data_18360 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18360 _Entry.Title ; The chemical shifts and T1, T2, and 1H-15N NOE data for apo-IscU(E111A) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-28 _Entry.Accession_date 2012-03-28 _Entry.Last_release_date 2012-03-29 _Entry.Original_release_date 2012-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 'Jin Hae' Kim . . . . 18360 2 Marco Tonelli . . . . 18360 3 John Markley . L. . . 18360 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18360 heteronucl_NOEs 1 18360 heteronucl_T1_relaxation 1 18360 heteronucl_T2_relaxation 1 18360 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 18360 '15N chemical shifts' 80 18360 '1H chemical shifts' 80 18360 'T1 relaxation values' 75 18360 'T2 relaxation values' 75 18360 'heteronuclear NOE values' 76 18360 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 . . 2019-10-30 2012-03-28 update BMRB 'complete entry, etc.' 18360 1 . . 2012-09-14 2012-03-28 original author 'original release' 18360 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18359 IscU(D39V) 18360 BMRB 18361 IscU(N90A) 18360 BMRB 18362 IscU(S107A) 18360 PDB 2KQK 'NMR solution structure of apo-IscU(D39A)' 18360 PDB 2L4X 'NMR solution structure of apo-IscU(WT)' 18360 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18360 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22734684 _Citation.Full_citation . _Citation.Title ; Three-Dimensional Structure and Determinants of Stability of the Iron-Sulfur Cluster Scaffold Protein IscU from Escherichia coli. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 28 _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 5557 _Citation.Page_last 5563 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Jin Hae' Kim . . . . 18360 1 2 Marco Tonelli . . . . 18360 1 3 Taewook Kim . . . . 18360 1 4 John Markley . L. . . 18360 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18360 _Assembly.ID 1 _Assembly.Name IscU(E111A) _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 IscU(E111A) 1 $IscU(E111A) A . yes native yes yes . . . 18360 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IscU(E111A) _Entity.Sf_category entity _Entity.Sf_framecode IscU(E111A) _Entity.Entry_ID 18360 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IscU(E111A) _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 ; MAYSEKVIDHYENPRNVGSF DNNDENVGSGMVGAPACGDV MKLQIKVNDEGIIEDARFKT YGCGSAIASSSLVTEWVKGK SLDEAQAIKNTDIAEELELP PVKIHCSILAADAIKAAIAD YKSKREAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 128 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation Glu111Ala _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 . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 18360 1 2 2 ALA . 18360 1 3 3 TYR . 18360 1 4 4 SER . 18360 1 5 5 GLU . 18360 1 6 6 LYS . 18360 1 7 7 VAL . 18360 1 8 8 ILE . 18360 1 9 9 ASP . 18360 1 10 10 HIS . 18360 1 11 11 TYR . 18360 1 12 12 GLU . 18360 1 13 13 ASN . 18360 1 14 14 PRO . 18360 1 15 15 ARG . 18360 1 16 16 ASN . 18360 1 17 17 VAL . 18360 1 18 18 GLY . 18360 1 19 19 SER . 18360 1 20 20 PHE . 18360 1 21 21 ASP . 18360 1 22 22 ASN . 18360 1 23 23 ASN . 18360 1 24 24 ASP . 18360 1 25 25 GLU . 18360 1 26 26 ASN . 18360 1 27 27 VAL . 18360 1 28 28 GLY . 18360 1 29 29 SER . 18360 1 30 30 GLY . 18360 1 31 31 MET . 18360 1 32 32 VAL . 18360 1 33 33 GLY . 18360 1 34 34 ALA . 18360 1 35 35 PRO . 18360 1 36 36 ALA . 18360 1 37 37 CYS . 18360 1 38 38 GLY . 18360 1 39 39 ASP . 18360 1 40 40 VAL . 18360 1 41 41 MET . 18360 1 42 42 LYS . 18360 1 43 43 LEU . 18360 1 44 44 GLN . 18360 1 45 45 ILE . 18360 1 46 46 LYS . 18360 1 47 47 VAL . 18360 1 48 48 ASN . 18360 1 49 49 ASP . 18360 1 50 50 GLU . 18360 1 51 51 GLY . 18360 1 52 52 ILE . 18360 1 53 53 ILE . 18360 1 54 54 GLU . 18360 1 55 55 ASP . 18360 1 56 56 ALA . 18360 1 57 57 ARG . 18360 1 58 58 PHE . 18360 1 59 59 LYS . 18360 1 60 60 THR . 18360 1 61 61 TYR . 18360 1 62 62 GLY . 18360 1 63 63 CYS . 18360 1 64 64 GLY . 18360 1 65 65 SER . 18360 1 66 66 ALA . 18360 1 67 67 ILE . 18360 1 68 68 ALA . 18360 1 69 69 SER . 18360 1 70 70 SER . 18360 1 71 71 SER . 18360 1 72 72 LEU . 18360 1 73 73 VAL . 18360 1 74 74 THR . 18360 1 75 75 GLU . 18360 1 76 76 TRP . 18360 1 77 77 VAL . 18360 1 78 78 LYS . 18360 1 79 79 GLY . 18360 1 80 80 LYS . 18360 1 81 81 SER . 18360 1 82 82 LEU . 18360 1 83 83 ASP . 18360 1 84 84 GLU . 18360 1 85 85 ALA . 18360 1 86 86 GLN . 18360 1 87 87 ALA . 18360 1 88 88 ILE . 18360 1 89 89 LYS . 18360 1 90 90 ASN . 18360 1 91 91 THR . 18360 1 92 92 ASP . 18360 1 93 93 ILE . 18360 1 94 94 ALA . 18360 1 95 95 GLU . 18360 1 96 96 GLU . 18360 1 97 97 LEU . 18360 1 98 98 GLU . 18360 1 99 99 LEU . 18360 1 100 100 PRO . 18360 1 101 101 PRO . 18360 1 102 102 VAL . 18360 1 103 103 LYS . 18360 1 104 104 ILE . 18360 1 105 105 HIS . 18360 1 106 106 CYS . 18360 1 107 107 SER . 18360 1 108 108 ILE . 18360 1 109 109 LEU . 18360 1 110 110 ALA . 18360 1 111 111 ALA . 18360 1 112 112 ASP . 18360 1 113 113 ALA . 18360 1 114 114 ILE . 18360 1 115 115 LYS . 18360 1 116 116 ALA . 18360 1 117 117 ALA . 18360 1 118 118 ILE . 18360 1 119 119 ALA . 18360 1 120 120 ASP . 18360 1 121 121 TYR . 18360 1 122 122 LYS . 18360 1 123 123 SER . 18360 1 124 124 LYS . 18360 1 125 125 ARG . 18360 1 126 126 GLU . 18360 1 127 127 ALA . 18360 1 128 128 LYS . 18360 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 18360 1 . ALA 2 2 18360 1 . TYR 3 3 18360 1 . SER 4 4 18360 1 . GLU 5 5 18360 1 . LYS 6 6 18360 1 . VAL 7 7 18360 1 . ILE 8 8 18360 1 . ASP 9 9 18360 1 . HIS 10 10 18360 1 . TYR 11 11 18360 1 . GLU 12 12 18360 1 . ASN 13 13 18360 1 . PRO 14 14 18360 1 . ARG 15 15 18360 1 . ASN 16 16 18360 1 . VAL 17 17 18360 1 . GLY 18 18 18360 1 . SER 19 19 18360 1 . PHE 20 20 18360 1 . ASP 21 21 18360 1 . ASN 22 22 18360 1 . ASN 23 23 18360 1 . ASP 24 24 18360 1 . GLU 25 25 18360 1 . ASN 26 26 18360 1 . VAL 27 27 18360 1 . GLY 28 28 18360 1 . SER 29 29 18360 1 . GLY 30 30 18360 1 . MET 31 31 18360 1 . VAL 32 32 18360 1 . GLY 33 33 18360 1 . ALA 34 34 18360 1 . PRO 35 35 18360 1 . ALA 36 36 18360 1 . CYS 37 37 18360 1 . GLY 38 38 18360 1 . ASP 39 39 18360 1 . VAL 40 40 18360 1 . MET 41 41 18360 1 . LYS 42 42 18360 1 . LEU 43 43 18360 1 . GLN 44 44 18360 1 . ILE 45 45 18360 1 . LYS 46 46 18360 1 . VAL 47 47 18360 1 . ASN 48 48 18360 1 . ASP 49 49 18360 1 . GLU 50 50 18360 1 . GLY 51 51 18360 1 . ILE 52 52 18360 1 . ILE 53 53 18360 1 . GLU 54 54 18360 1 . ASP 55 55 18360 1 . ALA 56 56 18360 1 . ARG 57 57 18360 1 . PHE 58 58 18360 1 . LYS 59 59 18360 1 . THR 60 60 18360 1 . TYR 61 61 18360 1 . GLY 62 62 18360 1 . CYS 63 63 18360 1 . GLY 64 64 18360 1 . SER 65 65 18360 1 . ALA 66 66 18360 1 . ILE 67 67 18360 1 . ALA 68 68 18360 1 . SER 69 69 18360 1 . SER 70 70 18360 1 . SER 71 71 18360 1 . LEU 72 72 18360 1 . VAL 73 73 18360 1 . THR 74 74 18360 1 . GLU 75 75 18360 1 . TRP 76 76 18360 1 . VAL 77 77 18360 1 . LYS 78 78 18360 1 . GLY 79 79 18360 1 . LYS 80 80 18360 1 . SER 81 81 18360 1 . LEU 82 82 18360 1 . ASP 83 83 18360 1 . GLU 84 84 18360 1 . ALA 85 85 18360 1 . GLN 86 86 18360 1 . ALA 87 87 18360 1 . ILE 88 88 18360 1 . LYS 89 89 18360 1 . ASN 90 90 18360 1 . THR 91 91 18360 1 . ASP 92 92 18360 1 . ILE 93 93 18360 1 . ALA 94 94 18360 1 . GLU 95 95 18360 1 . GLU 96 96 18360 1 . LEU 97 97 18360 1 . GLU 98 98 18360 1 . LEU 99 99 18360 1 . PRO 100 100 18360 1 . PRO 101 101 18360 1 . VAL 102 102 18360 1 . LYS 103 103 18360 1 . ILE 104 104 18360 1 . HIS 105 105 18360 1 . CYS 106 106 18360 1 . SER 107 107 18360 1 . ILE 108 108 18360 1 . LEU 109 109 18360 1 . ALA 110 110 18360 1 . ALA 111 111 18360 1 . ASP 112 112 18360 1 . ALA 113 113 18360 1 . ILE 114 114 18360 1 . LYS 115 115 18360 1 . ALA 116 116 18360 1 . ALA 117 117 18360 1 . ILE 118 118 18360 1 . ALA 119 119 18360 1 . ASP 120 120 18360 1 . TYR 121 121 18360 1 . LYS 122 122 18360 1 . SER 123 123 18360 1 . LYS 124 124 18360 1 . ARG 125 125 18360 1 . GLU 126 126 18360 1 . ALA 127 127 18360 1 . LYS 128 128 18360 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 18360 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IscU(E111A) . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli K-12 . . . . . . . . . . iscu . 18360 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 18360 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IscU(E111A) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pTrc99a . . . 18360 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18360 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 IscU(E111A) '[U-13C; U-15N]' . . 1 $IscU(E111A) . . . 1.5 2 mM . . . . 18360 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18360 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 18360 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 18360 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18360 1 6 DSS 'natural abundance' . . . . . . 0.7 . . mM . . . . 18360 1 7 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 18360 1 8 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 18360 1 9 H2O '[U-99% 2H]' . . . . . . 93 . . % . . . . 18360 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 18360 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.15 . M 18360 1 pH 8 . pH 18360 1 pressure 1 . atm 18360 1 temperature 298 . K 18360 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18360 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18360 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 18360 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 18360 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18360 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 18360 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18360 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18360 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 18360 3 . 'data analysis' 18360 3 . 'peak picking' 18360 3 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 18360 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _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 18360 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Varian VNMRS . 600 . . . 18360 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 18360 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18360 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18360 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18360 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18360 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18360 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18360 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18360 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18360 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 18360 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18360 1 2 '3D CBCA(CO)NH' . . . 18360 1 3 '3D HNCO' . . . 18360 1 4 '3D HNCACB' . . . 18360 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.Ambiguity_set_ID _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 17 17 VAL C C 13 177.798 0.20 . 1 . . . . . 17 VAL CO . 18360 1 2 . 1 1 17 17 VAL CA C 13 62.579 0.20 . 1 . . . . . 17 VAL CA . 18360 1 3 . 1 1 17 17 VAL CB C 13 31.583 0.20 . 1 . . . . . 17 VAL CB . 18360 1 4 . 1 1 18 18 GLY H H 1 8.565 0.02 . 1 . . . . . 18 GLY H . 18360 1 5 . 1 1 18 18 GLY C C 13 170.314 0.20 . 1 . . . . . 18 GLY CO . 18360 1 6 . 1 1 18 18 GLY CA C 13 44.581 0.20 . 1 . . . . . 18 GLY CA . 18360 1 7 . 1 1 18 18 GLY N N 15 115.108 0.20 . 1 . . . . . 18 GLY N . 18360 1 8 . 1 1 19 19 SER H H 1 8.033 0.02 . 1 . . . . . 19 SER H . 18360 1 9 . 1 1 19 19 SER C C 13 173.041 0.20 . 1 . . . . . 19 SER CO . 18360 1 10 . 1 1 19 19 SER CA C 13 56.960 0.20 . 1 . . . . . 19 SER CA . 18360 1 11 . 1 1 19 19 SER CB C 13 65.965 0.20 . 1 . . . . . 19 SER CB . 18360 1 12 . 1 1 19 19 SER N N 15 112.133 0.20 . 1 . . . . . 19 SER N . 18360 1 13 . 1 1 20 20 PHE H H 1 8.862 0.02 . 1 . . . . . 20 PHE H . 18360 1 14 . 1 1 20 20 PHE CA C 13 55.471 0.20 . 1 . . . . . 20 PHE CA . 18360 1 15 . 1 1 20 20 PHE CB C 13 41.968 0.20 . 1 . . . . . 20 PHE CB . 18360 1 16 . 1 1 20 20 PHE N N 15 120.567 0.20 . 1 . . . . . 20 PHE N . 18360 1 17 . 1 1 23 23 ASN C C 13 175.362 0.20 . 1 . . . . . 23 ASN CO . 18360 1 18 . 1 1 23 23 ASN CA C 13 53.347 0.20 . 1 . . . . . 23 ASN CA . 18360 1 19 . 1 1 23 23 ASN CB C 13 38.317 0.20 . 1 . . . . . 23 ASN CB . 18360 1 20 . 1 1 24 24 ASP H H 1 7.523 0.02 . 1 . . . . . 24 ASP H . 18360 1 21 . 1 1 24 24 ASP C C 13 177.700 0.20 . 1 . . . . . 24 ASP CO . 18360 1 22 . 1 1 24 24 ASP CA C 13 54.731 0.20 . 1 . . . . . 24 ASP CA . 18360 1 23 . 1 1 24 24 ASP CB C 13 41.510 0.20 . 1 . . . . . 24 ASP CB . 18360 1 24 . 1 1 24 24 ASP N N 15 122.359 0.20 . 1 . . . . . 24 ASP N . 18360 1 25 . 1 1 25 25 GLU H H 1 9.039 0.02 . 1 . . . . . 25 GLU H . 18360 1 26 . 1 1 25 25 GLU C C 13 175.839 0.20 . 1 . . . . . 25 GLU CO . 18360 1 27 . 1 1 25 25 GLU CA C 13 58.321 0.20 . 1 . . . . . 25 GLU CA . 18360 1 28 . 1 1 25 25 GLU CB C 13 29.497 0.20 . 1 . . . . . 25 GLU CB . 18360 1 29 . 1 1 25 25 GLU N N 15 125.184 0.20 . 1 . . . . . 25 GLU N . 18360 1 30 . 1 1 26 26 ASN H H 1 8.763 0.02 . 1 . . . . . 26 ASN H . 18360 1 31 . 1 1 26 26 ASN C C 13 173.005 0.20 . 1 . . . . . 26 ASN CO . 18360 1 32 . 1 1 26 26 ASN CA C 13 53.090 0.20 . 1 . . . . . 26 ASN CA . 18360 1 33 . 1 1 26 26 ASN CB C 13 38.267 0.20 . 1 . . . . . 26 ASN CB . 18360 1 34 . 1 1 26 26 ASN N N 15 116.022 0.20 . 1 . . . . . 26 ASN N . 18360 1 35 . 1 1 27 27 VAL H H 1 7.369 0.02 . 1 . . . . . 27 VAL H . 18360 1 36 . 1 1 27 27 VAL C C 13 176.953 0.20 . 1 . . . . . 27 VAL CO . 18360 1 37 . 1 1 27 27 VAL CA C 13 60.032 0.20 . 1 . . . . . 27 VAL CA . 18360 1 38 . 1 1 27 27 VAL CB C 13 35.245 0.20 . 1 . . . . . 27 VAL CB . 18360 1 39 . 1 1 27 27 VAL N N 15 118.980 0.20 . 1 . . . . . 27 VAL N . 18360 1 40 . 1 1 28 28 GLY H H 1 8.745 0.02 . 1 . . . . . 28 GLY H . 18360 1 41 . 1 1 28 28 GLY C C 13 173.141 0.20 . 1 . . . . . 28 GLY CO . 18360 1 42 . 1 1 28 28 GLY CA C 13 44.254 0.20 . 1 . . . . . 28 GLY CA . 18360 1 43 . 1 1 28 28 GLY N N 15 112.295 0.20 . 1 . . . . . 28 GLY N . 18360 1 44 . 1 1 29 29 SER H H 1 10.419 0.02 . 1 . . . . . 29 SER H . 18360 1 45 . 1 1 29 29 SER C C 13 172.472 0.20 . 1 . . . . . 29 SER CO . 18360 1 46 . 1 1 29 29 SER CA C 13 57.725 0.20 . 1 . . . . . 29 SER CA . 18360 1 47 . 1 1 29 29 SER CB C 13 64.835 0.20 . 1 . . . . . 29 SER CB . 18360 1 48 . 1 1 29 29 SER N N 15 120.827 0.20 . 1 . . . . . 29 SER N . 18360 1 49 . 1 1 30 30 GLY H H 1 9.506 0.02 . 1 . . . . . 30 GLY H . 18360 1 50 . 1 1 30 30 GLY C C 13 171.170 0.20 . 1 . . . . . 30 GLY CO . 18360 1 51 . 1 1 30 30 GLY CA C 13 44.593 0.20 . 1 . . . . . 30 GLY CA . 18360 1 52 . 1 1 30 30 GLY N N 15 112.625 0.20 . 1 . . . . . 30 GLY N . 18360 1 53 . 1 1 31 31 MET H H 1 8.680 0.02 . 1 . . . . . 31 MET H . 18360 1 54 . 1 1 31 31 MET C C 13 174.754 0.20 . 1 . . . . . 31 MET CO . 18360 1 55 . 1 1 31 31 MET CA C 13 55.022 0.20 . 1 . . . . . 31 MET CA . 18360 1 56 . 1 1 31 31 MET CB C 13 35.052 0.20 . 1 . . . . . 31 MET CB . 18360 1 57 . 1 1 31 31 MET N N 15 125.070 0.20 . 1 . . . . . 31 MET N . 18360 1 58 . 1 1 32 32 VAL H H 1 8.844 0.02 . 1 . . . . . 32 VAL H . 18360 1 59 . 1 1 32 32 VAL C C 13 174.009 0.20 . 1 . . . . . 32 VAL CO . 18360 1 60 . 1 1 32 32 VAL CA C 13 59.632 0.20 . 1 . . . . . 32 VAL CA . 18360 1 61 . 1 1 32 32 VAL CB C 13 35.848 0.20 . 1 . . . . . 32 VAL CB . 18360 1 62 . 1 1 32 32 VAL N N 15 120.065 0.20 . 1 . . . . . 32 VAL N . 18360 1 63 . 1 1 33 33 GLY H H 1 8.385 0.02 . 1 . . . . . 33 GLY H . 18360 1 64 . 1 1 33 33 GLY C C 13 172.362 0.20 . 1 . . . . . 33 GLY CO . 18360 1 65 . 1 1 33 33 GLY CA C 13 44.688 0.20 . 1 . . . . . 33 GLY CA . 18360 1 66 . 1 1 33 33 GLY N N 15 108.719 0.20 . 1 . . . . . 33 GLY N . 18360 1 67 . 1 1 34 34 ALA H H 1 8.412 0.02 . 1 . . . . . 34 ALA H . 18360 1 68 . 1 1 34 34 ALA CA C 13 49.365 0.20 . 1 . . . . . 34 ALA CA . 18360 1 69 . 1 1 34 34 ALA CB C 13 20.036 0.20 . 1 . . . . . 34 ALA CB . 18360 1 70 . 1 1 34 34 ALA N N 15 123.478 0.20 . 1 . . . . . 34 ALA N . 18360 1 71 . 1 1 42 42 LYS C C 13 174.322 0.20 . 1 . . . . . 42 LYS CO . 18360 1 72 . 1 1 42 42 LYS CA C 13 55.081 0.20 . 1 . . . . . 42 LYS CA . 18360 1 73 . 1 1 42 42 LYS CB C 13 34.353 0.20 . 1 . . . . . 42 LYS CB . 18360 1 74 . 1 1 43 43 LEU H H 1 8.993 0.02 . 1 . . . . . 43 LEU H . 18360 1 75 . 1 1 43 43 LEU C C 13 175.540 0.20 . 1 . . . . . 43 LEU CO . 18360 1 76 . 1 1 43 43 LEU CA C 13 53.636 0.20 . 1 . . . . . 43 LEU CA . 18360 1 77 . 1 1 43 43 LEU CB C 13 46.105 0.20 . 1 . . . . . 43 LEU CB . 18360 1 78 . 1 1 43 43 LEU N N 15 126.652 0.20 . 1 . . . . . 43 LEU N . 18360 1 79 . 1 1 44 44 GLN H H 1 9.346 0.02 . 1 . . . . . 44 GLN H . 18360 1 80 . 1 1 44 44 GLN C C 13 175.269 0.20 . 1 . . . . . 44 GLN CO . 18360 1 81 . 1 1 44 44 GLN CA C 13 53.662 0.20 . 1 . . . . . 44 GLN CA . 18360 1 82 . 1 1 44 44 GLN CB C 13 36.284 0.20 . 1 . . . . . 44 GLN CB . 18360 1 83 . 1 1 44 44 GLN N N 15 119.814 0.20 . 1 . . . . . 44 GLN N . 18360 1 84 . 1 1 45 45 ILE H H 1 9.218 0.02 . 1 . . . . . 45 ILE H . 18360 1 85 . 1 1 45 45 ILE C C 13 172.486 0.20 . 1 . . . . . 45 ILE CO . 18360 1 86 . 1 1 45 45 ILE CA C 13 58.940 0.20 . 1 . . . . . 45 ILE CA . 18360 1 87 . 1 1 45 45 ILE CB C 13 41.291 0.20 . 1 . . . . . 45 ILE CB . 18360 1 88 . 1 1 45 45 ILE N N 15 112.707 0.20 . 1 . . . . . 45 ILE N . 18360 1 89 . 1 1 46 46 LYS H H 1 8.268 0.02 . 1 . . . . . 46 LYS H . 18360 1 90 . 1 1 46 46 LYS C C 13 174.648 0.20 . 1 . . . . . 46 LYS CO . 18360 1 91 . 1 1 46 46 LYS CA C 13 54.867 0.20 . 1 . . . . . 46 LYS CA . 18360 1 92 . 1 1 46 46 LYS CB C 13 35.175 0.20 . 1 . . . . . 46 LYS CB . 18360 1 93 . 1 1 46 46 LYS N N 15 123.449 0.20 . 1 . . . . . 46 LYS N . 18360 1 94 . 1 1 47 47 VAL H H 1 8.542 0.02 . 1 . . . . . 47 VAL H . 18360 1 95 . 1 1 47 47 VAL C C 13 176.522 0.20 . 1 . . . . . 47 VAL CO . 18360 1 96 . 1 1 47 47 VAL CA C 13 61.007 0.20 . 1 . . . . . 47 VAL CA . 18360 1 97 . 1 1 47 47 VAL CB C 13 33.977 0.20 . 1 . . . . . 47 VAL CB . 18360 1 98 . 1 1 47 47 VAL N N 15 128.430 0.20 . 1 . . . . . 47 VAL N . 18360 1 99 . 1 1 48 48 ASN H H 1 8.910 0.02 . 1 . . . . . 48 ASN H . 18360 1 100 . 1 1 48 48 ASN C C 13 177.125 0.20 . 1 . . . . . 48 ASN CO . 18360 1 101 . 1 1 48 48 ASN CA C 13 51.303 0.20 . 1 . . . . . 48 ASN CA . 18360 1 102 . 1 1 48 48 ASN CB C 13 38.788 0.20 . 1 . . . . . 48 ASN CB . 18360 1 103 . 1 1 48 48 ASN N N 15 126.302 0.20 . 1 . . . . . 48 ASN N . 18360 1 104 . 1 1 49 49 ASP H H 1 8.415 0.02 . 1 . . . . . 49 ASP H . 18360 1 105 . 1 1 49 49 ASP C C 13 177.147 0.20 . 1 . . . . . 49 ASP CO . 18360 1 106 . 1 1 49 49 ASP CA C 13 56.644 0.20 . 1 . . . . . 49 ASP CA . 18360 1 107 . 1 1 49 49 ASP CB C 13 40.385 0.20 . 1 . . . . . 49 ASP CB . 18360 1 108 . 1 1 49 49 ASP N N 15 116.969 0.20 . 1 . . . . . 49 ASP N . 18360 1 109 . 1 1 50 50 GLU H H 1 7.825 0.02 . 1 . . . . . 50 GLU H . 18360 1 110 . 1 1 50 50 GLU C C 13 176.588 0.20 . 1 . . . . . 50 GLU CO . 18360 1 111 . 1 1 50 50 GLU CA C 13 56.015 0.20 . 1 . . . . . 50 GLU CA . 18360 1 112 . 1 1 50 50 GLU CB C 13 29.967 0.20 . 1 . . . . . 50 GLU CB . 18360 1 113 . 1 1 50 50 GLU N N 15 117.830 0.20 . 1 . . . . . 50 GLU N . 18360 1 114 . 1 1 51 51 GLY H H 1 8.054 0.02 . 1 . . . . . 51 GLY H . 18360 1 115 . 1 1 51 51 GLY C C 13 172.608 0.20 . 1 . . . . . 51 GLY CO . 18360 1 116 . 1 1 51 51 GLY CA C 13 45.809 0.20 . 1 . . . . . 51 GLY CA . 18360 1 117 . 1 1 51 51 GLY N N 15 107.767 0.20 . 1 . . . . . 51 GLY N . 18360 1 118 . 1 1 52 52 ILE H H 1 7.527 0.02 . 1 . . . . . 52 ILE H . 18360 1 119 . 1 1 52 52 ILE C C 13 175.399 0.20 . 1 . . . . . 52 ILE CO . 18360 1 120 . 1 1 52 52 ILE CA C 13 57.759 0.20 . 1 . . . . . 52 ILE CA . 18360 1 121 . 1 1 52 52 ILE CB C 13 37.744 0.20 . 1 . . . . . 52 ILE CB . 18360 1 122 . 1 1 52 52 ILE N N 15 119.988 0.20 . 1 . . . . . 52 ILE N . 18360 1 123 . 1 1 53 53 ILE H H 1 8.683 0.02 . 1 . . . . . 53 ILE H . 18360 1 124 . 1 1 53 53 ILE C C 13 174.561 0.20 . 1 . . . . . 53 ILE CO . 18360 1 125 . 1 1 53 53 ILE CA C 13 62.646 0.20 . 1 . . . . . 53 ILE CA . 18360 1 126 . 1 1 53 53 ILE CB C 13 36.458 0.20 . 1 . . . . . 53 ILE CB . 18360 1 127 . 1 1 53 53 ILE N N 15 127.092 0.20 . 1 . . . . . 53 ILE N . 18360 1 128 . 1 1 54 54 GLU H H 1 8.892 0.02 . 1 . . . . . 54 GLU H . 18360 1 129 . 1 1 54 54 GLU C C 13 175.966 0.20 . 1 . . . . . 54 GLU CO . 18360 1 130 . 1 1 54 54 GLU CA C 13 56.248 0.20 . 1 . . . . . 54 GLU CA . 18360 1 131 . 1 1 54 54 GLU CB C 13 32.093 0.20 . 1 . . . . . 54 GLU CB . 18360 1 132 . 1 1 54 54 GLU N N 15 129.936 0.20 . 1 . . . . . 54 GLU N . 18360 1 133 . 1 1 55 55 ASP H H 1 8.034 0.02 . 1 . . . . . 55 ASP H . 18360 1 134 . 1 1 55 55 ASP C C 13 172.456 0.20 . 1 . . . . . 55 ASP CO . 18360 1 135 . 1 1 55 55 ASP CA C 13 52.748 0.20 . 1 . . . . . 55 ASP CA . 18360 1 136 . 1 1 55 55 ASP CB C 13 44.070 0.20 . 1 . . . . . 55 ASP CB . 18360 1 137 . 1 1 55 55 ASP N N 15 116.060 0.20 . 1 . . . . . 55 ASP N . 18360 1 138 . 1 1 56 56 ALA H H 1 8.987 0.02 . 1 . . . . . 56 ALA H . 18360 1 139 . 1 1 56 56 ALA C C 13 174.896 0.20 . 1 . . . . . 56 ALA CO . 18360 1 140 . 1 1 56 56 ALA CA C 13 52.231 0.20 . 1 . . . . . 56 ALA CA . 18360 1 141 . 1 1 56 56 ALA CB C 13 22.790 0.20 . 1 . . . . . 56 ALA CB . 18360 1 142 . 1 1 56 56 ALA N N 15 123.582 0.20 . 1 . . . . . 56 ALA N . 18360 1 143 . 1 1 57 57 ARG H H 1 8.821 0.02 . 1 . . . . . 57 ARG H . 18360 1 144 . 1 1 57 57 ARG C C 13 174.593 0.20 . 1 . . . . . 57 ARG CO . 18360 1 145 . 1 1 57 57 ARG CA C 13 53.404 0.20 . 1 . . . . . 57 ARG CA . 18360 1 146 . 1 1 57 57 ARG CB C 13 36.893 0.20 . 1 . . . . . 57 ARG CB . 18360 1 147 . 1 1 57 57 ARG N N 15 117.768 0.20 . 1 . . . . . 57 ARG N . 18360 1 148 . 1 1 58 58 PHE H H 1 8.492 0.02 . 1 . . . . . 58 PHE H . 18360 1 149 . 1 1 58 58 PHE C C 13 172.726 0.20 . 1 . . . . . 58 PHE CO . 18360 1 150 . 1 1 58 58 PHE CA C 13 56.331 0.20 . 1 . . . . . 58 PHE CA . 18360 1 151 . 1 1 58 58 PHE CB C 13 43.822 0.20 . 1 . . . . . 58 PHE CB . 18360 1 152 . 1 1 58 58 PHE N N 15 116.652 0.20 . 1 . . . . . 58 PHE N . 18360 1 153 . 1 1 59 59 LYS H H 1 8.803 0.02 . 1 . . . . . 59 LYS H . 18360 1 154 . 1 1 59 59 LYS N N 15 119.972 0.20 . 1 . . . . . 59 LYS N . 18360 1 155 . 1 1 73 73 VAL C C 13 177.194 0.20 . 1 . . . . . 73 VAL CO . 18360 1 156 . 1 1 73 73 VAL CA C 13 66.679 0.20 . 1 . . . . . 73 VAL CA . 18360 1 157 . 1 1 73 73 VAL CB C 13 31.282 0.20 . 1 . . . . . 73 VAL CB . 18360 1 158 . 1 1 74 74 THR H H 1 7.789 0.02 . 1 . . . . . 74 THR H . 18360 1 159 . 1 1 74 74 THR C C 13 175.344 0.20 . 1 . . . . . 74 THR CO . 18360 1 160 . 1 1 74 74 THR CA C 13 65.639 0.20 . 1 . . . . . 74 THR CA . 18360 1 161 . 1 1 74 74 THR CB C 13 68.536 0.20 . 1 . . . . . 74 THR CB . 18360 1 162 . 1 1 74 74 THR N N 15 110.147 0.20 . 1 . . . . . 74 THR N . 18360 1 163 . 1 1 75 75 GLU H H 1 7.309 0.02 . 1 . . . . . 75 GLU H . 18360 1 164 . 1 1 75 75 GLU C C 13 179.407 0.20 . 1 . . . . . 75 GLU CO . 18360 1 165 . 1 1 75 75 GLU CA C 13 58.275 0.20 . 1 . . . . . 75 GLU CA . 18360 1 166 . 1 1 75 75 GLU CB C 13 30.569 0.20 . 1 . . . . . 75 GLU CB . 18360 1 167 . 1 1 75 75 GLU N N 15 117.517 0.20 . 1 . . . . . 75 GLU N . 18360 1 168 . 1 1 76 76 TRP H H 1 8.656 0.02 . 1 . . . . . 76 TRP H . 18360 1 169 . 1 1 76 76 TRP HE1 H 1 10.281 0.02 . 1 . . . . . 76 TRP HE1 . 18360 1 170 . 1 1 76 76 TRP C C 13 177.845 0.20 . 1 . . . . . 76 TRP CO . 18360 1 171 . 1 1 76 76 TRP CA C 13 60.443 0.20 . 1 . . . . . 76 TRP CA . 18360 1 172 . 1 1 76 76 TRP CB C 13 29.633 0.20 . 1 . . . . . 76 TRP CB . 18360 1 173 . 1 1 76 76 TRP N N 15 120.858 0.20 . 1 . . . . . 76 TRP N . 18360 1 174 . 1 1 76 76 TRP NE1 N 15 129.594 0.20 . 1 . . . . . 76 TRP NE1 . 18360 1 175 . 1 1 77 77 VAL H H 1 8.059 0.02 . 1 . . . . . 77 VAL H . 18360 1 176 . 1 1 77 77 VAL C C 13 175.250 0.20 . 1 . . . . . 77 VAL CO . 18360 1 177 . 1 1 77 77 VAL CA C 13 63.701 0.20 . 1 . . . . . 77 VAL CA . 18360 1 178 . 1 1 77 77 VAL CB C 13 31.959 0.20 . 1 . . . . . 77 VAL CB . 18360 1 179 . 1 1 77 77 VAL N N 15 108.551 0.20 . 1 . . . . . 77 VAL N . 18360 1 180 . 1 1 78 78 LYS H H 1 6.654 0.02 . 1 . . . . . 78 LYS H . 18360 1 181 . 1 1 78 78 LYS C C 13 177.818 0.20 . 1 . . . . . 78 LYS CO . 18360 1 182 . 1 1 78 78 LYS CA C 13 59.042 0.20 . 1 . . . . . 78 LYS CA . 18360 1 183 . 1 1 78 78 LYS CB C 13 32.128 0.20 . 1 . . . . . 78 LYS CB . 18360 1 184 . 1 1 78 78 LYS N N 15 117.795 0.20 . 1 . . . . . 78 LYS N . 18360 1 185 . 1 1 79 79 GLY H H 1 9.418 0.02 . 1 . . . . . 79 GLY H . 18360 1 186 . 1 1 79 79 GLY C C 13 174.196 0.20 . 1 . . . . . 79 GLY CO . 18360 1 187 . 1 1 79 79 GLY CA C 13 45.159 0.20 . 1 . . . . . 79 GLY CA . 18360 1 188 . 1 1 79 79 GLY N N 15 112.280 0.20 . 1 . . . . . 79 GLY N . 18360 1 189 . 1 1 80 80 LYS H H 1 7.913 0.02 . 1 . . . . . 80 LYS H . 18360 1 190 . 1 1 80 80 LYS C C 13 176.079 0.20 . 1 . . . . . 80 LYS CO . 18360 1 191 . 1 1 80 80 LYS CA C 13 54.805 0.20 . 1 . . . . . 80 LYS CA . 18360 1 192 . 1 1 80 80 LYS CB C 13 33.646 0.20 . 1 . . . . . 80 LYS CB . 18360 1 193 . 1 1 80 80 LYS N N 15 120.472 0.20 . 1 . . . . . 80 LYS N . 18360 1 194 . 1 1 81 81 SER H H 1 8.949 0.02 . 1 . . . . . 81 SER H . 18360 1 195 . 1 1 81 81 SER C C 13 175.386 0.20 . 1 . . . . . 81 SER CO . 18360 1 196 . 1 1 81 81 SER CA C 13 57.112 0.20 . 1 . . . . . 81 SER CA . 18360 1 197 . 1 1 81 81 SER CB C 13 65.083 0.20 . 1 . . . . . 81 SER CB . 18360 1 198 . 1 1 81 81 SER N N 15 116.267 0.20 . 1 . . . . . 81 SER N . 18360 1 199 . 1 1 82 82 LEU H H 1 8.000 0.02 . 1 . . . . . 82 LEU H . 18360 1 200 . 1 1 82 82 LEU C C 13 178.895 0.20 . 1 . . . . . 82 LEU CO . 18360 1 201 . 1 1 82 82 LEU CA C 13 58.797 0.20 . 1 . . . . . 82 LEU CA . 18360 1 202 . 1 1 82 82 LEU CB C 13 41.284 0.20 . 1 . . . . . 82 LEU CB . 18360 1 203 . 1 1 82 82 LEU N N 15 118.566 0.20 . 1 . . . . . 82 LEU N . 18360 1 204 . 1 1 83 83 ASP H H 1 8.140 0.02 . 1 . . . . . 83 ASP H . 18360 1 205 . 1 1 83 83 ASP C C 13 179.147 0.20 . 1 . . . . . 83 ASP CO . 18360 1 206 . 1 1 83 83 ASP CA C 13 57.302 0.20 . 1 . . . . . 83 ASP CA . 18360 1 207 . 1 1 83 83 ASP CB C 13 40.585 0.20 . 1 . . . . . 83 ASP CB . 18360 1 208 . 1 1 83 83 ASP N N 15 115.878 0.20 . 1 . . . . . 83 ASP N . 18360 1 209 . 1 1 84 84 GLU H H 1 7.786 0.02 . 1 . . . . . 84 GLU H . 18360 1 210 . 1 1 84 84 GLU C C 13 179.815 0.20 . 1 . . . . . 84 GLU CO . 18360 1 211 . 1 1 84 84 GLU CA C 13 58.931 0.20 . 1 . . . . . 84 GLU CA . 18360 1 212 . 1 1 84 84 GLU CB C 13 30.578 0.20 . 1 . . . . . 84 GLU CB . 18360 1 213 . 1 1 84 84 GLU N N 15 120.737 0.20 . 1 . . . . . 84 GLU N . 18360 1 214 . 1 1 85 85 ALA H H 1 8.668 0.02 . 1 . . . . . 85 ALA H . 18360 1 215 . 1 1 85 85 ALA C C 13 178.115 0.20 . 1 . . . . . 85 ALA CO . 18360 1 216 . 1 1 85 85 ALA CA C 13 54.692 0.20 . 1 . . . . . 85 ALA CA . 18360 1 217 . 1 1 85 85 ALA CB C 13 19.020 0.20 . 1 . . . . . 85 ALA CB . 18360 1 218 . 1 1 85 85 ALA N N 15 122.152 0.20 . 1 . . . . . 85 ALA N . 18360 1 219 . 1 1 86 86 GLN H H 1 7.920 0.02 . 1 . . . . . 86 GLN H . 18360 1 220 . 1 1 86 86 GLN C C 13 175.173 0.20 . 1 . . . . . 86 GLN CO . 18360 1 221 . 1 1 86 86 GLN CA C 13 57.629 0.20 . 1 . . . . . 86 GLN CA . 18360 1 222 . 1 1 86 86 GLN CB C 13 28.595 0.20 . 1 . . . . . 86 GLN CB . 18360 1 223 . 1 1 86 86 GLN N N 15 114.564 0.20 . 1 . . . . . 86 GLN N . 18360 1 224 . 1 1 87 87 ALA H H 1 7.071 0.02 . 1 . . . . . 87 ALA H . 18360 1 225 . 1 1 87 87 ALA C C 13 177.276 0.20 . 1 . . . . . 87 ALA CO . 18360 1 226 . 1 1 87 87 ALA CA C 13 51.692 0.20 . 1 . . . . . 87 ALA CA . 18360 1 227 . 1 1 87 87 ALA CB C 13 18.656 0.20 . 1 . . . . . 87 ALA CB . 18360 1 228 . 1 1 87 87 ALA N N 15 118.140 0.20 . 1 . . . . . 87 ALA N . 18360 1 229 . 1 1 88 88 ILE H H 1 7.244 0.02 . 1 . . . . . 88 ILE H . 18360 1 230 . 1 1 88 88 ILE C C 13 173.854 0.20 . 1 . . . . . 88 ILE CO . 18360 1 231 . 1 1 88 88 ILE CA C 13 62.352 0.20 . 1 . . . . . 88 ILE CA . 18360 1 232 . 1 1 88 88 ILE CB C 13 37.838 0.20 . 1 . . . . . 88 ILE CB . 18360 1 233 . 1 1 88 88 ILE N N 15 121.155 0.20 . 1 . . . . . 88 ILE N . 18360 1 234 . 1 1 89 89 LYS H H 1 8.594 0.02 . 1 . . . . . 89 LYS H . 18360 1 235 . 1 1 89 89 LYS CA C 13 54.323 0.20 . 1 . . . . . 89 LYS CA . 18360 1 236 . 1 1 89 89 LYS CB C 13 34.513 0.20 . 1 . . . . . 89 LYS CB . 18360 1 237 . 1 1 89 89 LYS N N 15 126.833 0.20 . 1 . . . . . 89 LYS N . 18360 1 238 . 1 1 91 91 THR C C 13 176.154 0.20 . 1 . . . . . 91 THR CO . 18360 1 239 . 1 1 91 91 THR CA C 13 64.162 0.20 . 1 . . . . . 91 THR CA . 18360 1 240 . 1 1 91 91 THR CB C 13 67.641 0.20 . 1 . . . . . 91 THR CB . 18360 1 241 . 1 1 92 92 ASP H H 1 6.985 0.02 . 1 . . . . . 92 ASP H . 18360 1 242 . 1 1 92 92 ASP C C 13 178.559 0.20 . 1 . . . . . 92 ASP CO . 18360 1 243 . 1 1 92 92 ASP CA C 13 57.670 0.20 . 1 . . . . . 92 ASP CA . 18360 1 244 . 1 1 92 92 ASP CB C 13 40.255 0.20 . 1 . . . . . 92 ASP CB . 18360 1 245 . 1 1 92 92 ASP N N 15 122.126 0.20 . 1 . . . . . 92 ASP N . 18360 1 246 . 1 1 93 93 ILE H H 1 7.108 0.02 . 1 . . . . . 93 ILE H . 18360 1 247 . 1 1 93 93 ILE C C 13 176.757 0.20 . 1 . . . . . 93 ILE CO . 18360 1 248 . 1 1 93 93 ILE CA C 13 63.778 0.20 . 1 . . . . . 93 ILE CA . 18360 1 249 . 1 1 93 93 ILE CB C 13 38.379 0.20 . 1 . . . . . 93 ILE CB . 18360 1 250 . 1 1 93 93 ILE N N 15 120.105 0.20 . 1 . . . . . 93 ILE N . 18360 1 251 . 1 1 94 94 ALA H H 1 7.947 0.02 . 1 . . . . . 94 ALA H . 18360 1 252 . 1 1 94 94 ALA C C 13 179.839 0.20 . 1 . . . . . 94 ALA CO . 18360 1 253 . 1 1 94 94 ALA CA C 13 55.370 0.20 . 1 . . . . . 94 ALA CA . 18360 1 254 . 1 1 94 94 ALA CB C 13 18.398 0.20 . 1 . . . . . 94 ALA CB . 18360 1 255 . 1 1 94 94 ALA N N 15 118.691 0.20 . 1 . . . . . 94 ALA N . 18360 1 256 . 1 1 95 95 GLU H H 1 8.142 0.02 . 1 . . . . . 95 GLU H . 18360 1 257 . 1 1 95 95 GLU C C 13 179.538 0.20 . 1 . . . . . 95 GLU CO . 18360 1 258 . 1 1 95 95 GLU CA C 13 58.963 0.20 . 1 . . . . . 95 GLU CA . 18360 1 259 . 1 1 95 95 GLU CB C 13 29.637 0.20 . 1 . . . . . 95 GLU CB . 18360 1 260 . 1 1 95 95 GLU N N 15 116.170 0.20 . 1 . . . . . 95 GLU N . 18360 1 261 . 1 1 96 96 GLU H H 1 7.647 0.02 . 1 . . . . . 96 GLU H . 18360 1 262 . 1 1 96 96 GLU C C 13 177.882 0.20 . 1 . . . . . 96 GLU CO . 18360 1 263 . 1 1 96 96 GLU CA C 13 59.047 0.20 . 1 . . . . . 96 GLU CA . 18360 1 264 . 1 1 96 96 GLU CB C 13 29.416 0.20 . 1 . . . . . 96 GLU CB . 18360 1 265 . 1 1 96 96 GLU N N 15 120.397 0.20 . 1 . . . . . 96 GLU N . 18360 1 266 . 1 1 97 97 LEU H H 1 7.398 0.02 . 1 . . . . . 97 LEU H . 18360 1 267 . 1 1 97 97 LEU CA C 13 54.454 0.20 . 1 . . . . . 97 LEU CA . 18360 1 268 . 1 1 97 97 LEU CB C 13 42.203 0.20 . 1 . . . . . 97 LEU CB . 18360 1 269 . 1 1 97 97 LEU N N 15 112.994 0.20 . 1 . . . . . 97 LEU N . 18360 1 270 . 1 1 101 101 PRO C C 13 179.551 0.20 . 1 . . . . . 101 PRO CO . 18360 1 271 . 1 1 101 101 PRO CA C 13 66.080 0.20 . 1 . . . . . 101 PRO CA . 18360 1 272 . 1 1 101 101 PRO CB C 13 32.043 0.20 . 1 . . . . . 101 PRO CB . 18360 1 273 . 1 1 102 102 VAL H H 1 7.604 0.02 . 1 . . . . . 102 VAL H . 18360 1 274 . 1 1 102 102 VAL C C 13 176.098 0.20 . 1 . . . . . 102 VAL CO . 18360 1 275 . 1 1 102 102 VAL CA C 13 63.546 0.20 . 1 . . . . . 102 VAL CA . 18360 1 276 . 1 1 102 102 VAL CB C 13 31.496 0.20 . 1 . . . . . 102 VAL CB . 18360 1 277 . 1 1 102 102 VAL N N 15 110.369 0.20 . 1 . . . . . 102 VAL N . 18360 1 278 . 1 1 103 103 LYS H H 1 8.118 0.02 . 1 . . . . . 103 LYS H . 18360 1 279 . 1 1 103 103 LYS C C 13 177.584 0.20 . 1 . . . . . 103 LYS CO . 18360 1 280 . 1 1 103 103 LYS CA C 13 53.126 0.20 . 1 . . . . . 103 LYS CA . 18360 1 281 . 1 1 103 103 LYS CB C 13 33.446 0.20 . 1 . . . . . 103 LYS CB . 18360 1 282 . 1 1 103 103 LYS N N 15 116.483 0.20 . 1 . . . . . 103 LYS N . 18360 1 283 . 1 1 104 104 ILE H H 1 7.607 0.02 . 1 . . . . . 104 ILE H . 18360 1 284 . 1 1 104 104 ILE CA C 13 63.600 0.20 . 1 . . . . . 104 ILE CA . 18360 1 285 . 1 1 104 104 ILE CB C 13 37.597 0.20 . 1 . . . . . 104 ILE CB . 18360 1 286 . 1 1 104 104 ILE N N 15 122.787 0.20 . 1 . . . . . 104 ILE N . 18360 1 287 . 1 1 105 105 HIS C C 13 176.946 0.20 . 1 . . . . . 105 HIS CO . 18360 1 288 . 1 1 105 105 HIS CA C 13 59.720 0.20 . 1 . . . . . 105 HIS CA . 18360 1 289 . 1 1 105 105 HIS CB C 13 29.360 0.20 . 1 . . . . . 105 HIS CB . 18360 1 290 . 1 1 106 106 CYS H H 1 7.457 0.02 . 1 . . . . . 106 CYS H . 18360 1 291 . 1 1 106 106 CYS C C 13 175.678 0.20 . 1 . . . . . 106 CYS CO . 18360 1 292 . 1 1 106 106 CYS CA C 13 63.433 0.20 . 1 . . . . . 106 CYS CA . 18360 1 293 . 1 1 106 106 CYS CB C 13 27.538 0.20 . 1 . . . . . 106 CYS CB . 18360 1 294 . 1 1 106 106 CYS N N 15 119.833 0.20 . 1 . . . . . 106 CYS N . 18360 1 295 . 1 1 107 107 SER H H 1 7.388 0.02 . 1 . . . . . 107 SER H . 18360 1 296 . 1 1 107 107 SER C C 13 174.644 0.20 . 1 . . . . . 107 SER CO . 18360 1 297 . 1 1 107 107 SER CA C 13 61.138 0.20 . 1 . . . . . 107 SER CA . 18360 1 298 . 1 1 107 107 SER CB C 13 63.571 0.20 . 1 . . . . . 107 SER CB . 18360 1 299 . 1 1 107 107 SER N N 15 113.143 0.20 . 1 . . . . . 107 SER N . 18360 1 300 . 1 1 108 108 ILE H H 1 6.756 0.02 . 1 . . . . . 108 ILE H . 18360 1 301 . 1 1 108 108 ILE C C 13 177.096 0.20 . 1 . . . . . 108 ILE CO . 18360 1 302 . 1 1 108 108 ILE CA C 13 64.994 0.20 . 1 . . . . . 108 ILE CA . 18360 1 303 . 1 1 108 108 ILE CB C 13 38.634 0.20 . 1 . . . . . 108 ILE CB . 18360 1 304 . 1 1 108 108 ILE N N 15 125.314 0.20 . 1 . . . . . 108 ILE N . 18360 1 305 . 1 1 109 109 LEU H H 1 8.094 0.02 . 1 . . . . . 109 LEU H . 18360 1 306 . 1 1 109 109 LEU C C 13 177.748 0.20 . 1 . . . . . 109 LEU CO . 18360 1 307 . 1 1 109 109 LEU CA C 13 57.866 0.20 . 1 . . . . . 109 LEU CA . 18360 1 308 . 1 1 109 109 LEU CB C 13 41.911 0.20 . 1 . . . . . 109 LEU CB . 18360 1 309 . 1 1 109 109 LEU N N 15 118.846 0.20 . 1 . . . . . 109 LEU N . 18360 1 310 . 1 1 110 110 ALA H H 1 7.151 0.02 . 1 . . . . . 110 ALA H . 18360 1 311 . 1 1 110 110 ALA C C 13 178.284 0.20 . 1 . . . . . 110 ALA CO . 18360 1 312 . 1 1 110 110 ALA CA C 13 55.264 0.20 . 1 . . . . . 110 ALA CA . 18360 1 313 . 1 1 110 110 ALA CB C 13 18.224 0.20 . 1 . . . . . 110 ALA CB . 18360 1 314 . 1 1 110 110 ALA N N 15 117.716 0.20 . 1 . . . . . 110 ALA N . 18360 1 315 . 1 1 111 111 ALA H H 1 7.326 0.02 . 1 . . . . . 111 ALA H . 18360 1 316 . 1 1 111 111 ALA C C 13 179.515 0.20 . 1 . . . . . 111 ALA CO . 18360 1 317 . 1 1 111 111 ALA CA C 13 55.118 0.20 . 1 . . . . . 111 ALA CA . 18360 1 318 . 1 1 111 111 ALA CB C 13 18.066 0.20 . 1 . . . . . 111 ALA CB . 18360 1 319 . 1 1 111 111 ALA N N 15 118.684 0.20 . 1 . . . . . 111 ALA N . 18360 1 320 . 1 1 112 112 ASP H H 1 8.858 0.02 . 1 . . . . . 112 ASP H . 18360 1 321 . 1 1 112 112 ASP C C 13 180.030 0.20 . 1 . . . . . 112 ASP CO . 18360 1 322 . 1 1 112 112 ASP CA C 13 57.285 0.20 . 1 . . . . . 112 ASP CA . 18360 1 323 . 1 1 112 112 ASP CB C 13 39.581 0.20 . 1 . . . . . 112 ASP CB . 18360 1 324 . 1 1 112 112 ASP N N 15 119.046 0.20 . 1 . . . . . 112 ASP N . 18360 1 325 . 1 1 113 113 ALA H H 1 8.945 0.02 . 1 . . . . . 113 ALA H . 18360 1 326 . 1 1 113 113 ALA C C 13 179.461 0.20 . 1 . . . . . 113 ALA CO . 18360 1 327 . 1 1 113 113 ALA CA C 13 55.722 0.20 . 1 . . . . . 113 ALA CA . 18360 1 328 . 1 1 113 113 ALA CB C 13 18.058 0.20 . 1 . . . . . 113 ALA CB . 18360 1 329 . 1 1 113 113 ALA N N 15 125.604 0.20 . 1 . . . . . 113 ALA N . 18360 1 330 . 1 1 114 114 ILE H H 1 7.648 0.02 . 1 . . . . . 114 ILE H . 18360 1 331 . 1 1 114 114 ILE C C 13 177.733 0.20 . 1 . . . . . 114 ILE CO . 18360 1 332 . 1 1 114 114 ILE CA C 13 62.451 0.20 . 1 . . . . . 114 ILE CA . 18360 1 333 . 1 1 114 114 ILE CB C 13 36.511 0.20 . 1 . . . . . 114 ILE CB . 18360 1 334 . 1 1 114 114 ILE N N 15 117.929 0.20 . 1 . . . . . 114 ILE N . 18360 1 335 . 1 1 115 115 LYS H H 1 7.764 0.02 . 1 . . . . . 115 LYS H . 18360 1 336 . 1 1 115 115 LYS C C 13 179.670 0.20 . 1 . . . . . 115 LYS CO . 18360 1 337 . 1 1 115 115 LYS CA C 13 60.900 0.20 . 1 . . . . . 115 LYS CA . 18360 1 338 . 1 1 115 115 LYS CB C 13 32.063 0.20 . 1 . . . . . 115 LYS CB . 18360 1 339 . 1 1 115 115 LYS N N 15 119.507 0.20 . 1 . . . . . 115 LYS N . 18360 1 340 . 1 1 116 116 ALA H H 1 8.491 0.02 . 1 . . . . . 116 ALA H . 18360 1 341 . 1 1 116 116 ALA C C 13 179.972 0.20 . 1 . . . . . 116 ALA CO . 18360 1 342 . 1 1 116 116 ALA CA C 13 54.813 0.20 . 1 . . . . . 116 ALA CA . 18360 1 343 . 1 1 116 116 ALA CB C 13 17.942 0.20 . 1 . . . . . 116 ALA CB . 18360 1 344 . 1 1 116 116 ALA N N 15 122.856 0.20 . 1 . . . . . 116 ALA N . 18360 1 345 . 1 1 117 117 ALA H H 1 8.420 0.02 . 1 . . . . . 117 ALA H . 18360 1 346 . 1 1 117 117 ALA C C 13 179.686 0.20 . 1 . . . . . 117 ALA CO . 18360 1 347 . 1 1 117 117 ALA CA C 13 55.324 0.20 . 1 . . . . . 117 ALA CA . 18360 1 348 . 1 1 117 117 ALA CB C 13 17.997 0.20 . 1 . . . . . 117 ALA CB . 18360 1 349 . 1 1 117 117 ALA N N 15 124.676 0.20 . 1 . . . . . 117 ALA N . 18360 1 350 . 1 1 118 118 ILE H H 1 8.263 0.02 . 1 . . . . . 118 ILE H . 18360 1 351 . 1 1 118 118 ILE C C 13 177.385 0.20 . 1 . . . . . 118 ILE CO . 18360 1 352 . 1 1 118 118 ILE CA C 13 66.179 0.20 . 1 . . . . . 118 ILE CA . 18360 1 353 . 1 1 118 118 ILE CB C 13 38.812 0.20 . 1 . . . . . 118 ILE CB . 18360 1 354 . 1 1 118 118 ILE N N 15 119.086 0.20 . 1 . . . . . 118 ILE N . 18360 1 355 . 1 1 119 119 ALA H H 1 8.086 0.02 . 1 . . . . . 119 ALA H . 18360 1 356 . 1 1 119 119 ALA C C 13 180.764 0.20 . 1 . . . . . 119 ALA CO . 18360 1 357 . 1 1 119 119 ALA CA C 13 55.303 0.20 . 1 . . . . . 119 ALA CA . 18360 1 358 . 1 1 119 119 ALA CB C 13 17.806 0.20 . 1 . . . . . 119 ALA CB . 18360 1 359 . 1 1 119 119 ALA N N 15 121.755 0.20 . 1 . . . . . 119 ALA N . 18360 1 360 . 1 1 120 120 ASP H H 1 8.239 0.02 . 1 . . . . . 120 ASP H . 18360 1 361 . 1 1 120 120 ASP C C 13 178.318 0.20 . 1 . . . . . 120 ASP CO . 18360 1 362 . 1 1 120 120 ASP CA C 13 57.905 0.20 . 1 . . . . . 120 ASP CA . 18360 1 363 . 1 1 120 120 ASP CB C 13 43.808 0.20 . 1 . . . . . 120 ASP CB . 18360 1 364 . 1 1 120 120 ASP N N 15 119.779 0.20 . 1 . . . . . 120 ASP N . 18360 1 365 . 1 1 121 121 TYR H H 1 8.288 0.02 . 1 . . . . . 121 TYR H . 18360 1 366 . 1 1 121 121 TYR C C 13 177.590 0.20 . 1 . . . . . 121 TYR CO . 18360 1 367 . 1 1 121 121 TYR CA C 13 62.354 0.20 . 1 . . . . . 121 TYR CA . 18360 1 368 . 1 1 121 121 TYR CB C 13 38.204 0.20 . 1 . . . . . 121 TYR CB . 18360 1 369 . 1 1 121 121 TYR N N 15 119.677 0.20 . 1 . . . . . 121 TYR N . 18360 1 370 . 1 1 122 122 LYS H H 1 8.735 0.02 . 1 . . . . . 122 LYS H . 18360 1 371 . 1 1 122 122 LYS C C 13 179.475 0.20 . 1 . . . . . 122 LYS CO . 18360 1 372 . 1 1 122 122 LYS CA C 13 60.447 0.20 . 1 . . . . . 122 LYS CA . 18360 1 373 . 1 1 122 122 LYS CB C 13 32.487 0.20 . 1 . . . . . 122 LYS CB . 18360 1 374 . 1 1 122 122 LYS N N 15 117.660 0.20 . 1 . . . . . 122 LYS N . 18360 1 375 . 1 1 123 123 SER H H 1 8.210 0.02 . 1 . . . . . 123 SER H . 18360 1 376 . 1 1 123 123 SER C C 13 176.399 0.20 . 1 . . . . . 123 SER CO . 18360 1 377 . 1 1 123 123 SER CA C 13 61.302 0.20 . 1 . . . . . 123 SER CA . 18360 1 378 . 1 1 123 123 SER CB C 13 62.947 0.20 . 1 . . . . . 123 SER CB . 18360 1 379 . 1 1 123 123 SER N N 15 115.078 0.20 . 1 . . . . . 123 SER N . 18360 1 380 . 1 1 124 124 LYS H H 1 7.555 0.02 . 1 . . . . . 124 LYS H . 18360 1 381 . 1 1 124 124 LYS C C 13 177.941 0.20 . 1 . . . . . 124 LYS CO . 18360 1 382 . 1 1 124 124 LYS CA C 13 58.452 0.20 . 1 . . . . . 124 LYS CA . 18360 1 383 . 1 1 124 124 LYS CB C 13 32.725 0.20 . 1 . . . . . 124 LYS CB . 18360 1 384 . 1 1 124 124 LYS N N 15 121.406 0.20 . 1 . . . . . 124 LYS N . 18360 1 385 . 1 1 125 125 ARG H H 1 7.448 0.02 . 1 . . . . . 125 ARG H . 18360 1 386 . 1 1 125 125 ARG C C 13 176.824 0.20 . 1 . . . . . 125 ARG CO . 18360 1 387 . 1 1 125 125 ARG CA C 13 55.998 0.20 . 1 . . . . . 125 ARG CA . 18360 1 388 . 1 1 125 125 ARG CB C 13 30.026 0.20 . 1 . . . . . 125 ARG CB . 18360 1 389 . 1 1 125 125 ARG N N 15 117.605 0.20 . 1 . . . . . 125 ARG N . 18360 1 390 . 1 1 126 126 GLU H H 1 7.744 0.02 . 1 . . . . . 126 GLU H . 18360 1 391 . 1 1 126 126 GLU C C 13 176.125 0.20 . 1 . . . . . 126 GLU CO . 18360 1 392 . 1 1 126 126 GLU CA C 13 56.734 0.20 . 1 . . . . . 126 GLU CA . 18360 1 393 . 1 1 126 126 GLU CB C 13 30.207 0.20 . 1 . . . . . 126 GLU CB . 18360 1 394 . 1 1 126 126 GLU N N 15 119.658 0.20 . 1 . . . . . 126 GLU N . 18360 1 395 . 1 1 127 127 ALA H H 1 7.977 0.02 . 1 . . . . . 127 ALA H . 18360 1 396 . 1 1 127 127 ALA C C 13 176.664 0.20 . 1 . . . . . 127 ALA CO . 18360 1 397 . 1 1 127 127 ALA CA C 13 52.517 0.20 . 1 . . . . . 127 ALA CA . 18360 1 398 . 1 1 127 127 ALA CB C 13 19.029 0.20 . 1 . . . . . 127 ALA CB . 18360 1 399 . 1 1 127 127 ALA N N 15 124.734 0.20 . 1 . . . . . 127 ALA N . 18360 1 400 . 1 1 128 128 LYS H H 1 7.781 0.02 . 1 . . . . . 128 LYS H . 18360 1 401 . 1 1 128 128 LYS CA C 13 57.604 0.20 . 1 . . . . . 128 LYS CA . 18360 1 402 . 1 1 128 128 LYS CB C 13 33.713 0.20 . 1 . . . . . 128 LYS CB . 18360 1 403 . 1 1 128 128 LYS N N 15 126.160 0.20 . 1 . . . . . 128 LYS N . 18360 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 18360 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name . _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 . _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 1 '2D 1H-15N HSQC' . . . 18360 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 18 18 GLY N N 15 . 1 1 18 18 GLY H H 1 0.860650434 0.115525607 . . . 18 G . . 18 G . 18360 1 2 . 1 1 20 20 PHE N N 15 . 1 1 20 20 PHE H H 1 0.833753611 0.023921644 . . . 20 F . . 20 F . 18360 1 3 . 1 1 24 24 ASP N N 15 . 1 1 24 24 ASP H H 1 0.769942257 0.018477469 . . . 24 D . . 24 D . 18360 1 4 . 1 1 25 25 GLU N N 15 . 1 1 25 25 GLU H H 1 0.772539644 0.228441918 . . . 25 E . . 25 E . 18360 1 5 . 1 1 26 26 ASN N N 15 . 1 1 26 26 ASN H H 1 0.784984183 0.035466324 . . . 26 N . . 26 N . 18360 1 6 . 1 1 27 27 VAL N N 15 . 1 1 27 27 VAL H H 1 0.918313594 0.005394726 . . . 27 V . . 27 V . 18360 1 7 . 1 1 28 28 GLY N N 15 . 1 1 28 28 GLY H H 1 0.61126991 0.051136327 . . . 28 G . . 28 G . 18360 1 8 . 1 1 29 29 SER N N 15 . 1 1 29 29 SER H H 1 0.812111086 0.059389211 . . . 29 S . . 29 S . 18360 1 9 . 1 1 30 30 GLY N N 15 . 1 1 30 30 GLY H H 1 0.798537371 0.05491933 . . . 30 G . . 30 G . 18360 1 10 . 1 1 31 31 MET N N 15 . 1 1 31 31 MET H H 1 0.920101628 0.07455833 . . . 31 M . . 31 M . 18360 1 11 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 0.837099632 0.042980463 . . . 32 V . . 32 V . 18360 1 12 . 1 1 33 33 GLY N N 15 . 1 1 33 33 GLY H H 1 0.776108002 0.096141811 . . . 33 G . . 33 G . 18360 1 13 . 1 1 34 34 ALA N N 15 . 1 1 34 34 ALA H H 1 0.673468185 0.105212273 . . . 34 A . . 34 A . 18360 1 14 . 1 1 43 43 LEU N N 15 . 1 1 43 43 LEU H H 1 0.77410561 0.000594265 . . . 43 K . . 43 K . 18360 1 15 . 1 1 44 44 GLN N N 15 . 1 1 44 44 GLN H H 1 0.871638262 0.249606554 . . . 44 Q . . 44 Q . 18360 1 16 . 1 1 45 45 ILE N N 15 . 1 1 45 45 ILE H H 1 0.785579093 0.068652357 . . . 45 I . . 45 I . 18360 1 17 . 1 1 46 46 LYS N N 15 . 1 1 46 46 LYS H H 1 0.755456613 0.035760147 . . . 46 K . . 46 K . 18360 1 18 . 1 1 47 47 VAL N N 15 . 1 1 47 47 VAL H H 1 0.784971499 0.104630139 . . . 47 V . . 47 V . 18360 1 19 . 1 1 48 48 ASN N N 15 . 1 1 48 48 ASN H H 1 0.88086976 0.06637619 . . . 48 N . . 48 N . 18360 1 20 . 1 1 49 49 ASP N N 15 . 1 1 49 49 ASP H H 1 0.792439558 0.265148978 . . . 49 D . . 49 D . 18360 1 21 . 1 1 50 50 GLU N N 15 . 1 1 50 50 GLU H H 1 0.773555391 0.056766478 . . . 50 E . . 50 E . 18360 1 22 . 1 1 51 51 GLY N N 15 . 1 1 51 51 GLY H H 1 0.840031331 0.153511184 . . . 51 G . . 51 G . 18360 1 23 . 1 1 52 52 ILE N N 15 . 1 1 52 52 ILE H H 1 0.781033618 0.019853108 . . . 52 I . . 52 I . 18360 1 24 . 1 1 53 53 ILE N N 15 . 1 1 53 53 ILE H H 1 0.931111135 0.066243415 . . . 53 I . . 53 I . 18360 1 25 . 1 1 54 54 GLU N N 15 . 1 1 54 54 GLU H H 1 0.777690644 0.226016483 . . . 54 E . . 54 E . 18360 1 26 . 1 1 55 55 ASP N N 15 . 1 1 55 55 ASP H H 1 0.803644988 0.03832295 . . . 55 D . . 55 D . 18360 1 27 . 1 1 56 56 ALA N N 15 . 1 1 56 56 ALA H H 1 0.844869243 0.008027343 . . . 56 A . . 56 A . 18360 1 28 . 1 1 57 57 ARG N N 15 . 1 1 57 57 ARG H H 1 0.907134921 0.001898678 . . . 57 R . . 57 R . 18360 1 29 . 1 1 58 58 PHE N N 15 . 1 1 58 58 PHE H H 1 0.816958879 0.123101447 . . . 58 F . . 58 F . 18360 1 30 . 1 1 59 59 LYS N N 15 . 1 1 59 59 LYS H H 1 0.812204028 0.085240182 . . . 59 K . . 59 K . 18360 1 31 . 1 1 74 74 THR N N 15 . 1 1 74 74 THR H H 1 0.996318239 0.010779812 . . . 74 T . . 74 T . 18360 1 32 . 1 1 75 75 GLU N N 15 . 1 1 75 75 GLU H H 1 0.827596127 0.048350572 . . . 75 E . . 75 E . 18360 1 33 . 1 1 76 76 TRP N N 15 . 1 1 76 76 TRP H H 1 0.853011072 0.074665603 . . . 76 W . . 76 W . 18360 1 34 . 1 1 77 77 VAL N N 15 . 1 1 77 77 VAL H H 1 0.862609737 0.055870041 . . . 77 V . . 77 V . 18360 1 35 . 1 1 78 78 LYS N N 15 . 1 1 78 78 LYS H H 1 0.798095027 0.147107618 . . . 78 K . . 78 K . 18360 1 36 . 1 1 79 79 GLY N N 15 . 1 1 79 79 GLY H H 1 0.876922151 0.017115028 . . . 79 G . . 79 G . 18360 1 37 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.81108561 0.093882271 . . . 80 K . . 80 K . 18360 1 38 . 1 1 81 81 SER N N 15 . 1 1 81 81 SER H H 1 0.81266747 0.163564662 . . . 81 S . . 81 S . 18360 1 39 . 1 1 82 82 LEU N N 15 . 1 1 82 82 LEU H H 1 0.828390058 0.022316825 . . . 82 L . . 82 L . 18360 1 40 . 1 1 83 83 ASP N N 15 . 1 1 83 83 ASP H H 1 0.780404658 0.008258874 . . . 83 D . . 83 D . 18360 1 41 . 1 1 84 84 GLU N N 15 . 1 1 84 84 GLU H H 1 0.759181756 0.049843598 . . . 84 E . . 84 E . 18360 1 42 . 1 1 85 85 ALA N N 15 . 1 1 85 85 ALA H H 1 0.776004197 0.076525349 . . . 85 A . . 85 A . 18360 1 43 . 1 1 86 86 GLN N N 15 . 1 1 86 86 GLN H H 1 0.744951009 0.016743671 . . . 86 Q . . 86 Q . 18360 1 44 . 1 1 87 87 ALA N N 15 . 1 1 87 87 ALA H H 1 0.831495041 0.072482701 . . . 87 A . . 87 A . 18360 1 45 . 1 1 88 88 ILE N N 15 . 1 1 88 88 ILE H H 1 0.769835413 0.005945644 . . . 88 I . . 88 I . 18360 1 46 . 1 1 89 89 LYS N N 15 . 1 1 89 89 LYS H H 1 0.788104084 0.000888123 . . . 89 K . . 89 K . 18360 1 47 . 1 1 92 92 ASP N N 15 . 1 1 92 92 ASP H H 1 0.782298915 0.087285222 . . . 92 D . . 92 D . 18360 1 48 . 1 1 93 93 ILE N N 15 . 1 1 93 93 ILE H H 1 0.785909208 0.001411331 . . . 93 I . . 93 I . 18360 1 49 . 1 1 94 94 ALA N N 15 . 1 1 94 94 ALA H H 1 0.814190507 0.066222056 . . . 94 A . . 94 A . 18360 1 50 . 1 1 95 95 GLU N N 15 . 1 1 95 95 GLU H H 1 0.797660833 0.016263901 . . . 95 E . . 95 E . 18360 1 51 . 1 1 96 96 GLU N N 15 . 1 1 96 96 GLU H H 1 0.829236075 0.029324174 . . . 96 E . . 96 E . 18360 1 52 . 1 1 97 97 LEU N N 15 . 1 1 97 97 LEU H H 1 0.758357486 0.07092762 . . . 97 L . . 97 L . 18360 1 53 . 1 1 102 102 VAL N N 15 . 1 1 102 102 VAL H H 1 0.735841996 0.133915161 . . . 102 V . . 102 V . 18360 1 54 . 1 1 103 103 LYS N N 15 . 1 1 103 103 LYS H H 1 0.824508519 0.131757247 . . . 103 K . . 103 K . 18360 1 55 . 1 1 104 104 ILE N N 15 . 1 1 104 104 ILE H H 1 0.796133292 0.001193248 . . . 104 I . . 104 I . 18360 1 56 . 1 1 106 106 CYS N N 15 . 1 1 106 106 CYS H H 1 0.822048151 0.07571622 . . . 106 C . . 106 C . 18360 1 57 . 1 1 108 108 ILE N N 15 . 1 1 108 108 ILE H H 1 0.870835193 0.053457549 . . . 108 I . . 108 I . 18360 1 58 . 1 1 109 109 LEU N N 15 . 1 1 109 109 LEU H H 1 0.822586401 0.246218446 . . . 109 L . . 109 L . 18360 1 59 . 1 1 110 110 ALA N N 15 . 1 1 110 110 ALA H H 1 0.841991558 0.100982617 . . . 110 A . . 110 A . 18360 1 60 . 1 1 111 111 ALA N N 15 . 1 1 111 111 ALA H H 1 0.793962391 0.04031784 . . . 111 E . . 111 E . 18360 1 61 . 1 1 112 112 ASP N N 15 . 1 1 112 112 ASP H H 1 0.912380271 0.044810868 . . . 112 D . . 112 D . 18360 1 62 . 1 1 113 113 ALA N N 15 . 1 1 113 113 ALA H H 1 0.898395294 0.099861693 . . . 113 A . . 113 A . 18360 1 63 . 1 1 114 114 ILE N N 15 . 1 1 114 114 ILE H H 1 0.831453617 0.035567295 . . . 114 I . . 114 I . 18360 1 64 . 1 1 116 116 ALA N N 15 . 1 1 116 116 ALA H H 1 0.843014512 0.05079613 . . . 116 A . . 116 A . 18360 1 65 . 1 1 117 117 ALA N N 15 . 1 1 117 117 ALA H H 1 0.865401015 0.007182316 . . . 117 A . . 117 A . 18360 1 66 . 1 1 118 118 ILE N N 15 . 1 1 118 118 ILE H H 1 0.764895259 0.038054137 . . . 118 I . . 118 I . 18360 1 67 . 1 1 119 119 ALA N N 15 . 1 1 119 119 ALA H H 1 0.869165458 0.024469688 . . . 119 A . . 119 A . 18360 1 68 . 1 1 120 120 ASP N N 15 . 1 1 120 120 ASP H H 1 0.81754082 0.038381642 . . . 120 D . . 120 D . 18360 1 69 . 1 1 121 121 TYR N N 15 . 1 1 121 121 TYR H H 1 0.895332167 0.054915795 . . . 121 Y . . 121 Y . 18360 1 70 . 1 1 122 122 LYS N N 15 . 1 1 122 122 LYS H H 1 0.876332831 0.169549864 . . . 122 K . . 122 K . 18360 1 71 . 1 1 123 123 SER N N 15 . 1 1 123 123 SER H H 1 0.815448298 0.021316437 . . . 123 S . . 123 S . 18360 1 72 . 1 1 124 124 LYS N N 15 . 1 1 124 124 LYS H H 1 0.852533108 0.039380173 . . . 124 K . . 124 K . 18360 1 73 . 1 1 125 125 ARG N N 15 . 1 1 125 125 ARG H H 1 0.73084208 0.080995 . . . 125 R . . 125 R . 18360 1 74 . 1 1 126 126 GLU N N 15 . 1 1 126 126 GLU H H 1 0.669088057 0.05396376 . . . 126 E . . 126 E . 18360 1 75 . 1 1 127 127 ALA N N 15 . 1 1 127 127 ALA H H 1 0.39337199 0.31809117 . . . 127 A . . 127 A . 18360 1 76 . 1 1 128 128 LYS N N 15 . 1 1 128 128 LYS H H 1 -0.175199738 0.523261567 . . . 128 K . . 128 K . 18360 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 18360 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name . _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 Sz _Heteronucl_T1_list.T1_val_units s _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 1 '2D 1H-15N HSQC' . . . 18360 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 18 18 GLY N N 15 0.05342 0.00129 . . 18 G . 18360 1 2 . 1 1 20 20 PHE N N 15 0.06284 0.00303 . . 20 F . 18360 1 3 . 1 1 24 24 ASP N N 15 0.06265 0.00133 . . 24 D . 18360 1 4 . 1 1 25 25 GLU N N 15 0.0454 0.00256 . . 25 E . 18360 1 5 . 1 1 26 26 ASN N N 15 0.06395 0.00155 . . 26 N . 18360 1 6 . 1 1 27 27 VAL N N 15 0.06018 0.000633 . . 27 V . 18360 1 7 . 1 1 28 28 GLY N N 15 0.06227 0.00241 . . 28 G . 18360 1 8 . 1 1 29 29 SER N N 15 0.05476 0.00066 . . 29 S . 18360 1 9 . 1 1 30 30 GLY N N 15 0.06038 0.00136 . . 30 G . 18360 1 10 . 1 1 31 31 MET N N 15 0.06248 0.00102 . . 31 M . 18360 1 11 . 1 1 32 32 VAL N N 15 0.05524 0.00114 . . 32 V . 18360 1 12 . 1 1 33 33 GLY N N 15 0.06458 0.0011 . . 33 G . 18360 1 13 . 1 1 34 34 ALA N N 15 0.08133 0.00121 . . 34 A . 18360 1 14 . 1 1 43 43 LEU N N 15 0.06072 0.00077 . . 43 K . 18360 1 15 . 1 1 44 44 GLN N N 15 0.04041 0.0025 . . 44 Q . 18360 1 16 . 1 1 45 45 ILE N N 15 0.05861 0.00138 . . 45 I . 18360 1 17 . 1 1 46 46 LYS N N 15 0.06327 0.00151 . . 46 K . 18360 1 18 . 1 1 47 47 VAL N N 15 0.06533 0.00173 . . 47 V . 18360 1 19 . 1 1 48 48 ASN N N 15 0.06388 0.00257 . . 48 N . 18360 1 20 . 1 1 50 50 GLU N N 15 0.06725 0.00133 . . 50 E . 18360 1 21 . 1 1 51 51 GLY N N 15 0.06626 0.00136 . . 51 G . 18360 1 22 . 1 1 52 52 ILE N N 15 0.06411 0.00131 . . 52 I . 18360 1 23 . 1 1 53 53 ILE N N 15 0.06078 0.00264 . . 53 I . 18360 1 24 . 1 1 54 54 GLU N N 15 0.06405 0.00148 . . 54 E . 18360 1 25 . 1 1 55 55 ASP N N 15 0.06293 0.00084 . . 55 D . 18360 1 26 . 1 1 56 56 ALA N N 15 0.06581 0.0011 . . 56 A . 18360 1 27 . 1 1 57 57 ARG N N 15 0.06377 0.00146 . . 57 R . 18360 1 28 . 1 1 58 58 PHE N N 15 0.05061 0.0018 . . 58 F . 18360 1 29 . 1 1 59 59 LYS N N 15 0.05587 0.0019 . . 59 K . 18360 1 30 . 1 1 74 74 THR N N 15 0.05124 0.000657 . . 74 T . 18360 1 31 . 1 1 75 75 GLU N N 15 0.05763 0.00134 . . 75 E . 18360 1 32 . 1 1 76 76 TRP N N 15 0.05018 0.00241 . . 76 W . 18360 1 33 . 1 1 77 77 VAL N N 15 0.04962 0.000232 . . 77 V . 18360 1 34 . 1 1 78 78 LYS N N 15 0.05708 0.000661 . . 78 K . 18360 1 35 . 1 1 79 79 GLY N N 15 0.06008 0.0015 . . 79 G . 18360 1 36 . 1 1 80 80 LYS N N 15 0.05543 0.00145 . . 80 K . 18360 1 37 . 1 1 81 81 SER N N 15 0.06385 0.00107 . . 81 S . 18360 1 38 . 1 1 82 82 LEU N N 15 0.05845 0.000599 . . 82 L . 18360 1 39 . 1 1 83 83 ASP N N 15 0.06313 0.00156 . . 83 D . 18360 1 40 . 1 1 84 84 GLU N N 15 0.06403 0.000666 . . 84 E . 18360 1 41 . 1 1 85 85 ALA N N 15 0.05881 0.00041 . . 85 A . 18360 1 42 . 1 1 86 86 GLN N N 15 0.06044 0.00102 . . 86 Q . 18360 1 43 . 1 1 87 87 ALA N N 15 0.06194 0.00063 . . 87 A . 18360 1 44 . 1 1 88 88 ILE N N 15 0.06318 0.000564 . . 88 I . 18360 1 45 . 1 1 89 89 LYS N N 15 0.06955 0.00123 . . 89 K . 18360 1 46 . 1 1 92 92 ASP N N 15 0.06161 0.00136 . . 92 D . 18360 1 47 . 1 1 93 93 ILE N N 15 0.05898 0.00995 . . 93 I . 18360 1 48 . 1 1 94 94 ALA N N 15 0.05452 0.00173 . . 94 A . 18360 1 49 . 1 1 95 95 GLU N N 15 0.05852 0.000956 . . 95 E . 18360 1 50 . 1 1 96 96 GLU N N 15 0.06055 0.000655 . . 96 E . 18360 1 51 . 1 1 97 97 LEU N N 15 0.05683 0.0018 . . 97 L . 18360 1 52 . 1 1 102 102 VAL N N 15 0.04312 0.00208 . . 102 V . 18360 1 53 . 1 1 103 103 LYS N N 15 0.05141 0.00171 . . 103 K . 18360 1 54 . 1 1 104 104 ILE N N 15 0.05689 0.002 . . 104 I . 18360 1 55 . 1 1 106 106 CYS N N 15 0.05253 0.00241 . . 106 C . 18360 1 56 . 1 1 108 108 ILE N N 15 0.04081 0.00369 . . 108 I . 18360 1 57 . 1 1 109 109 LEU N N 15 0.04655 0.00209 . . 109 L . 18360 1 58 . 1 1 110 110 ALA N N 15 0.05145 0.000919 . . 110 A . 18360 1 59 . 1 1 111 111 ALA N N 15 0.05635 0.000215 . . 111 E . 18360 1 60 . 1 1 112 112 ASP N N 15 0.05428 0.00114 . . 112 D . 18360 1 61 . 1 1 113 113 ALA N N 15 0.05696 0.000992 . . 113 A . 18360 1 62 . 1 1 114 114 ILE N N 15 0.05437 0.000764 . . 114 I . 18360 1 63 . 1 1 116 116 ALA N N 15 0.05766 0.000641 . . 116 A . 18360 1 64 . 1 1 117 117 ALA N N 15 0.06106 0.000846 . . 117 A . 18360 1 65 . 1 1 118 118 ILE N N 15 0.05624 0.00185 . . 118 I . 18360 1 66 . 1 1 119 119 ALA N N 15 0.05704 0.000795 . . 119 A . 18360 1 67 . 1 1 120 120 ASP N N 15 0.05625 0.00125 . . 120 D . 18360 1 68 . 1 1 121 121 TYR N N 15 0.05609 0.000774 . . 121 Y . 18360 1 69 . 1 1 122 122 LYS N N 15 0.05657 0.00103 . . 122 K . 18360 1 70 . 1 1 123 123 SER N N 15 0.05916 0.000819 . . 123 S . 18360 1 71 . 1 1 124 124 LYS N N 15 0.06147 0.000724 . . 124 K . 18360 1 72 . 1 1 125 125 ARG N N 15 0.06917 0.00174 . . 125 R . 18360 1 73 . 1 1 126 126 GLU N N 15 0.09277 0.00111 . . 126 E . 18360 1 74 . 1 1 127 127 ALA N N 15 0.1697 0.00277 . . 127 A . 18360 1 75 . 1 1 128 128 LYS N N 15 0.3377 0.00465 . . 128 K . 18360 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 18360 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name . _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 S(+,-) _Heteronucl_T2_list.T2_val_units s _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 1 '2D 1H-15N HSQC' . . . 18360 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 18 18 GLY N N 15 0.05342 0.00129 . . . . 18 G . 18360 1 2 . 1 1 20 20 PHE N N 15 0.06284 0.00303 . . . . 20 F . 18360 1 3 . 1 1 24 24 ASP N N 15 0.06265 0.00133 . . . . 24 D . 18360 1 4 . 1 1 25 25 GLU N N 15 0.0454 0.00256 . . . . 25 E . 18360 1 5 . 1 1 26 26 ASN N N 15 0.06395 0.00155 . . . . 26 N . 18360 1 6 . 1 1 27 27 VAL N N 15 0.06018 0.000633 . . . . 27 V . 18360 1 7 . 1 1 28 28 GLY N N 15 0.06227 0.00241 . . . . 28 G . 18360 1 8 . 1 1 29 29 SER N N 15 0.05476 0.00066 . . . . 29 S . 18360 1 9 . 1 1 30 30 GLY N N 15 0.06038 0.00136 . . . . 30 G . 18360 1 10 . 1 1 31 31 MET N N 15 0.06248 0.00102 . . . . 31 M . 18360 1 11 . 1 1 32 32 VAL N N 15 0.05524 0.00114 . . . . 32 V . 18360 1 12 . 1 1 33 33 GLY N N 15 0.06458 0.0011 . . . . 33 G . 18360 1 13 . 1 1 34 34 ALA N N 15 0.08133 0.00121 . . . . 34 A . 18360 1 14 . 1 1 43 43 LEU N N 15 0.06072 0.00077 . . . . 43 K . 18360 1 15 . 1 1 44 44 GLN N N 15 0.04041 0.0025 . . . . 44 Q . 18360 1 16 . 1 1 45 45 ILE N N 15 0.05861 0.00138 . . . . 45 I . 18360 1 17 . 1 1 46 46 LYS N N 15 0.06327 0.00151 . . . . 46 K . 18360 1 18 . 1 1 47 47 VAL N N 15 0.06533 0.00173 . . . . 47 V . 18360 1 19 . 1 1 48 48 ASN N N 15 0.06388 0.00257 . . . . 48 N . 18360 1 20 . 1 1 50 50 GLU N N 15 0.06725 0.00133 . . . . 50 E . 18360 1 21 . 1 1 51 51 GLY N N 15 0.06626 0.00136 . . . . 51 G . 18360 1 22 . 1 1 52 52 ILE N N 15 0.06411 0.00131 . . . . 52 I . 18360 1 23 . 1 1 53 53 ILE N N 15 0.06078 0.00264 . . . . 53 I . 18360 1 24 . 1 1 54 54 GLU N N 15 0.06405 0.00148 . . . . 54 E . 18360 1 25 . 1 1 55 55 ASP N N 15 0.06293 0.00084 . . . . 55 D . 18360 1 26 . 1 1 56 56 ALA N N 15 0.06581 0.0011 . . . . 56 A . 18360 1 27 . 1 1 57 57 ARG N N 15 0.06377 0.00146 . . . . 57 R . 18360 1 28 . 1 1 58 58 PHE N N 15 0.05061 0.0018 . . . . 58 F . 18360 1 29 . 1 1 59 59 LYS N N 15 0.05587 0.0019 . . . . 59 K . 18360 1 30 . 1 1 74 74 THR N N 15 0.05124 0.000657 . . . . 74 T . 18360 1 31 . 1 1 75 75 GLU N N 15 0.05763 0.00134 . . . . 75 E . 18360 1 32 . 1 1 76 76 TRP N N 15 0.05018 0.00241 . . . . 76 W . 18360 1 33 . 1 1 77 77 VAL N N 15 0.04962 0.000232 . . . . 77 V . 18360 1 34 . 1 1 78 78 LYS N N 15 0.05708 0.000661 . . . . 78 K . 18360 1 35 . 1 1 79 79 GLY N N 15 0.06008 0.0015 . . . . 79 G . 18360 1 36 . 1 1 80 80 LYS N N 15 0.05543 0.00145 . . . . 80 K . 18360 1 37 . 1 1 81 81 SER N N 15 0.06385 0.00107 . . . . 81 S . 18360 1 38 . 1 1 82 82 LEU N N 15 0.05845 0.000599 . . . . 82 L . 18360 1 39 . 1 1 83 83 ASP N N 15 0.06313 0.00156 . . . . 83 D . 18360 1 40 . 1 1 84 84 GLU N N 15 0.06403 0.000666 . . . . 84 E . 18360 1 41 . 1 1 85 85 ALA N N 15 0.05881 0.00041 . . . . 85 A . 18360 1 42 . 1 1 86 86 GLN N N 15 0.06044 0.00102 . . . . 86 Q . 18360 1 43 . 1 1 87 87 ALA N N 15 0.06194 0.00063 . . . . 87 A . 18360 1 44 . 1 1 88 88 ILE N N 15 0.06318 0.000564 . . . . 88 I . 18360 1 45 . 1 1 89 89 LYS N N 15 0.06955 0.00123 . . . . 89 K . 18360 1 46 . 1 1 92 92 ASP N N 15 0.06161 0.00136 . . . . 92 D . 18360 1 47 . 1 1 93 93 ILE N N 15 0.05898 0.00995 . . . . 93 I . 18360 1 48 . 1 1 94 94 ALA N N 15 0.05452 0.00173 . . . . 94 A . 18360 1 49 . 1 1 95 95 GLU N N 15 0.05852 0.000956 . . . . 95 E . 18360 1 50 . 1 1 96 96 GLU N N 15 0.06055 0.000655 . . . . 96 E . 18360 1 51 . 1 1 97 97 LEU N N 15 0.05683 0.0018 . . . . 97 L . 18360 1 52 . 1 1 102 102 VAL N N 15 0.04312 0.00208 . . . . 102 V . 18360 1 53 . 1 1 103 103 LYS N N 15 0.05141 0.00171 . . . . 103 K . 18360 1 54 . 1 1 104 104 ILE N N 15 0.05689 0.002 . . . . 104 I . 18360 1 55 . 1 1 106 106 CYS N N 15 0.05253 0.00241 . . . . 106 C . 18360 1 56 . 1 1 108 108 ILE N N 15 0.04081 0.00369 . . . . 108 I . 18360 1 57 . 1 1 109 109 LEU N N 15 0.04655 0.00209 . . . . 109 L . 18360 1 58 . 1 1 110 110 ALA N N 15 0.05145 0.000919 . . . . 110 A . 18360 1 59 . 1 1 111 111 ALA N N 15 0.05635 0.000215 . . . . 111 E . 18360 1 60 . 1 1 112 112 ASP N N 15 0.05428 0.00114 . . . . 112 D . 18360 1 61 . 1 1 113 113 ALA N N 15 0.05696 0.000992 . . . . 113 A . 18360 1 62 . 1 1 114 114 ILE N N 15 0.05437 0.000764 . . . . 114 I . 18360 1 63 . 1 1 116 116 ALA N N 15 0.05766 0.000641 . . . . 116 A . 18360 1 64 . 1 1 117 117 ALA N N 15 0.06106 0.000846 . . . . 117 A . 18360 1 65 . 1 1 118 118 ILE N N 15 0.05624 0.00185 . . . . 118 I . 18360 1 66 . 1 1 119 119 ALA N N 15 0.05704 0.000795 . . . . 119 A . 18360 1 67 . 1 1 120 120 ASP N N 15 0.05625 0.00125 . . . . 120 D . 18360 1 68 . 1 1 121 121 TYR N N 15 0.05609 0.000774 . . . . 121 Y . 18360 1 69 . 1 1 122 122 LYS N N 15 0.05657 0.00103 . . . . 122 K . 18360 1 70 . 1 1 123 123 SER N N 15 0.05916 0.000819 . . . . 123 S . 18360 1 71 . 1 1 124 124 LYS N N 15 0.06147 0.000724 . . . . 124 K . 18360 1 72 . 1 1 125 125 ARG N N 15 0.06917 0.00174 . . . . 125 R . 18360 1 73 . 1 1 126 126 GLU N N 15 0.09277 0.00111 . . . . 126 E . 18360 1 74 . 1 1 127 127 ALA N N 15 0.1697 0.00277 . . . . 127 A . 18360 1 75 . 1 1 128 128 LYS N N 15 0.3377 0.00465 . . . . 128 K . 18360 1 stop_ save_