 13 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/1DN15T2_exp16/ . . . . . . . 18380 13 stop_ save_ save_NMR_spectrometer_expt_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_14 _NMR_spec_expt.Entry_ID 18380 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HNHA' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNHA_exp14/ . . . . . . . 18380 14 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNHA_exp14/ . . . . . . . 18380 14 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNHA_exp14/ . . . . . . . 18380 14 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/HNHA_exp14/ . . . . . . . 18380 14 stop_ save_ save_NMR_spectrometer_expt_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt_15 _NMR_spec_expt.Entry_ID 18380 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '2D 1H-13C HSQC aliphatic' _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 acqu 'acquisition parameters' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CHhsqc_exp3/ . . . . . . . 18380 15 pulseprogram 'pulse program' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CHhsqc_exp3/ . . . . . . . 18380 15 ser 'raw spectral data' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CHhsqc_exp3/ . . . . . . . 18380 15 . 'NMR Experimental Directory' http://www.bmrb.wisc.edu/ftp/pub/bmrb/timedomain/bmr18380/timedomain_data/FIDs/B600_5mmCRP/DvR115.012_NC_B600_061110/CHhsqc_exp3/ . . . . . . . 18380 15 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18380 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18380 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18380 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18380 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18380 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18380 1 2 '3D HNCO' . . . 18380 1 3 '3D HN(CA)CO' . . . 18380 1 4 '3D HNCA' . . . 18380 1 5 '3D HN(CO)CA' . . . 18380 1 6 '3D CBCA(CO)NH' . . . 18380 1 7 '3D HNCACB' . . . 18380 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET HA H 1 4.440 0.02 . 1 . . . . 43 MET HA . 18380 1 2 . 1 1 3 3 MET HB2 H 1 1.987 0.02 . 2 . . . . 43 MET HB2 . 18380 1 3 . 1 1 3 3 MET HB3 H 1 1.987 0.02 . 2 . . . . 43 MET HB3 . 18380 1 4 . 1 1 3 3 MET C C 13 175.468 0.20 . 1 . . . . 43 MET C . 18380 1 5 . 1 1 3 3 MET CA C 13 55.333 0.20 . 1 . . . . 43 MET CA . 18380 1 6 . 1 1 3 3 MET CB C 13 32.965 0.20 . 1 . . . . 43 MET CB . 18380 1 7 . 1 1 4 4 ALA H H 1 8.424 0.02 . 1 . . . . 44 ALA H . 18380 1 8 . 1 1 4 4 ALA HA H 1 4.392 0.02 . 1 . . . . 44 ALA HA . 18380 1 9 . 1 1 4 4 ALA HB1 H 1 1.388 0.02 . 1 . . . . 44 ALA HB . 18380 1 10 . 1 1 4 4 ALA HB2 H 1 1.388 0.02 . 1 . . . . 44 ALA HB . 18380 1 11 . 1 1 4 4 ALA HB3 H 1 1.388 0.02 . 1 . . . . 44 ALA HB . 18380 1 12 . 1 1 4 4 ALA C C 13 177.647 0.20 . 1 . . . . 44 ALA C . 18380 1 13 . 1 1 4 4 ALA CA C 13 52.450 0.20 . 1 . . . . 44 ALA CA . 18380 1 14 . 1 1 4 4 ALA CB C 13 19.094 0.20 . 1 . . . . 44 ALA CB . 18380 1 15 . 1 1 4 4 ALA N N 15 126.134 0.20 . 1 . . . . 44 ALA N . 18380 1 16 . 1 1 5 5 THR H H 1 8.317 0.02 . 1 . . . . 45 THR H . 18380 1 17 . 1 1 5 5 THR C C 13 173.263 0.20 . 1 . . . . 45 THR C . 18380 1 18 . 1 1 5 5 THR CA C 13 60.020 0.20 . 1 . . . . 45 THR CA . 18380 1 19 . 1 1 5 5 THR CB C 13 69.976 0.20 . 1 . . . . 45 THR CB . 18380 1 20 . 1 1 5 5 THR N N 15 116.089 0.20 . 1 . . . . 45 THR N . 18380 1 21 . 1 1 6 6 PRO HA H 1 4.386 0.02 . 1 . . . . 46 PRO HA . 18380 1 22 . 1 1 6 6 PRO HB2 H 1 2.335 0.02 . 2 . . . . 46 PRO HB2 . 18380 1 23 . 1 1 6 6 PRO HB3 H 1 1.933 0.02 . 2 . . . . 46 PRO HB3 . 18380 1 24 . 1 1 6 6 PRO C C 13 177.384 0.20 . 1 . . . . 46 PRO C . 18380 1 25 . 1 1 6 6 PRO CA C 13 63.836 0.20 . 1 . . . . 46 PRO CA . 18380 1 26 . 1 1 6 6 PRO CB C 13 31.910 0.20 . 1 . . . . 46 PRO CB . 18380 1 27 . 1 1 7 7 GLN H H 1 8.464 0.02 . 1 . . . . 47 GLN H . 18380 1 28 . 1 1 7 7 GLN HE21 H 1 7.563 0.02 . 2 . . . . 47 GLN HE21 . 18380 1 29 . 1 1 7 7 GLN HE22 H 1 6.887 0.02 . 2 . . . . 47 GLN HE22 . 18380 1 30 . 1 1 7 7 GLN C C 13 176.178 0.20 . 1 . . . . 47 GLN C . 18380 1 31 . 1 1 7 7 GLN CA C 13 56.473 0.20 . 1 . . . . 47 GLN CA . 18380 1 32 . 1 1 7 7 GLN CB C 13 29.189 0.20 . 1 . . . . 47 GLN CB . 18380 1 33 . 1 1 7 7 GLN N N 15 119.938 0.20 . 1 . . . . 47 GLN N . 18380 1 34 . 1 1 7 7 GLN NE2 N 15 112.778 0.20 . 1 . . . . 47 GLN NE2 . 18380 1 35 . 1 1 8 8 ASP H H 1 8.268 0.02 . 1 . . . . 48 ASP H . 18380 1 36 . 1 1 8 8 ASP HA H 1 4.538 0.02 . 1 . . . . 48 ASP HA . 18380 1 37 . 1 1 8 8 ASP HB2 H 1 2.704 0.02 . 2 . . . . 48 ASP HB2 . 18380 1 38 . 1 1 8 8 ASP HB3 H 1 2.704 0.02 . 2 . . . . 48 ASP HB3 . 18380 1 39 . 1 1 8 8 ASP C C 13 176.606 0.20 . 1 . . . . 48 ASP C . 18380 1 40 . 1 1 8 8 ASP CA C 13 54.729 0.20 . 1 . . . . 48 ASP CA . 18380 1 41 . 1 1 8 8 ASP CB C 13 41.150 0.20 . 1 . . . . 48 ASP CB . 18380 1 42 . 1 1 8 8 ASP N N 15 120.946 0.20 . 1 . . . . 48 ASP N . 18380 1 43 . 1 1 9 9 LYS H H 1 8.186 0.02 . 1 . . . . 49 LYS H . 18380 1 44 . 1 1 9 9 LYS HA H 1 4.259 0.02 . 1 . . . . 49 LYS HA . 18380 1 45 . 1 1 9 9 LYS HB2 H 1 1.802 0.02 . 2 . . . . 49 LYS HB2 . 18380 1 46 . 1 1 9 9 LYS HB3 H 1 1.802 0.02 . 2 . . . . 49 LYS HB3 . 18380 1 47 . 1 1 9 9 LYS C C 13 176.661 0.20 . 1 . . . . 49 LYS C . 18380 1 48 . 1 1 9 9 LYS CA C 13 56.662 0.20 . 1 . . . . 49 LYS CA . 18380 1 49 . 1 1 9 9 LYS CB C 13 32.647 0.20 . 1 . . . . 49 LYS CB . 18380 1 50 . 1 1 9 9 LYS N N 15 120.745 0.20 . 1 . . . . 49 LYS N . 18380 1 51 . 1 1 10 10 LEU H H 1 8.025 0.02 . 1 . . . . 50 LEU H . 18380 1 52 . 1 1 10 10 LEU HA H 1 4.268 0.02 . 1 . . . . 50 LEU HA . 18380 1 53 . 1 1 10 10 LEU HB2 H 1 1.521 0.02 . 2 . . . . 50 LEU HB2 . 18380 1 54 . 1 1 10 10 LEU HB3 H 1 1.521 0.02 . 2 . . . . 50 LEU HB3 . 18380 1 55 . 1 1 10 10 LEU C C 13 177.131 0.20 . 1 . . . . 50 LEU C . 18380 1 56 . 1 1 10 10 LEU CA C 13 55.436 0.20 . 1 . . . . 50 LEU CA . 18380 1 57 . 1 1 10 10 LEU CB C 13 42.422 0.20 . 1 . . . . 50 LEU CB . 18380 1 58 . 1 1 10 10 LEU N N 15 121.355 0.20 . 1 . . . . 50 LEU N . 18380 1 59 . 1 1 11 11 HIS H H 1 8.293 0.02 . 1 . . . . 51 HIS H . 18380 1 60 . 1 1 11 11 HIS HA H 1 4.711 0.02 . 1 . . . . 51 HIS HA . 18380 1 61 . 1 1 11 11 HIS HB2 H 1 3.186 0.02 . 2 . . . . 51 HIS HB2 . 18380 1 62 . 1 1 11 11 HIS HB3 H 1 3.186 0.02 . 2 . . . . 51 HIS HB3 . 18380 1 63 . 1 1 11 11 HIS C C 13 174.935 0.20 . 1 . . . . 51 HIS C . 18380 1 64 . 1 1 11 11 HIS CA C 13 56.035 0.20 . 1 . . . . 51 HIS CA . 18380 1 65 . 1 1 11 11 HIS CB C 13 29.773 0.20 . 1 . . . . 51 HIS CB . 18380 1 66 . 1 1 11 11 HIS N N 15 119.883 0.20 . 1 . . . . 51 HIS N . 18380 1 67 . 1 1 12 12 THR H H 1 8.102 0.02 . 1 . . . . 52 THR H . 18380 1 68 . 1 1 12 12 THR C C 13 173.872 0.20 . 1 . . . . 52 THR C . 18380 1 69 . 1 1 12 12 THR CA C 13 62.424 0.20 . 1 . . . . 52 THR CA . 18380 1 70 . 1 1 12 12 THR CB C 13 70.333 0.20 . 1 . . . . 52 THR CB . 18380 1 71 . 1 1 12 12 THR N N 15 117.052 0.20 . 1 . . . . 52 THR N . 18380 1 72 . 1 1 13 13 VAL H H 1 9.052 0.02 . 1 . . . . 53 VAL H . 18380 1 73 . 1 1 13 13 VAL C C 13 174.151 0.20 . 1 . . . . 53 VAL C . 18380 1 74 . 1 1 13 13 VAL CA C 13 61.678 0.20 . 1 . . . . 53 VAL CA . 18380 1 75 . 1 1 13 13 VAL CB C 13 34.235 0.20 . 1 . . . . 53 VAL CB . 18380 1 76 . 1 1 13 13 VAL N N 15 124.047 0.20 . 1 . . . . 53 VAL N . 18380 1 77 . 1 1 14 14 ARG H H 1 8.360 0.02 . 1 . . . . 54 ARG H . 18380 1 78 . 1 1 14 14 ARG HA H 1 5.487 0.02 . 1 . . . . 54 ARG HA . 18380 1 79 . 1 1 14 14 ARG HB2 H 1 1.692 0.02 . 2 . . . . 54 ARG HB2 . 18380 1 80 . 1 1 14 14 ARG HB3 H 1 1.692 0.02 . 2 . . . . 54 ARG HB3 . 18380 1 81 . 1 1 14 14 ARG C C 13 175.361 0.20 . 1 . . . . 54 ARG C . 18380 1 82 . 1 1 14 14 ARG CA C 13 54.515 0.20 . 1 . . . . 54 ARG CA . 18380 1 83 . 1 1 14 14 ARG CB C 13 32.635 0.20 . 1 . . . . 54 ARG CB . 18380 1 84 . 1 1 14 14 ARG N N 15 125.277 0.20 . 1 . . . . 54 ARG N . 18380 1 85 . 1 1 15 15 LEU H H 1 8.797 0.02 . 1 . . . . 55 LEU H . 18380 1 86 . 1 1 15 15 LEU HA H 1 4.694 0.02 . 1 . . . . 55 LEU HA . 18380 1 87 . 1 1 15 15 LEU HB2 H 1 1.033 0.02 . 2 . . . . 55 LEU HB2 . 18380 1 88 . 1 1 15 15 LEU HB3 H 1 1.033 0.02 . 2 . . . . 55 LEU HB3 . 18380 1 89 . 1 1 15 15 LEU C C 13 174.277 0.20 . 1 . . . . 55 LEU C . 18380 1 90 . 1 1 15 15 LEU CA C 13 53.309 0.20 . 1 . . . . 55 LEU CA . 18380 1 91 . 1 1 15 15 LEU CB C 13 45.825 0.20 . 1 . . . . 55 LEU CB . 18380 1 92 . 1 1 15 15 LEU N N 15 124.738 0.20 . 1 . . . . 55 LEU N . 18380 1 93 . 1 1 16 16 PHE H H 1 8.258 0.02 . 1 . . . . 56 PHE H . 18380 1 94 . 1 1 16 16 PHE HA H 1 5.510 0.02 . 1 . . . . 56 PHE HA . 18380 1 95 . 1 1 16 16 PHE HB2 H 1 3.044 0.02 . 2 . . . . 56 PHE HB2 . 18380 1 96 . 1 1 16 16 PHE HB3 H 1 3.044 0.02 . 2 . . . . 56 PHE HB3 . 18380 1 97 . 1 1 16 16 PHE C C 13 175.531 0.20 . 1 . . . . 56 PHE C . 18380 1 98 . 1 1 16 16 PHE CA C 13 55.102 0.20 . 1 . . . . 56 PHE CA . 18380 1 99 . 1 1 16 16 PHE CB C 13 42.451 0.20 . 1 . . . . 56 PHE CB . 18380 1 100 . 1 1 16 16 PHE N N 15 118.446 0.20 . 1 . . . . 56 PHE N . 18380 1 101 . 1 1 17 17 GLY H H 1 8.059 0.02 . 1 . . . . 57 GLY H . 18380 1 102 . 1 1 17 17 GLY HA2 H 1 4.222 0.02 . 2 . . . . 57 GLY HA2 . 18380 1 103 . 1 1 17 17 GLY HA3 H 1 4.044 0.02 . 2 . . . . 57 GLY HA3 . 18380 1 104 . 1 1 17 17 GLY C C 13 171.144 0.20 . 1 . . . . 57 GLY C . 18380 1 105 . 1 1 17 17 GLY CA C 13 45.970 0.20 . 1 . . . . 57 GLY CA . 18380 1 106 . 1 1 17 17 GLY N N 15 109.250 0.20 . 1 . . . . 57 GLY N . 18380 1 107 . 1 1 18 18 THR H H 1 8.693 0.02 . 1 . . . . 58 THR H . 18380 1 108 . 1 1 18 18 THR C C 13 174.640 0.20 . 1 . . . . 58 THR C . 18380 1 109 . 1 1 18 18 THR CA C 13 60.447 0.20 . 1 . . . . 58 THR CA . 18380 1 110 . 1 1 18 18 THR CB C 13 71.245 0.20 . 1 . . . . 58 THR CB . 18380 1 111 . 1 1 18 18 THR N N 15 113.048 0.20 . 1 . . . . 58 THR N . 18380 1 112 . 1 1 19 19 VAL H H 1 8.002 0.02 . 1 . . . . 59 VAL H . 18380 1 113 . 1 1 19 19 VAL HA H 1 3.860 0.02 . 1 . . . . 59 VAL HA . 18380 1 114 . 1 1 19 19 VAL HB H 1 1.758 0.02 . 1 . . . . 59 VAL HB . 18380 1 115 . 1 1 19 19 VAL C C 13 176.507 0.20 . 1 . . . . 59 VAL C . 18380 1 116 . 1 1 19 19 VAL CA C 13 63.697 0.20 . 1 . . . . 59 VAL CA . 18380 1 117 . 1 1 19 19 VAL CB C 13 32.191 0.20 . 1 . . . . 59 VAL CB . 18380 1 118 . 1 1 19 19 VAL N N 15 123.833 0.20 . 1 . . . . 59 VAL N . 18380 1 119 . 1 1 20 20 ALA H H 1 8.958 0.02 . 1 . . . . 60 ALA H . 18380 1 120 . 1 1 20 20 ALA HA H 1 4.356 0.02 . 1 . . . . 60 ALA HA . 18380 1 121 . 1 1 20 20 ALA HB1 H 1 1.429 0.02 . 1 . . . . 60 ALA HB . 18380 1 122 . 1 1 20 20 ALA HB2 H 1 1.429 0.02 . 1 . . . . 60 ALA HB . 18380 1 123 . 1 1 20 20 ALA HB3 H 1 1.429 0.02 . 1 . . . . 60 ALA HB . 18380 1 124 . 1 1 20 20 ALA C C 13 177.421 0.20 . 1 . . . . 60 ALA C . 18380 1 125 . 1 1 20 20 ALA CA C 13 52.304 0.20 . 1 . . . . 60 ALA CA . 18380 1 126 . 1 1 20 20 ALA CB C 13 19.419 0.20 . 1 . . . . 60 ALA CB . 18380 1 127 . 1 1 20 20 ALA N N 15 133.928 0.20 . 1 . . . . 60 ALA N . 18380 1 128 . 1 1 21 21 ALA H H 1 8.584 0.02 . 1 . . . . 61 ALA H . 18380 1 129 . 1 1 21 21 ALA HA H 1 4.089 0.02 . 1 . . . . 61 ALA HA . 18380 1 130 . 1 1 21 21 ALA HB1 H 1 1.433 0.02 . 1 . . . . 61 ALA HB . 18380 1 131 . 1 1 21 21 ALA HB2 H 1 1.433 0.02 . 1 . . . . 61 ALA HB . 18380 1 132 . 1 1 21 21 ALA HB3 H 1 1.433 0.02 . 1 . . . . 61 ALA HB . 18380 1 133 . 1 1 21 21 ALA C C 13 178.884 0.20 . 1 . . . . 61 ALA C . 18380 1 134 . 1 1 21 21 ALA CA C 13 54.338 0.20 . 1 . . . . 61 ALA CA . 18380 1 135 . 1 1 21 21 ALA CB C 13 18.860 0.20 . 1 . . . . 61 ALA CB . 18380 1 136 . 1 1 21 21 ALA N N 15 121.528 0.20 . 1 . . . . 61 ALA N . 18380 1 137 . 1 1 22 22 ASP H H 1 8.127 0.02 . 1 . . . . 62 ASP H . 18380 1 138 . 1 1 22 22 ASP HA H 1 4.600 0.02 . 1 . . . . 62 ASP HA . 18380 1 139 . 1 1 22 22 ASP HB2 H 1 2.593 0.02 . 2 . . . . 62 ASP HB2 . 18380 1 140 . 1 1 22 22 ASP HB3 H 1 2.593 0.02 . 2 . . . . 62 ASP HB3 . 18380 1 141 . 1 1 22 22 ASP C C 13 177.301 0.20 . 1 . . . . 62 ASP C . 18380 1 142 . 1 1 22 22 ASP CA C 13 54.544 0.20 . 1 . . . . 62 ASP CA . 18380 1 143 . 1 1 22 22 ASP CB C 13 41.228 0.20 . 1 . . . . 62 ASP CB . 18380 1 144 . 1 1 22 22 ASP N N 15 115.505 0.20 . 1 . . . . 62 ASP N . 18380 1 145 . 1 1 23 23 GLY H H 1 8.942 0.02 . 1 . . . . 63 GLY H . 18380 1 146 . 1 1 23 23 GLY HA2 H 1 4.328 0.02 . 2 . . . . 63 GLY HA2 . 18380 1 147 . 1 1 23 23 GLY HA3 H 1 3.873 0.02 . 2 . . . . 63 GLY HA3 . 18380 1 148 . 1 1 23 23 GLY C C 13 173.480 0.20 . 1 . . . . 63 GLY C . 18380 1 149 . 1 1 23 23 GLY CA C 13 46.237 0.20 . 1 . . . . 63 GLY CA . 18380 1 150 . 1 1 23 23 GLY N N 15 112.223 0.20 . 1 . . . . 63 GLY N . 18380 1 151 . 1 1 24 24 LEU H H 1 7.397 0.02 . 1 . . . . 64 LEU H . 18380 1 152 . 1 1 24 24 LEU HA H 1 4.970 0.02 . 1 . . . . 64 LEU HA . 18380 1 153 . 1 1 24 24 LEU HB2 H 1 1.893 0.02 . 2 . . . . 64 LEU HB2 . 18380 1 154 . 1 1 24 24 LEU HB3 H 1 1.893 0.02 . 2 . . . . 64 LEU HB3 . 18380 1 155 . 1 1 24 24 LEU C C 13 178.106 0.20 . 1 . . . . 64 LEU C . 18380 1 156 . 1 1 24 24 LEU CA C 13 57.266 0.20 . 1 . . . . 64 LEU CA . 18380 1 157 . 1 1 24 24 LEU CB C 13 42.256 0.20 . 1 . . . . 64 LEU CB . 18380 1 158 . 1 1 24 24 LEU N N 15 123.956 0.20 . 1 . . . . 64 LEU N . 18380 1 159 . 1 1 25 25 THR H H 1 9.753 0.02 . 1 . . . . 65 THR H . 18380 1 160 . 1 1 25 25 THR C C 13 173.295 0.20 . 1 . . . . 65 THR C . 18380 1 161 . 1 1 25 25 THR CA C 13 61.443 0.20 . 1 . . . . 65 THR CA . 18380 1 162 . 1 1 25 25 THR CB C 13 72.133 0.20 . 1 . . . . 65 THR CB . 18380 1 163 . 1 1 25 25 THR N N 15 123.960 0.20 . 1 . . . . 65 THR N . 18380 1 164 . 1 1 26 26 MET H H 1 8.880 0.02 . 1 . . . . 66 MET H . 18380 1 165 . 1 1 26 26 MET HA H 1 5.035 0.02 . 1 . . . . 66 MET HA . 18380 1 166 . 1 1 26 26 MET HB2 H 1 2.192 0.02 . 2 . . . . 66 MET HB2 . 18380 1 167 . 1 1 26 26 MET HB3 H 1 2.192 0.02 . 2 . . . . 66 MET HB3 . 18380 1 168 . 1 1 26 26 MET C C 13 176.870 0.20 . 1 . . . . 66 MET C . 18380 1 169 . 1 1 26 26 MET CA C 13 54.523 0.20 . 1 . . . . 66 MET CA . 18380 1 170 . 1 1 26 26 MET CB C 13 31.741 0.20 . 1 . . . . 66 MET CB . 18380 1 171 . 1 1 26 26 MET N N 15 125.119 0.20 . 1 . . . . 66 MET N . 18380 1 172 . 1 1 27 27 LEU H H 1 8.022 0.02 . 1 . . . . 67 LEU H . 18380 1 173 . 1 1 27 27 LEU HA H 1 4.247 0.02 . 1 . . . . 67 LEU HA . 18380 1 174 . 1 1 27 27 LEU HB2 H 1 1.634 0.02 . 2 . . . . 67 LEU HB2 . 18380 1 175 . 1 1 27 27 LEU HB3 H 1 1.519 0.02 . 2 . . . . 67 LEU HB3 . 18380 1 176 . 1 1 27 27 LEU C C 13 176.645 0.20 . 1 . . . . 67 LEU C . 18380 1 177 . 1 1 27 27 LEU CA C 13 55.311 0.20 . 1 . . . . 67 LEU CA . 18380 1 178 . 1 1 27 27 LEU CB C 13 41.042 0.20 . 1 . . . . 67 LEU CB . 18380 1 179 . 1 1 27 27 LEU N N 15 123.349 0.20 . 1 . . . . 67 LEU N . 18380 1 180 . 1 1 28 28 ASP H H 1 8.378 0.02 . 1 . . . . 68 ASP H . 18380 1 181 . 1 1 28 28 ASP HA H 1 4.669 0.02 . 1 . . . . 68 ASP HA . 18380 1 182 . 1 1 28 28 ASP HB2 H 1 2.623 0.02 . 2 . . . . 68 ASP HB2 . 18380 1 183 . 1 1 28 28 ASP HB3 H 1 2.623 0.02 . 2 . . . . 68 ASP HB3 . 18380 1 184 . 1 1 28 28 ASP C C 13 176.946 0.20 . 1 . . . . 68 ASP C . 18380 1 185 . 1 1 28 28 ASP CA C 13 54.255 0.20 . 1 . . . . 68 ASP CA . 18380 1 186 . 1 1 28 28 ASP CB C 13 41.756 0.20 . 1 . . . . 68 ASP CB . 18380 1 187 . 1 1 28 28 ASP N N 15 120.618 0.20 . 1 . . . . 68 ASP N . 18380 1 188 . 1 1 29 29 GLY H H 1 8.583 0.02 . 1 . . . . 69 GLY H . 18380 1 189 . 1 1 29 29 GLY HA2 H 1 4.054 0.02 . 2 . . . . 69 GLY HA2 . 18380 1 190 . 1 1 29 29 GLY HA3 H 1 3.652 0.02 . 2 . . . . 69 GLY HA3 . 18380 1 191 . 1 1 29 29 GLY C C 13 173.231 0.20 . 1 . . . . 69 GLY C . 18380 1 192 . 1 1 29 29 GLY CA C 13 45.967 0.20 . 1 . . . . 69 GLY CA . 18380 1 193 . 1 1 29 29 GLY N N 15 112.471 0.20 . 1 . . . . 69 GLY N . 18380 1 194 . 1 1 30 30 ALA H H 1 7.626 0.02 . 1 . . . . 70 ALA H . 18380 1 195 . 1 1 30 30 ALA C C 13 174.169 0.20 . 1 . . . . 70 ALA C . 18380 1 196 . 1 1 30 30 ALA CA C 13 50.279 0.20 . 1 . . . . 70 ALA CA . 18380 1 197 . 1 1 30 30 ALA CB C 13 18.891 0.20 . 1 . . . . 70 ALA CB . 18380 1 198 . 1 1 30 30 ALA N N 15 125.495 0.20 . 1 . . . . 70 ALA N . 18380 1 199 . 1 1 31 31 PRO HA H 1 4.461 0.02 . 1 . . . . 71 PRO HA . 18380 1 200 . 1 1 31 31 PRO HB2 H 1 2.150 0.02 . 2 . . . . 71 PRO HB2 . 18380 1 201 . 1 1 31 31 PRO HB3 H 1 1.761 0.02 . 2 . . . . 71 PRO HB3 . 18380 1 202 . 1 1 31 31 PRO C C 13 176.784 0.20 . 1 . . . . 71 PRO C . 18380 1 203 . 1 1 31 31 PRO CA C 13 63.187 0.20 . 1 . . . . 71 PRO CA . 18380 1 204 . 1 1 31 31 PRO CB C 13 31.753 0.20 . 1 . . . . 71 PRO CB . 18380 1 205 . 1 1 32 32 GLY H H 1 7.991 0.02 . 1 . . . . 72 GLY H . 18380 1 206 . 1 1 32 32 GLY HA2 H 1 4.991 0.02 . 2 . . . . 72 GLY HA2 . 18380 1 207 . 1 1 32 32 GLY HA3 H 1 3.989 0.02 . 2 . . . . 72 GLY HA3 . 18380 1 208 . 1 1 32 32 GLY C C 13 172.940 0.20 . 1 . . . . 72 GLY C . 18380 1 209 . 1 1 32 32 GLY CA C 13 45.603 0.20 . 1 . . . . 72 GLY CA . 18380 1 210 . 1 1 32 32 GLY N N 15 109.368 0.20 . 1 . . . . 72 GLY N . 18380 1 211 . 1 1 33 33 VAL H H 1 9.322 0.02 . 1 . . . . 73 VAL H . 18380 1 212 . 1 1 33 33 VAL C C 13 171.426 0.20 . 1 . . . . 73 VAL C . 18380 1 213 . 1 1 33 33 VAL CA C 13 60.349 0.20 . 1 . . . . 73 VAL CA . 18380 1 214 . 1 1 33 33 VAL CB C 13 35.350 0.20 . 1 . . . . 73 VAL CB . 18380 1 215 . 1 1 33 33 VAL N N 15 116.399 0.20 . 1 . . . . 73 VAL N . 18380 1 216 . 1 1 34 34 ARG H H 1 8.958 0.02 . 1 . . . . 74 ARG H . 18380 1 217 . 1 1 34 34 ARG HA H 1 6.005 0.02 . 1 . . . . 74 ARG HA . 18380 1 218 . 1 1 34 34 ARG HB2 H 1 1.910 0.02 . 2 . . . . 74 ARG HB2 . 18380 1 219 . 1 1 34 34 ARG HB3 H 1 1.625 0.02 . 2 . . . . 74 ARG HB3 . 18380 1 220 . 1 1 34 34 ARG C C 13 174.650 0.20 . 1 . . . . 74 ARG C . 18380 1 221 . 1 1 34 34 ARG CA C 13 54.301 0.20 . 1 . . . . 74 ARG CA . 18380 1 222 . 1 1 34 34 ARG CB C 13 33.309 0.20 . 1 . . . . 74 ARG CB . 18380 1 223 . 1 1 34 34 ARG N N 15 127.559 0.20 . 1 . . . . 74 ARG N . 18380 1 224 . 1 1 35 35 PHE H H 1 9.249 0.02 . 1 . . . . 75 PHE H . 18380 1 225 . 1 1 35 35 PHE HA H 1 5.451 0.02 . 1 . . . . 75 PHE HA . 18380 1 226 . 1 1 35 35 PHE HB2 H 1 3.312 0.02 . 2 . . . . 75 PHE HB2 . 18380 1 227 . 1 1 35 35 PHE HB3 H 1 3.312 0.02 . 2 . . . . 75 PHE HB3 . 18380 1 228 . 1 1 35 35 PHE C C 13 171.165 0.20 . 1 . . . . 75 PHE C . 18380 1 229 . 1 1 35 35 PHE CA C 13 56.090 0.20 . 1 . . . . 75 PHE CA . 18380 1 230 . 1 1 35 35 PHE CB C 13 41.152 0.20 . 1 . . . . 75 PHE CB . 18380 1 231 . 1 1 35 35 PHE N N 15 120.684 0.20 . 1 . . . . 75 PHE N . 18380 1 232 . 1 1 36 36 ARG H H 1 9.862 0.02 . 1 . . . . 76 ARG H . 18380 1 233 . 1 1 36 36 ARG HA H 1 4.402 0.02 . 1 . . . . 76 ARG HA . 18380 1 234 . 1 1 36 36 ARG HB2 H 1 1.109 0.02 . 2 . . . . 76 ARG HB2 . 18380 1 235 . 1 1 36 36 ARG HB3 H 1 0.589 0.02 . 2 . . . . 76 ARG HB3 . 18380 1 236 . 1 1 36 36 ARG CA C 13 54.536 0.20 . 1 . . . . 76 ARG CA . 18380 1 237 . 1 1 36 36 ARG CB C 13 31.504 0.20 . 1 . . . . 76 ARG CB . 18380 1 238 . 1 1 36 36 ARG N N 15 122.119 0.20 . 1 . . . . 76 ARG N . 18380 1 239 . 1 1 37 37 LEU H H 1 8.680 0.02 . 1 . . . . 77 LEU H . 18380 1 240 . 1 1 37 37 LEU HA H 1 4.777 0.02 . 1 . . . . 77 LEU HA . 18380 1 241 . 1 1 37 37 LEU HB2 H 1 1.706 0.02 . 2 . . . . 77 LEU HB2 . 18380 1 242 . 1 1 37 37 LEU HB3 H 1 1.032 0.02 . 2 . . . . 77 LEU HB3 . 18380 1 243 . 1 1 37 37 LEU C C 13 176.483 0.20 . 1 . . . . 77 LEU C . 18380 1 244 . 1 1 37 37 LEU CA C 13 53.223 0.20 . 1 . . . . 77 LEU CA . 18380 1 245 . 1 1 37 37 LEU CB C 13 44.660 0.20 . 1 . . . . 77 LEU CB . 18380 1 246 . 1 1 37 37 LEU N N 15 126.852 0.20 . 1 . . . . 77 LEU N . 18380 1 247 . 1 1 38 38 GLU H H 1 9.327 0.02 . 1 . . . . 78 GLU H . 18380 1 248 . 1 1 38 38 GLU C C 13 175.553 0.20 . 1 . . . . 78 GLU C . 18380 1 249 . 1 1 38 38 GLU CA C 13 55.428 0.20 . 1 . . . . 78 GLU CA . 18380 1 250 . 1 1 38 38 GLU CB C 13 30.533 0.20 . 1 . . . . 78 GLU CB . 18380 1 251 . 1 1 38 38 GLU N N 15 127.317 0.20 . 1 . . . . 78 GLU N . 18380 1 252 . 1 1 39 39 ASP H H 1 8.363 0.02 . 1 . . . . 79 ASP H . 18380 1 253 . 1 1 39 39 ASP HA H 1 4.650 0.02 . 1 . . . . 79 ASP HA . 18380 1 254 . 1 1 39 39 ASP HB2 H 1 3.036 0.02 . 2 . . . . 79 ASP HB2 . 18380 1 255 . 1 1 39 39 ASP HB3 H 1 2.548 0.02 . 2 . . . . 79 ASP HB3 . 18380 1 256 . 1 1 39 39 ASP C C 13 177.140 0.20 . 1 . . . . 79 ASP C . 18380 1 257 . 1 1 39 39 ASP CA C 13 54.212 0.20 . 1 . . . . 79 ASP CA . 18380 1 258 . 1 1 39 39 ASP CB C 13 42.705 0.20 . 1 . . . . 79 ASP CB . 18380 1 259 . 1 1 39 39 ASP N N 15 125.181 0.20 . 1 . . . . 79 ASP N . 18380 1 260 . 1 1 40 40 LYS H H 1 8.636 0.02 . 1 . . . . 80 LYS H . 18380 1 261 . 1 1 40 40 LYS HA H 1 4.075 0.02 . 1 . . . . 80 LYS HA . 18380 1 262 . 1 1 40 40 LYS HB2 H 1 1.760 0.02 . 2 . . . . 80 LYS HB2 . 18380 1 263 . 1 1 40 40 LYS HB3 H 1 1.760 0.02 . 2 . . . . 80 LYS HB3 . 18380 1 264 . 1 1 40 40 LYS C C 13 177.073 0.20 . 1 . . . . 80 LYS C . 18380 1 265 . 1 1 40 40 LYS CA C 13 58.210 0.20 . 1 . . . . 80 LYS CA . 18380 1 266 . 1 1 40 40 LYS CB C 13 32.175 0.20 . 1 . . . . 80 LYS CB . 18380 1 267 . 1 1 40 40 LYS N N 15 124.324 0.20 . 1 . . . . 80 LYS N . 18380 1 268 . 1 1 41 41 ASP H H 1 8.404 0.02 . 1 . . . . 81 ASP H . 18380 1 269 . 1 1 41 41 ASP HA H 1 4.695 0.02 . 1 . . . . 81 ASP HA . 18380 1 270 . 1 1 41 41 ASP HB2 H 1 2.696 0.02 . 2 . . . . 81 ASP HB2 . 18380 1 271 . 1 1 41 41 ASP HB3 H 1 2.696 0.02 . 2 . . . . 81 ASP HB3 . 18380 1 272 . 1 1 41 41 ASP C C 13 176.093 0.20 . 1 . . . . 81 ASP C . 18380 1 273 . 1 1 41 41 ASP CA C 13 55.032 0.20 . 1 . . . . 81 ASP CA . 18380 1 274 . 1 1 41 41 ASP CB C 13 41.951 0.20 . 1 . . . . 81 ASP CB . 18380 1 275 . 1 1 41 41 ASP N N 15 117.674 0.20 . 1 . . . . 81 ASP N . 18380 1 276 . 1 1 42 42 ASN H H 1 8.051 0.02 . 1 . . . . 82 ASN H . 18380 1 277 . 1 1 42 42 ASN HA H 1 4.813 0.02 . 1 . . . . 82 ASN HA . 18380 1 278 . 1 1 42 42 ASN HB2 H 1 2.780 0.02 . 2 . . . . 82 ASN HB2 . 18380 1 279 . 1 1 42 42 ASN HB3 H 1 2.780 0.02 . 2 . . . . 82 ASN HB3 . 18380 1 280 . 1 1 42 42 ASN HD21 H 1 7.845 0.02 . 2 . . . . 82 ASN HD21 . 18380 1 281 . 1 1 42 42 ASN HD22 H 1 6.952 0.02 . 2 . . . . 82 ASN HD22 . 18380 1 282 . 1 1 42 42 ASN C C 13 175.518 0.20 . 1 . . . . 82 ASN C . 18380 1 283 . 1 1 42 42 ASN CA C 13 52.898 0.20 . 1 . . . . 82 ASN CA . 18380 1 284 . 1 1 42 42 ASN CB C 13 38.536 0.20 . 1 . . . . 82 ASN CB . 18380 1 285 . 1 1 42 42 ASN N N 15 118.344 0.20 . 1 . . . . 82 ASN N . 18380 1 286 . 1 1 42 42 ASN ND2 N 15 112.906 0.20 . 1 . . . . 82 ASN ND2 . 18380 1 287 . 1 1 43 43 THR H H 1 8.570 0.02 . 1 . . . . 83 THR H . 18380 1 288 . 1 1 43 43 THR C C 13 175.414 0.20 . 1 . . . . 83 THR C . 18380 1 289 . 1 1 43 43 THR CA C 13 63.850 0.20 . 1 . . . . 83 THR CA . 18380 1 290 . 1 1 43 43 THR CB C 13 69.407 0.20 . 1 . . . . 83 THR CB . 18380 1 291 . 1 1 43 43 THR N N 15 114.318 0.20 . 1 . . . . 83 THR N . 18380 1 292 . 1 1 44 44 SER H H 1 8.216 0.02 . 1 . . . . 84 SER H . 18380 1 293 . 1 1 44 44 SER HA H 1 3.946 0.02 . 1 . . . . 84 SER HA . 18380 1 294 . 1 1 44 44 SER C C 13 174.306 0.20 . 1 . . . . 84 SER C . 18380 1 295 . 1 1 44 44 SER CA C 13 59.503 0.20 . 1 . . . . 84 SER CA . 18380 1 296 . 1 1 44 44 SER CB C 13 63.834 0.20 . 1 . . . . 84 SER CB . 18380 1 297 . 1 1 44 44 SER N N 15 115.773 0.20 . 1 . . . . 84 SER N . 18380 1 298 . 1 1 45 45 LYS H H 1 7.897 0.02 . 1 . . . . 85 LYS H . 18380 1 299 . 1 1 45 45 LYS HA H 1 4.441 0.02 . 1 . . . . 85 LYS HA . 18380 1 300 . 1 1 45 45 LYS HB2 H 1 1.831 0.02 . 2 . . . . 85 LYS HB2 . 18380 1 301 . 1 1 45 45 LYS HB3 H 1 1.831 0.02 . 2 . . . . 85 LYS HB3 . 18380 1 302 . 1 1 45 45 LYS C C 13 175.637 0.20 . 1 . . . . 85 LYS C . 18380 1 303 . 1 1 45 45 LYS CA C 13 56.122 0.20 . 1 . . . . 85 LYS CA . 18380 1 304 . 1 1 45 45 LYS CB C 13 32.899 0.20 . 1 . . . . 85 LYS CB . 18380 1 305 . 1 1 45 45 LYS N N 15 123.545 0.20 . 1 . . . . 85 LYS N . 18380 1 306 . 1 1 46 46 THR H H 1 8.196 0.02 . 1 . . . . 86 THR H . 18380 1 307 . 1 1 46 46 THR C C 13 173.594 0.20 . 1 . . . . 86 THR C . 18380 1 308 . 1 1 46 46 THR CA C 13 61.298 0.20 . 1 . . . . 86 THR CA . 18380 1 309 . 1 1 46 46 THR CB C 13 70.956 0.20 . 1 . . . . 86 THR CB . 18380 1 310 . 1 1 46 46 THR N N 15 118.397 0.20 . 1 . . . . 86 THR N . 18380 1 311 . 1 1 47 47 VAL H H 1 8.116 0.02 . 1 . . . . 87 VAL H . 18380 1 312 . 1 1 47 47 VAL HA H 1 4.391 0.02 . 1 . . . . 87 VAL HA . 18380 1 313 . 1 1 47 47 VAL HB H 1 1.973 0.02 . 1 . . . . 87 VAL HB . 18380 1 314 . 1 1 47 47 VAL C C 13 174.307 0.20 . 1 . . . . 87 VAL C . 18380 1 315 . 1 1 47 47 VAL CA C 13 60.875 0.20 . 1 . . . . 87 VAL CA . 18380 1 316 . 1 1 47 47 VAL CB C 13 34.950 0.20 . 1 . . . . 87 VAL CB . 18380 1 317 . 1 1 47 47 VAL N N 15 123.639 0.20 . 1 . . . . 87 VAL N . 18380 1 318 . 1 1 48 48 TRP H H 1 8.544 0.02 . 1 . . . . 88 TRP H . 18380 1 319 . 1 1 48 48 TRP HA H 1 4.774 0.02 . 1 . . . . 88 TRP HA . 18380 1 320 . 1 1 48 48 TRP HB2 H 1 3.261 0.02 . 2 . . . . 88 TRP HB2 . 18380 1 321 . 1 1 48 48 TRP HB3 H 1 2.968 0.02 . 2 . . . . 88 TRP HB3 . 18380 1 322 . 1 1 48 48 TRP HE1 H 1 10.052 0.02 . 1 . . . . 88 TRP HE1 . 18380 1 323 . 1 1 48 48 TRP C C 13 175.353 0.20 . 1 . . . . 88 TRP C . 18380 1 324 . 1 1 48 48 TRP CA C 13 57.781 0.20 . 1 . . . . 88 TRP CA . 18380 1 325 . 1 1 48 48 TRP CB C 13 30.598 0.20 . 1 . . . . 88 TRP CB . 18380 1 326 . 1 1 48 48 TRP N N 15 126.280 0.20 . 1 . . . . 88 TRP N . 18380 1 327 . 1 1 48 48 TRP NE1 N 15 128.180 0.20 . 1 . . . . 88 TRP NE1 . 18380 1 328 . 1 1 49 49 VAL H H 1 9.556 0.02 . 1 . . . . 89 VAL H . 18380 1 329 . 1 1 49 49 VAL HA H 1 4.862 0.02 . 1 . . . . 89 VAL HA . 18380 1 330 . 1 1 49 49 VAL HB H 1 0.447 0.02 . 1 . . . . 89 VAL HB . 18380 1 331 . 1 1 49 49 VAL C C 13 173.688 0.20 . 1 . . . . 89 VAL C . 18380 1 332 . 1 1 49 49 VAL CA C 13 60.865 0.20 . 1 . . . . 89 VAL CA . 18380 1 333 . 1 1 49 49 VAL CB C 13 33.523 0.20 . 1 . . . . 89 VAL CB . 18380 1 334 . 1 1 49 49 VAL N N 15 123.339 0.20 . 1 . . . . 89 VAL N . 18380 1 335 . 1 1 50 50 LEU H H 1 8.768 0.02 . 1 . . . . 90 LEU H . 18380 1 336 . 1 1 50 50 LEU HA H 1 5.186 0.02 . 1 . . . . 90 LEU HA . 18380 1 337 . 1 1 50 50 LEU HB2 H 1 1.763 0.02 . 2 . . . . 90 LEU HB2 . 18380 1 338 . 1 1 50 50 LEU HB3 H 1 1.342 0.02 . 2 . . . . 90 LEU HB3 . 18380 1 339 . 1 1 50 50 LEU C C 13 175.251 0.20 . 1 . . . . 90 LEU C . 18380 1 340 . 1 1 50 50 LEU CA C 13 53.736 0.20 . 1 . . . . 90 LEU CA . 18380 1 341 . 1 1 50 50 LEU CB C 13 45.821 0.20 . 1 . . . . 90 LEU CB . 18380 1 342 . 1 1 50 50 LEU N N 15 125.506 0.20 . 1 . . . . 90 LEU N . 18380 1 343 . 1 1 51 51 TYR H H 1 9.368 0.02 . 1 . . . . 91 TYR H . 18380 1 344 . 1 1 51 51 TYR HA H 1 5.181 0.02 . 1 . . . . 91 TYR HA . 18380 1 345 . 1 1 51 51 TYR HB2 H 1 2.847 0.02 . 2 . . . . 91 TYR HB2 . 18380 1 346 . 1 1 51 51 TYR HB3 H 1 2.847 0.02 . 2 . . . . 91 TYR HB3 . 18380 1 347 . 1 1 51 51 TYR C C 13 172.501 0.20 . 1 . . . . 91 TYR C . 18380 1 348 . 1 1 51 51 TYR CA C 13 56.565 0.20 . 1 . . . . 91 TYR CA . 18380 1 349 . 1 1 51 51 TYR CB C 13 41.570 0.20 . 1 . . . . 91 TYR CB . 18380 1 350 . 1 1 51 51 TYR N N 15 129.439 0.20 . 1 . . . . 91 TYR N . 18380 1 351 . 1 1 52 52 LYS H H 1 7.782 0.02 . 1 . . . . 92 LYS H . 18380 1 352 . 1 1 52 52 LYS HA H 1 4.447 0.02 . 1 . . . . 92 LYS HA . 18380 1 353 . 1 1 52 52 LYS HB2 H 1 1.690 0.02 . 2 . . . . 92 LYS HB2 . 18380 1 354 . 1 1 52 52 LYS HB3 H 1 1.462 0.02 . 2 . . . . 92 LYS HB3 . 18380 1 355 . 1 1 52 52 LYS C C 13 173.986 0.20 . 1 . . . . 92 LYS C . 18380 1 356 . 1 1 52 52 LYS CA C 13 55.319 0.20 . 1 . . . . 92 LYS CA . 18380 1 357 . 1 1 52 52 LYS CB C 13 32.269 0.20 . 1 . . . . 92 LYS CB . 18380 1 358 . 1 1 52 52 LYS N N 15 127.538 0.20 . 1 . . . . 92 LYS N . 18380 1 359 . 1 1 53 53 GLY H H 1 7.166 0.02 . 1 . . . . 93 GLY H . 18380 1 360 . 1 1 53 53 GLY HA2 H 1 3.807 0.02 . 2 . . . . 93 GLY HA2 . 18380 1 361 . 1 1 53 53 GLY HA3 H 1 3.594 0.02 . 2 . . . . 93 GLY HA3 . 18380 1 362 . 1 1 53 53 GLY C C 13 170.605 0.20 . 1 . . . . 93 GLY C . 18380 1 363 . 1 1 53 53 GLY CA C 13 43.521 0.20 . 1 . . . . 93 GLY CA . 18380 1 364 . 1 1 53 53 GLY N N 15 111.736 0.20 . 1 . . . . 93 GLY N . 18380 1 365 . 1 1 54 54 ALA H H 1 8.180 0.02 . 1 . . . . 94 ALA H . 18380 1 366 . 1 1 54 54 ALA C C 13 178.907 0.20 . 1 . . . . 94 ALA C . 18380 1 367 . 1 1 54 54 ALA CA C 13 52.469 0.20 . 1 . . . . 94 ALA CA . 18380 1 368 . 1 1 54 54 ALA CB C 13 18.264 0.20 . 1 . . . . 94 ALA CB . 18380 1 369 . 1 1 54 54 ALA N N 15 119.142 0.20 . 1 . . . . 94 ALA N . 18380 1 370 . 1 1 55 55 VAL H H 1 8.962 0.02 . 1 . . . . 95 VAL H . 18380 1 371 . 1 1 55 55 VAL CA C 13 60.203 0.20 . 1 . . . . 95 VAL CA . 18380 1 372 . 1 1 55 55 VAL CB C 13 32.489 0.20 . 1 . . . . 95 VAL CB . 18380 1 373 . 1 1 55 55 VAL N N 15 127.586 0.20 . 1 . . . . 95 VAL N . 18380 1 374 . 1 1 56 56 PRO HA H 1 4.596 0.02 . 1 . . . . 96 PRO HA . 18380 1 375 . 1 1 56 56 PRO HB2 H 1 2.529 0.02 . 2 . . . . 96 PRO HB2 . 18380 1 376 . 1 1 56 56 PRO HB3 H 1 1.976 0.02 . 2 . . . . 96 PRO HB3 . 18380 1 377 . 1 1 56 56 PRO C C 13 177.816 0.20 . 1 . . . . 96 PRO C . 18380 1 378 . 1 1 56 56 PRO CA C 13 63.115 0.20 . 1 . . . . 96 PRO CA . 18380 1 379 . 1 1 56 56 PRO CB C 13 32.715 0.20 . 1 . . . . 96 PRO CB . 18380 1 380 . 1 1 57 57 ASP H H 1 8.992 0.02 . 1 . . . . 97 ASP H . 18380 1 381 . 1 1 57 57 ASP HA H 1 4.443 0.02 . 1 . . . . 97 ASP HA . 18380 1 382 . 1 1 57 57 ASP HB2 H 1 2.790 0.02 . 2 . . . . 97 ASP HB2 . 18380 1 383 . 1 1 57 57 ASP HB3 H 1 2.790 0.02 . 2 . . . . 97 ASP HB3 . 18380 1 384 . 1 1 57 57 ASP C C 13 176.712 0.20 . 1 . . . . 97 ASP C . 18380 1 385 . 1 1 57 57 ASP CA C 13 56.631 0.20 . 1 . . . . 97 ASP CA . 18380 1 386 . 1 1 57 57 ASP CB C 13 40.060 0.20 . 1 . . . . 97 ASP CB . 18380 1 387 . 1 1 57 57 ASP N N 15 122.369 0.20 . 1 . . . . 97 ASP N . 18380 1 388 . 1 1 58 58 THR H H 1 7.198 0.02 . 1 . . . . 98 THR H . 18380 1 389 . 1 1 58 58 THR C C 13 174.857 0.20 . 1 . . . . 98 THR C . 18380 1 390 . 1 1 58 58 THR CA C 13 61.059 0.20 . 1 . . . . 98 THR CA . 18380 1 391 . 1 1 58 58 THR CB C 13 69.373 0.20 . 1 . . . . 98 THR CB . 18380 1 392 . 1 1 58 58 THR N N 15 105.128 0.20 . 1 . . . . 98 THR N . 18380 1 393 . 1 1 59 59 PHE H H 1 7.760 0.02 . 1 . . . . 99 PHE H . 18380 1 394 . 1 1 59 59 PHE HA H 1 3.745 0.02 . 1 . . . . 99 PHE HA . 18380 1 395 . 1 1 59 59 PHE HB2 H 1 3.212 0.02 . 2 . . . . 99 PHE HB2 . 18380 1 396 . 1 1 59 59 PHE HB3 H 1 2.413 0.02 . 2 . . . . 99 PHE HB3 . 18380 1 397 . 1 1 59 59 PHE C C 13 172.706 0.20 . 1 . . . . 99 PHE C . 18380 1 398 . 1 1 59 59 PHE CA C 13 60.770 0.20 . 1 . . . . 99 PHE CA . 18380 1 399 . 1 1 59 59 PHE CB C 13 39.960 0.20 . 1 . . . . 99 PHE CB . 18380 1 400 . 1 1 59 59 PHE N N 15 122.507 0.20 . 1 . . . . 99 PHE N . 18380 1 401 . 1 1 60 60 LYS H H 1 6.468 0.02 . 1 . . . . 100 LYS H . 18380 1 402 . 1 1 60 60 LYS CA C 13 53.837 0.20 . 1 . . . . 100 LYS CA . 18380 1 403 . 1 1 60 60 LYS CB C 13 32.121 0.20 . 1 . . . . 100 LYS CB . 18380 1 404 . 1 1 60 60 LYS N N 15 125.507 0.20 . 1 . . . . 100 LYS N . 18380 1 405 . 1 1 61 61 PRO HA H 1 3.705 0.02 . 1 . . . . 101 PRO HA . 18380 1 406 . 1 1 61 61 PRO HB2 H 1 1.890 0.02 . 2 . . . . 101 PRO HB2 . 18380 1 407 . 1 1 61 61 PRO HB3 H 1 1.890 0.02 . 2 . . . . 101 PRO HB3 . 18380 1 408 . 1 1 61 61 PRO C C 13 177.002 0.20 . 1 . . . . 101 PRO C . 18380 1 409 . 1 1 61 61 PRO CA C 13 64.066 0.20 . 1 . . . . 101 PRO CA . 18380 1 410 . 1 1 61 61 PRO CB C 13 30.960 0.20 . 1 . . . . 101 PRO CB . 18380 1 411 . 1 1 62 62 GLY H H 1 9.280 0.02 . 1 . . . . 102 GLY H . 18380 1 412 . 1 1 62 62 GLY HA2 H 1 4.280 0.02 . 2 . . . . 102 GLY HA2 . 18380 1 413 . 1 1 62 62 GLY HA3 H 1 3.526 0.02 . 2 . . . . 102 GLY HA3 . 18380 1 414 . 1 1 62 62 GLY C C 13 174.055 0.20 . 1 . . . . 102 GLY C . 18380 1 415 . 1 1 62 62 GLY CA C 13 44.969 0.20 . 1 . . . . 102 GLY CA . 18380 1 416 . 1 1 62 62 GLY N N 15 112.095 0.20 . 1 . . . . 102 GLY N . 18380 1 417 . 1 1 63 63 VAL H H 1 7.307 0.02 . 1 . . . . 103 VAL H . 18380 1 418 . 1 1 63 63 VAL HA H 1 4.233 0.02 . 1 . . . . 103 VAL HA . 18380 1 419 . 1 1 63 63 VAL HB H 1 2.069 0.02 . 1 . . . . 103 VAL HB . 18380 1 420 . 1 1 63 63 VAL C C 13 174.185 0.20 . 1 . . . . 103 VAL C . 18380 1 421 . 1 1 63 63 VAL CA C 13 61.572 0.20 . 1 . . . . 103 VAL CA . 18380 1 422 . 1 1 63 63 VAL CB C 13 32.795 0.20 . 1 . . . . 103 VAL CB . 18380 1 423 . 1 1 63 63 VAL N N 15 118.546 0.20 . 1 . . . . 103 VAL N . 18380 1 424 . 1 1 64 64 GLU H H 1 8.221 0.02 . 1 . . . . 104 GLU H . 18380 1 425 . 1 1 64 64 GLU HA H 1 4.902 0.02 . 1 . . . . 104 GLU HA . 18380 1 426 . 1 1 64 64 GLU HB2 H 1 2.012 0.02 . 2 . . . . 104 GLU HB2 . 18380 1 427 . 1 1 64 64 GLU HB3 H 1 2.012 0.02 . 2 . . . . 104 GLU HB3 . 18380 1 428 . 1 1 64 64 GLU C C 13 176.561 0.20 . 1 . . . . 104 GLU C . 18380 1 429 . 1 1 64 64 GLU CA C 13 56.008 0.20 . 1 . . . . 104 GLU CA . 18380 1 430 . 1 1 64 64 GLU CB C 13 30.934 0.20 . 1 . . . . 104 GLU CB . 18380 1 431 . 1 1 64 64 GLU N N 15 123.499 0.20 . 1 . . . . 104 GLU N . 18380 1 432 . 1 1 65 65 VAL H H 1 9.059 0.02 . 1 . . . . 105 VAL H . 18380 1 433 . 1 1 65 65 VAL HA H 1 5.281 0.02 . 1 . . . . 105 VAL HA . 18380 1 434 . 1 1 65 65 VAL HB H 1 1.906 0.02 . 1 . . . . 105 VAL HB . 18380 1 435 . 1 1 65 65 VAL C C 13 174.123 0.20 . 1 . . . . 105 VAL C . 18380 1 436 . 1 1 65 65 VAL CA C 13 58.429 0.20 . 1 . . . . 105 VAL CA . 18380 1 437 . 1 1 65 65 VAL CB C 13 36.257 0.20 . 1 . . . . 105 VAL CB . 18380 1 438 . 1 1 65 65 VAL N N 15 115.028 0.20 . 1 . . . . 105 VAL N . 18380 1 439 . 1 1 66 66 ILE H H 1 8.542 0.02 . 1 . . . . 106 ILE H . 18380 1 440 . 1 1 66 66 ILE HA H 1 4.740 0.02 . 1 . . . . 106 ILE HA . 18380 1 441 . 1 1 66 66 ILE HB H 1 1.500 0.02 . 1 . . . . 106 ILE HB . 18380 1 442 . 1 1 66 66 ILE C C 13 176.517 0.20 . 1 . . . . 106 ILE C . 18380 1 443 . 1 1 66 66 ILE CA C 13 61.074 0.20 . 1 . . . . 106 ILE CA . 18380 1 444 . 1 1 66 66 ILE CB C 13 41.136 0.20 . 1 . . . . 106 ILE CB . 18380 1 445 . 1 1 66 66 ILE N N 15 120.436 0.20 . 1 . . . . 106 ILE N . 18380 1 446 . 1 1 67 67 ILE H H 1 8.900 0.02 . 1 . . . . 107 ILE H . 18380 1 447 . 1 1 67 67 ILE HA H 1 5.166 0.02 . 1 . . . . 107 ILE HA . 18380 1 448 . 1 1 67 67 ILE HB H 1 1.854 0.02 . 1 . . . . 107 ILE HB . 18380 1 449 . 1 1 67 67 ILE C C 13 174.160 0.20 . 1 . . . . 107 ILE C . 18380 1 450 . 1 1 67 67 ILE CA C 13 58.491 0.20 . 1 . . . . 107 ILE CA . 18380 1 451 . 1 1 67 67 ILE CB C 13 41.978 0.20 . 1 . . . . 107 ILE CB . 18380 1 452 . 1 1 67 67 ILE N N 15 122.376 0.20 . 1 . . . . 107 ILE N . 18380 1 453 . 1 1 68 68 GLU H H 1 7.771 0.02 . 1 . . . . 108 GLU H . 18380 1 454 . 1 1 68 68 GLU HA H 1 5.776 0.02 . 1 . . . . 108 GLU HA . 18380 1 455 . 1 1 68 68 GLU HB2 H 1 2.024 0.02 . 2 . . . . 108 GLU HB2 . 18380 1 456 . 1 1 68 68 GLU HB3 H 1 2.024 0.02 . 2 . . . . 108 GLU HB3 . 18380 1 457 . 1 1 68 68 GLU C C 13 176.952 0.20 . 1 . . . . 108 GLU C . 18380 1 458 . 1 1 68 68 GLU CA C 13 54.277 0.20 . 1 . . . . 108 GLU CA . 18380 1 459 . 1 1 68 68 GLU CB C 13 33.038 0.20 . 1 . . . . 108 GLU CB . 18380 1 460 . 1 1 68 68 GLU N N 15 119.680 0.20 . 1 . . . . 108 GLU N . 18380 1 461 . 1 1 69 69 GLY H H 1 9.055 0.02 . 1 . . . . 109 GLY H . 18380 1 462 . 1 1 69 69 GLY HA2 H 1 4.782 0.02 . 2 . . . . 109 GLY HA2 . 18380 1 463 . 1 1 69 69 GLY HA3 H 1 3.927 0.02 . 2 . . . . 109 GLY HA3 . 18380 1 464 . 1 1 69 69 GLY C C 13 170.380 0.20 . 1 . . . . 109 GLY C . 18380 1 465 . 1 1 69 69 GLY CA C 13 46.658 0.20 . 1 . . . . 109 GLY CA . 18380 1 466 . 1 1 69 69 GLY N N 15 112.326 0.20 . 1 . . . . 109 GLY N . 18380 1 467 . 1 1 70 70 GLY H H 1 7.071 0.02 . 1 . . . . 110 GLY H . 18380 1 468 . 1 1 70 70 GLY HA2 H 1 3.905 0.02 . 2 . . . . 110 GLY HA2 . 18380 1 469 . 1 1 70 70 GLY HA3 H 1 3.732 0.02 . 2 . . . . 110 GLY HA3 . 18380 1 470 . 1 1 70 70 GLY C C 13 170.712 0.20 . 1 . . . . 110 GLY C . 18380 1 471 . 1 1 70 70 GLY CA C 13 45.186 0.20 . 1 . . . . 110 GLY CA . 18380 1 472 . 1 1 70 70 GLY N N 15 109.322 0.20 . 1 . . . . 110 GLY N . 18380 1 473 . 1 1 71 71 LEU H H 1 8.525 0.02 . 1 . . . . 111 LEU H . 18380 1 474 . 1 1 71 71 LEU HA H 1 4.551 0.02 . 1 . . . . 111 LEU HA . 18380 1 475 . 1 1 71 71 LEU HB2 H 1 1.785 0.02 . 2 . . . . 111 LEU HB2 . 18380 1 476 . 1 1 71 71 LEU HB3 H 1 1.442 0.02 . 2 . . . . 111 LEU HB3 . 18380 1 477 . 1 1 71 71 LEU C C 13 175.855 0.20 . 1 . . . . 111 LEU C . 18380 1 478 . 1 1 71 71 LEU CA C 13 54.329 0.20 . 1 . . . . 111 LEU CA . 18380 1 479 . 1 1 71 71 LEU CB C 13 43.779 0.20 . 1 . . . . 111 LEU CB . 18380 1 480 . 1 1 71 71 LEU N N 15 122.722 0.20 . 1 . . . . 111 LEU N . 18380 1 481 . 1 1 72 72 ALA H H 1 8.964 0.02 . 1 . . . . 112 ALA H . 18380 1 482 . 1 1 72 72 ALA CA C 13 50.062 0.20 . 1 . . . . 112 ALA CA . 18380 1 483 . 1 1 72 72 ALA CB C 13 17.754 0.20 . 1 . . . . 112 ALA CB . 18380 1 484 . 1 1 72 72 ALA N N 15 130.953 0.20 . 1 . . . . 112 ALA N . 18380 1 485 . 1 1 73 73 PRO HA H 1 4.323 0.02 . 1 . . . . 113 PRO HA . 18380 1 486 . 1 1 73 73 PRO HB2 H 1 2.303 0.02 . 2 . . . . 113 PRO HB2 . 18380 1 487 . 1 1 73 73 PRO HB3 H 1 1.911 0.02 . 2 . . . . 113 PRO HB3 . 18380 1 488 . 1 1 73 73 PRO C C 13 178.255 0.20 . 1 . . . . 113 PRO C . 18380 1 489 . 1 1 73 73 PRO CA C 13 64.164 0.20 . 1 . . . . 113 PRO CA . 18380 1 490 . 1 1 73 73 PRO CB C 13 31.535 0.20 . 1 . . . . 113 PRO CB . 18380 1 491 . 1 1 74 74 GLY H H 1 8.734 0.02 . 1 . . . . 114 GLY H . 18380 1 492 . 1 1 74 74 GLY HA2 H 1 4.169 0.02 . 2 . . . . 114 GLY HA2 . 18380 1 493 . 1 1 74 74 GLY HA3 H 1 3.753 0.02 . 2 . . . . 114 GLY HA3 . 18380 1 494 . 1 1 74 74 GLY C C 13 174.270 0.20 . 1 . . . . 114 GLY C . 18380 1 495 . 1 1 74 74 GLY CA C 13 45.503 0.20 . 1 . . . . 114 GLY CA . 18380 1 496 . 1 1 74 74 GLY N N 15 112.086 0.20 . 1 . . . . 114 GLY N . 18380 1 497 . 1 1 75 75 GLU H H 1 7.910 0.02 . 1 . . . . 115 GLU H . 18380 1 498 . 1 1 75 75 GLU HA H 1 4.580 0.02 . 1 . . . . 115 GLU HA . 18380 1 499 . 1 1 75 75 GLU HB2 H 1 2.183 0.02 . 2 . . . . 115 GLU HB2 . 18380 1 500 . 1 1 75 75 GLU HB3 H 1 2.183 0.02 . 2 . . . . 115 GLU HB3 . 18380 1 501 . 1 1 75 75 GLU C C 13 176.000 0.20 . 1 . . . . 115 GLU C . 18380 1 502 . 1 1 75 75 GLU CA C 13 55.978 0.20 . 1 . . . . 115 GLU CA . 18380 1 503 . 1 1 75 75 GLU CB C 13 31.606 0.20 . 1 . . . . 115 GLU CB . 18380 1 504 . 1 1 75 75 GLU N N 15 118.978 0.20 . 1 . . . . 115 GLU N . 18380 1 505 . 1 1 76 76 ASP H H 1 8.410 0.02 . 1 . . . . 116 ASP H . 18380 1 506 . 1 1 76 76 ASP HA H 1 4.806 0.02 . 1 . . . . 116 ASP HA . 18380 1 507 . 1 1 76 76 ASP HB2 H 1 2.814 0.02 . 2 . . . . 116 ASP HB2 . 18380 1 508 . 1 1 76 76 ASP HB3 H 1 2.814 0.02 . 2 . . . . 116 ASP HB3 . 18380 1 509 . 1 1 76 76 ASP C C 13 176.218 0.20 . 1 . . . . 116 ASP C . 18380 1 510 . 1 1 76 76 ASP CA C 13 54.055 0.20 . 1 . . . . 116 ASP CA . 18380 1 511 . 1 1 76 76 ASP CB C 13 41.646 0.20 . 1 . . . . 116 ASP CB . 18380 1 512 . 1 1 76 76 ASP N N 15 117.916 0.20 . 1 . . . . 116 ASP N . 18380 1 513 . 1 1 77 77 THR H H 1 7.281 0.02 . 1 . . . . 117 THR H . 18380 1 514 . 1 1 77 77 THR HA H 1 3.897 0.02 . 1 . . . . 117 THR HA . 18380 1 515 . 1 1 77 77 THR C C 13 172.265 0.20 . 1 . . . . 117 THR C . 18380 1 516 . 1 1 77 77 THR CA C 13 62.037 0.20 . 1 . . . . 117 THR CA . 18380 1 517 . 1 1 77 77 THR CB C 13 71.554 0.20 . 1 . . . . 117 THR CB . 18380 1 518 . 1 1 77 77 THR N N 15 114.858 0.20 . 1 . . . . 117 THR N . 18380 1 519 . 1 1 78 78 PHE H H 1 9.627 0.02 . 1 . . . . 118 PHE H . 18380 1 520 . 1 1 78 78 PHE HA H 1 4.247 0.02 . 1 . . . . 118 PHE HA . 18380 1 521 . 1 1 78 78 PHE HB2 H 1 3.239 0.02 . 2 . . . . 118 PHE HB2 . 18380 1 522 . 1 1 78 78 PHE HB3 H 1 2.711 0.02 . 2 . . . . 118 PHE HB3 . 18380 1 523 . 1 1 78 78 PHE C C 13 174.237 0.20 . 1 . . . . 118 PHE C . 18380 1 524 . 1 1 78 78 PHE CA C 13 58.382 0.20 . 1 . . . . 118 PHE CA . 18380 1 525 . 1 1 78 78 PHE CB C 13 40.551 0.20 . 1 . . . . 118 PHE CB . 18380 1 526 . 1 1 78 78 PHE N N 15 130.369 0.20 . 1 . . . . 118 PHE N . 18380 1 527 . 1 1 79 79 LYS H H 1 8.333 0.02 . 1 . . . . 119 LYS H . 18380 1 528 . 1 1 79 79 LYS HA H 1 4.849 0.02 . 1 . . . . 119 LYS HA . 18380 1 529 . 1 1 79 79 LYS HB2 H 1 1.812 0.02 . 2 . . . . 119 LYS HB2 . 18380 1 530 . 1 1 79 79 LYS HB3 H 1 1.812 0.02 . 2 . . . . 119 LYS HB3 . 18380 1 531 . 1 1 79 79 LYS C C 13 175.412 0.20 . 1 . . . . 119 LYS C . 18380 1 532 . 1 1 79 79 LYS CA C 13 55.324 0.20 . 1 . . . . 119 LYS CA . 18380 1 533 . 1 1 79 79 LYS CB C 13 31.036 0.20 . 1 . . . . 119 LYS CB . 18380 1 534 . 1 1 79 79 LYS N N 15 129.748 0.20 . 1 . . . . 119 LYS N . 18380 1 535 . 1 1 80 80 ALA H H 1 8.807 0.02 . 1 . . . . 120 ALA H . 18380 1 536 . 1 1 80 80 ALA HA H 1 4.825 0.02 . 1 . . . . 120 ALA HA . 18380 1 537 . 1 1 80 80 ALA HB1 H 1 1.584 0.02 . 1 . . . . 120 ALA HB . 18380 1 538 . 1 1 80 80 ALA HB2 H 1 1.584 0.02 . 1 . . . . 120 ALA HB . 18380 1 539 . 1 1 80 80 ALA HB3 H 1 1.584 0.02 . 1 . . . . 120 ALA HB . 18380 1 540 . 1 1 80 80 ALA C C 13 176.120 0.20 . 1 . . . . 120 ALA C . 18380 1 541 . 1 1 80 80 ALA CA C 13 51.486 0.20 . 1 . . . . 120 ALA CA . 18380 1 542 . 1 1 80 80 ALA CB C 13 19.765 0.20 . 1 . . . . 120 ALA CB . 18380 1 543 . 1 1 80 80 ALA N N 15 129.689 0.20 . 1 . . . . 120 ALA N . 18380 1 544 . 1 1 81 81 ARG H H 1 9.862 0.02 . 1 . . . . 121 ARG H . 18380 1 545 . 1 1 81 81 ARG HA H 1 4.570 0.02 . 1 . . . . 121 ARG HA . 18380 1 546 . 1 1 81 81 ARG HB2 H 1 1.999 0.02 . 2 . . . . 121 ARG HB2 . 18380 1 547 . 1 1 81 81 ARG HB3 H 1 1.999 0.02 . 2 . . . . 121 ARG HB3 . 18380 1 548 . 1 1 81 81 ARG C C 13 176.751 0.20 . 1 . . . . 121 ARG C . 18380 1 549 . 1 1 81 81 ARG CA C 13 57.628 0.20 . 1 . . . . 121 ARG CA . 18380 1 550 . 1 1 81 81 ARG CB C 13 31.605 0.20 . 1 . . . . 121 ARG CB . 18380 1 551 . 1 1 81 81 ARG N N 15 125.129 0.20 . 1 . . . . 121 ARG N . 18380 1 552 . 1 1 82 82 THR H H 1 7.945 0.02 . 1 . . . . 122 THR H . 18380 1 553 . 1 1 82 82 THR C C 13 172.025 0.20 . 1 . . . . 122 THR C . 18380 1 554 . 1 1 82 82 THR CA C 13 60.272 0.20 . 1 . . . . 122 THR CA . 18380 1 555 . 1 1 82 82 THR CB C 13 72.242 0.20 . 1 . . . . 122 THR CB . 18380 1 556 . 1 1 82 82 THR N N 15 109.651 0.20 . 1 . . . . 122 THR N . 18380 1 557 . 1 1 83 83 LEU H H 1 8.176 0.02 . 1 . . . . 123 LEU H . 18380 1 558 . 1 1 83 83 LEU HA H 1 4.680 0.02 . 1 . . . . 123 LEU HA . 18380 1 559 . 1 1 83 83 LEU HB2 H 1 0.480 0.02 . 2 . . . . 123 LEU HB2 . 18380 1 560 . 1 1 83 83 LEU HB3 H 1 0.480 0.02 . 2 . . . . 123 LEU HB3 . 18380 1 561 . 1 1 83 83 LEU C C 13 173.790 0.20 . 1 . . . . 123 LEU C . 18380 1 562 . 1 1 83 83 LEU CA C 13 55.374 0.20 . 1 . . . . 123 LEU CA . 18380 1 563 . 1 1 83 83 LEU CB C 13 43.931 0.20 . 1 . . . . 123 LEU CB . 18380 1 564 . 1 1 83 83 LEU N N 15 123.162 0.20 . 1 . . . . 123 LEU N . 18380 1 565 . 1 1 84 84 MET H H 1 8.696 0.02 . 1 . . . . 124 MET H . 18380 1 566 . 1 1 84 84 MET HA H 1 4.839 0.02 . 1 . . . . 124 MET HA . 18380 1 567 . 1 1 84 84 MET HB2 H 1 2.044 0.02 . 2 . . . . 124 MET HB2 . 18380 1 568 . 1 1 84 84 MET HB3 H 1 2.044 0.02 . 2 . . . . 124 MET HB3 . 18380 1 569 . 1 1 84 84 MET C C 13 175.170 0.20 . 1 . . . . 124 MET C . 18380 1 570 . 1 1 84 84 MET CA C 13 54.281 0.20 . 1 . . . . 124 MET CA . 18380 1 571 . 1 1 84 84 MET CB C 13 35.950 0.20 . 1 . . . . 124 MET CB . 18380 1 572 . 1 1 84 84 MET N N 15 124.411 0.20 . 1 . . . . 124 MET N . 18380 1 573 . 1 1 85 85 THR H H 1 8.643 0.02 . 1 . . . . 125 THR H . 18380 1 574 . 1 1 85 85 THR C C 13 174.232 0.20 . 1 . . . . 125 THR C . 18380 1 575 . 1 1 85 85 THR CA C 13 60.448 0.20 . 1 . . . . 125 THR CA . 18380 1 576 . 1 1 85 85 THR CB C 13 69.845 0.20 . 1 . . . . 125 THR CB . 18380 1 577 . 1 1 85 85 THR N N 15 113.035 0.20 . 1 . . . . 125 THR N . 18380 1 578 . 1 1 86 86 LYS H H 1 8.401 0.02 . 1 . . . . 126 LYS H . 18380 1 579 . 1 1 86 86 LYS HA H 1 4.380 0.02 . 1 . . . . 126 LYS HA . 18380 1 580 . 1 1 86 86 LYS HB2 H 1 1.791 0.02 . 2 . . . . 126 LYS HB2 . 18380 1 581 . 1 1 86 86 LYS HB3 H 1 1.561 0.02 . 2 . . . . 126 LYS HB3 . 18380 1 582 . 1 1 86 86 LYS C C 13 175.843 0.20 . 1 . . . . 126 LYS C . 18380 1 583 . 1 1 86 86 LYS CA C 13 56.029 0.20 . 1 . . . . 126 LYS CA . 18380 1 584 . 1 1 86 86 LYS CB C 13 33.444 0.20 . 1 . . . . 126 LYS CB . 18380 1 585 . 1 1 86 86 LYS N N 15 123.209 0.20 . 1 . . . . 126 LYS N . 18380 1 586 . 1 1 87 87 CYS H H 1 8.554 0.02 . 1 . . . . 127 CYS H . 18380 1 587 . 1 1 87 87 CYS C C 13 172.849 0.20 . 1 . . . . 127 CYS C . 18380 1 588 . 1 1 87 87 CYS CA C 13 56.587 0.20 . 1 . . . . 127 CYS CA . 18380 1 589 . 1 1 87 87 CYS CB C 13 27.491 0.20 . 1 . . . . 127 CYS CB . 18380 1 590 . 1 1 87 87 CYS N N 15 123.912 0.20 . 1 . . . . 127 CYS N . 18380 1 591 . 1 1 88 88 PRO HA H 1 4.465 0.02 . 1 . . . . 128 PRO HA . 18380 1 592 . 1 1 88 88 PRO HB2 H 1 2.319 0.02 . 2 . . . . 128 PRO HB2 . 18380 1 593 . 1 1 88 88 PRO HB3 H 1 1.914 0.02 . 2 . . . . 128 PRO HB3 . 18380 1 594 . 1 1 88 88 PRO C C 13 176.983 0.20 . 1 . . . . 128 PRO C . 18380 1 595 . 1 1 88 88 PRO CA C 13 63.530 0.20 . 1 . . . . 128 PRO CA . 18380 1 596 . 1 1 88 88 PRO CB C 13 31.983 0.20 . 1 . . . . 128 PRO CB . 18380 1 597 . 1 1 89 89 SER H H 1 8.492 0.02 . 1 . . . . 129 SER H . 18380 1 598 . 1 1 89 89 SER HA H 1 3.854 0.02 . 1 . . . . 129 SER HA . 18380 1 599 . 1 1 89 89 SER C C 13 174.873 0.20 . 1 . . . . 129 SER C . 18380 1 600 . 1 1 89 89 SER CA C 13 58.722 0.20 . 1 . . . . 129 SER CA . 18380 1 601 . 1 1 89 89 SER CB C 13 64.093 0.20 . 1 . . . . 129 SER CB . 18380 1 602 . 1 1 89 89 SER N N 15 116.638 0.20 . 1 . . . . 129 SER N . 18380 1 603 . 1 1 90 90 LYS H H 1 8.346 0.02 . 1 . . . . 130 LYS H . 18380 1 604 . 1 1 90 90 LYS HA H 1 4.217 0.02 . 1 . . . . 130 LYS HA . 18380 1 605 . 1 1 90 90 LYS HB2 H 1 1.656 0.02 . 2 . . . . 130 LYS HB2 . 18380 1 606 . 1 1 90 90 LYS HB3 H 1 1.656 0.02 . 2 . . . . 130 LYS HB3 . 18380 1 607 . 1 1 90 90 LYS C C 13 176.284 0.20 . 1 . . . . 130 LYS C . 18380 1 608 . 1 1 90 90 LYS CA C 13 56.819 0.20 . 1 . . . . 130 LYS CA . 18380 1 609 . 1 1 90 90 LYS CB C 13 32.793 0.20 . 1 . . . . 130 LYS CB . 18380 1 610 . 1 1 90 90 LYS N N 15 122.993 0.20 . 1 . . . . 130 LYS N . 18380 1 611 . 1 1 91 91 TYR H H 1 8.102 0.02 . 1 . . . . 131 TYR H . 18380 1 612 . 1 1 91 91 TYR HA H 1 4.541 0.02 . 1 . . . . 131 TYR HA . 18380 1 613 . 1 1 91 91 TYR HB2 H 1 2.971 0.02 . 2 . . . . 131 TYR HB2 . 18380 1 614 . 1 1 91 91 TYR HB3 H 1 2.971 0.02 . 2 . . . . 131 TYR HB3 . 18380 1 615 . 1 1 91 91 TYR C C 13 175.756 0.20 . 1 . . . . 131 TYR C . 18380 1 616 . 1 1 91 91 TYR CA C 13 58.058 0.20 . 1 . . . . 131 TYR CA . 18380 1 617 . 1 1 91 91 TYR CB C 13 38.685 0.20 . 1 . . . . 131 TYR CB . 18380 1 618 . 1 1 91 91 TYR N N 15 120.396 0.20 . 1 . . . . 131 TYR N . 18380 1 619 . 1 1 92 92 GLN H H 1 8.110 0.02 . 1 . . . . 132 GLN H . 18380 1 620 . 1 1 92 92 GLN HA H 1 4.272 0.02 . 1 . . . . 132 GLN HA . 18380 1 621 . 1 1 92 92 GLN HB2 H 1 1.993 0.02 . 2 . . . . 132 GLN HB2 . 18380 1 622 . 1 1 92 92 GLN HB3 H 1 1.993 0.02 . 2 . . . . 132 GLN HB3 . 18380 1 623 . 1 1 92 92 GLN HE21 H 1 7.541 0.02 . 2 . . . . 132 GLN HE21 . 18380 1 624 . 1 1 92 92 GLN HE22 H 1 6.864 0.02 . 2 . . . . 132 GLN HE22 . 18380 1 625 . 1 1 92 92 GLN C C 13 175.570 0.20 . 1 . . . . 132 GLN C . 18380 1 626 . 1 1 92 92 GLN CA C 13 55.908 0.20 . 1 . . . . 132 GLN CA . 18380 1 627 . 1 1 92 92 GLN CB C 13 29.604 0.20 . 1 . . . . 132 GLN CB . 18380 1 628 . 1 1 92 92 GLN N N 15 122.429 0.20 . 1 . . . . 132 GLN N . 18380 1 629 . 1 1 92 92 GLN NE2 N 15 112.486 0.20 . 1 . . . . 132 GLN NE2 . 18380 1 630 . 1 1 93 93 LYS H H 1 8.291 0.02 . 1 . . . . 133 LYS H . 18380 1 631 . 1 1 93 93 LYS HA H 1 4.208 0.02 . 1 . . . . 133 LYS HA . 18380 1 632 . 1 1 93 93 LYS HB2 H 1 1.790 0.02 . 2 . . . . 133 LYS HB2 . 18380 1 633 . 1 1 93 93 LYS HB3 H 1 1.790 0.02 . 2 . . . . 133 LYS HB3 . 18380 1 634 . 1 1 93 93 LYS C C 13 176.600 0.20 . 1 . . . . 133 LYS C . 18380 1 635 . 1 1 93 93 LYS CA C 13 56.754 0.20 . 1 . . . . 133 LYS CA . 18380 1 636 . 1 1 93 93 LYS CB C 13 33.029 0.20 . 1 . . . . 133 LYS CB . 18380 1 637 . 1 1 93 93 LYS N N 15 122.832 0.20 . 1 . . . . 133 LYS N . 18380 1 638 . 1 1 94 94 GLU H H 1 8.475 0.02 . 1 . . . . 134 GLU H . 18380 1 639 . 1 1 94 94 GLU HA H 1 4.249 0.02 . 1 . . . . 134 GLU HA . 18380 1 640 . 1 1 94 94 GLU HB2 H 1 1.951 0.02 . 2 . . . . 134 GLU HB2 . 18380 1 641 . 1 1 94 94 GLU HB3 H 1 1.951 0.02 . 2 . . . . 134 GLU HB3 . 18380 1 642 . 1 1 94 94 GLU C C 13 176.200 0.20 . 1 . . . . 134 GLU C . 18380 1 643 . 1 1 94 94 GLU CA C 13 56.718 0.20 . 1 . . . . 134 GLU CA . 18380 1 644 . 1 1 94 94 GLU CB C 13 29.979 0.20 . 1 . . . . 134 GLU CB . 18380 1 645 . 1 1 94 94 GLU N N 15 121.587 0.20 . 1 . . . . 134 GLU N . 18380 1 646 . 1 1 95 95 ASN H H 1 8.486 0.02 . 1 . . . . 135 ASN H . 18380 1 647 . 1 1 95 95 ASN HA H 1 4.702 0.02 . 1 . . . . 135 ASN HA . 18380 1 648 . 1 1 95 95 ASN HB2 H 1 2.775 0.02 . 2 . . . . 135 ASN HB2 . 18380 1 649 . 1 1 95 95 ASN HB3 H 1 2.775 0.02 . 2 . . . . 135 ASN HB3 . 18380 1 650 . 1 1 95 95 ASN HD21 H 1 7.593 0.02 . 2 . . . . 135 ASN HD21 . 18380 1 651 . 1 1 95 95 ASN HD22 H 1 6.902 0.02 . 2 . . . . 135 ASN HD22 . 18380 1 652 . 1 1 95 95 ASN C C 13 175.021 0.20 . 1 . . . . 135 ASN C . 18380 1 653 . 1 1 95 95 ASN CA C 13 53.379 0.20 . 1 . . . . 135 ASN CA . 18380 1 654 . 1 1 95 95 ASN CB C 13 38.925 0.20 . 1 . . . . 135 ASN CB . 18380 1 655 . 1 1 95 95 ASN N N 15 120.253 0.20 . 1 . . . . 135 ASN N . 18380 1 656 . 1 1 95 95 ASN ND2 N 15 113.043 0.20 . 1 . . . . 135 ASN ND2 . 18380 1 657 . 1 1 96 96 ARG H H 1 8.384 0.02 . 1 . . . . 136 ARG H . 18380 1 658 . 1 1 96 96 ARG HA H 1 4.374 0.02 . 1 . . . . 136 ARG HA . 18380 1 659 . 1 1 96 96 ARG HB2 H 1 1.871 0.02 . 2 . . . . 136 ARG HB2 . 18380 1 660 . 1 1 96 96 ARG HB3 H 1 1.871 0.02 . 2 . . . . 136 ARG HB3 . 18380 1 661 . 1 1 96 96 ARG C C 13 175.815 0.20 . 1 . . . . 136 ARG C . 18380 1 662 . 1 1 96 96 ARG CA C 13 56.203 0.20 . 1 . . . . 136 ARG CA . 18380 1 663 . 1 1 96 96 ARG CB C 13 30.631 0.20 . 1 . . . . 136 ARG CB . 18380 1 664 . 1 1 96 96 ARG N N 15 122.254 0.20 . 1 . . . . 136 ARG N . 18380 1 665 . 1 1 97 97 GLY H H 1 8.072 0.02 . 1 . . . . 137 GLY H . 18380 1 666 . 1 1 97 97 GLY CA C 13 46.210 0.20 . 1 . . . . 137 GLY CA . 18380 1 667 . 1 1 97 97 GLY N N 15 116.059 0.20 . 1 . . . . 137 GLY N . 18380 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 18380 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description 'HetNOEs computed from the ratio of H-N peak intensities for "ON" to "OFF" spectra' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 11 '2D 1H-15N hetNOE' . . . 18380 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 4 4 ALA N N 15 . 1 1 4 4 ALA H H 1 -0.7527 -0.0162 . . . 44 A . . 44 A . 18380 1 2 . 1 1 5 5 THR N N 15 . 1 1 5 5 THR H H 1 -0.3165 -0.0107 . . . 45 T . . 45 T . 18380 1 3 . 1 1 7 7 GLN N N 15 . 1 1 7 7 GLN H H 1 -0.0712 -0.0081 . . . 47 Q . . 47 Q . 18380 1 4 . 1 1 8 8 ASP N N 15 . 1 1 8 8 ASP H H 1 0.1654 0.0087 . . . 48 D . . 48 D . 18380 1 5 . 1 1 9 9 LYS N N 15 . 1 1 9 9 LYS H H 1 0.2444 0.0102 . . . 49 K . . 49 K . 18380 1 6 . 1 1 10 10 LEU N N 15 . 1 1 10 10 LEU H H 1 0.2000 0.0086 . . . 50 L . . 50 L . 18380 1 7 . 1 1 11 11 HIS N N 15 . 1 1 11 11 HIS H H 1 0.3655 0.0187 . . . 51 H . . 51 H . 18380 1 8 . 1 1 12 12 THR N N 15 . 1 1 12 12 THR H H 1 0.4944 0.0156 . . . 52 T . . 52 T . 18380 1 9 . 1 1 13 13 VAL N N 15 . 1 1 13 13 VAL H H 1 0.6924 0.0191 . . . 53 V . . 53 V . 18380 1 10 . 1 1 15 15 LEU N N 15 . 1 1 15 15 LEU H H 1 0.8319 0.0198 . . . 55 L . . 55 L . 18380 1 11 . 1 1 16 16 PHE N N 15 . 1 1 16 16 PHE H H 1 0.7571 0.0162 . . . 56 F . . 56 F . 18380 1 12 . 1 1 17 17 GLY N N 15 . 1 1 17 17 GLY H H 1 0.7337 0.0144 . . . 57 G . . 57 G . 18380 1 13 . 1 1 18 18 THR N N 15 . 1 1 18 18 THR H H 1 0.7337 0.0160 . . . 58 T . . 58 T . 18380 1 14 . 1 1 19 19 VAL N N 15 . 1 1 19 19 VAL H H 1 0.7685 0.0181 . . . 59 V . . 59 V . 18380 1 15 . 1 1 20 20 ALA N N 15 . 1 1 20 20 ALA H H 1 0.7917 0.0206 . . . 60 A . . 60 A . 18380 1 16 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.7306 0.0130 . . . 61 A . . 61 A . 18380 1 17 . 1 1 22 22 ASP N N 15 . 1 1 22 22 ASP H H 1 0.6722 0.0117 . . . 62 D . . 62 D . 18380 1 18 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 0.7641 0.0208 . . . 63 G . . 63 G . 18380 1 19 . 1 1 24 24 LEU N N 15 . 1 1 24 24 LEU H H 1 0.7003 0.0144 . . . 64 L . . 64 L . 18380 1 20 . 1 1 25 25 THR N N 15 . 1 1 25 25 THR H H 1 0.7707 0.0209 . . . 65 T . . 65 T . 18380 1 21 . 1 1 26 26 MET N N 15 . 1 1 26 26 MET H H 1 0.7490 0.0166 . . . 66 M . . 66 M . 18380 1 22 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 0.5586 0.0156 . . . 67 L . . 67 L . 18380 1 23 . 1 1 28 28 ASP N N 15 . 1 1 28 28 ASP H H 1 0.5197 0.0116 . . . 68 D . . 68 D . 18380 1 24 . 1 1 29 29 GLY N N 15 . 1 1 29 29 GLY H H 1 0.4897 0.0151 . . . 69 G . . 69 G . 18380 1 25 . 1 1 30 30 ALA N N 15 . 1 1 30 30 ALA H H 1 -0.1518 -0.0085 . . . 70 A . . 70 A . 18380 1 26 . 1 1 32 32 GLY N N 15 . 1 1 32 32 GLY H H 1 0.5467 0.0133 . . . 72 G . . 72 G . 18380 1 27 . 1 1 33 33 VAL N N 15 . 1 1 33 33 VAL H H 1 0.7862 0.0181 . . . 73 V . . 73 V . 18380 1 28 . 1 1 35 35 PHE N N 15 . 1 1 35 35 PHE H H 1 0.7889 0.0190 . . . 75 F . . 75 F . 18380 1 29 . 1 1 36 36 ARG N N 15 . 1 1 36 36 ARG H H 1 0.7528 0.0232 . . . 76 R . . 76 R . 18380 1 30 . 1 1 37 37 LEU N N 15 . 1 1 37 37 LEU H H 1 0.7944 0.0208 . . . 77 L . . 77 L . 18380 1 31 . 1 1 38 38 GLU N N 15 . 1 1 38 38 GLU H H 1 0.7781 0.0182 . . . 78 E . . 78 E . 18380 1 32 . 1 1 40 40 LYS N N 15 . 1 1 40 40 LYS H H 1 0.5642 0.0109 . . . 80 K . . 80 K . 18380 1 33 . 1 1 42 42 ASN N N 15 . 1 1 42 42 ASN H H 1 0.5530 0.0120 . . . 82 N . . 82 N . 18380 1 34 . 1 1 43 43 THR N N 15 . 1 1 43 43 THR H H 1 0.5730 0.0123 . . . 83 T . . 83 T . 18380 1 35 . 1 1 44 44 SER N N 15 . 1 1 44 44 SER H H 1 0.6178 0.0142 . . . 84 S . . 84 S . 18380 1 36 . 1 1 45 45 LYS N N 15 . 1 1 45 45 LYS H H 1 0.6206 0.0119 . . . 85 K . . 85 K . 18380 1 37 . 1 1 46 46 THR N N 15 . 1 1 46 46 THR H H 1 0.6157 0.0149 . . . 86 T . . 86 T . 18380 1 38 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.7306 0.0169 . . . 87 V . . 87 V . 18380 1 39 . 1 1 48 48 TRP N N 15 . 1 1 48 48 TRP H H 1 0.6494 0.0142 . . . 88 W . . 88 W . 18380 1 40 . 1 1 49 49 VAL N N 15 . 1 1 49 49 VAL H H 1 0.8063 0.0204 . . . 89 V . . 89 V . 18380 1 41 . 1 1 50 50 LEU N N 15 . 1 1 50 50 LEU H H 1 0.7649 0.0189 . . . 90 L . . 90 L . 18380 1 42 . 1 1 51 51 TYR N N 15 . 1 1 51 51 TYR H H 1 0.7640 0.0201 . . . 91 Y . . 91 Y . 18380 1 43 . 1 1 52 52 LYS N N 15 . 1 1 52 52 LYS H H 1 0.7827 0.0201 . . . 92 K . . 92 K . 18380 1 44 . 1 1 53 53 GLY N N 15 . 1 1 53 53 GLY H H 1 0.4981 0.0143 . . . 93 G . . 93 G . 18380 1 45 . 1 1 54 54 ALA N N 15 . 1 1 54 54 ALA H H 1 0.7643 0.0144 . . . 94 A . . 94 A . 18380 1 46 . 1 1 57 57 ASP N N 15 . 1 1 57 57 ASP H H 1 0.6947 0.0238 . . . 97 D . . 97 D . 18380 1 47 . 1 1 58 58 THR N N 15 . 1 1 58 58 THR H H 1 0.7287 0.0187 . . . 98 T . . 98 T . 18380 1 48 . 1 1 59 59 PHE N N 15 . 1 1 59 59 PHE H H 1 0.7290 0.0143 . . . 99 F . . 99 F . 18380 1 49 . 1 1 60 60 LYS N N 15 . 1 1 60 60 LYS H H 1 0.7526 0.0163 . . . 100 K . . 100 K . 18380 1 50 . 1 1 62 62 GLY N N 15 . 1 1 62 62 GLY H H 1 0.7258 0.0202 . . . 102 G . . 102 G . 18380 1 51 . 1 1 63 63 VAL N N 15 . 1 1 63 63 VAL H H 1 0.7652 0.0176 . . . 103 V . . 103 V . 18380 1 52 . 1 1 64 64 GLU N N 15 . 1 1 64 64 GLU H H 1 0.7448 0.0173 . . . 104 E . . 104 E . 18380 1 53 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.7737 0.0226 . . . 105 V . . 105 V . 18380 1 54 . 1 1 66 66 ILE N N 15 . 1 1 66 66 ILE H H 1 0.7303 0.0197 . . . 106 I . . 106 I . 18380 1 55 . 1 1 67 67 ILE N N 15 . 1 1 67 67 ILE H H 1 0.7504 0.0205 . . . 107 I . . 107 I . 18380 1 56 . 1 1 68 68 GLU N N 15 . 1 1 68 68 GLU H H 1 0.7946 0.0197 . . . 108 E . . 108 E . 18380 1 57 . 1 1 69 69 GLY N N 15 . 1 1 69 69 GLY H H 1 0.8068 0.0200 . . . 109 G . . 109 G . 18380 1 58 . 1 1 70 70 GLY N N 15 . 1 1 70 70 GLY H H 1 0.7306 0.0129 . . . 110 G . . 110 G . 18380 1 59 . 1 1 71 71 LEU N N 15 . 1 1 71 71 LEU H H 1 0.6814 0.0122 . . . 111 L . . 111 L . 18380 1 60 . 1 1 72 72 ALA N N 15 . 1 1 72 72 ALA H H 1 0.5400 0.0139 . . . 112 A . . 112 A . 18380 1 61 . 1 1 74 74 GLY N N 15 . 1 1 74 74 GLY H H 1 0.5606 0.0183 . . . 114 G . . 114 G . 18380 1 62 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.6854 0.0131 . . . 115 E . . 115 E . 18380 1 63 . 1 1 77 77 THR N N 15 . 1 1 77 77 THR H H 1 0.5698 0.0143 . . . 117 T . . 117 T . 18380 1 64 . 1 1 78 78 PHE N N 15 . 1 1 78 78 PHE H H 1 0.7392 0.0203 . . . 118 F . . 118 F . 18380 1 65 . 1 1 79 79 LYS N N 15 . 1 1 79 79 LYS H H 1 0.7707 0.0169 . . . 119 K . . 119 K . 18380 1 66 . 1 1 80 80 ALA N N 15 . 1 1 80 80 ALA H H 1 0.8106 0.0198 . . . 120 A . . 120 A . 18380 1 67 . 1 1 81 81 ARG N N 15 . 1 1 81 81 ARG H H 1 0.7405 0.0217 . . . 121 R . . 121 R . 18380 1 68 . 1 1 82 82 THR N N 15 . 1 1 82 82 THR H H 1 0.7501 0.0158 . . . 122 T . . 122 T . 18380 1 69 . 1 1 83 83 LEU N N 15 . 1 1 83 83 LEU H H 1 0.8164 0.0183 . . . 123 L . . 123 L . 18380 1 70 . 1 1 84 84 MET N N 15 . 1 1 84 84 MET H H 1 0.7294 0.0182 . . . 124 M . . 124 M . 18380 1 71 . 1 1 85 85 THR N N 15 . 1 1 85 85 THR H H 1 0.7467 0.0143 . . . 125 T . . 125 T . 18380 1 72 . 1 1 86 86 LYS N N 15 . 1 1 86 86 LYS H H 1 0.5645 0.0133 . . . 126 K . . 126 K . 18380 1 73 . 1 1 87 87 CYS N N 15 . 1 1 87 87 CYS H H 1 0.4398 0.0199 . . . 127 C . . 127 C . 18380 1 74 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.3078 0.0153 . . . 129 S . . 129 S . 18380 1 75 . 1 1 90 90 LYS N N 15 . 1 1 90 90 LYS H H 1 0.0917 0.0125 . . . 130 K . . 130 K . 18380 1 76 . 1 1 91 91 TYR N N 15 . 1 1 91 91 TYR H H 1 0.1425 0.0091 . . . 131 Y . . 131 Y . 18380 1 77 . 1 1 92 92 GLN N N 15 . 1 1 92 92 GLN H H 1 0.0088 0.0099 . . . 132 Q . . 132 Q . 18380 1 78 . 1 1 93 93 LYS N N 15 . 1 1 93 93 LYS H H 1 -0.0975 -0.0082 . . . 133 K . . 133 K . 18380 1 79 . 1 1 94 94 GLU N N 15 . 1 1 94 94 GLU H H 1 -0.2081 -0.0077 . . . 134 E . . 134 E . 18380 1 80 . 1 1 95 95 ASN N N 15 . 1 1 95 95 ASN H H 1 -0.3203 -0.0084 . . . 135 N . . 135 N . 18380 1 81 . 1 1 96 96 ARG N N 15 . 1 1 96 96 ARG H H 1 -1.1161 -0.0157 . . . 136 R . . 136 R . 18380 1 82 . 1 1 97 97 GLY N N 15 . 1 1 97 97 GLY H H 1 -2.0934 -0.0184 . . . 137 G . . 137 G . 18380 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 18380 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 12 '2D 1H-15N T1 series' . . . 18380 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 ALA N N 15 1.0375 0.0234 . . 44 A . 18380 1 2 . 1 1 5 5 THR N N 15 1.1796 0.0206 . . 45 T . 18380 1 3 . 1 1 7 7 GLN N N 15 1.4314 0.0148 . . 47 Q . 18380 1 4 . 1 1 8 8 ASP N N 15 1.4721 0.0143 . . 48 D . 18380 1 5 . 1 1 9 9 LYS N N 15 1.4801 0.0175 . . 49 K . 18380 1 6 . 1 1 10 10 LEU N N 15 1.5533 0.0124 . . 50 L . 18380 1 7 . 1 1 11 11 HIS N N 15 1.3417 0.0353 . . 51 H . 18380 1 8 . 1 1 12 12 THR N N 15 1.3420 0.0255 . . 52 T . 18380 1 9 . 1 1 13 13 VAL N N 15 1.5412 0.0263 . . 53 V . 18380 1 10 . 1 1 15 15 LEU N N 15 1.5225 0.0258 . . 55 L . 18380 1 11 . 1 1 16 16 PHE N N 15 1.4750 0.0255 . . 56 F . 18380 1 12 . 1 1 17 17 GLY N N 15 1.6021 0.0178 . . 57 G . 18380 1 13 . 1 1 18 18 THR N N 15 1.5219 0.0226 . . 58 T . 18380 1 14 . 1 1 19 19 VAL N N 15 1.5157 0.0256 . . 59 V . 18380 1 15 . 1 1 20 20 ALA N N 15 1.4546 0.0211 . . 60 A . 18380 1 16 . 1 1 21 21 ALA N N 15 1.4925 0.0213 . . 61 A . 18380 1 17 . 1 1 22 22 ASP N N 15 1.4108 0.0151 . . 62 D . 18380 1 18 . 1 1 23 23 GLY N N 15 1.3113 0.0291 . . 63 G . 18380 1 19 . 1 1 24 24 LEU N N 15 1.3286 0.0230 . . 64 L . 18380 1 20 . 1 1 25 25 THR N N 15 1.4259 0.0300 . . 65 T . 18380 1 21 . 1 1 26 26 MET N N 15 1.3833 0.0236 . . 66 M . 18380 1 22 . 1 1 27 27 LEU N N 15 1.5070 0.0244 . . 67 L . 18380 1 23 . 1 1 28 28 ASP N N 15 1.3163 0.0203 . . 68 D . 18380 1 24 . 1 1 29 29 GLY N N 15 1.2016 0.0300 . . 69 G . 18380 1 25 . 1 1 30 30 ALA N N 15 1.0234 0.0138 . . 70 A . 18380 1 26 . 1 1 32 32 GLY N N 15 1.3875 0.0166 . . 72 G . 18380 1 27 . 1 1 33 33 VAL N N 15 1.5786 0.0308 . . 73 V . 18380 1 28 . 1 1 35 35 PHE N N 15 1.5179 0.0316 . . 75 F . 18380 1 29 . 1 1 36 36 ARG N N 15 1.3897 0.0369 . . 76 R . 18380 1 30 . 1 1 37 37 LEU N N 15 1.4272 0.0313 . . 77 L . 18380 1 31 . 1 1 38 38 GLU N N 15 1.5247 0.0297 . . 78 E . 18380 1 32 . 1 1 40 40 LYS N N 15 1.5909 0.0188 . . 80 K . 18380 1 33 . 1 1 42 42 ASN N N 15 1.4323 0.0158 . . 82 N . 18380 1 34 . 1 1 43 43 THR N N 15 1.4511 0.0264 . . 83 T . 18380 1 35 . 1 1 44 44 SER N N 15 1.4378 0.0248 . . 84 S . 18380 1 36 . 1 1 45 45 LYS N N 15 1.4708 0.0186 . . 85 K . 18380 1 37 . 1 1 46 46 THR N N 15 1.4514 0.0244 . . 86 T . 18380 1 38 . 1 1 47 47 VAL N N 15 1.4973 0.0251 . . 87 V . 18380 1 39 . 1 1 48 48 TRP N N 15 1.4068 0.0243 . . 88 W . 18380 1 40 . 1 1 49 49 VAL N N 15 1.4096 0.0337 . . 89 V . 18380 1 41 . 1 1 50 50 LEU N N 15 1.4916 0.0262 . . 90 L . 18380 1 42 . 1 1 51 51 TYR N N 15 1.5147 0.0332 . . 91 Y . 18380 1 43 . 1 1 52 52 LYS N N 15 1.4452 0.0276 . . 92 K . 18380 1 44 . 1 1 53 53 GLY N N 15 1.2629 0.0184 . . 93 G . 18380 1 45 . 1 1 54 54 ALA N N 15 1.3674 0.0204 . . 94 A . 18380 1 46 . 1 1 57 57 ASP N N 15 1.2707 0.0458 . . 97 D . 18380 1 47 . 1 1 58 58 THR N N 15 1.3523 0.0280 . . 98 T . 18380 1 48 . 1 1 59 59 PHE N N 15 1.6124 0.0220 . . 99 F . 18380 1 49 . 1 1 60 60 LYS N N 15 1.5445 0.0255 . . 100 K . 18380 1 50 . 1 1 62 62 GLY N N 15 1.4009 0.0358 . . 102 G . 18380 1 51 . 1 1 63 63 VAL N N 15 1.6053 0.0193 . . 103 V . 18380 1 52 . 1 1 64 64 GLU N N 15 1.4820 0.0276 . . 104 E . 18380 1 53 . 1 1 65 65 VAL N N 15 1.6324 0.0303 . . 105 V . 18380 1 54 . 1 1 66 66 ILE N N 15 1.5828 0.0326 . . 106 I . 18380 1 55 . 1 1 67 67 ILE N N 15 1.5586 0.0289 . . 107 I . 18380 1 56 . 1 1 68 68 GLU N N 15 1.5435 0.0297 . . 108 E . 18380 1 57 . 1 1 69 69 GLY N N 15 1.5304 0.0242 . . 109 G . 18380 1 58 . 1 1 70 70 GLY N N 15 1.5698 0.0179 . . 110 G . 18380 1 59 . 1 1 71 71 LEU N N 15 1.4907 0.0216 . . 111 L . 18380 1 60 . 1 1 72 72 ALA N N 15 1.5720 0.0181 . . 112 A . 18380 1 61 . 1 1 74 74 GLY N N 15 1.2439 0.0375 . . 114 G . 18380 1 62 . 1 1 75 75 GLU N N 15 1.3977 0.0162 . . 115 E . 18380 1 63 . 1 1 77 77 THR N N 15 1.1998 0.0160 . . 117 T . 18380 1 64 . 1 1 78 78 PHE N N 15 1.4652 0.0312 . . 118 F . 18380 1 65 . 1 1 79 79 LYS N N 15 1.4396 0.0246 . . 119 K . 18380 1 66 . 1 1 80 80 ALA N N 15 1.4855 0.0258 . . 120 A . 18380 1 67 . 1 1 81 81 ARG N N 15 1.5694 0.0386 . . 121 R . 18380 1 68 . 1 1 82 82 THR N N 15 1.5084 0.0222 . . 122 T . 18380 1 69 . 1 1 83 83 LEU N N 15 1.5267 0.0259 . . 123 L . 18380 1 70 . 1 1 84 84 MET N N 15 1.5382 0.0275 . . 124 M . 18380 1 71 . 1 1 85 85 THR N N 15 1.4164 0.0209 . . 125 T . 18380 1 72 . 1 1 86 86 LYS N N 15 1.4694 0.0249 . . 126 K . 18380 1 73 . 1 1 87 87 CYS N N 15 1.4044 0.0472 . . 127 C . 18380 1 74 . 1 1 89 89 SER N N 15 1.3907 0.0320 . . 129 S . 18380 1 75 . 1 1 90 90 LYS N N 15 1.3281 0.0299 . . 130 K . 18380 1 76 . 1 1 91 91 TYR N N 15 1.5170 0.0140 . . 131 Y . 18380 1 77 . 1 1 92 92 GLN N N 15 1.4880 0.0170 . . 132 Q . 18380 1 78 . 1 1 93 93 LYS N N 15 1.3569 0.0154 . . 133 K . 18380 1 79 . 1 1 94 94 GLU N N 15 1.4005 0.0126 . . 134 E . 18380 1 80 . 1 1 95 95 ASN N N 15 1.2237 0.0179 . . 135 N . 18380 1 81 . 1 1 96 96 ARG N N 15 0.9750 0.0235 . . 136 R . 18380 1 82 . 1 1 97 97 GLY N N 15 0.7515 0.0121 . . 137 G . 18380 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 18380 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 13 '2D 1H-15N T2 series' . . . 18380 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 ALA N N 15 2.7027 0.0109 . . . . 44 A . 18380 1 2 . 1 1 5 5 THR N N 15 3.2934 0.0082 . . . . 45 T . 18380 1 3 . 1 1 7 7 GLN N N 15 3.7036 0.0073 . . . . 47 Q . 18380 1 4 . 1 1 8 8 ASP N N 15 4.1683 0.0090 . . . . 48 D . 18380 1 5 . 1 1 9 9 LYS N N 15 4.5845 0.0099 . . . . 49 K . 18380 1 6 . 1 1 10 10 LEU N N 15 4.9687 0.0092 . . . . 50 L . 18380 1 7 . 1 1 11 11 HIS N N 15 6.1187 0.0342 . . . . 51 H . 18380 1 8 . 1 1 12 12 THR N N 15 7.2349 0.0262 . . . . 52 T . 18380 1 9 . 1 1 13 13 VAL N N 15 9.0818 0.0373 . . . . 53 V . 18380 1 10 . 1 1 15 15 LEU N N 15 9.1282 0.0391 . . . . 55 L . 18380 1 11 . 1 1 16 16 PHE N N 15 10.1233 0.0329 . . . . 56 F . 18380 1 12 . 1 1 17 17 GLY N N 15 9.2877 0.0292 . . . . 57 G . 18380 1 13 . 1 1 18 18 THR N N 15 9.5626 0.0356 . . . . 58 T . 18380 1 14 . 1 1 19 19 VAL N N 15 10.3619 0.0451 . . . . 59 V . 18380 1 15 . 1 1 20 20 ALA N N 15 13.2477 0.0646 . . . . 60 A . 18380 1 16 . 1 1 21 21 ALA N N 15 9.0995 0.0267 . . . . 61 A . 18380 1 17 . 1 1 22 22 ASP N N 15 8.3197 0.0179 . . . . 62 D . 18380 1 18 . 1 1 23 23 GLY N N 15 9.0556 0.0417 . . . . 63 G . 18380 1 19 . 1 1 24 24 LEU N N 15 9.6700 0.0327 . . . . 64 L . 18380 1 20 . 1 1 25 25 THR N N 15 9.8578 0.0503 . . . . 65 T . 18380 1 21 . 1 1 26 26 MET N N 15 8.7188 0.0297 . . . . 66 M . 18380 1 22 . 1 1 27 27 LEU N N 15 8.2801 0.0292 . . . . 67 L . 18380 1 23 . 1 1 28 28 ASP N N 15 7.4510 0.0197 . . . . 68 D . 18380 1 24 . 1 1 29 29 GLY N N 15 5.8623 0.0234 . . . . 69 G . 18380 1 25 . 1 1 30 30 ALA N N 15 4.4118 0.0081 . . . . 70 A . 18380 1 26 . 1 1 32 32 GLY N N 15 8.1362 0.0222 . . . . 72 G . 18380 1 27 . 1 1 33 33 VAL N N 15 10.9791 0.0468 . . . . 73 V . 18380 1 28 . 1 1 35 35 PHE N N 15 11.4291 0.0599 . . . . 75 F . 18380 1 29 . 1 1 36 36 ARG N N 15 10.7951 0.0739 . . . . 76 R . 18380 1 30 . 1 1 37 37 LEU N N 15 11.8037 0.0657 . . . . 77 L . 18380 1 31 . 1 1 38 38 GLU N N 15 10.2143 0.0469 . . . . 78 E . 18380 1 32 . 1 1 40 40 LYS N N 15 7.8177 0.0204 . . . . 80 K . 18380 1 33 . 1 1 42 42 ASN N N 15 8.2863 0.0219 . . . . 82 N . 18380 1 34 . 1 1 43 43 THR N N 15 7.9032 0.0250 . . . . 83 T . 18380 1 35 . 1 1 44 44 SER N N 15 8.5193 0.0321 . . . . 84 S . 18380 1 36 . 1 1 45 45 LYS N N 15 8.1875 0.0206 . . . . 85 K . 18380 1 37 . 1 1 46 46 THR N N 15 8.7085 0.0293 . . . . 86 T . 18380 1 38 . 1 1 47 47 VAL N N 15 10.5624 0.0383 . . . . 87 V . 18380 1 39 . 1 1 48 48 TRP N N 15 9.4793 0.0331 . . . . 88 W . 18380 1 40 . 1 1 49 49 VAL N N 15 10.9051 0.0516 . . . . 89 V . 18380 1 41 . 1 1 50 50 LEU N N 15 10.1210 0.0434 . . . . 90 L . 18380 1 42 . 1 1 51 51 TYR N N 15 11.5412 0.0601 . . . . 91 Y . 18380 1 43 . 1 1 52 52 LYS N N 15 9.0926 0.0410 . . . . 92 K . 18380 1 44 . 1 1 53 53 GLY N N 15 6.8332 0.0178 . . . . 93 G . 18380 1 45 . 1 1 54 54 ALA N N 15 9.2838 0.0278 . . . . 94 A . 18380 1 46 . 1 1 57 57 ASP N N 15 9.0426 0.0671 . . . . 97 D . 18380 1 47 . 1 1 58 58 THR N N 15 10.5300 0.0490 . . . . 98 T . 18380 1 48 . 1 1 59 59 PHE N N 15 9.7914 0.0344 . . . . 99 F . 18380 1 49 . 1 1 60 60 LYS N N 15 9.0735 0.0309 . . . . 100 K . 18380 1 50 . 1 1 62 62 GLY N N 15 10.6262 0.0614 . . . . 102 G . 18380 1 51 . 1 1 63 63 VAL N N 15 11.6715 0.0358 . . . . 103 V . 18380 1 52 . 1 1 64 64 GLU N N 15 10.4921 0.0453 . . . . 104 E . 18380 1 53 . 1 1 65 65 VAL N N 15 9.8537 0.0495 . . . . 105 V . 18380 1 54 . 1 1 66 66 ILE N N 15 9.8709 0.0477 . . . . 106 I . 18380 1 55 . 1 1 67 67 ILE N N 15 10.2042 0.0465 . . . . 107 I . 18380 1 56 . 1 1 68 68 GLU N N 15 10.1844 0.0464 . . . . 108 E . 18380 1 57 . 1 1 69 69 GLY N N 15 9.6420 0.0479 . . . . 109 G . 18380 1 58 . 1 1 70 70 GLY N N 15 9.4459 0.0280 . . . . 110 G . 18380 1 59 . 1 1 71 71 LEU N N 15 8.6833 0.0252 . . . . 111 L . 18380 1 60 . 1 1 72 72 ALA N N 15 9.5337 0.0267 . . . . 112 A . 18380 1 61 . 1 1 74 74 GLY N N 15 7.0500 0.0346 . . . . 114 G . 18380 1 62 . 1 1 75 75 GLU N N 15 10.3167 0.0262 . . . . 115 E . 18380 1 63 . 1 1 77 77 THR N N 15 8.4920 0.0232 . . . . 117 T . 18380 1 64 . 1 1 78 78 PHE N N 15 11.3647 0.0547 . . . . 118 F . 18380 1 65 . 1 1 79 79 LYS N N 15 11.4487 0.0415 . . . . 119 K . 18380 1 66 . 1 1 80 80 ALA N N 15 11.0923 0.0461 . . . . 120 A . 18380 1 67 . 1 1 81 81 ARG N N 15 9.2199 0.0513 . . . . 121 R . 18380 1 68 . 1 1 82 82 THR N N 15 8.8147 0.0348 . . . . 122 T . 18380 1 69 . 1 1 83 83 LEU N N 15 9.4715 0.0363 . . . . 123 L . 18380 1 70 . 1 1 84 84 MET N N 15 9.5544 0.0397 . . . . 124 M . 18380 1 71 . 1 1 85 85 THR N N 15 8.8841 0.0271 . . . . 125 T . 18380 1 72 . 1 1 86 86 LYS N N 15 8.9284 0.0327 . . . . 126 K . 18380 1 73 . 1 1 87 87 CYS N N 15 6.4114 0.0472 . . . . 127 C . 18380 1 74 . 1 1 89 89 SER N N 15 4.8123 0.0230 . . . . 129 S . 18380 1 75 . 1 1 90 90 LYS N N 15 4.2609 0.0200 . . . . 130 K . 18380 1 76 . 1 1 91 91 TYR N N 15 4.1431 0.0091 . . . . 131 Y . 18380 1 77 . 1 1 92 92 GLN N N 15 3.5084 0.0097 . . . . 132 Q . 18380 1 78 . 1 1 93 93 LYS N N 15 3.3040 0.0077 . . . . 133 K . 18380 1 79 . 1 1 94 94 GLU N N 15 2.9100 0.0061 . . . . 134 E . 18380 1 80 . 1 1 95 95 ASN N N 15 3.4998 0.0082 . . . . 135 N . 18380 1 81 . 1 1 96 96 ARG N N 15 2.2011 0.0081 . . . . 136 R . 18380 1 82 . 1 1 97 97 GLY N N 15 1.7022 0.0024 . . . . 137 G . 18380 1 stop_ save_