data_1675 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1675 _Entry.Title ; Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer Formation ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Robert Oswald . E. . 1675 2 Michael Sutcliffe . J. . 1675 3 Michelle Bamberger . . . 1675 4 Ralph Loring . H. . 1675 5 Emory Braswell . . . 1675 6 Christopher Dobson . M. . 1675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 391 1675 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 5 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1675 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1675 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 1675 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1675 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1675 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1675 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Oswald, Robert E., Sutcliffe, Michael J., Bamberger, Michelle, Loring, Ralph H., Braswell, Emory, Dobson, Christopher M., "Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer Formation," Biochemistry 30, 4901-4909 (1991). ; _Citation.Title ; Solution Structure of Neuronal Bungarotoxin Determined by Two-Dimensional NMR Spectroscopy: Sequence-Specific Assignments, Secondary Structure, and Dimer Formation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 30 _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 4901 _Citation.Page_last 4909 _Citation.Year 1991 _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 Robert Oswald . E. . 1675 1 2 Michael Sutcliffe . J. . 1675 1 3 Michelle Bamberger . . . 1675 1 4 Ralph Loring . H. . 1675 1 5 Emory Braswell . . . 1675 1 6 Christopher Dobson . M. . 1675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_kappa-bungarotoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_kappa-bungarotoxin _Assembly.Entry_ID 1675 _Assembly.ID 1 _Assembly.Name kappa-bungarotoxin _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 . _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 kappa-bungarotoxin 1 $kappa-bungarotoxin . . . . . . . . . 1675 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID kappa-bungarotoxin system 1675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_kappa-bungarotoxin _Entity.Sf_category entity _Entity.Sf_framecode kappa-bungarotoxin _Entity.Entry_ID 1675 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name kappa-bungarotoxin _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 ; RTCLISPSSTPQTCPNGQDI CFLKAQCDKFCSIRGPVIEQ GCVATCPQFRSNYRSLLCCT TDNCNH ; _Entity.Polymer_seq_one_letter_code ; RTCLISPSSTPQTCPNGQDI CFLKAQCDKFCSIRGPVIEQ GCVATCPQFRSNYRSLLCCT TDNCNH ; _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 66 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1KBA . "Crystal Structure Of Kappa-Bungarotoxin At 2.3-Angstrom Resolution" . . . . . 100.00 66 100.00 100.00 6.11e-39 . . . . 1675 1 2 no PDB 2NBT . "Neuronal Bungarotoxin, Nmr, 10 Structures" . . . . . 100.00 66 100.00 100.00 6.11e-39 . . . . 1675 1 3 no EMBL CAA69971 . "kappa-bungarotoxin [Bungarus multicinctus]" . . . . . 100.00 87 100.00 100.00 1.45e-39 . . . . 1675 1 4 no EMBL CAA72433 . "kappa-bungarotoxin [Bungarus multicinctus]" . . . . . 100.00 87 100.00 100.00 1.45e-39 . . . . 1675 1 5 no GB AAL30054 . "kappa 1a bungaratoxin [Bungarus candidus]" . . . . . 100.00 87 98.48 98.48 1.09e-38 . . . . 1675 1 6 no GB AAL30055 . "kappa 1b bungaratoxin [Bungarus candidus]" . . . . . 100.00 87 96.97 96.97 9.33e-38 . . . . 1675 1 7 no SP P01398 . "RecName: Full=Kappa-bungarotoxin; Short=Kappa-bgt; AltName: Full=Kappa-1-bungarotoxin; AltName: Full=Long neurotoxin 2; AltName" . . . . . 100.00 87 100.00 100.00 1.45e-39 . . . . 1675 1 8 no SP Q8AY55 . "RecName: Full=Kappa 1b-bungarotoxin; Flags: Precursor" . . . . . 100.00 87 96.97 96.97 9.33e-38 . . . . 1675 1 9 no SP Q8AY56 . "RecName: Full=Kappa 1a-bungarotoxin; Flags: Precursor" . . . . . 100.00 87 98.48 98.48 1.09e-38 . . . . 1675 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID kappa-bungarotoxin common 1675 1 'nBgt, Bgt3.1, toxin F' variant 1675 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 . ARG . 1675 1 2 . THR . 1675 1 3 . CYS . 1675 1 4 . LEU . 1675 1 5 . ILE . 1675 1 6 . SER . 1675 1 7 . PRO . 1675 1 8 . SER . 1675 1 9 . SER . 1675 1 10 . THR . 1675 1 11 . PRO . 1675 1 12 . GLN . 1675 1 13 . THR . 1675 1 14 . CYS . 1675 1 15 . PRO . 1675 1 16 . ASN . 1675 1 17 . GLY . 1675 1 18 . GLN . 1675 1 19 . ASP . 1675 1 20 . ILE . 1675 1 21 . CYS . 1675 1 22 . PHE . 1675 1 23 . LEU . 1675 1 24 . LYS . 1675 1 25 . ALA . 1675 1 26 . GLN . 1675 1 27 . CYS . 1675 1 28 . ASP . 1675 1 29 . LYS . 1675 1 30 . PHE . 1675 1 31 . CYS . 1675 1 32 . SER . 1675 1 33 . ILE . 1675 1 34 . ARG . 1675 1 35 . GLY . 1675 1 36 . PRO . 1675 1 37 . VAL . 1675 1 38 . ILE . 1675 1 39 . GLU . 1675 1 40 . GLN . 1675 1 41 . GLY . 1675 1 42 . CYS . 1675 1 43 . VAL . 1675 1 44 . ALA . 1675 1 45 . THR . 1675 1 46 . CYS . 1675 1 47 . PRO . 1675 1 48 . GLN . 1675 1 49 . PHE . 1675 1 50 . ARG . 1675 1 51 . SER . 1675 1 52 . ASN . 1675 1 53 . TYR . 1675 1 54 . ARG . 1675 1 55 . SER . 1675 1 56 . LEU . 1675 1 57 . LEU . 1675 1 58 . CYS . 1675 1 59 . CYS . 1675 1 60 . THR . 1675 1 61 . THR . 1675 1 62 . ASP . 1675 1 63 . ASN . 1675 1 64 . CYS . 1675 1 65 . ASN . 1675 1 66 . HIS . 1675 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 . ARG 1 1 1675 1 . THR 2 2 1675 1 . CYS 3 3 1675 1 . LEU 4 4 1675 1 . ILE 5 5 1675 1 . SER 6 6 1675 1 . PRO 7 7 1675 1 . SER 8 8 1675 1 . SER 9 9 1675 1 . THR 10 10 1675 1 . PRO 11 11 1675 1 . GLN 12 12 1675 1 . THR 13 13 1675 1 . CYS 14 14 1675 1 . PRO 15 15 1675 1 . ASN 16 16 1675 1 . GLY 17 17 1675 1 . GLN 18 18 1675 1 . ASP 19 19 1675 1 . ILE 20 20 1675 1 . CYS 21 21 1675 1 . PHE 22 22 1675 1 . LEU 23 23 1675 1 . LYS 24 24 1675 1 . ALA 25 25 1675 1 . GLN 26 26 1675 1 . CYS 27 27 1675 1 . ASP 28 28 1675 1 . LYS 29 29 1675 1 . PHE 30 30 1675 1 . CYS 31 31 1675 1 . SER 32 32 1675 1 . ILE 33 33 1675 1 . ARG 34 34 1675 1 . GLY 35 35 1675 1 . PRO 36 36 1675 1 . VAL 37 37 1675 1 . ILE 38 38 1675 1 . GLU 39 39 1675 1 . GLN 40 40 1675 1 . GLY 41 41 1675 1 . CYS 42 42 1675 1 . VAL 43 43 1675 1 . ALA 44 44 1675 1 . THR 45 45 1675 1 . CYS 46 46 1675 1 . PRO 47 47 1675 1 . GLN 48 48 1675 1 . PHE 49 49 1675 1 . ARG 50 50 1675 1 . SER 51 51 1675 1 . ASN 52 52 1675 1 . TYR 53 53 1675 1 . ARG 54 54 1675 1 . SER 55 55 1675 1 . LEU 56 56 1675 1 . LEU 57 57 1675 1 . CYS 58 58 1675 1 . CYS 59 59 1675 1 . THR 60 60 1675 1 . THR 61 61 1675 1 . ASP 62 62 1675 1 . ASN 63 63 1675 1 . CYS 64 64 1675 1 . ASN 65 65 1675 1 . HIS 66 66 1675 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 1675 _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 $kappa-bungarotoxin . 8616 organism . 'Bungarus multicinctus' 'banded krait' . . Eukaryota Metazoa Bungarus multicinctus generic . . . . . . . . . . . venom . . . . . . . . 1675 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 1675 _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 $kappa-bungarotoxin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1675 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1675 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1675 _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 4.2 . na 1675 1 temperature 310 . K 1675 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1675 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1675 _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 unknown unknown . 0 'spectrometer information not available' . . 1675 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 1675 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1675 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1675 _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 . H2O/HDO . . . . . ppm 4.65 . . . . . . 1 $entry_citation . . 1 $entry_citation 1675 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1675 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 1675 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 THR H H 1 8.35 . . 1 . . . . . . . . 1675 1 2 . 1 1 2 2 THR HA H 1 5.17 . . 1 . . . . . . . . 1675 1 3 . 1 1 2 2 THR HB H 1 3.78 . . 1 . . . . . . . . 1675 1 4 . 1 1 2 2 THR HG21 H 1 1.1 . . 1 . . . . . . . . 1675 1 5 . 1 1 2 2 THR HG22 H 1 1.1 . . 1 . . . . . . . . 1675 1 6 . 1 1 2 2 THR HG23 H 1 1.1 . . 1 . . . . . . . . 1675 1 7 . 1 1 3 3 CYS H H 1 8.38 . . 1 . . . . . . . . 1675 1 8 . 1 1 3 3 CYS HA H 1 4.98 . . 1 . . . . . . . . 1675 1 9 . 1 1 3 3 CYS HB2 H 1 2.88 . . 2 . . . . . . . . 1675 1 10 . 1 1 3 3 CYS HB3 H 1 2.55 . . 2 . . . . . . . . 1675 1 11 . 1 1 4 4 LEU H H 1 8.8 . . 1 . . . . . . . . 1675 1 12 . 1 1 4 4 LEU HA H 1 4.14 . . 1 . . . . . . . . 1675 1 13 . 1 1 4 4 LEU HB2 H 1 1.41 . . 1 . . . . . . . . 1675 1 14 . 1 1 4 4 LEU HB3 H 1 1.41 . . 1 . . . . . . . . 1675 1 15 . 1 1 4 4 LEU HG H 1 1.315 . . 1 . . . . . . . . 1675 1 16 . 1 1 4 4 LEU HD11 H 1 .58 . . 2 . . . . . . . . 1675 1 17 . 1 1 4 4 LEU HD12 H 1 .58 . . 2 . . . . . . . . 1675 1 18 . 1 1 4 4 LEU HD13 H 1 .58 . . 2 . . . . . . . . 1675 1 19 . 1 1 4 4 LEU HD21 H 1 .475 . . 2 . . . . . . . . 1675 1 20 . 1 1 4 4 LEU HD22 H 1 .475 . . 2 . . . . . . . . 1675 1 21 . 1 1 4 4 LEU HD23 H 1 .475 . . 2 . . . . . . . . 1675 1 22 . 1 1 5 5 ILE H H 1 8.01 . . 1 . . . . . . . . 1675 1 23 . 1 1 5 5 ILE HA H 1 4.61 . . 1 . . . . . . . . 1675 1 24 . 1 1 5 5 ILE HB H 1 1.94 . . 1 . . . . . . . . 1675 1 25 . 1 1 5 5 ILE HG12 H 1 1.51 . . 2 . . . . . . . . 1675 1 26 . 1 1 5 5 ILE HG13 H 1 1.38 . . 2 . . . . . . . . 1675 1 27 . 1 1 5 5 ILE HG21 H 1 1.09 . . 1 . . . . . . . . 1675 1 28 . 1 1 5 5 ILE HG22 H 1 1.09 . . 1 . . . . . . . . 1675 1 29 . 1 1 5 5 ILE HG23 H 1 1.09 . . 1 . . . . . . . . 1675 1 30 . 1 1 5 5 ILE HD11 H 1 .76 . . 1 . . . . . . . . 1675 1 31 . 1 1 5 5 ILE HD12 H 1 .76 . . 1 . . . . . . . . 1675 1 32 . 1 1 5 5 ILE HD13 H 1 .76 . . 1 . . . . . . . . 1675 1 33 . 1 1 6 6 SER H H 1 8.2 . . 1 . . . . . . . . 1675 1 34 . 1 1 6 6 SER HA H 1 4.74 . . 1 . . . . . . . . 1675 1 35 . 1 1 6 6 SER HB2 H 1 4.21 . . 2 . . . . . . . . 1675 1 36 . 1 1 6 6 SER HB3 H 1 4.14 . . 2 . . . . . . . . 1675 1 37 . 1 1 8 8 SER H H 1 8.16 . . 1 . . . . . . . . 1675 1 38 . 1 1 8 8 SER HA H 1 4.41 . . 1 . . . . . . . . 1675 1 39 . 1 1 8 8 SER HB2 H 1 3.94 . . 1 . . . . . . . . 1675 1 40 . 1 1 8 8 SER HB3 H 1 3.94 . . 1 . . . . . . . . 1675 1 41 . 1 1 9 9 SER H H 1 8.725 . . 1 . . . . . . . . 1675 1 42 . 1 1 9 9 SER HA H 1 3.435 . . 1 . . . . . . . . 1675 1 43 . 1 1 9 9 SER HB2 H 1 4.105 . . 2 . . . . . . . . 1675 1 44 . 1 1 9 9 SER HB3 H 1 3.955 . . 2 . . . . . . . . 1675 1 45 . 1 1 10 10 THR H H 1 7.34 . . 1 . . . . . . . . 1675 1 46 . 1 1 10 10 THR HA H 1 4.71 . . 1 . . . . . . . . 1675 1 47 . 1 1 10 10 THR HB H 1 4.12 . . 1 . . . . . . . . 1675 1 48 . 1 1 10 10 THR HG21 H 1 1.17 . . 1 . . . . . . . . 1675 1 49 . 1 1 10 10 THR HG22 H 1 1.17 . . 1 . . . . . . . . 1675 1 50 . 1 1 10 10 THR HG23 H 1 1.17 . . 1 . . . . . . . . 1675 1 51 . 1 1 11 11 PRO HB2 H 1 1.9 . . 1 . . . . . . . . 1675 1 52 . 1 1 11 11 PRO HB3 H 1 1.9 . . 1 . . . . . . . . 1675 1 53 . 1 1 11 11 PRO HG2 H 1 2.01 . . 2 . . . . . . . . 1675 1 54 . 1 1 11 11 PRO HG3 H 1 1.695 . . 2 . . . . . . . . 1675 1 55 . 1 1 11 11 PRO HD2 H 1 3.7 . . 2 . . . . . . . . 1675 1 56 . 1 1 11 11 PRO HD3 H 1 3.605 . . 2 . . . . . . . . 1675 1 57 . 1 1 12 12 GLN H H 1 8.92 . . 1 . . . . . . . . 1675 1 58 . 1 1 12 12 GLN HA H 1 4.59 . . 1 . . . . . . . . 1675 1 59 . 1 1 12 12 GLN HB2 H 1 2.05 . . 2 . . . . . . . . 1675 1 60 . 1 1 12 12 GLN HB3 H 1 1.82 . . 2 . . . . . . . . 1675 1 61 . 1 1 12 12 GLN HG2 H 1 2.44 . . 2 . . . . . . . . 1675 1 62 . 1 1 12 12 GLN HG3 H 1 2.345 . . 2 . . . . . . . . 1675 1 63 . 1 1 12 12 GLN HE21 H 1 7.29 . . 2 . . . . . . . . 1675 1 64 . 1 1 12 12 GLN HE22 H 1 6.795 . . 2 . . . . . . . . 1675 1 65 . 1 1 13 13 THR H H 1 8.53 . . 1 . . . . . . . . 1675 1 66 . 1 1 13 13 THR HA H 1 4.29 . . 1 . . . . . . . . 1675 1 67 . 1 1 13 13 THR HB H 1 3.96 . . 1 . . . . . . . . 1675 1 68 . 1 1 13 13 THR HG21 H 1 1.27 . . 1 . . . . . . . . 1675 1 69 . 1 1 13 13 THR HG22 H 1 1.27 . . 1 . . . . . . . . 1675 1 70 . 1 1 13 13 THR HG23 H 1 1.27 . . 1 . . . . . . . . 1675 1 71 . 1 1 14 14 CYS H H 1 9.025 . . 1 . . . . . . . . 1675 1 72 . 1 1 14 14 CYS HA H 1 5.01 . . 1 . . . . . . . . 1675 1 73 . 1 1 14 14 CYS HB2 H 1 3.435 . . 2 . . . . . . . . 1675 1 74 . 1 1 14 14 CYS HB3 H 1 2.755 . . 2 . . . . . . . . 1675 1 75 . 1 1 15 15 PRO HG2 H 1 2.01 . . 1 . . . . . . . . 1675 1 76 . 1 1 15 15 PRO HG3 H 1 2.01 . . 1 . . . . . . . . 1675 1 77 . 1 1 15 15 PRO HD2 H 1 3.955 . . 2 . . . . . . . . 1675 1 78 . 1 1 15 15 PRO HD3 H 1 3.43 . . 2 . . . . . . . . 1675 1 79 . 1 1 16 16 ASN H H 1 8.2 . . 1 . . . . . . . . 1675 1 80 . 1 1 16 16 ASN HA H 1 4.37 . . 1 . . . . . . . . 1675 1 81 . 1 1 16 16 ASN HB2 H 1 2.7 . . 1 . . . . . . . . 1675 1 82 . 1 1 16 16 ASN HB3 H 1 2.7 . . 1 . . . . . . . . 1675 1 83 . 1 1 17 17 GLY H H 1 8.88 . . 1 . . . . . . . . 1675 1 84 . 1 1 17 17 GLY HA2 H 1 3.7 . . 2 . . . . . . . . 1675 1 85 . 1 1 17 17 GLY HA3 H 1 4.24 . . 2 . . . . . . . . 1675 1 86 . 1 1 18 18 GLN H H 1 8.475 . . 1 . . . . . . . . 1675 1 87 . 1 1 18 18 GLN HA H 1 4.84 . . 1 . . . . . . . . 1675 1 88 . 1 1 19 19 ASP H H 1 8.635 . . 1 . . . . . . . . 1675 1 89 . 1 1 19 19 ASP HA H 1 4.83 . . 1 . . . . . . . . 1675 1 90 . 1 1 19 19 ASP HB2 H 1 3.39 . . 2 . . . . . . . . 1675 1 91 . 1 1 19 19 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 1675 1 92 . 1 1 20 20 ILE H H 1 7.47 . . 1 . . . . . . . . 1675 1 93 . 1 1 20 20 ILE HA H 1 4.34 . . 1 . . . . . . . . 1675 1 94 . 1 1 20 20 ILE HB H 1 1.94 . . 1 . . . . . . . . 1675 1 95 . 1 1 20 20 ILE HG12 H 1 1.01 . . 2 . . . . . . . . 1675 1 96 . 1 1 20 20 ILE HG13 H 1 .94 . . 2 . . . . . . . . 1675 1 97 . 1 1 21 21 CYS H H 1 8.8 . . 1 . . . . . . . . 1675 1 98 . 1 1 21 21 CYS HA H 1 5.98 . . 1 . . . . . . . . 1675 1 99 . 1 1 21 21 CYS HB2 H 1 3.05 . . 2 . . . . . . . . 1675 1 100 . 1 1 21 21 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 1675 1 101 . 1 1 22 22 PHE H H 1 9.13 . . 1 . . . . . . . . 1675 1 102 . 1 1 22 22 PHE HA H 1 6.3 . . 1 . . . . . . . . 1675 1 103 . 1 1 22 22 PHE HB2 H 1 3.145 . . 2 . . . . . . . . 1675 1 104 . 1 1 22 22 PHE HB3 H 1 2.725 . . 2 . . . . . . . . 1675 1 105 . 1 1 22 22 PHE HD1 H 1 6.805 . . 1 . . . . . . . . 1675 1 106 . 1 1 22 22 PHE HD2 H 1 6.805 . . 1 . . . . . . . . 1675 1 107 . 1 1 22 22 PHE HE1 H 1 7.025 . . 1 . . . . . . . . 1675 1 108 . 1 1 22 22 PHE HE2 H 1 7.025 . . 1 . . . . . . . . 1675 1 109 . 1 1 22 22 PHE HZ H 1 7.19 . . 1 . . . . . . . . 1675 1 110 . 1 1 23 23 LEU H H 1 9.11 . . 1 . . . . . . . . 1675 1 111 . 1 1 23 23 LEU HA H 1 4.955 . . 1 . . . . . . . . 1675 1 112 . 1 1 23 23 LEU HB2 H 1 1.545 . . 1 . . . . . . . . 1675 1 113 . 1 1 23 23 LEU HB3 H 1 1.545 . . 1 . . . . . . . . 1675 1 114 . 1 1 23 23 LEU HG H 1 1.36 . . 1 . . . . . . . . 1675 1 115 . 1 1 23 23 LEU HD11 H 1 .7 . . 2 . . . . . . . . 1675 1 116 . 1 1 23 23 LEU HD12 H 1 .7 . . 2 . . . . . . . . 1675 1 117 . 1 1 23 23 LEU HD13 H 1 .7 . . 2 . . . . . . . . 1675 1 118 . 1 1 23 23 LEU HD21 H 1 .63 . . 2 . . . . . . . . 1675 1 119 . 1 1 23 23 LEU HD22 H 1 .63 . . 2 . . . . . . . . 1675 1 120 . 1 1 23 23 LEU HD23 H 1 .63 . . 2 . . . . . . . . 1675 1 121 . 1 1 24 24 LYS H H 1 9.64 . . 1 . . . . . . . . 1675 1 122 . 1 1 24 24 LYS HA H 1 5.02 . . 1 . . . . . . . . 1675 1 123 . 1 1 24 24 LYS HB2 H 1 1.73 . . 2 . . . . . . . . 1675 1 124 . 1 1 24 24 LYS HB3 H 1 1.54 . . 2 . . . . . . . . 1675 1 125 . 1 1 24 24 LYS HG2 H 1 .96 . . 2 . . . . . . . . 1675 1 126 . 1 1 24 24 LYS HG3 H 1 .82 . . 2 . . . . . . . . 1675 1 127 . 1 1 24 24 LYS HD2 H 1 1.15 . . 1 . . . . . . . . 1675 1 128 . 1 1 24 24 LYS HD3 H 1 1.15 . . 1 . . . . . . . . 1675 1 129 . 1 1 24 24 LYS HE2 H 1 2.555 . . 1 . . . . . . . . 1675 1 130 . 1 1 24 24 LYS HE3 H 1 2.555 . . 1 . . . . . . . . 1675 1 131 . 1 1 25 25 ALA H H 1 8.74 . . 1 . . . . . . . . 1675 1 132 . 1 1 25 25 ALA HA H 1 5.43 . . 1 . . . . . . . . 1675 1 133 . 1 1 25 25 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 1675 1 134 . 1 1 25 25 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 1675 1 135 . 1 1 25 25 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 1675 1 136 . 1 1 26 26 GLN H H 1 8.98 . . 1 . . . . . . . . 1675 1 137 . 1 1 26 26 GLN HA H 1 4.88 . . 1 . . . . . . . . 1675 1 138 . 1 1 26 26 GLN HB2 H 1 2.225 . . 2 . . . . . . . . 1675 1 139 . 1 1 26 26 GLN HB3 H 1 1.98 . . 2 . . . . . . . . 1675 1 140 . 1 1 26 26 GLN HG2 H 1 2.3 . . 1 . . . . . . . . 1675 1 141 . 1 1 26 26 GLN HG3 H 1 2.3 . . 1 . . . . . . . . 1675 1 142 . 1 1 27 27 CYS H H 1 9.375 . . 1 . . . . . . . . 1675 1 143 . 1 1 27 27 CYS HA H 1 5.08 . . 1 . . . . . . . . 1675 1 144 . 1 1 27 27 CYS HB2 H 1 3.3 . . 2 . . . . . . . . 1675 1 145 . 1 1 27 27 CYS HB3 H 1 2.97 . . 2 . . . . . . . . 1675 1 146 . 1 1 28 28 ASP H H 1 8.29 . . 1 . . . . . . . . 1675 1 147 . 1 1 28 28 ASP HA H 1 4.8 . . 1 . . . . . . . . 1675 1 148 . 1 1 28 28 ASP HB2 H 1 3.06 . . 2 . . . . . . . . 1675 1 149 . 1 1 28 28 ASP HB3 H 1 2.8 . . 2 . . . . . . . . 1675 1 150 . 1 1 29 29 LYS H H 1 8.305 . . 1 . . . . . . . . 1675 1 151 . 1 1 29 29 LYS HA H 1 4.03 . . 1 . . . . . . . . 1675 1 152 . 1 1 29 29 LYS HB2 H 1 1.61 . . 2 . . . . . . . . 1675 1 153 . 1 1 29 29 LYS HB3 H 1 1.44 . . 2 . . . . . . . . 1675 1 154 . 1 1 29 29 LYS HG2 H 1 .98 . . 2 . . . . . . . . 1675 1 155 . 1 1 29 29 LYS HG3 H 1 .77 . . 2 . . . . . . . . 1675 1 156 . 1 1 29 29 LYS HD2 H 1 1.44 . . 1 . . . . . . . . 1675 1 157 . 1 1 29 29 LYS HD3 H 1 1.44 . . 1 . . . . . . . . 1675 1 158 . 1 1 29 29 LYS HE2 H 1 2.8 . . 1 . . . . . . . . 1675 1 159 . 1 1 29 29 LYS HE3 H 1 2.8 . . 1 . . . . . . . . 1675 1 160 . 1 1 29 29 LYS HZ1 H 1 7.42 . . 1 . . . . . . . . 1675 1 161 . 1 1 29 29 LYS HZ2 H 1 7.42 . . 1 . . . . . . . . 1675 1 162 . 1 1 29 29 LYS HZ3 H 1 7.42 . . 1 . . . . . . . . 1675 1 163 . 1 1 30 30 PHE H H 1 8.385 . . 1 . . . . . . . . 1675 1 164 . 1 1 30 30 PHE HA H 1 4.775 . . 1 . . . . . . . . 1675 1 165 . 1 1 30 30 PHE HB2 H 1 3.4 . . 2 . . . . . . . . 1675 1 166 . 1 1 30 30 PHE HB3 H 1 3.02 . . 2 . . . . . . . . 1675 1 167 . 1 1 30 30 PHE HD1 H 1 7.24 . . 1 . . . . . . . . 1675 1 168 . 1 1 30 30 PHE HD2 H 1 7.24 . . 1 . . . . . . . . 1675 1 169 . 1 1 30 30 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 1675 1 170 . 1 1 30 30 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 1675 1 171 . 1 1 30 30 PHE HZ H 1 7.315 . . 1 . . . . . . . . 1675 1 172 . 1 1 31 31 CYS H H 1 8.045 . . 1 . . . . . . . . 1675 1 173 . 1 1 31 31 CYS HA H 1 4.08 . . 1 . . . . . . . . 1675 1 174 . 1 1 31 31 CYS HB2 H 1 3.575 . . 2 . . . . . . . . 1675 1 175 . 1 1 31 31 CYS HB3 H 1 3.205 . . 2 . . . . . . . . 1675 1 176 . 1 1 32 32 SER H H 1 8.75 . . 1 . . . . . . . . 1675 1 177 . 1 1 32 32 SER HA H 1 4.29 . . 1 . . . . . . . . 1675 1 178 . 1 1 32 32 SER HB2 H 1 3.995 . . 1 . . . . . . . . 1675 1 179 . 1 1 32 32 SER HB3 H 1 3.995 . . 1 . . . . . . . . 1675 1 180 . 1 1 33 33 ILE H H 1 7.52 . . 1 . . . . . . . . 1675 1 181 . 1 1 33 33 ILE HA H 1 4.305 . . 1 . . . . . . . . 1675 1 182 . 1 1 33 33 ILE HB H 1 1.915 . . 1 . . . . . . . . 1675 1 183 . 1 1 33 33 ILE HG12 H 1 1.56 . . 2 . . . . . . . . 1675 1 184 . 1 1 33 33 ILE HG13 H 1 1.265 . . 2 . . . . . . . . 1675 1 185 . 1 1 33 33 ILE HG21 H 1 .97 . . 1 . . . . . . . . 1675 1 186 . 1 1 33 33 ILE HG22 H 1 .97 . . 1 . . . . . . . . 1675 1 187 . 1 1 33 33 ILE HG23 H 1 .97 . . 1 . . . . . . . . 1675 1 188 . 1 1 33 33 ILE HD11 H 1 .915 . . 1 . . . . . . . . 1675 1 189 . 1 1 33 33 ILE HD12 H 1 .915 . . 1 . . . . . . . . 1675 1 190 . 1 1 33 33 ILE HD13 H 1 .915 . . 1 . . . . . . . . 1675 1 191 . 1 1 34 34 ARG H H 1 8.105 . . 1 . . . . . . . . 1675 1 192 . 1 1 34 34 ARG HA H 1 4.61 . . 1 . . . . . . . . 1675 1 193 . 1 1 34 34 ARG HB2 H 1 2.14 . . 2 . . . . . . . . 1675 1 194 . 1 1 34 34 ARG HB3 H 1 1.93 . . 2 . . . . . . . . 1675 1 195 . 1 1 34 34 ARG HG2 H 1 1.73 . . 2 . . . . . . . . 1675 1 196 . 1 1 34 34 ARG HG3 H 1 1.645 . . 2 . . . . . . . . 1675 1 197 . 1 1 34 34 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 1675 1 198 . 1 1 34 34 ARG HD3 H 1 3.1 . . 2 . . . . . . . . 1675 1 199 . 1 1 34 34 ARG HE H 1 7.1 . . 1 . . . . . . . . 1675 1 200 . 1 1 35 35 GLY H H 1 7.72 . . 1 . . . . . . . . 1675 1 201 . 1 1 35 35 GLY HA2 H 1 4.01 . . 2 . . . . . . . . 1675 1 202 . 1 1 35 35 GLY HA3 H 1 4.4 . . 2 . . . . . . . . 1675 1 203 . 1 1 36 36 PRO HB2 H 1 2.96 . . 2 . . . . . . . . 1675 1 204 . 1 1 36 36 PRO HB3 H 1 2.79 . . 2 . . . . . . . . 1675 1 205 . 1 1 36 36 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 1675 1 206 . 1 1 36 36 PRO HG3 H 1 1.835 . . 2 . . . . . . . . 1675 1 207 . 1 1 36 36 PRO HD2 H 1 3.71 . . 2 . . . . . . . . 1675 1 208 . 1 1 36 36 PRO HD3 H 1 3.51 . . 2 . . . . . . . . 1675 1 209 . 1 1 37 37 VAL H H 1 8.58 . . 1 . . . . . . . . 1675 1 210 . 1 1 37 37 VAL HA H 1 4.14 . . 1 . . . . . . . . 1675 1 211 . 1 1 37 37 VAL HB H 1 2.03 . . 1 . . . . . . . . 1675 1 212 . 1 1 37 37 VAL HG11 H 1 1.04 . . 2 . . . . . . . . 1675 1 213 . 1 1 37 37 VAL HG12 H 1 1.04 . . 2 . . . . . . . . 1675 1 214 . 1 1 37 37 VAL HG13 H 1 1.04 . . 2 . . . . . . . . 1675 1 215 . 1 1 37 37 VAL HG21 H 1 .94 . . 2 . . . . . . . . 1675 1 216 . 1 1 37 37 VAL HG22 H 1 .94 . . 2 . . . . . . . . 1675 1 217 . 1 1 37 37 VAL HG23 H 1 .94 . . 2 . . . . . . . . 1675 1 218 . 1 1 38 38 ILE H H 1 8.595 . . 1 . . . . . . . . 1675 1 219 . 1 1 38 38 ILE HA H 1 4.975 . . 1 . . . . . . . . 1675 1 220 . 1 1 38 38 ILE HB H 1 1.795 . . 1 . . . . . . . . 1675 1 221 . 1 1 38 38 ILE HG12 H 1 1.4 . . 2 . . . . . . . . 1675 1 222 . 1 1 38 38 ILE HG13 H 1 1.2 . . 2 . . . . . . . . 1675 1 223 . 1 1 38 38 ILE HG21 H 1 .69 . . 1 . . . . . . . . 1675 1 224 . 1 1 38 38 ILE HG22 H 1 .69 . . 1 . . . . . . . . 1675 1 225 . 1 1 38 38 ILE HG23 H 1 .69 . . 1 . . . . . . . . 1675 1 226 . 1 1 38 38 ILE HD11 H 1 .73 . . 1 . . . . . . . . 1675 1 227 . 1 1 38 38 ILE HD12 H 1 .73 . . 1 . . . . . . . . 1675 1 228 . 1 1 38 38 ILE HD13 H 1 .73 . . 1 . . . . . . . . 1675 1 229 . 1 1 39 39 GLU H H 1 9.01 . . 1 . . . . . . . . 1675 1 230 . 1 1 39 39 GLU HA H 1 4.74 . . 1 . . . . . . . . 1675 1 231 . 1 1 39 39 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 1675 1 232 . 1 1 39 39 GLU HB3 H 1 1.925 . . 2 . . . . . . . . 1675 1 233 . 1 1 39 39 GLU HG2 H 1 2.36 . . 2 . . . . . . . . 1675 1 234 . 1 1 39 39 GLU HG3 H 1 2.27 . . 2 . . . . . . . . 1675 1 235 . 1 1 40 40 GLN H H 1 8.765 . . 1 . . . . . . . . 1675 1 236 . 1 1 40 40 GLN HA H 1 4.61 . . 1 . . . . . . . . 1675 1 237 . 1 1 41 41 GLY H H 1 6.66 . . 1 . . . . . . . . 1675 1 238 . 1 1 41 41 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 1675 1 239 . 1 1 41 41 GLY HA3 H 1 4.27 . . 2 . . . . . . . . 1675 1 240 . 1 1 42 42 CYS H H 1 8.54 . . 1 . . . . . . . . 1675 1 241 . 1 1 42 42 CYS HA H 1 5.66 . . 1 . . . . . . . . 1675 1 242 . 1 1 42 42 CYS HB2 H 1 3.515 . . 2 . . . . . . . . 1675 1 243 . 1 1 42 42 CYS HB3 H 1 3.06 . . 2 . . . . . . . . 1675 1 244 . 1 1 43 43 VAL H H 1 9.46 . . 1 . . . . . . . . 1675 1 245 . 1 1 43 43 VAL HA H 1 4.49 . . 1 . . . . . . . . 1675 1 246 . 1 1 43 43 VAL HB H 1 2.235 . . 1 . . . . . . . . 1675 1 247 . 1 1 43 43 VAL HG11 H 1 .795 . . 2 . . . . . . . . 1675 1 248 . 1 1 43 43 VAL HG12 H 1 .795 . . 2 . . . . . . . . 1675 1 249 . 1 1 43 43 VAL HG13 H 1 .795 . . 2 . . . . . . . . 1675 1 250 . 1 1 43 43 VAL HG21 H 1 .69 . . 2 . . . . . . . . 1675 1 251 . 1 1 43 43 VAL HG22 H 1 .69 . . 2 . . . . . . . . 1675 1 252 . 1 1 43 43 VAL HG23 H 1 .69 . . 2 . . . . . . . . 1675 1 253 . 1 1 44 44 ALA H H 1 8.47 . . 1 . . . . . . . . 1675 1 254 . 1 1 44 44 ALA HA H 1 4.685 . . 1 . . . . . . . . 1675 1 255 . 1 1 44 44 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 1675 1 256 . 1 1 44 44 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 1675 1 257 . 1 1 44 44 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 1675 1 258 . 1 1 45 45 THR H H 1 7.15 . . 1 . . . . . . . . 1675 1 259 . 1 1 45 45 THR HA H 1 4.39 . . 1 . . . . . . . . 1675 1 260 . 1 1 45 45 THR HB H 1 3.87 . . 1 . . . . . . . . 1675 1 261 . 1 1 45 45 THR HG21 H 1 1.13 . . 1 . . . . . . . . 1675 1 262 . 1 1 45 45 THR HG22 H 1 1.13 . . 1 . . . . . . . . 1675 1 263 . 1 1 45 45 THR HG23 H 1 1.13 . . 1 . . . . . . . . 1675 1 264 . 1 1 46 46 CYS H H 1 9.11 . . 1 . . . . . . . . 1675 1 265 . 1 1 46 46 CYS HA H 1 4.33 . . 1 . . . . . . . . 1675 1 266 . 1 1 46 46 CYS HB2 H 1 2.89 . . 2 . . . . . . . . 1675 1 267 . 1 1 46 46 CYS HB3 H 1 2.305 . . 2 . . . . . . . . 1675 1 268 . 1 1 47 47 PRO HA H 1 4.25 . . 1 . . . . . . . . 1675 1 269 . 1 1 47 47 PRO HB2 H 1 2.29 . . 2 . . . . . . . . 1675 1 270 . 1 1 47 47 PRO HB3 H 1 1.78 . . 2 . . . . . . . . 1675 1 271 . 1 1 47 47 PRO HG2 H 1 1.51 . . 2 . . . . . . . . 1675 1 272 . 1 1 47 47 PRO HG3 H 1 1.35 . . 2 . . . . . . . . 1675 1 273 . 1 1 47 47 PRO HD2 H 1 3.71 . . 2 . . . . . . . . 1675 1 274 . 1 1 47 47 PRO HD3 H 1 3.33 . . 2 . . . . . . . . 1675 1 275 . 1 1 48 48 GLN H H 1 8.01 . . 1 . . . . . . . . 1675 1 276 . 1 1 48 48 GLN HA H 1 4.085 . . 1 . . . . . . . . 1675 1 277 . 1 1 48 48 GLN HB2 H 1 2.37 . . 2 . . . . . . . . 1675 1 278 . 1 1 48 48 GLN HB3 H 1 1.88 . . 2 . . . . . . . . 1675 1 279 . 1 1 49 49 PHE H H 1 8.882 . . 1 . . . . . . . . 1675 1 280 . 1 1 49 49 PHE HA H 1 4.085 . . 1 . . . . . . . . 1675 1 281 . 1 1 49 49 PHE HB2 H 1 3.11 . . 1 . . . . . . . . 1675 1 282 . 1 1 49 49 PHE HB3 H 1 3.11 . . 1 . . . . . . . . 1675 1 283 . 1 1 49 49 PHE HD1 H 1 7.37 . . 1 . . . . . . . . 1675 1 284 . 1 1 49 49 PHE HD2 H 1 7.37 . . 1 . . . . . . . . 1675 1 285 . 1 1 49 49 PHE HE1 H 1 7.175 . . 1 . . . . . . . . 1675 1 286 . 1 1 49 49 PHE HE2 H 1 7.175 . . 1 . . . . . . . . 1675 1 287 . 1 1 49 49 PHE HZ H 1 7.1 . . 1 . . . . . . . . 1675 1 288 . 1 1 50 50 ARG H H 1 5.02 . . 1 . . . . . . . . 1675 1 289 . 1 1 50 50 ARG HA H 1 4.345 . . 1 . . . . . . . . 1675 1 290 . 1 1 50 50 ARG HB2 H 1 1.45 . . 2 . . . . . . . . 1675 1 291 . 1 1 50 50 ARG HB3 H 1 .175 . . 2 . . . . . . . . 1675 1 292 . 1 1 50 50 ARG HG2 H 1 1.235 . . 2 . . . . . . . . 1675 1 293 . 1 1 50 50 ARG HG3 H 1 1.16 . . 2 . . . . . . . . 1675 1 294 . 1 1 50 50 ARG HD2 H 1 2.975 . . 1 . . . . . . . . 1675 1 295 . 1 1 50 50 ARG HD3 H 1 2.975 . . 1 . . . . . . . . 1675 1 296 . 1 1 50 50 ARG HE H 1 6.955 . . 1 . . . . . . . . 1675 1 297 . 1 1 51 51 SER H H 1 8.395 . . 1 . . . . . . . . 1675 1 298 . 1 1 51 51 SER HA H 1 4.01 . . 1 . . . . . . . . 1675 1 299 . 1 1 51 51 SER HB2 H 1 3.776 . . 2 . . . . . . . . 1675 1 300 . 1 1 51 51 SER HB3 H 1 3.695 . . 2 . . . . . . . . 1675 1 301 . 1 1 52 52 ASN H H 1 7.77 . . 1 . . . . . . . . 1675 1 302 . 1 1 52 52 ASN HA H 1 4.71 . . 1 . . . . . . . . 1675 1 303 . 1 1 52 52 ASN HB2 H 1 3.09 . . 2 . . . . . . . . 1675 1 304 . 1 1 52 52 ASN HB3 H 1 2.615 . . 2 . . . . . . . . 1675 1 305 . 1 1 52 52 ASN HD21 H 1 7.535 . . 2 . . . . . . . . 1675 1 306 . 1 1 52 52 ASN HD22 H 1 6.67 . . 2 . . . . . . . . 1675 1 307 . 1 1 53 53 TYR H H 1 7.695 . . 1 . . . . . . . . 1675 1 308 . 1 1 53 53 TYR HA H 1 4.9 . . 1 . . . . . . . . 1675 1 309 . 1 1 53 53 TYR HB2 H 1 2.695 . . 1 . . . . . . . . 1675 1 310 . 1 1 53 53 TYR HB3 H 1 2.695 . . 1 . . . . . . . . 1675 1 311 . 1 1 53 53 TYR HD1 H 1 6.69 . . 1 . . . . . . . . 1675 1 312 . 1 1 53 53 TYR HD2 H 1 6.69 . . 1 . . . . . . . . 1675 1 313 . 1 1 53 53 TYR HE1 H 1 6.895 . . 1 . . . . . . . . 1675 1 314 . 1 1 53 53 TYR HE2 H 1 6.895 . . 1 . . . . . . . . 1675 1 315 . 1 1 54 54 ARG H H 1 8.71 . . 1 . . . . . . . . 1675 1 316 . 1 1 54 54 ARG HA H 1 4.51 . . 1 . . . . . . . . 1675 1 317 . 1 1 54 54 ARG HB2 H 1 2.195 . . 2 . . . . . . . . 1675 1 318 . 1 1 54 54 ARG HB3 H 1 1.695 . . 2 . . . . . . . . 1675 1 319 . 1 1 54 54 ARG HD2 H 1 3.15 . . 2 . . . . . . . . 1675 1 320 . 1 1 54 54 ARG HD3 H 1 3.07 . . 2 . . . . . . . . 1675 1 321 . 1 1 54 54 ARG HE H 1 7.36 . . 1 . . . . . . . . 1675 1 322 . 1 1 55 55 SER H H 1 7.895 . . 1 . . . . . . . . 1675 1 323 . 1 1 55 55 SER HA H 1 5.25 . . 1 . . . . . . . . 1675 1 324 . 1 1 55 55 SER HB2 H 1 3.84 . . 2 . . . . . . . . 1675 1 325 . 1 1 55 55 SER HB3 H 1 3.745 . . 2 . . . . . . . . 1675 1 326 . 1 1 56 56 LEU H H 1 9.115 . . 1 . . . . . . . . 1675 1 327 . 1 1 56 56 LEU HA H 1 5.295 . . 1 . . . . . . . . 1675 1 328 . 1 1 56 56 LEU HB2 H 1 2.305 . . 2 . . . . . . . . 1675 1 329 . 1 1 56 56 LEU HB3 H 1 1.74 . . 2 . . . . . . . . 1675 1 330 . 1 1 56 56 LEU HG H 1 1.71 . . 1 . . . . . . . . 1675 1 331 . 1 1 56 56 LEU HD11 H 1 1.21 . . 2 . . . . . . . . 1675 1 332 . 1 1 56 56 LEU HD12 H 1 1.21 . . 2 . . . . . . . . 1675 1 333 . 1 1 56 56 LEU HD13 H 1 1.21 . . 2 . . . . . . . . 1675 1 334 . 1 1 56 56 LEU HD21 H 1 .97 . . 2 . . . . . . . . 1675 1 335 . 1 1 56 56 LEU HD22 H 1 .97 . . 2 . . . . . . . . 1675 1 336 . 1 1 56 56 LEU HD23 H 1 .97 . . 2 . . . . . . . . 1675 1 337 . 1 1 57 57 LEU H H 1 9.49 . . 1 . . . . . . . . 1675 1 338 . 1 1 57 57 LEU HA H 1 5.6 . . 1 . . . . . . . . 1675 1 339 . 1 1 57 57 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 1675 1 340 . 1 1 57 57 LEU HB3 H 1 1.56 . . 2 . . . . . . . . 1675 1 341 . 1 1 57 57 LEU HG H 1 1.095 . . 1 . . . . . . . . 1675 1 342 . 1 1 57 57 LEU HD11 H 1 .89 . . 1 . . . . . . . . 1675 1 343 . 1 1 57 57 LEU HD12 H 1 .89 . . 1 . . . . . . . . 1675 1 344 . 1 1 57 57 LEU HD13 H 1 .89 . . 1 . . . . . . . . 1675 1 345 . 1 1 57 57 LEU HD21 H 1 .89 . . 1 . . . . . . . . 1675 1 346 . 1 1 57 57 LEU HD22 H 1 .89 . . 1 . . . . . . . . 1675 1 347 . 1 1 57 57 LEU HD23 H 1 .89 . . 1 . . . . . . . . 1675 1 348 . 1 1 58 58 CYS H H 1 8.89 . . 1 . . . . . . . . 1675 1 349 . 1 1 58 58 CYS HA H 1 5.245 . . 1 . . . . . . . . 1675 1 350 . 1 1 58 58 CYS HB2 H 1 2.61 . . 2 . . . . . . . . 1675 1 351 . 1 1 58 58 CYS HB3 H 1 2.34 . . 2 . . . . . . . . 1675 1 352 . 1 1 59 59 CYS H H 1 9.515 . . 1 . . . . . . . . 1675 1 353 . 1 1 59 59 CYS HA H 1 5.505 . . 1 . . . . . . . . 1675 1 354 . 1 1 59 59 CYS HB2 H 1 3.94 . . 2 . . . . . . . . 1675 1 355 . 1 1 59 59 CYS HB3 H 1 3.34 . . 2 . . . . . . . . 1675 1 356 . 1 1 60 60 THR H H 1 8.36 . . 1 . . . . . . . . 1675 1 357 . 1 1 60 60 THR HA H 1 4.815 . . 1 . . . . . . . . 1675 1 358 . 1 1 60 60 THR HB H 1 4.965 . . 1 . . . . . . . . 1675 1 359 . 1 1 60 60 THR HG21 H 1 1.46 . . 1 . . . . . . . . 1675 1 360 . 1 1 60 60 THR HG22 H 1 1.46 . . 1 . . . . . . . . 1675 1 361 . 1 1 60 60 THR HG23 H 1 1.46 . . 1 . . . . . . . . 1675 1 362 . 1 1 61 61 THR H H 1 7.41 . . 1 . . . . . . . . 1675 1 363 . 1 1 61 61 THR HA H 1 4.675 . . 1 . . . . . . . . 1675 1 364 . 1 1 61 61 THR HB H 1 4.24 . . 1 . . . . . . . . 1675 1 365 . 1 1 61 61 THR HG21 H 1 1.18 . . 1 . . . . . . . . 1675 1 366 . 1 1 61 61 THR HG22 H 1 1.18 . . 1 . . . . . . . . 1675 1 367 . 1 1 61 61 THR HG23 H 1 1.18 . . 1 . . . . . . . . 1675 1 368 . 1 1 62 62 ASP H H 1 8.535 . . 1 . . . . . . . . 1675 1 369 . 1 1 62 62 ASP HA H 1 4.965 . . 1 . . . . . . . . 1675 1 370 . 1 1 62 62 ASP HB2 H 1 2.44 . . 1 . . . . . . . . 1675 1 371 . 1 1 62 62 ASP HB3 H 1 2.44 . . 1 . . . . . . . . 1675 1 372 . 1 1 63 63 ASN H H 1 9.36 . . 1 . . . . . . . . 1675 1 373 . 1 1 63 63 ASN HA H 1 4.15 . . 1 . . . . . . . . 1675 1 374 . 1 1 63 63 ASN HB2 H 1 2.9 . . 2 . . . . . . . . 1675 1 375 . 1 1 63 63 ASN HB3 H 1 2.73 . . 2 . . . . . . . . 1675 1 376 . 1 1 63 63 ASN HD21 H 1 7.16 . . 2 . . . . . . . . 1675 1 377 . 1 1 63 63 ASN HD22 H 1 6.19 . . 2 . . . . . . . . 1675 1 378 . 1 1 64 64 CYS H H 1 7.58 . . 1 . . . . . . . . 1675 1 379 . 1 1 64 64 CYS HA H 1 4.45 . . 1 . . . . . . . . 1675 1 380 . 1 1 64 64 CYS HB2 H 1 3.755 . . 2 . . . . . . . . 1675 1 381 . 1 1 64 64 CYS HB3 H 1 3.31 . . 2 . . . . . . . . 1675 1 382 . 1 1 65 65 ASN H H 1 9.57 . . 1 . . . . . . . . 1675 1 383 . 1 1 65 65 ASN HA H 1 4.445 . . 1 . . . . . . . . 1675 1 384 . 1 1 65 65 ASN HB2 H 1 2.43 . . 2 . . . . . . . . 1675 1 385 . 1 1 65 65 ASN HB3 H 1 2.12 . . 2 . . . . . . . . 1675 1 386 . 1 1 66 66 HIS H H 1 7.425 . . 1 . . . . . . . . 1675 1 387 . 1 1 66 66 HIS HA H 1 4.18 . . 1 . . . . . . . . 1675 1 388 . 1 1 66 66 HIS HB2 H 1 3.09 . . 2 . . . . . . . . 1675 1 389 . 1 1 66 66 HIS HB3 H 1 2.775 . . 2 . . . . . . . . 1675 1 390 . 1 1 66 66 HIS HD2 H 1 7.42 . . 1 . . . . . . . . 1675 1 391 . 1 1 66 66 HIS HE1 H 1 8.51 . . 1 . . . . . . . . 1675 1 stop_ save_