data_6288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6288 _Entry.Title ; SOLUTION NMR STRUCTURE OF NTX-1, A LONG NEUROTOXIN FROM THE VENOM OF THE ASIAN COBRA, 20 STRUCTURES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-12 _Entry.Accession_date 2004-08-12 _Entry.Last_release_date 2005-01-03 _Entry.Original_release_date 2005-01-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Mohammad Sarbolouki . N. . 6288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6288 coupling_constants 1 6288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 428 6288 'coupling constants' 21 6288 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2005-01-03 2004-08-12 original author . 6288 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6288 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15606783 _Citation.Full_citation . _Citation.Title ; Solution structure of long neurotoxin NTX-1 from the venom of Naja naja oxiana by 2D-NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 271 _Citation.Journal_issue 23-24 _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 4950 _Citation.Page_last 4957 _Citation.Year 2004 _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 M. Talebzadeh-Farooji . . . 6288 1 2 M. Amininasab . . . 6288 1 3 M. Elmi . M. . 6288 1 4 H. Naderi-Manesh . . . 6288 1 5 Mohammad Sarbolouki . N. . 6288 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'long neurotoxin' 6288 1 venom 6288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NTX-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NTX-1 _Assembly.Entry_ID 6288 _Assembly.ID 1 _Assembly.Name 'Neurotoxin I' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6288 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Neurotoxin I' 1 $NTX-1 . . . native . . . . . 6288 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 3 3 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 6288 1 2 disulfide single . 1 . . CYS 15 15 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . 6288 1 3 disulfide single . 1 . . CYS 28 28 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 6288 1 4 disulfide single . 1 . . CYS 47 47 SG . 1 . 1 CYS 58 58 SG . . . . . . . . . . 6288 1 5 disulfide single . 1 . . CYS 59 59 SG . 1 . 1 CYS 64 64 SG . . . . . . . . . . 6288 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . swiss-prot P01382 . . . . . . 6288 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neurotoxin I' system 6288 1 NTX-1 abbreviation 6288 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Produces peripheral paralysis by blocking neuromuscular transmission at the postsynaptic site. Binds to muscular and neuronal (only alpha-7 alpha-8 alpha-9) nicotinic acetylcholine receptors (By similarity). ; 6288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NTX-1 _Entity.Sf_category entity _Entity.Sf_framecode NTX-1 _Entity.Entry_ID 6288 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neurotoxin I' _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 ; ITCYKTPIPITSETCAPGQN LCYTKTWCDAWCGSRGKVIE LGCAATCPTVESYQDIKCCS TDDCNPHPKQKRP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8031 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1NTN . "The Crystal Structure Of Neurotoxin-I From Naja Naja Oxiana At 1.9 Angstroms Resolution" . . . . . 100.00 72 97.26 98.63 2.36e-41 . . . . 6288 1 2 no PDB 1W6B . "Solution Nmr Structure Of A Long Neurotoxin From The Venom Of The Asian Cobra, 20 Structures" . . . . . 100.00 73 100.00 100.00 1.73e-44 . . . . 6288 1 3 no SP P01382 . "RecName: Full=Alpha-elapitoxin-Nno2a; Short=Alpha-EPTX-Nno2a; AltName: Full=Long neurotoxin 1; AltName: Full=Neurotoxin I; AltN" . . . . . 100.00 73 100.00 100.00 1.73e-44 . . . . 6288 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neurotoxin I' common 6288 1 NTX-1 abbreviation 6288 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 5 ILE . 6288 1 2 6 THR . 6288 1 3 7 CYS . 6288 1 4 8 TYR . 6288 1 5 9 LYS . 6288 1 6 10 THR . 6288 1 7 11 PRO . 6288 1 8 12 ILE . 6288 1 9 13 PRO . 6288 1 10 14 ILE . 6288 1 11 15 THR . 6288 1 12 16 SER . 6288 1 13 17 GLU . 6288 1 14 18 THR . 6288 1 15 19 CYS . 6288 1 16 20 ALA . 6288 1 17 21 PRO . 6288 1 18 22 GLY . 6288 1 19 23 GLN . 6288 1 20 24 ASN . 6288 1 21 25 LEU . 6288 1 22 26 CYS . 6288 1 23 27 TYR . 6288 1 24 28 THR . 6288 1 25 29 LYS . 6288 1 26 30 THR . 6288 1 27 31 TRP . 6288 1 28 32 CYS . 6288 1 29 33 ASP . 6288 1 30 34 ALA . 6288 1 31 35 TRP . 6288 1 32 36 CYS . 6288 1 33 37 GLY . 6288 1 34 38 SER . 6288 1 35 39 ARG . 6288 1 36 40 GLY . 6288 1 37 41 LYS . 6288 1 38 42 VAL . 6288 1 39 43 ILE . 6288 1 40 44 GLU . 6288 1 41 45 LEU . 6288 1 42 46 GLY . 6288 1 43 47 CYS . 6288 1 44 48 ALA . 6288 1 45 49 ALA . 6288 1 46 50 THR . 6288 1 47 51 CYS . 6288 1 48 52 PRO . 6288 1 49 53 THR . 6288 1 50 54 VAL . 6288 1 51 55 GLU . 6288 1 52 56 SER . 6288 1 53 57 TYR . 6288 1 54 58 GLN . 6288 1 55 59 ASP . 6288 1 56 60 ILE . 6288 1 57 61 LYS . 6288 1 58 62 CYS . 6288 1 59 63 CYS . 6288 1 60 64 SER . 6288 1 61 65 THR . 6288 1 62 66 ASP . 6288 1 63 67 ASP . 6288 1 64 68 CYS . 6288 1 65 69 ASN . 6288 1 66 70 PRO . 6288 1 67 71 HIS . 6288 1 68 72 PRO . 6288 1 69 73 LYS . 6288 1 70 74 GLN . 6288 1 71 75 LYS . 6288 1 72 76 ARG . 6288 1 73 77 PRO . 6288 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 . ILE 1 1 6288 1 . THR 2 2 6288 1 . CYS 3 3 6288 1 . TYR 4 4 6288 1 . LYS 5 5 6288 1 . THR 6 6 6288 1 . PRO 7 7 6288 1 . ILE 8 8 6288 1 . PRO 9 9 6288 1 . ILE 10 10 6288 1 . THR 11 11 6288 1 . SER 12 12 6288 1 . GLU 13 13 6288 1 . THR 14 14 6288 1 . CYS 15 15 6288 1 . ALA 16 16 6288 1 . PRO 17 17 6288 1 . GLY 18 18 6288 1 . GLN 19 19 6288 1 . ASN 20 20 6288 1 . LEU 21 21 6288 1 . CYS 22 22 6288 1 . TYR 23 23 6288 1 . THR 24 24 6288 1 . LYS 25 25 6288 1 . THR 26 26 6288 1 . TRP 27 27 6288 1 . CYS 28 28 6288 1 . ASP 29 29 6288 1 . ALA 30 30 6288 1 . TRP 31 31 6288 1 . CYS 32 32 6288 1 . GLY 33 33 6288 1 . SER 34 34 6288 1 . ARG 35 35 6288 1 . GLY 36 36 6288 1 . LYS 37 37 6288 1 . VAL 38 38 6288 1 . ILE 39 39 6288 1 . GLU 40 40 6288 1 . LEU 41 41 6288 1 . GLY 42 42 6288 1 . CYS 43 43 6288 1 . ALA 44 44 6288 1 . ALA 45 45 6288 1 . THR 46 46 6288 1 . CYS 47 47 6288 1 . PRO 48 48 6288 1 . THR 49 49 6288 1 . VAL 50 50 6288 1 . GLU 51 51 6288 1 . SER 52 52 6288 1 . TYR 53 53 6288 1 . GLN 54 54 6288 1 . ASP 55 55 6288 1 . ILE 56 56 6288 1 . LYS 57 57 6288 1 . CYS 58 58 6288 1 . CYS 59 59 6288 1 . SER 60 60 6288 1 . THR 61 61 6288 1 . ASP 62 62 6288 1 . ASP 63 63 6288 1 . CYS 64 64 6288 1 . ASN 65 65 6288 1 . PRO 66 66 6288 1 . HIS 67 67 6288 1 . PRO 68 68 6288 1 . LYS 69 69 6288 1 . GLN 70 70 6288 1 . LYS 71 71 6288 1 . ARG 72 72 6288 1 . PRO 73 73 6288 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 6288 _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 $NTX-1 . 35670 organism . 'Naja naja' 'Asian Cobra' . . Eukaryota Metazoa Naja naja oxiana . . . . . . . . . . . . 'venom gland' . . . . . . . 6288 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 6288 _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 $NTX-1 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6288 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6288 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neurotoxin I' . . . 1 $NTX-1 . . 3.0 . . mM . . . . 6288 1 stop_ save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode EX-cond_1 _Sample_condition_list.Entry_ID 6288 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.2 0.2 pH 6288 1 temperature 293 1 K 6288 1 stop_ save_ ############################ # Computer software used # ############################ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 6288 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID assignment 6288 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6288 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6288 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 6288 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 6288 _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 'H1-H1 TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6288 1 2 'H1-H1 COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6288 1 3 'H1-C13 HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6288 1 4 'H1-H1 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $EX-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6288 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6288 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'H1-H1 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 $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Xeasy _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6288 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 'H1-H1 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 $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Xeasy _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6288 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'H1-C13 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 $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Xeasy _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6288 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'H1-H1 NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 1 _NMR_spec_expt.Software_label $Xeasy _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6288 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6288 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6288 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $EX-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6288 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 1 1 ILE HA H 1 4.259 0.006 . . . . . . . . . . 6288 1 2 . 1 1 1 1 ILE HB H 1 1.881 0.004 . . . . . . . . . . 6288 1 3 . 1 1 1 1 ILE HG21 H 1 0.837 0.004 . . . . . . . . . . 6288 1 4 . 1 1 1 1 ILE HG22 H 1 0.837 0.004 . . . . . . . . . . 6288 1 5 . 1 1 1 1 ILE HG23 H 1 0.837 0.004 . . . . . . . . . . 6288 1 6 . 1 1 1 1 ILE HG12 H 1 1.236 0.006 . . . . . . . . . . 6288 1 7 . 1 1 1 1 ILE HG13 H 1 1.491 0.007 . . . . . . . . . . 6288 1 8 . 1 1 1 1 ILE HD11 H 1 0.669 0.003 . . . . . . . . . . 6288 1 9 . 1 1 1 1 ILE HD12 H 1 0.669 0.003 . . . . . . . . . . 6288 1 10 . 1 1 1 1 ILE HD13 H 1 0.669 0.003 . . . . . . . . . . 6288 1 11 . 1 1 2 2 THR H H 1 7.625 0.005 . . . . . . . . . . 6288 1 12 . 1 1 2 2 THR HA H 1 5.126 0.005 . . . . . . . . . . 6288 1 13 . 1 1 2 2 THR HB H 1 3.612 0.008 . . . . . . . . . . 6288 1 14 . 1 1 2 2 THR HG21 H 1 0.901 0.005 . . . . . . . . . . 6288 1 15 . 1 1 2 2 THR HG22 H 1 0.901 0.005 . . . . . . . . . . 6288 1 16 . 1 1 2 2 THR HG23 H 1 0.901 0.005 . . . . . . . . . . 6288 1 17 . 1 1 3 3 CYS H H 1 8.512 0.004 . . . . . . . . . . 6288 1 18 . 1 1 3 3 CYS HA H 1 5.005 0.003 . . . . . . . . . . 6288 1 19 . 1 1 3 3 CYS HB2 H 1 2.395 0.003 . . . . . . . . . . 6288 1 20 . 1 1 3 3 CYS HB3 H 1 3.022 0.004 . . . . . . . . . . 6288 1 21 . 1 1 4 4 TYR H H 1 9.156 0.007 . . . . . . . . . . 6288 1 22 . 1 1 4 4 TYR HA H 1 4.927 0.008 . . . . . . . . . . 6288 1 23 . 1 1 4 4 TYR HB2 H 1 2.547 0.003 . . . . . . . . . . 6288 1 24 . 1 1 4 4 TYR HB3 H 1 2.713 0.002 . . . . . . . . . . 6288 1 25 . 1 1 4 4 TYR HD1 H 1 6.755 0.004 . . . . . . . . . . 6288 1 26 . 1 1 5 5 LYS H H 1 8.608 0.005 . . . . . . . . . . 6288 1 27 . 1 1 5 5 LYS HA H 1 4.940 0.006 . . . . . . . . . . 6288 1 28 . 1 1 5 5 LYS HB2 H 1 1.755 0.004 . . . . . . . . . . 6288 1 29 . 1 1 5 5 LYS HB3 H 1 1.915 0.003 . . . . . . . . . . 6288 1 30 . 1 1 5 5 LYS HG2 H 1 1.493 0.005 . . . . . . . . . . 6288 1 31 . 1 1 5 5 LYS HD2 H 1 1.658 0.001 . . . . . . . . . . 6288 1 32 . 1 1 6 6 THR H H 1 7.827 0.002 . . . . . . . . . . 6288 1 33 . 1 1 6 6 THR HA H 1 4.387 0.002 . . . . . . . . . . 6288 1 34 . 1 1 6 6 THR HG21 H 1 1.307 0.004 . . . . . . . . . . 6288 1 35 . 1 1 6 6 THR HG22 H 1 1.307 0.004 . . . . . . . . . . 6288 1 36 . 1 1 6 6 THR HG23 H 1 1.307 0.004 . . . . . . . . . . 6288 1 37 . 1 1 7 7 PRO HA H 1 4.757 0.003 . . . . . . . . . . 6288 1 38 . 1 1 7 7 PRO HB2 H 1 2.302 0.005 . . . . . . . . . . 6288 1 39 . 1 1 7 7 PRO HB3 H 1 2.530 0.006 . . . . . . . . . . 6288 1 40 . 1 1 7 7 PRO HG2 H 1 1.796 0.004 . . . . . . . . . . 6288 1 41 . 1 1 7 7 PRO HG3 H 1 1.954 0.004 . . . . . . . . . . 6288 1 42 . 1 1 7 7 PRO HD2 H 1 3.584 0.004 . . . . . . . . . . 6288 1 43 . 1 1 7 7 PRO HD3 H 1 3.666 0.007 . . . . . . . . . . 6288 1 44 . 1 1 8 8 ILE H H 1 7.838 0.003 . . . . . . . . . . 6288 1 45 . 1 1 8 8 ILE HA H 1 4.196 0.004 . . . . . . . . . . 6288 1 46 . 1 1 8 8 ILE HB H 1 1.853 0.007 . . . . . . . . . . 6288 1 47 . 1 1 8 8 ILE HG21 H 1 1.013 0.004 . . . . . . . . . . 6288 1 48 . 1 1 8 8 ILE HG22 H 1 1.013 0.004 . . . . . . . . . . 6288 1 49 . 1 1 8 8 ILE HG23 H 1 1.013 0.004 . . . . . . . . . . 6288 1 50 . 1 1 8 8 ILE HG12 H 1 1.257 0.005 . . . . . . . . . . 6288 1 51 . 1 1 8 8 ILE HG13 H 1 1.612 0.005 . . . . . . . . . . 6288 1 52 . 1 1 8 8 ILE HD11 H 1 0.900 0.002 . . . . . . . . . . 6288 1 53 . 1 1 8 8 ILE HD12 H 1 0.900 0.002 . . . . . . . . . . 6288 1 54 . 1 1 8 8 ILE HD13 H 1 0.900 0.002 . . . . . . . . . . 6288 1 55 . 1 1 9 9 PRO HA H 1 4.575 0.004 . . . . . . . . . . 6288 1 56 . 1 1 9 9 PRO HB2 H 1 2.081 0.004 . . . . . . . . . . 6288 1 57 . 1 1 9 9 PRO HB3 H 1 2.352 0.003 . . . . . . . . . . 6288 1 58 . 1 1 9 9 PRO HG2 H 1 1.839 0.006 . . . . . . . . . . 6288 1 59 . 1 1 9 9 PRO HG3 H 1 1.897 0.000 . . . . . . . . . . 6288 1 60 . 1 1 9 9 PRO HD3 H 1 2.345 0.000 . . . . . . . . . . 6288 1 61 . 1 1 9 9 PRO HD2 H 1 3.616 0.004 . . . . . . . . . . 6288 1 62 . 1 1 10 10 ILE H H 1 8.589 0.005 . . . . . . . . . . 6288 1 63 . 1 1 10 10 ILE HA H 1 4.283 0.006 . . . . . . . . . . 6288 1 64 . 1 1 10 10 ILE HB H 1 1.747 0.005 . . . . . . . . . . 6288 1 65 . 1 1 10 10 ILE HG21 H 1 0.889 0.004 . . . . . . . . . . 6288 1 66 . 1 1 10 10 ILE HG22 H 1 0.889 0.004 . . . . . . . . . . 6288 1 67 . 1 1 10 10 ILE HG23 H 1 0.889 0.004 . . . . . . . . . . 6288 1 68 . 1 1 10 10 ILE HG12 H 1 1.015 0.004 . . . . . . . . . . 6288 1 69 . 1 1 10 10 ILE HG13 H 1 1.194 0.002 . . . . . . . . . . 6288 1 70 . 1 1 10 10 ILE HD11 H 1 0.699 0.005 . . . . . . . . . . 6288 1 71 . 1 1 10 10 ILE HD12 H 1 0.699 0.005 . . . . . . . . . . 6288 1 72 . 1 1 10 10 ILE HD13 H 1 0.699 0.005 . . . . . . . . . . 6288 1 73 . 1 1 11 11 THR H H 1 7.944 0.005 . . . . . . . . . . 6288 1 74 . 1 1 11 11 THR HA H 1 4.806 0.000 . . . . . . . . . . 6288 1 75 . 1 1 11 11 THR HB H 1 4.236 0.006 . . . . . . . . . . 6288 1 76 . 1 1 11 11 THR HG21 H 1 1.280 0.004 . . . . . . . . . . 6288 1 77 . 1 1 11 11 THR HG22 H 1 1.280 0.004 . . . . . . . . . . 6288 1 78 . 1 1 11 11 THR HG23 H 1 1.280 0.004 . . . . . . . . . . 6288 1 79 . 1 1 12 12 SER H H 1 8.519 0.005 . . . . . . . . . . 6288 1 80 . 1 1 12 12 SER HA H 1 4.808 0.002 . . . . . . . . . . 6288 1 81 . 1 1 12 12 SER HB2 H 1 3.323 0.003 . . . . . . . . . . 6288 1 82 . 1 1 12 12 SER HB3 H 1 3.510 0.003 . . . . . . . . . . 6288 1 83 . 1 1 13 13 GLU H H 1 8.966 0.006 . . . . . . . . . . 6288 1 84 . 1 1 13 13 GLU HA H 1 4.814 0.004 . . . . . . . . . . 6288 1 85 . 1 1 13 13 GLU HB2 H 1 1.789 0.004 . . . . . . . . . . 6288 1 86 . 1 1 13 13 GLU HB3 H 1 2.054 0.003 . . . . . . . . . . 6288 1 87 . 1 1 13 13 GLU HG2 H 1 2.379 0.006 . . . . . . . . . . 6288 1 88 . 1 1 14 14 THR H H 1 8.721 0.002 . . . . . . . . . . 6288 1 89 . 1 1 14 14 THR HA H 1 4.327 0.006 . . . . . . . . . . 6288 1 90 . 1 1 14 14 THR HB H 1 4.007 0.009 . . . . . . . . . . 6288 1 91 . 1 1 14 14 THR HG21 H 1 1.286 0.004 . . . . . . . . . . 6288 1 92 . 1 1 14 14 THR HG22 H 1 1.286 0.004 . . . . . . . . . . 6288 1 93 . 1 1 14 14 THR HG23 H 1 1.286 0.004 . . . . . . . . . . 6288 1 94 . 1 1 15 15 CYS H H 1 8.630 0.005 . . . . . . . . . . 6288 1 95 . 1 1 15 15 CYS HA H 1 4.713 0.002 . . . . . . . . . . 6288 1 96 . 1 1 15 15 CYS HB2 H 1 2.991 0.008 . . . . . . . . . . 6288 1 97 . 1 1 15 15 CYS HB3 H 1 3.577 0.004 . . . . . . . . . . 6288 1 98 . 1 1 16 16 ALA H H 1 8.162 0.003 . . . . . . . . . . 6288 1 99 . 1 1 16 16 ALA HA H 1 4.511 0.005 . . . . . . . . . . 6288 1 100 . 1 1 16 16 ALA HB1 H 1 1.320 0.006 . . . . . . . . . . 6288 1 101 . 1 1 16 16 ALA HB2 H 1 1.320 0.006 . . . . . . . . . . 6288 1 102 . 1 1 16 16 ALA HB3 H 1 1.320 0.006 . . . . . . . . . . 6288 1 103 . 1 1 17 17 PRO HA H 1 4.315 0.001 . . . . . . . . . . 6288 1 104 . 1 1 17 17 PRO HB2 H 1 2.160 0.005 . . . . . . . . . . 6288 1 105 . 1 1 17 17 PRO HB3 H 1 2.334 0.006 . . . . . . . . . . 6288 1 106 . 1 1 17 17 PRO HG2 H 1 1.860 0.004 . . . . . . . . . . 6288 1 107 . 1 1 17 17 PRO HG3 H 1 2.028 0.005 . . . . . . . . . . 6288 1 108 . 1 1 17 17 PRO HD2 H 1 3.599 0.005 . . . . . . . . . . 6288 1 109 . 1 1 17 17 PRO HD3 H 1 3.889 0.004 . . . . . . . . . . 6288 1 110 . 1 1 18 18 GLY H H 1 8.852 0.003 . . . . . . . . . . 6288 1 111 . 1 1 18 18 GLY HA2 H 1 3.684 0.007 . . . . . . . . . . 6288 1 112 . 1 1 18 18 GLY HA3 H 1 4.264 0.007 . . . . . . . . . . 6288 1 113 . 1 1 19 19 GLN H H 1 8.023 0.002 . . . . . . . . . . 6288 1 114 . 1 1 19 19 GLN HA H 1 4.252 0.003 . . . . . . . . . . 6288 1 115 . 1 1 19 19 GLN HB2 H 1 1.545 0.006 . . . . . . . . . . 6288 1 116 . 1 1 19 19 GLN HB3 H 1 1.940 0.007 . . . . . . . . . . 6288 1 117 . 1 1 19 19 GLN HG2 H 1 2.305 0.002 . . . . . . . . . . 6288 1 118 . 1 1 19 19 GLN HG3 H 1 2.629 0.007 . . . . . . . . . . 6288 1 119 . 1 1 19 19 GLN HE21 H 1 6.782 0.001 . . . . . . . . . . 6288 1 120 . 1 1 19 19 GLN HE22 H 1 7.579 0.001 . . . . . . . . . . 6288 1 121 . 1 1 20 20 ASN H H 1 7.934 0.002 . . . . . . . . . . 6288 1 122 . 1 1 20 20 ASN HA H 1 4.978 0.003 . . . . . . . . . . 6288 1 123 . 1 1 20 20 ASN HB2 H 1 2.682 0.001 . . . . . . . . . . 6288 1 124 . 1 1 20 20 ASN HB3 H 1 2.959 0.005 . . . . . . . . . . 6288 1 125 . 1 1 20 20 ASN HD21 H 1 6.972 0.004 . . . . . . . . . . 6288 1 126 . 1 1 20 20 ASN HD22 H 1 7.523 0.004 . . . . . . . . . . 6288 1 127 . 1 1 21 21 LEU H H 1 8.290 0.004 . . . . . . . . . . 6288 1 128 . 1 1 21 21 LEU HA H 1 5.138 0.004 . . . . . . . . . . 6288 1 129 . 1 1 21 21 LEU HB2 H 1 1.677 0.003 . . . . . . . . . . 6288 1 130 . 1 1 21 21 LEU HG H 1 1.538 0.003 . . . . . . . . . . 6288 1 131 . 1 1 21 21 LEU HD11 H 1 0.718 0.007 . . . . . . . . . . 6288 1 132 . 1 1 21 21 LEU HD12 H 1 0.718 0.007 . . . . . . . . . . 6288 1 133 . 1 1 21 21 LEU HD13 H 1 0.718 0.007 . . . . . . . . . . 6288 1 134 . 1 1 21 21 LEU HD21 H 1 0.797 0.003 . . . . . . . . . . 6288 1 135 . 1 1 21 21 LEU HD22 H 1 0.797 0.003 . . . . . . . . . . 6288 1 136 . 1 1 21 21 LEU HD23 H 1 0.797 0.003 . . . . . . . . . . 6288 1 137 . 1 1 22 22 CYS H H 1 8.882 0.003 . . . . . . . . . . 6288 1 138 . 1 1 22 22 CYS HA H 1 6.012 0.003 . . . . . . . . . . 6288 1 139 . 1 1 22 22 CYS HB2 H 1 2.875 0.007 . . . . . . . . . . 6288 1 140 . 1 1 22 22 CYS HB3 H 1 3.258 0.006 . . . . . . . . . . 6288 1 141 . 1 1 23 23 TYR H H 1 8.837 0.004 . . . . . . . . . . 6288 1 142 . 1 1 23 23 TYR HA H 1 5.963 0.006 . . . . . . . . . . 6288 1 143 . 1 1 23 23 TYR HB2 H 1 2.732 0.003 . . . . . . . . . . 6288 1 144 . 1 1 23 23 TYR HB3 H 1 2.982 0.005 . . . . . . . . . . 6288 1 145 . 1 1 23 23 TYR HE1 H 1 6.677 0.004 . . . . . . . . . . 6288 1 146 . 1 1 23 23 TYR HD1 H 1 6.647 0.006 . . . . . . . . . . 6288 1 147 . 1 1 24 24 THR H H 1 8.598 0.007 . . . . . . . . . . 6288 1 148 . 1 1 24 24 THR HA H 1 4.922 0.006 . . . . . . . . . . 6288 1 149 . 1 1 24 24 THR HB H 1 3.993 0.005 . . . . . . . . . . 6288 1 150 . 1 1 24 24 THR HG21 H 1 1.100 0.005 . . . . . . . . . . 6288 1 151 . 1 1 24 24 THR HG22 H 1 1.100 0.005 . . . . . . . . . . 6288 1 152 . 1 1 24 24 THR HG23 H 1 1.100 0.005 . . . . . . . . . . 6288 1 153 . 1 1 25 25 LYS H H 1 10.031 0.004 . . . . . . . . . . 6288 1 154 . 1 1 25 25 LYS HA H 1 5.749 0.004 . . . . . . . . . . 6288 1 155 . 1 1 25 25 LYS HB2 H 1 2.278 0.007 . . . . . . . . . . 6288 1 156 . 1 1 25 25 LYS HG2 H 1 1.530 0.005 . . . . . . . . . . 6288 1 157 . 1 1 25 25 LYS HD2 H 1 1.789 0.003 . . . . . . . . . . 6288 1 158 . 1 1 25 25 LYS HZ1 H 1 7.562 0.006 . . . . . . . . . . 6288 1 159 . 1 1 25 25 LYS HZ2 H 1 7.562 0.006 . . . . . . . . . . 6288 1 160 . 1 1 25 25 LYS HZ3 H 1 7.562 0.006 . . . . . . . . . . 6288 1 161 . 1 1 26 26 THR H H 1 9.097 0.003 . . . . . . . . . . 6288 1 162 . 1 1 26 26 THR HA H 1 5.899 0.003 . . . . . . . . . . 6288 1 163 . 1 1 26 26 THR HB H 1 4.065 0.006 . . . . . . . . . . 6288 1 164 . 1 1 26 26 THR HG21 H 1 1.176 0.005 . . . . . . . . . . 6288 1 165 . 1 1 26 26 THR HG22 H 1 1.176 0.005 . . . . . . . . . . 6288 1 166 . 1 1 26 26 THR HG23 H 1 1.176 0.005 . . . . . . . . . . 6288 1 167 . 1 1 27 27 TRP H H 1 8.616 0.007 . . . . . . . . . . 6288 1 168 . 1 1 27 27 TRP HA H 1 5.157 0.004 . . . . . . . . . . 6288 1 169 . 1 1 27 27 TRP HB2 H 1 3.441 0.003 . . . . . . . . . . 6288 1 170 . 1 1 27 27 TRP HB3 H 1 3.906 0.008 . . . . . . . . . . 6288 1 171 . 1 1 27 27 TRP HD1 H 1 7.194 0.006 . . . . . . . . . . 6288 1 172 . 1 1 27 27 TRP HE3 H 1 6.762 0.000 . . . . . . . . . . 6288 1 173 . 1 1 27 27 TRP HE1 H 1 10.499 0.001 . . . . . . . . . . 6288 1 174 . 1 1 27 27 TRP HZ3 H 1 7.163 0.003 . . . . . . . . . . 6288 1 175 . 1 1 27 27 TRP HZ2 H 1 7.541 0.001 . . . . . . . . . . 6288 1 176 . 1 1 27 27 TRP HH2 H 1 6.777 0.001 . . . . . . . . . . 6288 1 177 . 1 1 28 28 CYS H H 1 9.219 0.004 . . . . . . . . . . 6288 1 178 . 1 1 28 28 CYS HA H 1 5.063 0.003 . . . . . . . . . . 6288 1 179 . 1 1 28 28 CYS HB2 H 1 3.052 0.005 . . . . . . . . . . 6288 1 180 . 1 1 28 28 CYS HB3 H 1 3.349 0.004 . . . . . . . . . . 6288 1 181 . 1 1 29 29 ASP H H 1 8.429 0.003 . . . . . . . . . . 6288 1 182 . 1 1 29 29 ASP HA H 1 4.862 0.005 . . . . . . . . . . 6288 1 183 . 1 1 29 29 ASP HB2 H 1 2.833 0.006 . . . . . . . . . . 6288 1 184 . 1 1 29 29 ASP HB3 H 1 3.139 0.007 . . . . . . . . . . 6288 1 185 . 1 1 30 30 ALA H H 1 8.230 0.003 . . . . . . . . . . 6288 1 186 . 1 1 30 30 ALA HA H 1 4.002 0.003 . . . . . . . . . . 6288 1 187 . 1 1 30 30 ALA HB1 H 1 0.973 0.004 . . . . . . . . . . 6288 1 188 . 1 1 30 30 ALA HB2 H 1 0.973 0.004 . . . . . . . . . . 6288 1 189 . 1 1 30 30 ALA HB3 H 1 0.973 0.004 . . . . . . . . . . 6288 1 190 . 1 1 31 31 TRP H H 1 8.069 0.004 . . . . . . . . . . 6288 1 191 . 1 1 31 31 TRP HA H 1 4.762 0.000 . . . . . . . . . . 6288 1 192 . 1 1 31 31 TRP HB2 H 1 3.236 0.005 . . . . . . . . . . 6288 1 193 . 1 1 31 31 TRP HB3 H 1 3.483 0.006 . . . . . . . . . . 6288 1 194 . 1 1 31 31 TRP HD1 H 1 7.227 0.004 . . . . . . . . . . 6288 1 195 . 1 1 31 31 TRP HE3 H 1 7.616 0.005 . . . . . . . . . . 6288 1 196 . 1 1 31 31 TRP HE1 H 1 10.126 0.003 . . . . . . . . . . 6288 1 197 . 1 1 31 31 TRP HZ2 H 1 7.503 0.005 . . . . . . . . . . 6288 1 198 . 1 1 32 32 CYS H H 1 8.002 0.002 . . . . . . . . . . 6288 1 199 . 1 1 32 32 CYS HA H 1 4.212 0.008 . . . . . . . . . . 6288 1 200 . 1 1 32 32 CYS HB2 H 1 3.161 0.004 . . . . . . . . . . 6288 1 201 . 1 1 32 32 CYS HB3 H 1 3.478 0.008 . . . . . . . . . . 6288 1 202 . 1 1 33 33 GLY H H 1 8.720 0.003 . . . . . . . . . . 6288 1 203 . 1 1 33 33 GLY HA2 H 1 3.883 0.009 . . . . . . . . . . 6288 1 204 . 1 1 34 34 SER H H 1 7.960 0.004 . . . . . . . . . . 6288 1 205 . 1 1 34 34 SER HA H 1 4.620 0.001 . . . . . . . . . . 6288 1 206 . 1 1 34 34 SER HB2 H 1 3.918 0.002 . . . . . . . . . . 6288 1 207 . 1 1 34 34 SER HB3 H 1 3.983 0.006 . . . . . . . . . . 6288 1 208 . 1 1 35 35 ARG H H 1 8.400 0.004 . . . . . . . . . . 6288 1 209 . 1 1 35 35 ARG HA H 1 4.538 0.005 . . . . . . . . . . 6288 1 210 . 1 1 35 35 ARG HB2 H 1 1.897 0.009 . . . . . . . . . . 6288 1 211 . 1 1 35 35 ARG HB3 H 1 1.988 0.005 . . . . . . . . . . 6288 1 212 . 1 1 35 35 ARG HG2 H 1 1.662 0.007 . . . . . . . . . . 6288 1 213 . 1 1 35 35 ARG HG3 H 1 1.804 0.005 . . . . . . . . . . 6288 1 214 . 1 1 35 35 ARG HD2 H 1 3.078 0.002 . . . . . . . . . . 6288 1 215 . 1 1 35 35 ARG HE H 1 7.004 0.003 . . . . . . . . . . 6288 1 216 . 1 1 36 36 GLY H H 1 7.772 0.002 . . . . . . . . . . 6288 1 217 . 1 1 36 36 GLY HA2 H 1 3.934 0.007 . . . . . . . . . . 6288 1 218 . 1 1 36 36 GLY HA3 H 1 4.266 0.002 . . . . . . . . . . 6288 1 219 . 1 1 37 37 LYS H H 1 8.188 0.005 . . . . . . . . . . 6288 1 220 . 1 1 37 37 LYS HA H 1 4.268 0.004 . . . . . . . . . . 6288 1 221 . 1 1 37 37 LYS HB2 H 1 1.495 0.004 . . . . . . . . . . 6288 1 222 . 1 1 37 37 LYS HB3 H 1 1.659 0.002 . . . . . . . . . . 6288 1 223 . 1 1 37 37 LYS HG2 H 1 1.243 0.008 . . . . . . . . . . 6288 1 224 . 1 1 37 37 LYS HG3 H 1 1.336 0.000 . . . . . . . . . . 6288 1 225 . 1 1 37 37 LYS HD2 H 1 1.766 0.000 . . . . . . . . . . 6288 1 226 . 1 1 38 38 VAL H H 1 8.605 0.005 . . . . . . . . . . 6288 1 227 . 1 1 38 38 VAL HA H 1 3.667 0.005 . . . . . . . . . . 6288 1 228 . 1 1 38 38 VAL HB H 1 0.406 0.004 . . . . . . . . . . 6288 1 229 . 1 1 38 38 VAL HG11 H 1 0.334 0.003 . . . . . . . . . . 6288 1 230 . 1 1 38 38 VAL HG12 H 1 0.334 0.003 . . . . . . . . . . 6288 1 231 . 1 1 38 38 VAL HG13 H 1 0.334 0.003 . . . . . . . . . . 6288 1 232 . 1 1 38 38 VAL HG21 H 1 0.537 0.003 . . . . . . . . . . 6288 1 233 . 1 1 38 38 VAL HG22 H 1 0.537 0.003 . . . . . . . . . . 6288 1 234 . 1 1 38 38 VAL HG23 H 1 0.537 0.003 . . . . . . . . . . 6288 1 235 . 1 1 39 39 ILE H H 1 7.624 0.004 . . . . . . . . . . 6288 1 236 . 1 1 39 39 ILE HA H 1 4.941 0.004 . . . . . . . . . . 6288 1 237 . 1 1 39 39 ILE HB H 1 1.511 0.007 . . . . . . . . . . 6288 1 238 . 1 1 39 39 ILE HG21 H 1 0.600 0.005 . . . . . . . . . . 6288 1 239 . 1 1 39 39 ILE HG22 H 1 0.600 0.005 . . . . . . . . . . 6288 1 240 . 1 1 39 39 ILE HG23 H 1 0.600 0.005 . . . . . . . . . . 6288 1 241 . 1 1 39 39 ILE HG12 H 1 0.905 0.007 . . . . . . . . . . 6288 1 242 . 1 1 39 39 ILE HG13 H 1 1.295 0.009 . . . . . . . . . . 6288 1 243 . 1 1 39 39 ILE HD11 H 1 0.536 0.005 . . . . . . . . . . 6288 1 244 . 1 1 39 39 ILE HD12 H 1 0.536 0.005 . . . . . . . . . . 6288 1 245 . 1 1 39 39 ILE HD13 H 1 0.536 0.005 . . . . . . . . . . 6288 1 246 . 1 1 40 40 GLU H H 1 9.421 0.004 . . . . . . . . . . 6288 1 247 . 1 1 40 40 GLU HA H 1 4.907 0.003 . . . . . . . . . . 6288 1 248 . 1 1 40 40 GLU HB2 H 1 2.242 0.005 . . . . . . . . . . 6288 1 249 . 1 1 40 40 GLU HB3 H 1 2.416 0.008 . . . . . . . . . . 6288 1 250 . 1 1 40 40 GLU HG2 H 1 2.599 0.008 . . . . . . . . . . 6288 1 251 . 1 1 41 41 LEU H H 1 8.625 0.003 . . . . . . . . . . 6288 1 252 . 1 1 41 41 LEU HA H 1 5.135 0.004 . . . . . . . . . . 6288 1 253 . 1 1 41 41 LEU HB2 H 1 1.596 0.005 . . . . . . . . . . 6288 1 254 . 1 1 41 41 LEU HG H 1 1.497 0.008 . . . . . . . . . . 6288 1 255 . 1 1 41 41 LEU HD11 H 1 0.825 0.004 . . . . . . . . . . 6288 1 256 . 1 1 41 41 LEU HD12 H 1 0.825 0.004 . . . . . . . . . . 6288 1 257 . 1 1 41 41 LEU HD13 H 1 0.825 0.004 . . . . . . . . . . 6288 1 258 . 1 1 41 41 LEU HD21 H 1 1.011 0.003 . . . . . . . . . . 6288 1 259 . 1 1 41 41 LEU HD22 H 1 1.011 0.003 . . . . . . . . . . 6288 1 260 . 1 1 41 41 LEU HD23 H 1 1.011 0.003 . . . . . . . . . . 6288 1 261 . 1 1 42 42 GLY H H 1 6.529 0.003 . . . . . . . . . . 6288 1 262 . 1 1 42 42 GLY HA2 H 1 3.877 0.009 . . . . . . . . . . 6288 1 263 . 1 1 42 42 GLY HA3 H 1 4.236 0.002 . . . . . . . . . . 6288 1 264 . 1 1 43 43 CYS H H 1 8.254 0.008 . . . . . . . . . . 6288 1 265 . 1 1 43 43 CYS HA H 1 5.671 0.006 . . . . . . . . . . 6288 1 266 . 1 1 43 43 CYS HB2 H 1 2.854 0.009 . . . . . . . . . . 6288 1 267 . 1 1 43 43 CYS HB3 H 1 3.171 0.008 . . . . . . . . . . 6288 1 268 . 1 1 44 44 ALA H H 1 9.416 0.004 . . . . . . . . . . 6288 1 269 . 1 1 44 44 ALA HA H 1 4.659 0.003 . . . . . . . . . . 6288 1 270 . 1 1 44 44 ALA HB1 H 1 1.475 0.004 . . . . . . . . . . 6288 1 271 . 1 1 44 44 ALA HB2 H 1 1.475 0.004 . . . . . . . . . . 6288 1 272 . 1 1 44 44 ALA HB3 H 1 1.475 0.004 . . . . . . . . . . 6288 1 273 . 1 1 45 45 ALA H H 1 8.836 0.005 . . . . . . . . . . 6288 1 274 . 1 1 45 45 ALA HA H 1 4.857 0.003 . . . . . . . . . . 6288 1 275 . 1 1 45 45 ALA HB1 H 1 1.536 0.005 . . . . . . . . . . 6288 1 276 . 1 1 45 45 ALA HB2 H 1 1.536 0.005 . . . . . . . . . . 6288 1 277 . 1 1 45 45 ALA HB3 H 1 1.536 0.005 . . . . . . . . . . 6288 1 278 . 1 1 46 46 THR H H 1 7.474 0.004 . . . . . . . . . . 6288 1 279 . 1 1 46 46 THR HA H 1 4.334 0.002 . . . . . . . . . . 6288 1 280 . 1 1 46 46 THR HB H 1 3.994 0.006 . . . . . . . . . . 6288 1 281 . 1 1 46 46 THR HG21 H 1 1.139 0.005 . . . . . . . . . . 6288 1 282 . 1 1 46 46 THR HG22 H 1 1.139 0.005 . . . . . . . . . . 6288 1 283 . 1 1 46 46 THR HG23 H 1 1.139 0.005 . . . . . . . . . . 6288 1 284 . 1 1 47 47 CYS H H 1 9.097 0.004 . . . . . . . . . . 6288 1 285 . 1 1 47 47 CYS HA H 1 4.613 0.004 . . . . . . . . . . 6288 1 286 . 1 1 47 47 CYS HB2 H 1 2.945 0.000 . . . . . . . . . . 6288 1 287 . 1 1 48 48 PRO HA H 1 4.163 0.004 . . . . . . . . . . 6288 1 288 . 1 1 48 48 PRO HB2 H 1 1.490 0.008 . . . . . . . . . . 6288 1 289 . 1 1 48 48 PRO HB3 H 1 2.078 0.003 . . . . . . . . . . 6288 1 290 . 1 1 48 48 PRO HG2 H 1 0.906 0.006 . . . . . . . . . . 6288 1 291 . 1 1 48 48 PRO HG3 H 1 1.401 0.006 . . . . . . . . . . 6288 1 292 . 1 1 48 48 PRO HD2 H 1 3.118 0.006 . . . . . . . . . . 6288 1 293 . 1 1 48 48 PRO HD3 H 1 3.782 0.004 . . . . . . . . . . 6288 1 294 . 1 1 49 49 THR H H 1 7.946 0.004 . . . . . . . . . . 6288 1 295 . 1 1 49 49 THR HA H 1 4.245 0.009 . . . . . . . . . . 6288 1 296 . 1 1 49 49 THR HB H 1 4.045 0.003 . . . . . . . . . . 6288 1 297 . 1 1 49 49 THR HG21 H 1 1.182 0.003 . . . . . . . . . . 6288 1 298 . 1 1 49 49 THR HG22 H 1 1.182 0.003 . . . . . . . . . . 6288 1 299 . 1 1 49 49 THR HG23 H 1 1.182 0.003 . . . . . . . . . . 6288 1 300 . 1 1 50 50 VAL H H 1 8.279 0.005 . . . . . . . . . . 6288 1 301 . 1 1 50 50 VAL HA H 1 4.501 0.005 . . . . . . . . . . 6288 1 302 . 1 1 50 50 VAL HB H 1 2.335 0.003 . . . . . . . . . . 6288 1 303 . 1 1 50 50 VAL HG11 H 1 0.669 0.003 . . . . . . . . . . 6288 1 304 . 1 1 50 50 VAL HG12 H 1 0.669 0.003 . . . . . . . . . . 6288 1 305 . 1 1 50 50 VAL HG13 H 1 0.669 0.003 . . . . . . . . . . 6288 1 306 . 1 1 50 50 VAL HG21 H 1 0.729 0.007 . . . . . . . . . . 6288 1 307 . 1 1 50 50 VAL HG22 H 1 0.729 0.007 . . . . . . . . . . 6288 1 308 . 1 1 50 50 VAL HG23 H 1 0.729 0.007 . . . . . . . . . . 6288 1 309 . 1 1 51 51 GLU H H 1 7.718 0.003 . . . . . . . . . . 6288 1 310 . 1 1 51 51 GLU HA H 1 4.378 0.003 . . . . . . . . . . 6288 1 311 . 1 1 51 51 GLU HB2 H 1 0.976 0.004 . . . . . . . . . . 6288 1 312 . 1 1 51 51 GLU HG2 H 1 2.022 0.006 . . . . . . . . . . 6288 1 313 . 1 1 51 51 GLU HG3 H 1 2.322 0.005 . . . . . . . . . . 6288 1 314 . 1 1 52 52 SER H H 1 8.672 0.003 . . . . . . . . . . 6288 1 315 . 1 1 52 52 SER HA H 1 4.123 0.005 . . . . . . . . . . 6288 1 316 . 1 1 52 52 SER HB2 H 1 3.887 0.005 . . . . . . . . . . 6288 1 317 . 1 1 52 52 SER HB3 H 1 3.919 0.002 . . . . . . . . . . 6288 1 318 . 1 1 53 53 TYR HA H 1 4.744 0.002 . . . . . . . . . . 6288 1 319 . 1 1 53 53 TYR HB2 H 1 3.012 0.004 . . . . . . . . . . 6288 1 320 . 1 1 53 53 TYR HB3 H 1 3.467 0.000 . . . . . . . . . . 6288 1 321 . 1 1 53 53 TYR HE1 H 1 6.638 0.005 . . . . . . . . . . 6288 1 322 . 1 1 53 53 TYR HD1 H 1 7.108 0.003 . . . . . . . . . . 6288 1 323 . 1 1 54 54 GLN H H 1 7.732 0.004 . . . . . . . . . . 6288 1 324 . 1 1 54 54 GLN HA H 1 5.015 0.005 . . . . . . . . . . 6288 1 325 . 1 1 54 54 GLN HB2 H 1 1.319 0.004 . . . . . . . . . . 6288 1 326 . 1 1 54 54 GLN HB3 H 1 1.621 0.008 . . . . . . . . . . 6288 1 327 . 1 1 54 54 GLN HG2 H 1 2.034 0.005 . . . . . . . . . . 6288 1 328 . 1 1 54 54 GLN HE21 H 1 6.438 0.003 . . . . . . . . . . 6288 1 329 . 1 1 54 54 GLN HE22 H 1 7.004 0.002 . . . . . . . . . . 6288 1 330 . 1 1 55 55 ASP H H 1 8.874 0.005 . . . . . . . . . . 6288 1 331 . 1 1 55 55 ASP HA H 1 5.145 0.004 . . . . . . . . . . 6288 1 332 . 1 1 55 55 ASP HB2 H 1 2.836 0.003 . . . . . . . . . . 6288 1 333 . 1 1 55 55 ASP HB3 H 1 2.907 0.005 . . . . . . . . . . 6288 1 334 . 1 1 56 56 ILE H H 1 8.702 0.005 . . . . . . . . . . 6288 1 335 . 1 1 56 56 ILE HA H 1 5.527 0.002 . . . . . . . . . . 6288 1 336 . 1 1 56 56 ILE HB H 1 1.610 0.005 . . . . . . . . . . 6288 1 337 . 1 1 56 56 ILE HG13 H 1 0.944 0.006 . . . . . . . . . . 6288 1 338 . 1 1 56 56 ILE HG12 H 1 1.406 0.005 . . . . . . . . . . 6288 1 339 . 1 1 56 56 ILE HD11 H 1 0.733 0.005 . . . . . . . . . . 6288 1 340 . 1 1 56 56 ILE HD12 H 1 0.733 0.005 . . . . . . . . . . 6288 1 341 . 1 1 56 56 ILE HD13 H 1 0.733 0.005 . . . . . . . . . . 6288 1 342 . 1 1 57 57 LYS H H 1 8.366 0.005 . . . . . . . . . . 6288 1 343 . 1 1 57 57 LYS HA H 1 4.770 0.002 . . . . . . . . . . 6288 1 344 . 1 1 57 57 LYS HB2 H 1 1.767 0.000 . . . . . . . . . . 6288 1 345 . 1 1 57 57 LYS HB3 H 1 1.823 0.008 . . . . . . . . . . 6288 1 346 . 1 1 57 57 LYS HG2 H 1 1.394 0.000 . . . . . . . . . . 6288 1 347 . 1 1 57 57 LYS HG3 H 1 1.449 0.000 . . . . . . . . . . 6288 1 348 . 1 1 58 58 CYS H H 1 9.665 0.003 . . . . . . . . . . 6288 1 349 . 1 1 58 58 CYS HA H 1 5.779 0.005 . . . . . . . . . . 6288 1 350 . 1 1 58 58 CYS HB2 H 1 3.060 0.006 . . . . . . . . . . 6288 1 351 . 1 1 58 58 CYS HB3 H 1 3.784 0.004 . . . . . . . . . . 6288 1 352 . 1 1 59 59 CYS H H 1 9.225 0.003 . . . . . . . . . . 6288 1 353 . 1 1 59 59 CYS HA H 1 5.138 0.008 . . . . . . . . . . 6288 1 354 . 1 1 59 59 CYS HB2 H 1 3.309 0.007 . . . . . . . . . . 6288 1 355 . 1 1 59 59 CYS HB3 H 1 3.603 0.005 . . . . . . . . . . 6288 1 356 . 1 1 60 60 SER H H 1 8.899 0.008 . . . . . . . . . . 6288 1 357 . 1 1 60 60 SER HA H 1 5.001 0.006 . . . . . . . . . . 6288 1 358 . 1 1 60 60 SER HB2 H 1 3.790 0.005 . . . . . . . . . . 6288 1 359 . 1 1 60 60 SER HB3 H 1 4.237 0.003 . . . . . . . . . . 6288 1 360 . 1 1 61 61 THR H H 1 7.554 0.002 . . . . . . . . . . 6288 1 361 . 1 1 61 61 THR HA H 1 4.754 0.004 . . . . . . . . . . 6288 1 362 . 1 1 61 61 THR HB H 1 4.292 0.000 . . . . . . . . . . 6288 1 363 . 1 1 61 61 THR HG21 H 1 1.192 0.002 . . . . . . . . . . 6288 1 364 . 1 1 61 61 THR HG22 H 1 1.192 0.002 . . . . . . . . . . 6288 1 365 . 1 1 61 61 THR HG23 H 1 1.192 0.002 . . . . . . . . . . 6288 1 366 . 1 1 62 62 ASP H H 1 9.855 0.005 . . . . . . . . . . 6288 1 367 . 1 1 62 62 ASP HA H 1 3.879 0.006 . . . . . . . . . . 6288 1 368 . 1 1 62 62 ASP HB2 H 1 2.630 0.001 . . . . . . . . . . 6288 1 369 . 1 1 62 62 ASP HB3 H 1 3.175 0.005 . . . . . . . . . . 6288 1 370 . 1 1 63 63 ASP H H 1 7.555 0.005 . . . . . . . . . . 6288 1 371 . 1 1 63 63 ASP HA H 1 4.584 0.003 . . . . . . . . . . 6288 1 372 . 1 1 63 63 ASP HB2 H 1 3.526 0.003 . . . . . . . . . . 6288 1 373 . 1 1 63 63 ASP HB3 H 1 3.710 0.002 . . . . . . . . . . 6288 1 374 . 1 1 64 64 CYS H H 1 8.557 0.001 . . . . . . . . . . 6288 1 375 . 1 1 64 64 CYS HA H 1 4.750 0.002 . . . . . . . . . . 6288 1 376 . 1 1 64 64 CYS HB2 H 1 2.431 0.002 . . . . . . . . . . 6288 1 377 . 1 1 64 64 CYS HB3 H 1 2.614 0.004 . . . . . . . . . . 6288 1 378 . 1 1 65 65 ASN H H 1 9.172 0.008 . . . . . . . . . . 6288 1 379 . 1 1 65 65 ASN HA H 1 4.911 0.006 . . . . . . . . . . 6288 1 380 . 1 1 65 65 ASN HB2 H 1 2.154 0.005 . . . . . . . . . . 6288 1 381 . 1 1 65 65 ASN HD21 H 1 7.113 0.004 . . . . . . . . . . 6288 1 382 . 1 1 65 65 ASN HD22 H 1 7.771 0.004 . . . . . . . . . . 6288 1 383 . 1 1 66 66 PRO HA H 1 3.824 0.003 . . . . . . . . . . 6288 1 384 . 1 1 66 66 PRO HB2 H 1 1.898 0.003 . . . . . . . . . . 6288 1 385 . 1 1 66 66 PRO HB3 H 1 1.985 0.003 . . . . . . . . . . 6288 1 386 . 1 1 66 66 PRO HG2 H 1 1.683 0.006 . . . . . . . . . . 6288 1 387 . 1 1 66 66 PRO HG3 H 1 1.757 0.006 . . . . . . . . . . 6288 1 388 . 1 1 66 66 PRO HD2 H 1 3.461 0.004 . . . . . . . . . . 6288 1 389 . 1 1 66 66 PRO HD3 H 1 3.624 0.003 . . . . . . . . . . 6288 1 390 . 1 1 67 67 HIS H H 1 8.213 0.005 . . . . . . . . . . 6288 1 391 . 1 1 67 67 HIS HA H 1 4.289 0.004 . . . . . . . . . . 6288 1 392 . 1 1 67 67 HIS HB2 H 1 2.791 0.006 . . . . . . . . . . 6288 1 393 . 1 1 67 67 HIS HB3 H 1 2.943 0.004 . . . . . . . . . . 6288 1 394 . 1 1 67 67 HIS HD2 H 1 6.920 0.003 . . . . . . . . . . 6288 1 395 . 1 1 67 67 HIS HE1 H 1 8.704 0.004 . . . . . . . . . . 6288 1 396 . 1 1 68 68 PRO HA H 1 4.384 0.001 . . . . . . . . . . 6288 1 397 . 1 1 68 68 PRO HB2 H 1 2.303 0.001 . . . . . . . . . . 6288 1 398 . 1 1 68 68 PRO HB3 H 1 2.933 0.003 . . . . . . . . . . 6288 1 399 . 1 1 68 68 PRO HG2 H 1 1.807 0.003 . . . . . . . . . . 6288 1 400 . 1 1 68 68 PRO HG3 H 1 1.908 0.008 . . . . . . . . . . 6288 1 401 . 1 1 68 68 PRO HD2 H 1 3.647 0.007 . . . . . . . . . . 6288 1 402 . 1 1 69 69 LYS H H 1 8.660 0.002 . . . . . . . . . . 6288 1 403 . 1 1 69 69 LYS HA H 1 4.282 0.000 . . . . . . . . . . 6288 1 404 . 1 1 69 69 LYS HB2 H 1 1.732 0.000 . . . . . . . . . . 6288 1 405 . 1 1 69 69 LYS HB3 H 1 1.794 0.000 . . . . . . . . . . 6288 1 406 . 1 1 69 69 LYS HG2 H 1 1.441 0.000 . . . . . . . . . . 6288 1 407 . 1 1 69 69 LYS HD2 H 1 1.692 0.000 . . . . . . . . . . 6288 1 408 . 1 1 70 70 GLN H H 1 8.493 0.002 . . . . . . . . . . 6288 1 409 . 1 1 70 70 GLN HA H 1 4.339 0.008 . . . . . . . . . . 6288 1 410 . 1 1 70 70 GLN HB2 H 1 1.967 0.002 . . . . . . . . . . 6288 1 411 . 1 1 70 70 GLN HB3 H 1 2.048 0.000 . . . . . . . . . . 6288 1 412 . 1 1 70 70 GLN HG2 H 1 2.331 0.004 . . . . . . . . . . 6288 1 413 . 1 1 71 71 LYS H H 1 8.435 0.003 . . . . . . . . . . 6288 1 414 . 1 1 71 71 LYS HA H 1 4.611 0.000 . . . . . . . . . . 6288 1 415 . 1 1 71 71 LYS HB2 H 1 1.716 0.000 . . . . . . . . . . 6288 1 416 . 1 1 71 71 LYS HB3 H 1 1.766 0.000 . . . . . . . . . . 6288 1 417 . 1 1 71 71 LYS HG2 H 1 1.432 0.000 . . . . . . . . . . 6288 1 418 . 1 1 71 71 LYS HD2 H 1 1.863 0.000 . . . . . . . . . . 6288 1 419 . 1 1 72 72 ARG H H 1 8.493 0.001 . . . . . . . . . . 6288 1 420 . 1 1 72 72 ARG HA H 1 4.285 0.000 . . . . . . . . . . 6288 1 421 . 1 1 72 72 ARG HB2 H 1 1.741 0.000 . . . . . . . . . . 6288 1 422 . 1 1 72 72 ARG HB3 H 1 1.782 0.000 . . . . . . . . . . 6288 1 423 . 1 1 72 72 ARG HG2 H 1 1.424 0.000 . . . . . . . . . . 6288 1 424 . 1 1 72 72 ARG HG3 H 1 1.670 0.000 . . . . . . . . . . 6288 1 425 . 1 1 73 73 PRO HA H 1 4.359 0.000 . . . . . . . . . . 6288 1 426 . 1 1 73 73 PRO HB2 H 1 1.999 0.000 . . . . . . . . . . 6288 1 427 . 1 1 73 73 PRO HD2 H 1 3.661 0.000 . . . . . . . . . . 6288 1 428 . 1 1 73 73 PRO HD3 H 1 3.803 0.000 . . . . . . . . . . 6288 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 6288 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $EX-cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6288 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 THR H . . . . 1 1 2 2 THR HA . . . 8.96 . . . . . . . . . . . . . . 6288 1 2 3JHNHA . 1 1 3 3 CYS H . . . . 1 1 3 3 CYS HA . . . 9.10 . . . . . . . . . . . . . . 6288 1 3 3JHNHA . 1 1 6 6 THR H . . . . 1 1 6 6 THR HA . . . 4.86 . . . . . . . . . . . . . . 6288 1 4 3JHNHA . 1 1 12 12 SER H . . . . 1 1 12 12 SER HA . . . 10.58 . . . . . . . . . . . . . . 6288 1 5 3JHNHA . 1 1 13 13 GLU H . . . . 1 1 13 13 GLU HA . . . 8.91 . . . . . . . . . . . . . . 6288 1 6 3JHNHA . 1 1 15 15 CYS H . . . . 1 1 15 15 CYS HA . . . 3.66 . . . . . . . . . . . . . . 6288 1 7 3JHNHA . 1 1 29 29 ASP H . . . . 1 1 29 29 ASP HA . . . 8.37 . . . . . . . . . . . . . . 6288 1 8 3JHNHA . 1 1 30 30 ALA H . . . . 1 1 30 30 ALA HA . . . 5.45 . . . . . . . . . . . . . . 6288 1 9 3JHNHA . 1 1 32 32 CYS H . . . . 1 1 32 32 CYS HA . . . 5.44 . . . . . . . . . . . . . . 6288 1 10 3JHNHA . 1 1 35 35 ARG H . . . . 1 1 35 35 ARG HA . . . 7.51 . . . . . . . . . . . . . . 6288 1 11 3JHNHA . 1 1 39 39 ILE H . . . . 1 1 39 39 ILE HA . . . 10.20 . . . . . . . . . . . . . . 6288 1 12 3JHNHA . 1 1 43 43 CYS H . . . . 1 1 43 43 CYS HA . . . 10.66 . . . . . . . . . . . . . . 6288 1 13 3JHNHA . 1 1 47 47 CYS H . . . . 1 1 47 47 CYS HA . . . 5.70 . . . . . . . . . . . . . . 6288 1 14 3JHNHA . 1 1 50 50 VAL H . . . . 1 1 50 50 VAL HA . . . 10.30 . . . . . . . . . . . . . . 6288 1 15 3JHNHA . 1 1 51 51 GLU H . . . . 1 1 51 51 GLU HA . . . 8.72 . . . . . . . . . . . . . . 6288 1 16 3JHNHA . 1 1 54 54 GLN H . . . . 1 1 54 54 GLN HA . . . 8.85 . . . . . . . . . . . . . . 6288 1 17 3JHNHA . 1 1 56 56 ILE H . . . . 1 1 56 56 ILE HA . . . 8.28 . . . . . . . . . . . . . . 6288 1 18 3JHNHA . 1 1 57 57 LYS H . . . . 1 1 57 57 LYS HA . . . 7.67 . . . . . . . . . . . . . . 6288 1 19 3JHNHA . 1 1 63 63 ASP H . . . . 1 1 63 63 ASP HA . . . 6.03 . . . . . . . . . . . . . . 6288 1 20 3JHNHA . 1 1 69 69 LYS H . . . . 1 1 69 69 LYS HA . . . 5.22 . . . . . . . . . . . . . . 6288 1 21 3JHNHA . 1 1 70 70 GLN H . . . . 1 1 70 70 GLN HA . . . 4.19 . . . . . . . . . . . . . . 6288 1 stop_ save_