data_18440 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18440 _Entry.Title ; Analog of the fragment 197-221 of 1- adrenoreceptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-05-04 _Entry.Accession_date 2012-05-04 _Entry.Last_release_date 2013-05-03 _Entry.Original_release_date 2013-05-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details 'Analog of the fragment 197-221 of 1- adrenoreceptor' _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 Valery Bushuev . N. . 18440 2 K. Zykov . A. . 18440 3 Z. Bespalova . D. . 18440 4 R. Bibilashvili . Sh. . 18440 5 E. Efremov . E. . 18440 6 S. Golitsyn . P. . 18440 7 L. Kaznacheeva . I. . 18440 8 T. Kuzhetsova . V. . 18440 9 P. Levashov . S. . 18440 10 V. Masenko . P. . 18440 11 N. Mironova . A. . 18440 12 F. Molokoedov . S. . 18440 13 P. Rutkevich . N. . 18440 14 A. Rvacheva . V. . 18440 15 T. Sharf . V. . 18440 16 M. Sidorova . V. . 18440 17 T. Vlasik . N. . 18440 18 E. Yanushevskaya . V. . 18440 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18440 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 1-adrenoreceptor . 18440 NMR . 18440 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18440 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 18440 '1H chemical shifts' 147 18440 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 . . 2013-05-03 2012-05-04 original author . 18440 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LSQ 'BMRB Entry Tracking System' 18440 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18440 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Not applicable' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Valery Bushuev . N. . 18440 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18440 _Assembly.ID 1 _Assembly.Name 'Analog of the fragment 197-221 of 1- adrenoreceptor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Analog of the fragment 197-221 of 1- adrenoreceptor' 1 $entity A . yes native no no . . . 18440 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 SING . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 24 24 SG . [O7O'/15E]Sr1B 2 CYS SG . [O7O'/15E]Sr1B 24 CYS SG 18440 1 2 disulfide SING . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 19 19 SG . [O7O'/15E]Sr1B 13 CYS SG . [O7O'/15E]Sr1B 19 CYS SG 18440 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18440 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NCWRAESDEARRCYNDPKCS DSVCK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1 corresponds to residue 197 in the sequence of 1-adrenoreceptor' _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'H197N, W198C, C216S, F218S, T220C, N221K' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2941.249 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LSQ . "Analog Of The Fragment 197-221 Of Beta-1 Adrenoreceptor" . . . . . 100.00 25 100.00 100.00 3.67e-08 . . . . 18440 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 . ASN . 18440 1 2 . CYS . 18440 1 3 . TRP . 18440 1 4 . ARG . 18440 1 5 . ALA . 18440 1 6 . GLU . 18440 1 7 . SER . 18440 1 8 . ASP . 18440 1 9 . GLU . 18440 1 10 . ALA . 18440 1 11 . ARG . 18440 1 12 . ARG . 18440 1 13 . CYS . 18440 1 14 . TYR . 18440 1 15 . ASN . 18440 1 16 . ASP . 18440 1 17 . PRO . 18440 1 18 . LYS . 18440 1 19 . CYS . 18440 1 20 . SER . 18440 1 21 . ASP . 18440 1 22 . SER . 18440 1 23 . VAL . 18440 1 24 . CYS . 18440 1 25 . LYS . 18440 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 . ASN 1 1 18440 1 . CYS 2 2 18440 1 . TRP 3 3 18440 1 . ARG 4 4 18440 1 . ALA 5 5 18440 1 . GLU 6 6 18440 1 . SER 7 7 18440 1 . ASP 8 8 18440 1 . GLU 9 9 18440 1 . ALA 10 10 18440 1 . ARG 11 11 18440 1 . ARG 12 12 18440 1 . CYS 13 13 18440 1 . TYR 14 14 18440 1 . ASN 15 15 18440 1 . ASP 16 16 18440 1 . PRO 17 17 18440 1 . LYS 18 18 18440 1 . CYS 19 19 18440 1 . SER 20 20 18440 1 . ASP 21 21 18440 1 . SER 22 22 18440 1 . VAL 23 23 18440 1 . CYS 24 24 18440 1 . LYS 25 25 18440 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 18440 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18440 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 18440 _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 $entity . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . none . . none . . . 'The peptide was prepared by automatic solid phase synthesis (SPPS) using the Fmoc strategy starting from 0.25 mmol of commercial N Fmoc-Lys(Boc)-polymer (Bachem, Switzerland). A copolymer of styrene with 1% divinylbenzene with a hydroxymethylphenyloxymethyl anchoring group (the Wang-polymer) was used as a carrier. The side functions of the amino acids were blocked by the following protective groups: But for hydroxyl functions of Ser and Tyr; But for carboxyl functions of Asp and Glu; Boc for -amino functions of Lys; Trt for carboxylamide group of Asn, sulfhydryl functions of residues Cys198 and Cys220; Acm for sulfhydryl functions of residues Cys209 and Cys215, and Pbf for guanidine function of Arg. The amino acid chain was elongated stepwise starting from C-terminus using carbodiimide in the presence of 1-hydroxybenzotriasole. When the SPPS was finished, the peptide was cleaved from carrier with the simultaneous removal of the acid-labile protective groups by treatment with trifluoracetic acid with the addition of water, triisopropylsilane and dithiothreitole. The synthesized [Cys(Acm)2]peptide was purified by HPLC to a purity 85-90%. The intramolecular S-S bridge between Cys198 and Cys220 was with hydrogen peroxide at pH 8. The target monocyclic intermediate of peptide was purified by HPLC to a purity 90-95%. The product was characterized by MALDI-TOF mass spectrometry. The second disulfide bond between Cys209 and Cys215 was formed by the treatment of monocyclic intermediate [Cys(Acm)2]peptide with iodine (for simultaneous cleavage of Acm group and formation S-S bridge) in methanol. The bicyclic target product was purified by HPLC to a purity 98% and characterized by MALDI-TOF mass spectrometry.' . . 18440 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18440 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 18440 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 18440 1 3 'sodium acetate' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18440 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18440 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18440 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18440 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 18440 2 2 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 18440 2 3 'sodium acetate' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 18440 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18440 2 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 18440 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 21 . mM 18440 1 pH 5.5 . pH 18440 1 pressure 1 . atm 18440 1 temperature 303 . K 18440 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18440 _Software.ID 1 _Software.Name xwinnmr _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18440 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18440 1 processing 18440 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18440 _Software.ID 2 _Software.Name CARA _Software.Version 1.9.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18440 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18440 2 'peak picking' 18440 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18440 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18440 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18440 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 18440 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DPX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18440 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DPX . 500 . . . 18440 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 18440 _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-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 2 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18440 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 18440 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18440 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18440 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 18440 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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-13C HSQC aliphatic' . . . 18440 1 2 '2D 1H-13C HSQC aromatic' . . . 18440 1 6 '2D 1H-1H NOESY' . . . 18440 1 7 '2D 1H-1H TOCSY' . . . 18440 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 2 2 CYS HA H 1 4.773 0.005 . 1 . . . A 2 CYS HA . 18440 1 2 . 1 1 2 2 CYS HB2 H 1 2.993 0.005 . 2 . . . A 2 CYS HB2 . 18440 1 3 . 1 1 2 2 CYS HB3 H 1 2.936 0.005 . 2 . . . A 2 CYS HB3 . 18440 1 4 . 1 1 2 2 CYS CB C 13 40.326 0.100 . 1 . . . A 2 CYS CB . 18440 1 5 . 1 1 3 3 TRP H H 1 8.320 0.005 . 1 . . . A 3 TRP H . 18440 1 6 . 1 1 3 3 TRP HA H 1 4.946 0.005 . 1 . . . A 3 TRP HA . 18440 1 7 . 1 1 3 3 TRP HB2 H 1 3.222 0.005 . 2 . . . A 3 TRP HB2 . 18440 1 8 . 1 1 3 3 TRP HB3 H 1 2.999 0.005 . 2 . . . A 3 TRP HB3 . 18440 1 9 . 1 1 3 3 TRP HD1 H 1 7.064 0.005 . 1 . . . A 3 TRP HD1 . 18440 1 10 . 1 1 3 3 TRP HE1 H 1 9.961 0.005 . 1 . . . A 3 TRP HE1 . 18440 1 11 . 1 1 3 3 TRP HE3 H 1 7.471 0.005 . 1 . . . A 3 TRP HE3 . 18440 1 12 . 1 1 3 3 TRP HZ2 H 1 7.425 0.005 . 1 . . . A 3 TRP HZ2 . 18440 1 13 . 1 1 3 3 TRP HZ3 H 1 7.056 0.005 . 1 . . . A 3 TRP HZ3 . 18440 1 14 . 1 1 3 3 TRP HH2 H 1 7.173 0.005 . 1 . . . A 3 TRP HH2 . 18440 1 15 . 1 1 3 3 TRP CA C 13 52.486 0.100 . 1 . . . A 3 TRP CA . 18440 1 16 . 1 1 3 3 TRP CB C 13 28.198 0.100 . 1 . . . A 3 TRP CB . 18440 1 17 . 1 1 4 4 ARG H H 1 8.730 0.005 . 1 . . . A 4 ARG H . 18440 1 18 . 1 1 4 4 ARG HA H 1 4.244 0.005 . 1 . . . A 4 ARG HA . 18440 1 19 . 1 1 4 4 ARG HB2 H 1 1.883 0.005 . 2 . . . A 4 ARG HB2 . 18440 1 20 . 1 1 4 4 ARG HB3 H 1 1.712 0.005 . 2 . . . A 4 ARG HB3 . 18440 1 21 . 1 1 4 4 ARG HG2 H 1 1.669 0.005 . 2 . . . A 4 ARG HG2 . 18440 1 22 . 1 1 4 4 ARG HG3 H 1 1.604 0.005 . 2 . . . A 4 ARG HG3 . 18440 1 23 . 1 1 4 4 ARG HD2 H 1 3.188 0.005 . 1 . . . A 4 ARG HD2 . 18440 1 24 . 1 1 4 4 ARG HD3 H 1 3.188 0.005 . 1 . . . A 4 ARG HD3 . 18440 1 25 . 1 1 4 4 ARG HE H 1 7.308 0.005 . 1 . . . A 4 ARG HE . 18440 1 26 . 1 1 4 4 ARG CA C 13 54.012 0.100 . 1 . . . A 4 ARG CA . 18440 1 27 . 1 1 4 4 ARG CB C 13 27.947 0.100 . 1 . . . A 4 ARG CB . 18440 1 28 . 1 1 4 4 ARG CG C 13 24.815 0.100 . 1 . . . A 4 ARG CG . 18440 1 29 . 1 1 4 4 ARG CD C 13 40.618 0.100 . 1 . . . A 4 ARG CD . 18440 1 30 . 1 1 5 5 ALA H H 1 8.787 0.005 . 1 . . . A 5 ALA H . 18440 1 31 . 1 1 5 5 ALA HA H 1 4.060 0.005 . 1 . . . A 5 ALA HA . 18440 1 32 . 1 1 5 5 ALA HB1 H 1 1.398 0.005 . 1 . . . A 5 ALA HB1 . 18440 1 33 . 1 1 5 5 ALA HB2 H 1 1.398 0.005 . 1 . . . A 5 ALA HB2 . 18440 1 34 . 1 1 5 5 ALA HB3 H 1 1.398 0.005 . 1 . . . A 5 ALA HB3 . 18440 1 35 . 1 1 5 5 ALA CA C 13 51.375 0.100 . 1 . . . A 5 ALA CA . 18440 1 36 . 1 1 5 5 ALA CB C 13 16.150 0.100 . 1 . . . A 5 ALA CB . 18440 1 37 . 1 1 6 6 GLU H H 1 8.728 0.005 . 1 . . . A 6 GLU H . 18440 1 38 . 1 1 6 6 GLU HA H 1 4.156 0.005 . 1 . . . A 6 GLU HA . 18440 1 39 . 1 1 6 6 GLU HB2 H 1 2.133 0.005 . 2 . . . A 6 GLU HB2 . 18440 1 40 . 1 1 6 6 GLU HB3 H 1 2.048 0.005 . 2 . . . A 6 GLU HB3 . 18440 1 41 . 1 1 6 6 GLU HG2 H 1 2.266 0.005 . 2 . . . A 6 GLU HG2 . 18440 1 42 . 1 1 6 6 GLU HG3 H 1 2.209 0.005 . 2 . . . A 6 GLU HG3 . 18440 1 43 . 1 1 6 6 GLU CA C 13 54.180 0.100 . 1 . . . A 6 GLU CA . 18440 1 44 . 1 1 6 6 GLU CB C 13 25.639 0.100 . 1 . . . A 6 GLU CB . 18440 1 45 . 1 1 6 6 GLU CG C 13 32.988 0.100 . 1 . . . A 6 GLU CG . 18440 1 46 . 1 1 7 7 SER H H 1 7.879 0.005 . 1 . . . A 7 SER H . 18440 1 47 . 1 1 7 7 SER HA H 1 4.457 0.005 . 1 . . . A 7 SER HA . 18440 1 48 . 1 1 7 7 SER HB2 H 1 4.294 0.005 . 2 . . . A 7 SER HB2 . 18440 1 49 . 1 1 7 7 SER HB3 H 1 3.953 0.005 . 2 . . . A 7 SER HB3 . 18440 1 50 . 1 1 7 7 SER CA C 13 56.367 0.100 . 1 . . . A 7 SER CA . 18440 1 51 . 1 1 7 7 SER CB C 13 62.874 0.100 . 1 . . . A 7 SER CB . 18440 1 52 . 1 1 8 8 ASP H H 1 8.846 0.005 . 1 . . . A 8 ASP H . 18440 1 53 . 1 1 8 8 ASP HA H 1 4.326 0.005 . 1 . . . A 8 ASP HA . 18440 1 54 . 1 1 8 8 ASP HB2 H 1 2.566 0.005 . 1 . . . A 8 ASP HB2 . 18440 1 55 . 1 1 8 8 ASP HB3 H 1 2.566 0.005 . 1 . . . A 8 ASP HB3 . 18440 1 56 . 1 1 8 8 ASP CA C 13 54.012 0.100 . 1 . . . A 8 ASP CA . 18440 1 57 . 1 1 8 8 ASP CB C 13 37.841 0.100 . 1 . . . A 8 ASP CB . 18440 1 58 . 1 1 9 9 GLU H H 1 8.729 0.005 . 1 . . . A 9 GLU H . 18440 1 59 . 1 1 9 9 GLU HA H 1 3.676 0.005 . 1 . . . A 9 GLU HA . 18440 1 60 . 1 1 9 9 GLU HB2 H 1 1.094 0.005 . 2 . . . A 9 GLU HB2 . 18440 1 61 . 1 1 9 9 GLU HB3 H 1 1.617 0.005 . 2 . . . A 9 GLU HB3 . 18440 1 62 . 1 1 9 9 GLU HG2 H 1 1.935 0.005 . 1 . . . A 9 GLU HG2 . 18440 1 63 . 1 1 9 9 GLU HG3 H 1 1.935 0.005 . 1 . . . A 9 GLU HG3 . 18440 1 64 . 1 1 9 9 GLU CA C 13 56.844 0.100 . 1 . . . A 9 GLU CA . 18440 1 65 . 1 1 9 9 GLU CB C 13 25.776 0.100 . 1 . . . A 9 GLU CB . 18440 1 66 . 1 1 9 9 GLU CG C 13 33.462 0.100 . 1 . . . A 9 GLU CG . 18440 1 67 . 1 1 10 10 ALA H H 1 7.727 0.005 . 1 . . . A 10 ALA H . 18440 1 68 . 1 1 10 10 ALA HA H 1 3.557 0.005 . 1 . . . A 10 ALA HA . 18440 1 69 . 1 1 10 10 ALA HB1 H 1 1.312 0.005 . 1 . . . A 10 ALA HB1 . 18440 1 70 . 1 1 10 10 ALA HB2 H 1 1.312 0.005 . 1 . . . A 10 ALA HB2 . 18440 1 71 . 1 1 10 10 ALA HB3 H 1 1.312 0.005 . 1 . . . A 10 ALA HB3 . 18440 1 72 . 1 1 10 10 ALA CA C 13 51.718 0.100 . 1 . . . A 10 ALA CA . 18440 1 73 . 1 1 10 10 ALA CB C 13 16.387 0.100 . 1 . . . A 10 ALA CB . 18440 1 74 . 1 1 11 11 ARG H H 1 7.641 0.005 . 1 . . . A 11 ARG H . 18440 1 75 . 1 1 11 11 ARG HA H 1 3.887 0.005 . 1 . . . A 11 ARG HA . 18440 1 76 . 1 1 11 11 ARG HB2 H 1 1.798 0.005 . 1 . . . A 11 ARG HB2 . 18440 1 77 . 1 1 11 11 ARG HB3 H 1 1.798 0.005 . 1 . . . A 11 ARG HB3 . 18440 1 78 . 1 1 11 11 ARG HG2 H 1 1.658 0.005 . 2 . . . A 11 ARG HG2 . 18440 1 79 . 1 1 11 11 ARG HG3 H 1 1.528 0.005 . 2 . . . A 11 ARG HG3 . 18440 1 80 . 1 1 11 11 ARG HD2 H 1 3.107 0.005 . 1 . . . A 11 ARG HD2 . 18440 1 81 . 1 1 11 11 ARG HD3 H 1 3.107 0.005 . 1 . . . A 11 ARG HD3 . 18440 1 82 . 1 1 11 11 ARG HE H 1 7.132 0.005 . 1 . . . A 11 ARG HE . 18440 1 83 . 1 1 11 11 ARG CA C 13 55.778 0.100 . 1 . . . A 11 ARG CA . 18440 1 84 . 1 1 11 11 ARG CB C 13 27.348 0.100 . 1 . . . A 11 ARG CB . 18440 1 85 . 1 1 11 11 ARG CG C 13 25.049 0.100 . 1 . . . A 11 ARG CG . 18440 1 86 . 1 1 11 11 ARG CD C 13 40.677 0.100 . 1 . . . A 11 ARG CD . 18440 1 87 . 1 1 12 12 ARG H H 1 7.834 0.005 . 1 . . . A 12 ARG H . 18440 1 88 . 1 1 12 12 ARG HA H 1 4.043 0.005 . 1 . . . A 12 ARG HA . 18440 1 89 . 1 1 12 12 ARG HB2 H 1 1.736 0.005 . 1 . . . A 12 ARG HB2 . 18440 1 90 . 1 1 12 12 ARG HB3 H 1 1.736 0.005 . 1 . . . A 12 ARG HB3 . 18440 1 91 . 1 1 12 12 ARG HG2 H 1 1.652 0.005 . 2 . . . A 12 ARG HG2 . 18440 1 92 . 1 1 12 12 ARG HG3 H 1 1.529 0.005 . 2 . . . A 12 ARG HG3 . 18440 1 93 . 1 1 12 12 ARG HD2 H 1 3.102 0.005 . 1 . . . A 12 ARG HD2 . 18440 1 94 . 1 1 12 12 ARG HD3 H 1 3.102 0.005 . 1 . . . A 12 ARG HD3 . 18440 1 95 . 1 1 12 12 ARG HE H 1 7.289 0.005 . 1 . . . A 12 ARG HE . 18440 1 96 . 1 1 12 12 ARG CA C 13 55.358 0.100 . 1 . . . A 12 ARG CA . 18440 1 97 . 1 1 12 12 ARG CB C 13 27.548 0.100 . 1 . . . A 12 ARG CB . 18440 1 98 . 1 1 12 12 ARG CG C 13 24.713 0.100 . 1 . . . A 12 ARG CG . 18440 1 99 . 1 1 12 12 ARG CD C 13 40.647 0.100 . 1 . . . A 12 ARG CD . 18440 1 100 . 1 1 13 13 CYS H H 1 7.788 0.005 . 1 . . . A 13 CYS H . 18440 1 101 . 1 1 13 13 CYS HA H 1 4.505 0.005 . 1 . . . A 13 CYS HA . 18440 1 102 . 1 1 13 13 CYS HB2 H 1 3.011 0.005 . 1 . . . A 13 CYS HB2 . 18440 1 103 . 1 1 13 13 CYS HB3 H 1 3.011 0.005 . 1 . . . A 13 CYS HB3 . 18440 1 104 . 1 1 13 13 CYS CA C 13 54.573 0.100 . 1 . . . A 13 CYS CA . 18440 1 105 . 1 1 13 13 CYS CB C 13 38.616 0.100 . 1 . . . A 13 CYS CB . 18440 1 106 . 1 1 14 14 TYR H H 1 8.089 0.005 . 1 . . . A 14 TYR H . 18440 1 107 . 1 1 14 14 TYR HA H 1 4.269 0.005 . 1 . . . A 14 TYR HA . 18440 1 108 . 1 1 14 14 TYR HB2 H 1 2.997 0.005 . 1 . . . A 14 TYR HB2 . 18440 1 109 . 1 1 14 14 TYR HB3 H 1 2.997 0.005 . 1 . . . A 14 TYR HB3 . 18440 1 110 . 1 1 14 14 TYR HD1 H 1 7.051 0.005 . 1 . . . A 14 TYR HD1 . 18440 1 111 . 1 1 14 14 TYR HD2 H 1 7.051 0.005 . 1 . . . A 14 TYR HD2 . 18440 1 112 . 1 1 14 14 TYR HE1 H 1 6.772 0.005 . 1 . . . A 14 TYR HE1 . 18440 1 113 . 1 1 14 14 TYR HE2 H 1 6.772 0.005 . 1 . . . A 14 TYR HE2 . 18440 1 114 . 1 1 14 14 TYR CA C 13 56.928 0.100 . 1 . . . A 14 TYR CA . 18440 1 115 . 1 1 14 14 TYR CB C 13 35.313 0.100 . 1 . . . A 14 TYR CB . 18440 1 116 . 1 1 15 15 ASN H H 1 7.822 0.005 . 1 . . . A 15 ASN H . 18440 1 117 . 1 1 15 15 ASN HA H 1 4.520 0.005 . 1 . . . A 15 ASN HA . 18440 1 118 . 1 1 15 15 ASN HB2 H 1 2.888 0.005 . 2 . . . A 15 ASN HB2 . 18440 1 119 . 1 1 15 15 ASN HB3 H 1 2.574 0.005 . 2 . . . A 15 ASN HB3 . 18440 1 120 . 1 1 15 15 ASN HD21 H 1 7.478 0.005 . 2 . . . A 15 ASN HD21 . 18440 1 121 . 1 1 15 15 ASN HD22 H 1 6.819 0.005 . 2 . . . A 15 ASN HD22 . 18440 1 122 . 1 1 15 15 ASN CA C 13 50.646 0.100 . 1 . . . A 15 ASN CA . 18440 1 123 . 1 1 15 15 ASN CB C 13 36.263 0.100 . 1 . . . A 15 ASN CB . 18440 1 124 . 1 1 16 16 ASP H H 1 7.640 0.005 . 1 . . . A 16 ASP H . 18440 1 125 . 1 1 16 16 ASP HA H 1 5.080 0.005 . 1 . . . A 16 ASP HA . 18440 1 126 . 1 1 16 16 ASP HB2 H 1 3.094 0.005 . 2 . . . A 16 ASP HB2 . 18440 1 127 . 1 1 16 16 ASP HB3 H 1 2.565 0.005 . 2 . . . A 16 ASP HB3 . 18440 1 128 . 1 1 16 16 ASP CA C 13 48.031 0.100 . 1 . . . A 16 ASP CA . 18440 1 129 . 1 1 16 16 ASP CB C 13 40.317 0.100 . 1 . . . A 16 ASP CB . 18440 1 130 . 1 1 17 17 PRO HA H 1 4.400 0.005 . 1 . . . A 17 PRO HA . 18440 1 131 . 1 1 17 17 PRO HB2 H 1 1.936 0.005 . 2 . . . A 17 PRO HB2 . 18440 1 132 . 1 1 17 17 PRO HB3 H 1 2.365 0.005 . 2 . . . A 17 PRO HB3 . 18440 1 133 . 1 1 17 17 PRO HG2 H 1 2.000 0.005 . 1 . . . A 17 PRO HG2 . 18440 1 134 . 1 1 17 17 PRO HD2 H 1 3.954 0.005 . 2 . . . A 17 PRO HD2 . 18440 1 135 . 1 1 17 17 PRO HD3 H 1 3.910 0.005 . 2 . . . A 17 PRO HD3 . 18440 1 136 . 1 1 17 17 PRO CA C 13 61.584 0.100 . 1 . . . A 17 PRO CA . 18440 1 137 . 1 1 17 17 PRO CB C 13 29.626 0.100 . 1 . . . A 17 PRO CB . 18440 1 138 . 1 1 17 17 PRO CG C 13 24.450 0.100 . 1 . . . A 17 PRO CG . 18440 1 139 . 1 1 17 17 PRO CD C 13 48.476 0.100 . 1 . . . A 17 PRO CD . 18440 1 140 . 1 1 18 18 LYS H H 1 8.278 0.005 . 1 . . . A 18 LYS H . 18440 1 141 . 1 1 18 18 LYS HA H 1 4.235 0.005 . 1 . . . A 18 LYS HA . 18440 1 142 . 1 1 18 18 LYS HB2 H 1 1.808 0.005 . 2 . . . A 18 LYS HB2 . 18440 1 143 . 1 1 18 18 LYS HB3 H 1 1.852 0.005 . 2 . . . A 18 LYS HB3 . 18440 1 144 . 1 1 18 18 LYS HG2 H 1 1.418 0.005 . 2 . . . A 18 LYS HG2 . 18440 1 145 . 1 1 18 18 LYS HG3 H 1 1.363 0.005 . 2 . . . A 18 LYS HG3 . 18440 1 146 . 1 1 18 18 LYS HD2 H 1 1.662 0.005 . 1 . . . A 18 LYS HD2 . 18440 1 147 . 1 1 18 18 LYS HD3 H 1 1.662 0.005 . 1 . . . A 18 LYS HD3 . 18440 1 148 . 1 1 18 18 LYS HE2 H 1 2.967 0.005 . 1 . . . A 18 LYS HE2 . 18440 1 149 . 1 1 18 18 LYS HE3 H 1 2.967 0.005 . 1 . . . A 18 LYS HE3 . 18440 1 150 . 1 1 18 18 LYS CA C 13 53.310 0.100 . 1 . . . A 18 LYS CA . 18440 1 151 . 1 1 18 18 LYS CB C 13 29.145 0.100 . 1 . . . A 18 LYS CB . 18440 1 152 . 1 1 18 18 LYS CG C 13 22.326 0.100 . 1 . . . A 18 LYS CG . 18440 1 153 . 1 1 18 18 LYS CD C 13 26.011 0.100 . 1 . . . A 18 LYS CD . 18440 1 154 . 1 1 18 18 LYS CE C 13 39.507 0.100 . 1 . . . A 18 LYS CE . 18440 1 155 . 1 1 19 19 CYS H H 1 7.968 0.005 . 1 . . . A 19 CYS H . 18440 1 156 . 1 1 19 19 CYS HA H 1 4.500 0.005 . 1 . . . A 19 CYS HA . 18440 1 157 . 1 1 19 19 CYS HB2 H 1 3.570 0.005 . 2 . . . A 19 CYS HB2 . 18440 1 158 . 1 1 19 19 CYS HB3 H 1 3.535 0.005 . 2 . . . A 19 CYS HB3 . 18440 1 159 . 1 1 19 19 CYS CA C 13 54.152 0.100 . 1 . . . A 19 CYS CA . 18440 1 160 . 1 1 19 19 CYS CB C 13 41.021 0.100 . 1 . . . A 19 CYS CB . 18440 1 161 . 1 1 20 20 SER H H 1 8.649 0.005 . 1 . . . A 20 SER H . 18440 1 162 . 1 1 20 20 SER HA H 1 4.478 0.005 . 1 . . . A 20 SER HA . 18440 1 163 . 1 1 20 20 SER HB2 H 1 3.969 0.005 . 2 . . . A 20 SER HB2 . 18440 1 164 . 1 1 20 20 SER HB3 H 1 3.822 0.005 . 2 . . . A 20 SER HB3 . 18440 1 165 . 1 1 20 20 SER CA C 13 55.358 0.100 . 1 . . . A 20 SER CA . 18440 1 166 . 1 1 20 20 SER CB C 13 61.163 0.100 . 1 . . . A 20 SER CB . 18440 1 167 . 1 1 21 21 ASP H H 1 7.969 0.005 . 1 . . . A 21 ASP H . 18440 1 168 . 1 1 21 21 ASP HA H 1 4.622 0.005 . 1 . . . A 21 ASP HA . 18440 1 169 . 1 1 21 21 ASP HB2 H 1 2.700 0.005 . 1 . . . A 21 ASP HB2 . 18440 1 170 . 1 1 21 21 ASP HB3 H 1 2.700 0.005 . 1 . . . A 21 ASP HB3 . 18440 1 171 . 1 1 21 21 ASP CB C 13 38.777 0.100 . 1 . . . A 21 ASP CB . 18440 1 172 . 1 1 22 22 SER H H 1 8.122 0.005 . 1 . . . A 22 SER H . 18440 1 173 . 1 1 22 22 SER HA H 1 4.482 0.005 . 1 . . . A 22 SER HA . 18440 1 174 . 1 1 22 22 SER HB2 H 1 3.761 0.005 . 2 . . . A 22 SER HB2 . 18440 1 175 . 1 1 22 22 SER HB3 H 1 3.737 0.005 . 2 . . . A 22 SER HB3 . 18440 1 176 . 1 1 22 22 SER CA C 13 55.498 0.100 . 1 . . . A 22 SER CA . 18440 1 177 . 1 1 22 22 SER CB C 13 61.780 0.100 . 1 . . . A 22 SER CB . 18440 1 178 . 1 1 23 23 VAL H H 1 7.746 0.005 . 1 . . . A 23 VAL H . 18440 1 179 . 1 1 23 23 VAL HA H 1 4.207 0.005 . 1 . . . A 23 VAL HA . 18440 1 180 . 1 1 23 23 VAL HB H 1 1.897 0.005 . 1 . . . A 23 VAL HB . 18440 1 181 . 1 1 23 23 VAL HG11 H 1 0.962 0.005 . 2 . . . A 23 VAL HG11 . 18440 1 182 . 1 1 23 23 VAL HG12 H 1 0.962 0.005 . 2 . . . A 23 VAL HG12 . 18440 1 183 . 1 1 23 23 VAL HG13 H 1 0.962 0.005 . 2 . . . A 23 VAL HG13 . 18440 1 184 . 1 1 23 23 VAL HG21 H 1 0.917 0.005 . 2 . . . A 23 VAL HG21 . 18440 1 185 . 1 1 23 23 VAL HG22 H 1 0.917 0.005 . 2 . . . A 23 VAL HG22 . 18440 1 186 . 1 1 23 23 VAL HG23 H 1 0.917 0.005 . 2 . . . A 23 VAL HG23 . 18440 1 187 . 1 1 23 23 VAL CA C 13 58.948 0.100 . 1 . . . A 23 VAL CA . 18440 1 188 . 1 1 23 23 VAL CG1 C 13 18.798 0.100 . 1 . . . A 23 VAL CG1 . 18440 1 189 . 1 1 23 23 VAL CG2 C 13 18.554 0.100 . 1 . . . A 23 VAL CG2 . 18440 1 190 . 1 1 24 24 CYS H H 1 8.640 0.005 . 1 . . . A 24 CYS H . 18440 1 191 . 1 1 24 24 CYS HA H 1 4.511 0.005 . 1 . . . A 24 CYS HA . 18440 1 192 . 1 1 24 24 CYS HB2 H 1 3.229 0.005 . 2 . . . A 24 CYS HB2 . 18440 1 193 . 1 1 24 24 CYS HB3 H 1 2.704 0.005 . 2 . . . A 24 CYS HB3 . 18440 1 194 . 1 1 24 24 CYS CA C 13 52.441 0.100 . 1 . . . A 24 CYS CA . 18440 1 195 . 1 1 24 24 CYS CB C 13 38.017 0.100 . 1 . . . A 24 CYS CB . 18440 1 196 . 1 1 25 25 LYS H H 1 8.098 0.005 . 1 . . . A 25 LYS H . 18440 1 197 . 1 1 25 25 LYS HA H 1 4.141 0.005 . 1 . . . A 25 LYS HA . 18440 1 198 . 1 1 25 25 LYS HB2 H 1 1.801 0.005 . 2 . . . A 25 LYS HB2 . 18440 1 199 . 1 1 25 25 LYS HB3 H 1 1.672 0.005 . 2 . . . A 25 LYS HB3 . 18440 1 200 . 1 1 25 25 LYS HG2 H 1 1.386 0.005 . 1 . . . A 25 LYS HG2 . 18440 1 201 . 1 1 25 25 LYS HG3 H 1 1.386 0.005 . 1 . . . A 25 LYS HG3 . 18440 1 202 . 1 1 25 25 LYS HD2 H 1 1.615 0.005 . 1 . . . A 25 LYS HD2 . 18440 1 203 . 1 1 25 25 LYS HD3 H 1 1.615 0.005 . 1 . . . A 25 LYS HD3 . 18440 1 204 . 1 1 25 25 LYS HE2 H 1 2.966 0.005 . 1 . . . A 25 LYS HE2 . 18440 1 205 . 1 1 25 25 LYS HE3 H 1 2.966 0.005 . 1 . . . A 25 LYS HE3 . 18440 1 206 . 1 1 25 25 LYS CA C 13 55.077 0.100 . 1 . . . A 25 LYS CA . 18440 1 207 . 1 1 25 25 LYS CB C 13 31.194 0.100 . 1 . . . A 25 LYS CB . 18440 1 208 . 1 1 25 25 LYS CG C 13 22.109 0.100 . 1 . . . A 25 LYS CG . 18440 1 209 . 1 1 25 25 LYS CD C 13 26.410 0.100 . 1 . . . A 25 LYS CD . 18440 1 210 . 1 1 25 25 LYS CE C 13 39.230 0.100 . 1 . . . A 25 LYS CE . 18440 1 stop_ save_