data_4832 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4832 _Entry.Title ; Insulin Like Growth Factor 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-18 _Entry.Accession_date 2000-09-18 _Entry.Last_release_date 2000-09-18 _Entry.Original_release_date 2000-09-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. 'De Wolf' . . . . 4832 2 R. Gill . . . . 4832 3 S. Geddes . . . . 4832 4 J. Pitts . . . . 4832 5 A. Wollmer . . . . 4832 6 J. Grotzinger . . . . 4832 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4832 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 375 4832 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 . . 2000-12-07 . original BMRB . 4832 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4832 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97084804 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of a Mini IGF-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 2193 _Citation.Page_last 2202 _Citation.Year 1996 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. 'De Wolf' . . . . 4832 1 2 R. Gill . . . . 4832 1 3 S. Geddes . . . . 4832 1 4 J. Pitts . . . . 4832 1 5 A. Wollmer . . . . 4832 1 6 J. Grotzinger . . . . 4832 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'GROWTH FACTOR IGF-1' 4832 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_IGF-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_IGF-1 _Assembly.Entry_ID 4832 _Assembly.ID 1 _Assembly.Name 'GROWTH-FACTOR IGF-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4832 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IGF-1 1 $IGF-1 . . . native . . . . . 4832 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 4832 1 2 disulfide single . 1 . 1 CYS 34 34 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 4832 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 4832 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1B9G . . . . . . 4832 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'GROWTH-FACTOR IGF-1' system 4832 1 IGF-1 abbreviation 4832 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Growth factor' 4832 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IGF-1 _Entity.Sf_category entity _Entity.Sf_framecode IGF-1 _Entity.Entry_ID 4832 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PROTEIN (GROWTH FACTOR IGF-1)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPETLCGAELVEALQFVCGE RGFYFNKPGIVEECCFRSCE LRRLEMYCAPLKPAKSA ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IGF-1 abbreviation 4832 1 'PROTEIN (GROWTH FACTOR IGF-1)' common 4832 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 . GLY . 4832 1 2 . PRO . 4832 1 3 . GLU . 4832 1 4 . THR . 4832 1 5 . LEU . 4832 1 6 . CYS . 4832 1 7 . GLY . 4832 1 8 . ALA . 4832 1 9 . GLU . 4832 1 10 . LEU . 4832 1 11 . VAL . 4832 1 12 . GLU . 4832 1 13 . ALA . 4832 1 14 . LEU . 4832 1 15 . GLN . 4832 1 16 . PHE . 4832 1 17 . VAL . 4832 1 18 . CYS . 4832 1 19 . GLY . 4832 1 20 . GLU . 4832 1 21 . ARG . 4832 1 22 . GLY . 4832 1 23 . PHE . 4832 1 24 . TYR . 4832 1 25 . PHE . 4832 1 26 . ASN . 4832 1 27 . LYS . 4832 1 28 . PRO . 4832 1 29 . GLY . 4832 1 30 . ILE . 4832 1 31 . VAL . 4832 1 32 . GLU . 4832 1 33 . GLU . 4832 1 34 . CYS . 4832 1 35 . CYS . 4832 1 36 . PHE . 4832 1 37 . ARG . 4832 1 38 . SER . 4832 1 39 . CYS . 4832 1 40 . GLU . 4832 1 41 . LEU . 4832 1 42 . ARG . 4832 1 43 . ARG . 4832 1 44 . LEU . 4832 1 45 . GLU . 4832 1 46 . MET . 4832 1 47 . TYR . 4832 1 48 . CYS . 4832 1 49 . ALA . 4832 1 50 . PRO . 4832 1 51 . LEU . 4832 1 52 . LYS . 4832 1 53 . PRO . 4832 1 54 . ALA . 4832 1 55 . LYS . 4832 1 56 . SER . 4832 1 57 . ALA . 4832 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 . GLY 1 1 4832 1 . PRO 2 2 4832 1 . GLU 3 3 4832 1 . THR 4 4 4832 1 . LEU 5 5 4832 1 . CYS 6 6 4832 1 . GLY 7 7 4832 1 . ALA 8 8 4832 1 . GLU 9 9 4832 1 . LEU 10 10 4832 1 . VAL 11 11 4832 1 . GLU 12 12 4832 1 . ALA 13 13 4832 1 . LEU 14 14 4832 1 . GLN 15 15 4832 1 . PHE 16 16 4832 1 . VAL 17 17 4832 1 . CYS 18 18 4832 1 . GLY 19 19 4832 1 . GLU 20 20 4832 1 . ARG 21 21 4832 1 . GLY 22 22 4832 1 . PHE 23 23 4832 1 . TYR 24 24 4832 1 . PHE 25 25 4832 1 . ASN 26 26 4832 1 . LYS 27 27 4832 1 . PRO 28 28 4832 1 . GLY 29 29 4832 1 . ILE 30 30 4832 1 . VAL 31 31 4832 1 . GLU 32 32 4832 1 . GLU 33 33 4832 1 . CYS 34 34 4832 1 . CYS 35 35 4832 1 . PHE 36 36 4832 1 . ARG 37 37 4832 1 . SER 38 38 4832 1 . CYS 39 39 4832 1 . GLU 40 40 4832 1 . LEU 41 41 4832 1 . ARG 42 42 4832 1 . ARG 43 43 4832 1 . LEU 44 44 4832 1 . GLU 45 45 4832 1 . MET 46 46 4832 1 . TYR 47 47 4832 1 . CYS 48 48 4832 1 . ALA 49 49 4832 1 . PRO 50 50 4832 1 . LEU 51 51 4832 1 . LYS 52 52 4832 1 . PRO 53 53 4832 1 . ALA 54 54 4832 1 . LYS 55 55 4832 1 . SER 56 56 4832 1 . ALA 57 57 4832 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 4832 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $IGF-1 . 9606 . . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 4832 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 4832 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $IGF-1 . 'recombinant technology' . . . . . . . . . . . . . . . . 4832 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4832 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'PROTEIN (GROWTH FACTOR IGF-1)' . . . 1 $IGF-1 . . 2 . . mM . . . . 4832 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4832 _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 1.9 0.1 n/a 4832 1 temperature 293 0.1 K 4832 1 stop_ save_ ############################ # Computer software used # ############################ save_DISTANCE_GEOMETRY _Software.Sf_category software _Software.Sf_framecode DISTANCE_GEOMETRY _Software.Entry_ID 4832 _Software.ID 1 _Software.Type . _Software.Name 'Distance geometry' _Software.Version GEOMETRY _Software.DOI . _Software.Details SCHEEK loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4832 1 stop_ save_ save_NMRVIEW _Software.Sf_category software _Software.Sf_framecode NMRVIEW _Software.Entry_ID 4832 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 4832 2 stop_ save_ save_SNARF _Software.Sf_category software _Software.Sf_framecode SNARF _Software.Entry_ID 4832 _Software.ID 3 _Software.Type . _Software.Name SNARF _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Assignment 4832 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4832 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4832 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unity . 500 . . . 4832 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 4832 _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 '1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4832 1 2 '1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4832 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4832 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 external indirect . external cylindrical parallel_to_Bo . . 4832 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4832 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H NOESY' 1 $sample_1 . 4832 1 2 '1H TOCSY' 1 $sample_1 . 4832 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.79 . . . . . . . . . . . . 4832 1 2 . 1 1 1 1 GLY HA2 H 1 3.68 . . . . . . . . . . . . 4832 1 3 . 1 1 1 1 GLY HA3 H 1 3.68 . . . . . . . . . . . . 4832 1 4 . 1 1 2 2 PRO HA H 1 4.39 . . . . . . . . . . . . 4832 1 5 . 1 1 2 2 PRO HB2 H 1 1.93 . . . . . . . . . . . . 4832 1 6 . 1 1 2 2 PRO HB3 H 1 1.93 . . . . . . . . . . . . 4832 1 7 . 1 1 2 2 PRO HG2 H 1 1.87 . . . . . . . . . . . . 4832 1 8 . 1 1 2 2 PRO HG3 H 1 1.87 . . . . . . . . . . . . 4832 1 9 . 1 1 2 2 PRO HD2 H 1 3.51 . . . . . . . . . . . . 4832 1 10 . 1 1 2 2 PRO HD3 H 1 3.51 . . . . . . . . . . . . 4832 1 11 . 1 1 3 3 GLU H H 1 8.49 . . . . . . . . . . . . 4832 1 12 . 1 1 3 3 GLU HA H 1 3.18 . . . . . . . . . . . . 4832 1 13 . 1 1 3 3 GLU HB2 H 1 2.09 . . . . . . . . . . . . 4832 1 14 . 1 1 3 3 GLU HB3 H 1 1.91 . . . . . . . . . . . . 4832 1 15 . 1 1 3 3 GLU HG2 H 1 2.38 . . . . . . . . . . . . 4832 1 16 . 1 1 3 3 GLU HG3 H 1 2.38 . . . . . . . . . . . . 4832 1 17 . 1 1 4 4 THR H H 1 7.91 . . . . . . . . . . . . 4832 1 18 . 1 1 4 4 THR HA H 1 4.36 . . . . . . . . . . . . 4832 1 19 . 1 1 4 4 THR HB H 1 4.21 . . . . . . . . . . . . 4832 1 20 . 1 1 4 4 THR HG21 H 1 1.00 . . . . . . . . . . . . 4832 1 21 . 1 1 4 4 THR HG22 H 1 1.00 . . . . . . . . . . . . 4832 1 22 . 1 1 4 4 THR HG23 H 1 1.00 . . . . . . . . . . . . 4832 1 23 . 1 1 5 5 LEU H H 1 8.20 . . . . . . . . . . . . 4832 1 24 . 1 1 5 5 LEU HA H 1 4.35 . . . . . . . . . . . . 4832 1 25 . 1 1 5 5 LEU HB2 H 1 1.55 . . . . . . . . . . . . 4832 1 26 . 1 1 5 5 LEU HB3 H 1 1.55 . . . . . . . . . . . . 4832 1 27 . 1 1 5 5 LEU HG H 1 1.12 . . . . . . . . . . . . 4832 1 28 . 1 1 5 5 LEU HD11 H 1 0.76 . . . . . . . . . . . . 4832 1 29 . 1 1 5 5 LEU HD12 H 1 0.76 . . . . . . . . . . . . 4832 1 30 . 1 1 5 5 LEU HD13 H 1 0.76 . . . . . . . . . . . . 4832 1 31 . 1 1 5 5 LEU HD21 H 1 0.76 . . . . . . . . . . . . 4832 1 32 . 1 1 5 5 LEU HD22 H 1 0.76 . . . . . . . . . . . . 4832 1 33 . 1 1 5 5 LEU HD23 H 1 0.76 . . . . . . . . . . . . 4832 1 34 . 1 1 6 6 CYS H H 1 8.04 . . . . . . . . . . . . 4832 1 35 . 1 1 6 6 CYS HA H 1 4.54 . . . . . . . . . . . . 4832 1 36 . 1 1 6 6 CYS HB2 H 1 2.95 . . . . . . . . . . . . 4832 1 37 . 1 1 6 6 CYS HB3 H 1 2.87 . . . . . . . . . . . . 4832 1 38 . 1 1 7 7 GLY H H 1 8.54 . . . . . . . . . . . . 4832 1 39 . 1 1 7 7 GLY HA2 H 1 3.82 . . . . . . . . . . . . 4832 1 40 . 1 1 7 7 GLY HA3 H 1 3.67 . . . . . . . . . . . . 4832 1 41 . 1 1 8 8 ALA H H 1 8.50 . . . . . . . . . . . . 4832 1 42 . 1 1 8 8 ALA HB1 H 1 1.35 . . . . . . . . . . . . 4832 1 43 . 1 1 8 8 ALA HB2 H 1 1.35 . . . . . . . . . . . . 4832 1 44 . 1 1 8 8 ALA HB3 H 1 1.35 . . . . . . . . . . . . 4832 1 45 . 1 1 9 9 GLU H H 1 7.93 . . . . . . . . . . . . 4832 1 46 . 1 1 9 9 GLU HA H 1 4.00 . . . . . . . . . . . . 4832 1 47 . 1 1 9 9 GLU HB2 H 1 2.04 . . . . . . . . . . . . 4832 1 48 . 1 1 9 9 GLU HB3 H 1 2.15 . . . . . . . . . . . . 4832 1 49 . 1 1 9 9 GLU HG2 H 1 2.52 . . . . . . . . . . . . 4832 1 50 . 1 1 9 9 GLU HG3 H 1 2.47 . . . . . . . . . . . . 4832 1 51 . 1 1 10 10 LEU H H 1 7.32 . . . . . . . . . . . . 4832 1 52 . 1 1 10 10 LEU HA H 1 3.91 . . . . . . . . . . . . 4832 1 53 . 1 1 10 10 LEU HB2 H 1 1.68 . . . . . . . . . . . . 4832 1 54 . 1 1 10 10 LEU HB3 H 1 1.68 . . . . . . . . . . . . 4832 1 55 . 1 1 10 10 LEU HG H 1 1.26 . . . . . . . . . . . . 4832 1 56 . 1 1 11 11 VAL H H 1 7.39 . . . . . . . . . . . . 4832 1 57 . 1 1 11 11 VAL HA H 1 3.18 . . . . . . . . . . . . 4832 1 58 . 1 1 11 11 VAL HB H 1 1.98 . . . . . . . . . . . . 4832 1 59 . 1 1 11 11 VAL HG11 H 1 0.87 . . . . . . . . . . . . 4832 1 60 . 1 1 11 11 VAL HG12 H 1 0.87 . . . . . . . . . . . . 4832 1 61 . 1 1 11 11 VAL HG13 H 1 0.87 . . . . . . . . . . . . 4832 1 62 . 1 1 11 11 VAL HG21 H 1 0.82 . . . . . . . . . . . . 4832 1 63 . 1 1 11 11 VAL HG22 H 1 0.82 . . . . . . . . . . . . 4832 1 64 . 1 1 11 11 VAL HG23 H 1 0.82 . . . . . . . . . . . . 4832 1 65 . 1 1 12 12 GLU H H 1 8.03 . . . . . . . . . . . . 4832 1 66 . 1 1 12 12 GLU HA H 1 4.28 . . . . . . . . . . . . 4832 1 67 . 1 1 12 12 GLU HB2 H 1 2.81 . . . . . . . . . . . . 4832 1 68 . 1 1 12 12 GLU HB3 H 1 2.70 . . . . . . . . . . . . 4832 1 69 . 1 1 13 13 ALA H H 1 7.73 . . . . . . . . . . . . 4832 1 70 . 1 1 13 13 ALA HA H 1 4.12 . . . . . . . . . . . . 4832 1 71 . 1 1 13 13 ALA HB1 H 1 1.3 . . . . . . . . . . . . 4832 1 72 . 1 1 13 13 ALA HB2 H 1 1.3 . . . . . . . . . . . . 4832 1 73 . 1 1 13 13 ALA HB3 H 1 1.3 . . . . . . . . . . . . 4832 1 74 . 1 1 14 14 LEU H H 1 8.11 . . . . . . . . . . . . 4832 1 75 . 1 1 14 14 LEU HA H 1 3.72 . . . . . . . . . . . . 4832 1 76 . 1 1 14 14 LEU HB2 H 1 1.07 . . . . . . . . . . . . 4832 1 77 . 1 1 14 14 LEU HB3 H 1 1.07 . . . . . . . . . . . . 4832 1 78 . 1 1 14 14 LEU HG H 1 1.37 . . . . . . . . . . . . 4832 1 79 . 1 1 14 14 LEU HD11 H 1 0.56 . . . . . . . . . . . . 4832 1 80 . 1 1 14 14 LEU HD12 H 1 0.56 . . . . . . . . . . . . 4832 1 81 . 1 1 14 14 LEU HD13 H 1 0.56 . . . . . . . . . . . . 4832 1 82 . 1 1 14 14 LEU HD21 H 1 0.30 . . . . . . . . . . . . 4832 1 83 . 1 1 14 14 LEU HD22 H 1 0.30 . . . . . . . . . . . . 4832 1 84 . 1 1 14 14 LEU HD23 H 1 0.30 . . . . . . . . . . . . 4832 1 85 . 1 1 15 15 GLN H H 1 8.11 . . . . . . . . . . . . 4832 1 86 . 1 1 15 15 GLN HA H 1 4.06 . . . . . . . . . . . . 4832 1 87 . 1 1 15 15 GLN HB2 H 1 2.18 . . . . . . . . . . . . 4832 1 88 . 1 1 15 15 GLN HB3 H 1 2.00 . . . . . . . . . . . . 4832 1 89 . 1 1 15 15 GLN HG2 H 1 2.49 . . . . . . . . . . . . 4832 1 90 . 1 1 15 15 GLN HG3 H 1 2.49 . . . . . . . . . . . . 4832 1 91 . 1 1 15 15 GLN HE21 H 1 7.46 . . . . . . . . . . . . 4832 1 92 . 1 1 15 15 GLN HE22 H 1 6.74 . . . . . . . . . . . . 4832 1 93 . 1 1 16 16 PHE H H 1 7.55 . . . . . . . . . . . . 4832 1 94 . 1 1 16 16 PHE HA H 1 4.31 . . . . . . . . . . . . 4832 1 95 . 1 1 16 16 PHE HB2 H 1 3.17 . . . . . . . . . . . . 4832 1 96 . 1 1 16 16 PHE HB3 H 1 3.17 . . . . . . . . . . . . 4832 1 97 . 1 1 16 16 PHE HD1 H 1 6.74 . . . . . . . . . . . . 4832 1 98 . 1 1 16 16 PHE HD2 H 1 6.74 . . . . . . . . . . . . 4832 1 99 . 1 1 16 16 PHE HE1 H 1 7.05 . . . . . . . . . . . . 4832 1 100 . 1 1 16 16 PHE HE2 H 1 7.05 . . . . . . . . . . . . 4832 1 101 . 1 1 16 16 PHE HZ H 1 7.51 . . . . . . . . . . . . 4832 1 102 . 1 1 17 17 VAL H H 1 8.44 . . . . . . . . . . . . 4832 1 103 . 1 1 17 17 VAL HA H 1 3.57 . . . . . . . . . . . . 4832 1 104 . 1 1 17 17 VAL HB H 1 1.99 . . . . . . . . . . . . 4832 1 105 . 1 1 17 17 VAL HG11 H 1 1.04 . . . . . . . . . . . . 4832 1 106 . 1 1 17 17 VAL HG12 H 1 1.04 . . . . . . . . . . . . 4832 1 107 . 1 1 17 17 VAL HG13 H 1 1.04 . . . . . . . . . . . . 4832 1 108 . 1 1 17 17 VAL HG21 H 1 0.84 . . . . . . . . . . . . 4832 1 109 . 1 1 17 17 VAL HG22 H 1 0.84 . . . . . . . . . . . . 4832 1 110 . 1 1 17 17 VAL HG23 H 1 0.84 . . . . . . . . . . . . 4832 1 111 . 1 1 18 18 CYS H H 1 8.50 . . . . . . . . . . . . 4832 1 112 . 1 1 18 18 CYS HA H 1 3.23 . . . . . . . . . . . . 4832 1 113 . 1 1 18 18 CYS HB2 H 1 2.82 . . . . . . . . . . . . 4832 1 114 . 1 1 18 18 CYS HB3 H 1 2.82 . . . . . . . . . . . . 4832 1 115 . 1 1 19 19 GLY H H 1 7.60 . . . . . . . . . . . . 4832 1 116 . 1 1 19 19 GLY HA2 H 1 3.88 . . . . . . . . . . . . 4832 1 117 . 1 1 19 19 GLY HA3 H 1 3.88 . . . . . . . . . . . . 4832 1 118 . 1 1 20 20 GLU H H 1 8.77 . . . . . . . . . . . . 4832 1 119 . 1 1 20 20 GLU HA H 1 4.48 . . . . . . . . . . . . 4832 1 120 . 1 1 20 20 GLU HB2 H 1 2.88 . . . . . . . . . . . . 4832 1 121 . 1 1 20 20 GLU HB3 H 1 2.88 . . . . . . . . . . . . 4832 1 122 . 1 1 21 21 ARG H H 1 7.98 . . . . . . . . . . . . 4832 1 123 . 1 1 21 21 ARG HA H 1 4.11 . . . . . . . . . . . . 4832 1 124 . 1 1 21 21 ARG HB2 H 1 1.96 . . . . . . . . . . . . 4832 1 125 . 1 1 21 21 ARG HB3 H 1 1.88 . . . . . . . . . . . . 4832 1 126 . 1 1 21 21 ARG HG2 H 1 1.76 . . . . . . . . . . . . 4832 1 127 . 1 1 21 21 ARG HG3 H 1 1.63 . . . . . . . . . . . . 4832 1 128 . 1 1 21 21 ARG HD2 H 1 3.20 . . . . . . . . . . . . 4832 1 129 . 1 1 21 21 ARG HD3 H 1 3.20 . . . . . . . . . . . . 4832 1 130 . 1 1 22 22 GLY H H 1 7.34 . . . . . . . . . . . . 4832 1 131 . 1 1 22 22 GLY HA2 H 1 3.93 . . . . . . . . . . . . 4832 1 132 . 1 1 22 22 GLY HA3 H 1 3.67 . . . . . . . . . . . . 4832 1 133 . 1 1 23 23 PHE H H 1 7.42 . . . . . . . . . . . . 4832 1 134 . 1 1 23 23 PHE HA H 1 5.04 . . . . . . . . . . . . 4832 1 135 . 1 1 23 23 PHE HB2 H 1 3.18 . . . . . . . . . . . . 4832 1 136 . 1 1 23 23 PHE HB3 H 1 2.72 . . . . . . . . . . . . 4832 1 137 . 1 1 23 23 PHE HD1 H 1 6.70 . . . . . . . . . . . . 4832 1 138 . 1 1 23 23 PHE HD2 H 1 6.70 . . . . . . . . . . . . 4832 1 139 . 1 1 23 23 PHE HE1 H 1 6.97 . . . . . . . . . . . . 4832 1 140 . 1 1 23 23 PHE HE2 H 1 6.97 . . . . . . . . . . . . 4832 1 141 . 1 1 23 23 PHE HZ H 1 7.02 . . . . . . . . . . . . 4832 1 142 . 1 1 24 24 TYR H H 1 8.45 . . . . . . . . . . . . 4832 1 143 . 1 1 24 24 TYR HA H 1 4.56 . . . . . . . . . . . . 4832 1 144 . 1 1 24 24 TYR HB2 H 1 2.91 . . . . . . . . . . . . 4832 1 145 . 1 1 24 24 TYR HB3 H 1 2.85 . . . . . . . . . . . . 4832 1 146 . 1 1 24 24 TYR HD1 H 1 7.45 . . . . . . . . . . . . 4832 1 147 . 1 1 24 24 TYR HD2 H 1 7.45 . . . . . . . . . . . . 4832 1 148 . 1 1 24 24 TYR HE1 H 1 6.87 . . . . . . . . . . . . 4832 1 149 . 1 1 24 24 TYR HE2 H 1 6.87 . . . . . . . . . . . . 4832 1 150 . 1 1 25 25 PHE H H 1 8.24 . . . . . . . . . . . . 4832 1 151 . 1 1 25 25 PHE HA H 1 4.66 . . . . . . . . . . . . 4832 1 152 . 1 1 25 25 PHE HB2 H 1 3.00 . . . . . . . . . . . . 4832 1 153 . 1 1 25 25 PHE HB3 H 1 2.83 . . . . . . . . . . . . 4832 1 154 . 1 1 25 25 PHE HD1 H 1 6.66 . . . . . . . . . . . . 4832 1 155 . 1 1 25 25 PHE HD2 H 1 6.66 . . . . . . . . . . . . 4832 1 156 . 1 1 25 25 PHE HE1 H 1 6.66 . . . . . . . . . . . . 4832 1 157 . 1 1 25 25 PHE HE2 H 1 6.66 . . . . . . . . . . . . 4832 1 158 . 1 1 25 25 PHE HZ H 1 7.34 . . . . . . . . . . . . 4832 1 159 . 1 1 26 26 ASN H H 1 8.20 . . . . . . . . . . . . 4832 1 160 . 1 1 26 26 ASN HA H 1 4.41 . . . . . . . . . . . . 4832 1 161 . 1 1 26 26 ASN HB2 H 1 3.88 . . . . . . . . . . . . 4832 1 162 . 1 1 26 26 ASN HB3 H 1 3.78 . . . . . . . . . . . . 4832 1 163 . 1 1 26 26 ASN HD21 H 1 7.17 . . . . . . . . . . . . 4832 1 164 . 1 1 26 26 ASN HD22 H 1 6.66 . . . . . . . . . . . . 4832 1 165 . 1 1 27 27 LYS H H 1 8.11 . . . . . . . . . . . . 4832 1 166 . 1 1 27 27 LYS HA H 1 4.25 . . . . . . . . . . . . 4832 1 167 . 1 1 27 27 LYS HB2 H 1 1.77 . . . . . . . . . . . . 4832 1 168 . 1 1 27 27 LYS HB3 H 1 1.69 . . . . . . . . . . . . 4832 1 169 . 1 1 27 27 LYS HG2 H 1 1.37 . . . . . . . . . . . . 4832 1 170 . 1 1 27 27 LYS HG3 H 1 1.37 . . . . . . . . . . . . 4832 1 171 . 1 1 27 27 LYS HD2 H 1 1.61 . . . . . . . . . . . . 4832 1 172 . 1 1 27 27 LYS HD3 H 1 1.61 . . . . . . . . . . . . 4832 1 173 . 1 1 27 27 LYS HE2 H 1 4.07 . . . . . . . . . . . . 4832 1 174 . 1 1 27 27 LYS HE3 H 1 4.07 . . . . . . . . . . . . 4832 1 175 . 1 1 28 28 PRO HA H 1 4.19 . . . . . . . . . . . . 4832 1 176 . 1 1 28 28 PRO HB2 H 1 1.98 . . . . . . . . . . . . 4832 1 177 . 1 1 28 28 PRO HB3 H 1 1.90 . . . . . . . . . . . . 4832 1 178 . 1 1 28 28 PRO HG2 H 1 1.82 . . . . . . . . . . . . 4832 1 179 . 1 1 28 28 PRO HG3 H 1 1.82 . . . . . . . . . . . . 4832 1 180 . 1 1 28 28 PRO HD2 H 1 3.65 . . . . . . . . . . . . 4832 1 181 . 1 1 28 28 PRO HD3 H 1 3.65 . . . . . . . . . . . . 4832 1 182 . 1 1 29 29 GLY H H 1 8.28 . . . . . . . . . . . . 4832 1 183 . 1 1 29 29 GLY HA2 H 1 3.88 . . . . . . . . . . . . 4832 1 184 . 1 1 29 29 GLY HA3 H 1 3.77 . . . . . . . . . . . . 4832 1 185 . 1 1 30 30 ILE H H 1 7.46 . . . . . . . . . . . . 4832 1 186 . 1 1 30 30 ILE HA H 1 3.86 . . . . . . . . . . . . 4832 1 187 . 1 1 30 30 ILE HB H 1 1.52 . . . . . . . . . . . . 4832 1 188 . 1 1 30 30 ILE HG12 H 1 1.19 . . . . . . . . . . . . 4832 1 189 . 1 1 30 30 ILE HG13 H 1 0.90 . . . . . . . . . . . . 4832 1 190 . 1 1 30 30 ILE HG21 H 1 0.65 . . . . . . . . . . . . 4832 1 191 . 1 1 30 30 ILE HG22 H 1 0.65 . . . . . . . . . . . . 4832 1 192 . 1 1 30 30 ILE HG23 H 1 0.65 . . . . . . . . . . . . 4832 1 193 . 1 1 30 30 ILE HD11 H 1 0.58 . . . . . . . . . . . . 4832 1 194 . 1 1 30 30 ILE HD12 H 1 0.58 . . . . . . . . . . . . 4832 1 195 . 1 1 30 30 ILE HD13 H 1 0.58 . . . . . . . . . . . . 4832 1 196 . 1 1 31 31 VAL H H 1 7.56 . . . . . . . . . . . . 4832 1 197 . 1 1 31 31 VAL HA H 1 3.52 . . . . . . . . . . . . 4832 1 198 . 1 1 31 31 VAL HB H 1 1.89 . . . . . . . . . . . . 4832 1 199 . 1 1 31 31 VAL HG11 H 1 0.70 . . . . . . . . . . . . 4832 1 200 . 1 1 31 31 VAL HG12 H 1 0.70 . . . . . . . . . . . . 4832 1 201 . 1 1 31 31 VAL HG13 H 1 0.70 . . . . . . . . . . . . 4832 1 202 . 1 1 31 31 VAL HG21 H 1 0.65 . . . . . . . . . . . . 4832 1 203 . 1 1 31 31 VAL HG22 H 1 0.65 . . . . . . . . . . . . 4832 1 204 . 1 1 31 31 VAL HG23 H 1 0.65 . . . . . . . . . . . . 4832 1 205 . 1 1 32 32 GLU H H 1 7.98 . . . . . . . . . . . . 4832 1 206 . 1 1 32 32 GLU HA H 1 4.43 . . . . . . . . . . . . 4832 1 207 . 1 1 32 32 GLU HB2 H 1 2.82 . . . . . . . . . . . . 4832 1 208 . 1 1 32 32 GLU HB3 H 1 2.82 . . . . . . . . . . . . 4832 1 209 . 1 1 33 33 GLU H H 1 7.81 . . . . . . . . . . . . 4832 1 210 . 1 1 33 33 GLU HA H 1 4.09 . . . . . . . . . . . . 4832 1 211 . 1 1 33 33 GLU HB2 H 1 2.07 . . . . . . . . . . . . 4832 1 212 . 1 1 33 33 GLU HB3 H 1 2.07 . . . . . . . . . . . . 4832 1 213 . 1 1 33 33 GLU HG2 H 1 2.50 . . . . . . . . . . . . 4832 1 214 . 1 1 33 33 GLU HG3 H 1 2.50 . . . . . . . . . . . . 4832 1 215 . 1 1 34 34 CYS H H 1 8.04 . . . . . . . . . . . . 4832 1 216 . 1 1 34 34 CYS HA H 1 4.84 . . . . . . . . . . . . 4832 1 217 . 1 1 34 34 CYS HB2 H 1 3.24 . . . . . . . . . . . . 4832 1 218 . 1 1 34 34 CYS HB3 H 1 2.92 . . . . . . . . . . . . 4832 1 219 . 1 1 35 35 CYS H H 1 7.81 . . . . . . . . . . . . 4832 1 220 . 1 1 35 35 CYS HA H 1 4.42 . . . . . . . . . . . . 4832 1 221 . 1 1 35 35 CYS HB2 H 1 3.11 . . . . . . . . . . . . 4832 1 222 . 1 1 35 35 CYS HB3 H 1 2.59 . . . . . . . . . . . . 4832 1 223 . 1 1 36 36 PHE H H 1 7.73 . . . . . . . . . . . . 4832 1 224 . 1 1 36 36 PHE HA H 1 4.59 . . . . . . . . . . . . 4832 1 225 . 1 1 36 36 PHE HB2 H 1 3.28 . . . . . . . . . . . . 4832 1 226 . 1 1 36 36 PHE HB3 H 1 2.93 . . . . . . . . . . . . 4832 1 227 . 1 1 36 36 PHE HD1 H 1 7.16 . . . . . . . . . . . . 4832 1 228 . 1 1 36 36 PHE HD2 H 1 7.16 . . . . . . . . . . . . 4832 1 229 . 1 1 36 36 PHE HE1 H 1 6.67 . . . . . . . . . . . . 4832 1 230 . 1 1 36 36 PHE HE2 H 1 6.67 . . . . . . . . . . . . 4832 1 231 . 1 1 36 36 PHE HZ H 1 7.24 . . . . . . . . . . . . 4832 1 232 . 1 1 37 37 ARG H H 1 7.60 . . . . . . . . . . . . 4832 1 233 . 1 1 37 37 ARG HA H 1 4.41 . . . . . . . . . . . . 4832 1 234 . 1 1 37 37 ARG HB2 H 1 1.83 . . . . . . . . . . . . 4832 1 235 . 1 1 37 37 ARG HB3 H 1 1.73 . . . . . . . . . . . . 4832 1 236 . 1 1 37 37 ARG HG2 H 1 2.54 . . . . . . . . . . . . 4832 1 237 . 1 1 37 37 ARG HG3 H 1 2.54 . . . . . . . . . . . . 4832 1 238 . 1 1 38 38 SER H H 1 7.86 . . . . . . . . . . . . 4832 1 239 . 1 1 38 38 SER HA H 1 4.40 . . . . . . . . . . . . 4832 1 240 . 1 1 38 38 SER HB2 H 1 3.71 . . . . . . . . . . . . 4832 1 241 . 1 1 38 38 SER HB3 H 1 3.71 . . . . . . . . . . . . 4832 1 242 . 1 1 39 39 CYS H H 1 8.89 . . . . . . . . . . . . 4832 1 243 . 1 1 39 39 CYS HA H 1 4.86 . . . . . . . . . . . . 4832 1 244 . 1 1 39 39 CYS HB2 H 1 3.14 . . . . . . . . . . . . 4832 1 245 . 1 1 39 39 CYS HB3 H 1 3.14 . . . . . . . . . . . . 4832 1 246 . 1 1 40 40 GLU H H 1 8.15 . . . . . . . . . . . . 4832 1 247 . 1 1 40 40 GLU HA H 1 4.65 . . . . . . . . . . . . 4832 1 248 . 1 1 40 40 GLU HB2 H 1 3.00 . . . . . . . . . . . . 4832 1 249 . 1 1 40 40 GLU HB3 H 1 2.87 . . . . . . . . . . . . 4832 1 250 . 1 1 41 41 LEU H H 1 8.36 . . . . . . . . . . . . 4832 1 251 . 1 1 41 41 LEU HA H 1 3.88 . . . . . . . . . . . . 4832 1 252 . 1 1 41 41 LEU HB2 H 1 1.61 . . . . . . . . . . . . 4832 1 253 . 1 1 41 41 LEU HB3 H 1 1.61 . . . . . . . . . . . . 4832 1 254 . 1 1 41 41 LEU HG H 1 1.53 . . . . . . . . . . . . 4832 1 255 . 1 1 41 41 LEU HD11 H 1 0.88 . . . . . . . . . . . . 4832 1 256 . 1 1 41 41 LEU HD12 H 1 0.88 . . . . . . . . . . . . 4832 1 257 . 1 1 41 41 LEU HD13 H 1 0.88 . . . . . . . . . . . . 4832 1 258 . 1 1 41 41 LEU HD21 H 1 0.80 . . . . . . . . . . . . 4832 1 259 . 1 1 41 41 LEU HD22 H 1 0.80 . . . . . . . . . . . . 4832 1 260 . 1 1 41 41 LEU HD23 H 1 0.80 . . . . . . . . . . . . 4832 1 261 . 1 1 42 42 ARG H H 1 7.92 . . . . . . . . . . . . 4832 1 262 . 1 1 42 42 ARG HA H 1 3.90 . . . . . . . . . . . . 4832 1 263 . 1 1 42 42 ARG HB2 H 1 1.61 . . . . . . . . . . . . 4832 1 264 . 1 1 42 42 ARG HB3 H 1 1.54 . . . . . . . . . . . . 4832 1 265 . 1 1 42 42 ARG HG2 H 1 1.74 . . . . . . . . . . . . 4832 1 266 . 1 1 42 42 ARG HG3 H 1 1.74 . . . . . . . . . . . . 4832 1 267 . 1 1 42 42 ARG HD2 H 1 3.13 . . . . . . . . . . . . 4832 1 268 . 1 1 42 42 ARG HD3 H 1 3.13 . . . . . . . . . . . . 4832 1 269 . 1 1 43 43 ARG H H 1 7.53 . . . . . . . . . . . . 4832 1 270 . 1 1 43 43 ARG HA H 1 4.09 . . . . . . . . . . . . 4832 1 271 . 1 1 43 43 ARG HB2 H 1 1.96 . . . . . . . . . . . . 4832 1 272 . 1 1 43 43 ARG HB3 H 1 1.83 . . . . . . . . . . . . 4832 1 273 . 1 1 43 43 ARG HG2 H 1 1.72 . . . . . . . . . . . . 4832 1 274 . 1 1 43 43 ARG HG3 H 1 1.72 . . . . . . . . . . . . 4832 1 275 . 1 1 43 43 ARG HD2 H 1 3.18 . . . . . . . . . . . . 4832 1 276 . 1 1 43 43 ARG HD3 H 1 3.18 . . . . . . . . . . . . 4832 1 277 . 1 1 44 44 LEU H H 1 7.81 . . . . . . . . . . . . 4832 1 278 . 1 1 44 44 LEU HA H 1 4.10 . . . . . . . . . . . . 4832 1 279 . 1 1 44 44 LEU HB2 H 1 1.43 . . . . . . . . . . . . 4832 1 280 . 1 1 44 44 LEU HB3 H 1 1.43 . . . . . . . . . . . . 4832 1 281 . 1 1 44 44 LEU HG H 1 1.89 . . . . . . . . . . . . 4832 1 282 . 1 1 44 44 LEU HD11 H 1 0.73 . . . . . . . . . . . . 4832 1 283 . 1 1 44 44 LEU HD12 H 1 0.73 . . . . . . . . . . . . 4832 1 284 . 1 1 44 44 LEU HD13 H 1 0.73 . . . . . . . . . . . . 4832 1 285 . 1 1 44 44 LEU HD21 H 1 0.73 . . . . . . . . . . . . 4832 1 286 . 1 1 44 44 LEU HD22 H 1 0.73 . . . . . . . . . . . . 4832 1 287 . 1 1 44 44 LEU HD23 H 1 0.73 . . . . . . . . . . . . 4832 1 288 . 1 1 45 45 GLU H H 1 7.86 . . . . . . . . . . . . 4832 1 289 . 1 1 45 45 GLU HA H 1 4.09 . . . . . . . . . . . . 4832 1 290 . 1 1 45 45 GLU HB2 H 1 2.01 . . . . . . . . . . . . 4832 1 291 . 1 1 45 45 GLU HB3 H 1 2.01 . . . . . . . . . . . . 4832 1 292 . 1 1 45 45 GLU HG2 H 1 2.51 . . . . . . . . . . . . 4832 1 293 . 1 1 45 45 GLU HG3 H 1 2.34 . . . . . . . . . . . . 4832 1 294 . 1 1 46 46 MET H H 1 7.47 . . . . . . . . . . . . 4832 1 295 . 1 1 46 46 MET HA H 1 4.10 . . . . . . . . . . . . 4832 1 296 . 1 1 46 46 MET HB2 H 1 1.87 . . . . . . . . . . . . 4832 1 297 . 1 1 46 46 MET HB3 H 1 1.82 . . . . . . . . . . . . 4832 1 298 . 1 1 46 46 MET HG2 H 1 2.39 . . . . . . . . . . . . 4832 1 299 . 1 1 46 46 MET HG3 H 1 2.32 . . . . . . . . . . . . 4832 1 300 . 1 1 47 47 TYR H H 1 7.77 . . . . . . . . . . . . 4832 1 301 . 1 1 47 47 TYR HA H 1 4.53 . . . . . . . . . . . . 4832 1 302 . 1 1 47 47 TYR HB2 H 1 3.34 . . . . . . . . . . . . 4832 1 303 . 1 1 47 47 TYR HB3 H 1 2.85 . . . . . . . . . . . . 4832 1 304 . 1 1 47 47 TYR HD1 H 1 7.27 . . . . . . . . . . . . 4832 1 305 . 1 1 47 47 TYR HD2 H 1 7.27 . . . . . . . . . . . . 4832 1 306 . 1 1 47 47 TYR HE1 H 1 6.66 . . . . . . . . . . . . 4832 1 307 . 1 1 47 47 TYR HE2 H 1 6.66 . . . . . . . . . . . . 4832 1 308 . 1 1 48 48 CYS H H 1 7.33 . . . . . . . . . . . . 4832 1 309 . 1 1 48 48 CYS HA H 1 4.96 . . . . . . . . . . . . 4832 1 310 . 1 1 48 48 CYS HB2 H 1 3.08 . . . . . . . . . . . . 4832 1 311 . 1 1 48 48 CYS HB3 H 1 2.74 . . . . . . . . . . . . 4832 1 312 . 1 1 49 49 ALA H H 1 8.23 . . . . . . . . . . . . 4832 1 313 . 1 1 49 49 ALA HA H 1 4.34 . . . . . . . . . . . . 4832 1 314 . 1 1 49 49 ALA HB1 H 1 1.11 . . . . . . . . . . . . 4832 1 315 . 1 1 49 49 ALA HB2 H 1 1.11 . . . . . . . . . . . . 4832 1 316 . 1 1 49 49 ALA HB3 H 1 1.11 . . . . . . . . . . . . 4832 1 317 . 1 1 50 50 PRO HA H 1 4.31 . . . . . . . . . . . . 4832 1 318 . 1 1 50 50 PRO HB2 H 1 2.19 . . . . . . . . . . . . 4832 1 319 . 1 1 50 50 PRO HB3 H 1 1.92 . . . . . . . . . . . . 4832 1 320 . 1 1 50 50 PRO HG2 H 1 1.81 . . . . . . . . . . . . 4832 1 321 . 1 1 50 50 PRO HG3 H 1 1.81 . . . . . . . . . . . . 4832 1 322 . 1 1 50 50 PRO HD2 H 1 3.71 . . . . . . . . . . . . 4832 1 323 . 1 1 50 50 PRO HD3 H 1 3.71 . . . . . . . . . . . . 4832 1 324 . 1 1 51 51 LEU H H 1 8.14 . . . . . . . . . . . . 4832 1 325 . 1 1 51 51 LEU HA H 1 4.13 . . . . . . . . . . . . 4832 1 326 . 1 1 51 51 LEU HB2 H 1 1.45 . . . . . . . . . . . . 4832 1 327 . 1 1 51 51 LEU HB3 H 1 1.45 . . . . . . . . . . . . 4832 1 328 . 1 1 51 51 LEU HG H 1 1.45 . . . . . . . . . . . . 4832 1 329 . 1 1 51 51 LEU HD11 H 1 0.84 . . . . . . . . . . . . 4832 1 330 . 1 1 51 51 LEU HD12 H 1 0.84 . . . . . . . . . . . . 4832 1 331 . 1 1 51 51 LEU HD13 H 1 0.84 . . . . . . . . . . . . 4832 1 332 . 1 1 51 51 LEU HD21 H 1 0.77 . . . . . . . . . . . . 4832 1 333 . 1 1 51 51 LEU HD22 H 1 0.77 . . . . . . . . . . . . 4832 1 334 . 1 1 51 51 LEU HD23 H 1 0.77 . . . . . . . . . . . . 4832 1 335 . 1 1 52 52 LYS H H 1 8.18 . . . . . . . . . . . . 4832 1 336 . 1 1 52 52 LYS HA H 1 4.51 . . . . . . . . . . . . 4832 1 337 . 1 1 52 52 LYS HB2 H 1 1.70 . . . . . . . . . . . . 4832 1 338 . 1 1 52 52 LYS HB3 H 1 1.60 . . . . . . . . . . . . 4832 1 339 . 1 1 52 52 LYS HG2 H 1 1.33 . . . . . . . . . . . . 4832 1 340 . 1 1 52 52 LYS HG3 H 1 1.33 . . . . . . . . . . . . 4832 1 341 . 1 1 52 52 LYS HD2 H 1 1.60 . . . . . . . . . . . . 4832 1 342 . 1 1 52 52 LYS HD3 H 1 1.60 . . . . . . . . . . . . 4832 1 343 . 1 1 52 52 LYS HE2 H 1 2.80 . . . . . . . . . . . . 4832 1 344 . 1 1 52 52 LYS HE3 H 1 2.80 . . . . . . . . . . . . 4832 1 345 . 1 1 53 53 PRO HA H 1 4.28 . . . . . . . . . . . . 4832 1 346 . 1 1 53 53 PRO HB2 H 1 2.19 . . . . . . . . . . . . 4832 1 347 . 1 1 53 53 PRO HB3 H 1 1.92 . . . . . . . . . . . . 4832 1 348 . 1 1 53 53 PRO HG2 H 1 1.83 . . . . . . . . . . . . 4832 1 349 . 1 1 53 53 PRO HG3 H 1 1.83 . . . . . . . . . . . . 4832 1 350 . 1 1 53 53 PRO HD2 H 1 3.54 . . . . . . . . . . . . 4832 1 351 . 1 1 53 53 PRO HD3 H 1 3.54 . . . . . . . . . . . . 4832 1 352 . 1 1 54 54 ALA H H 1 8.24 . . . . . . . . . . . . 4832 1 353 . 1 1 54 54 ALA HA H 1 4.21 . . . . . . . . . . . . 4832 1 354 . 1 1 54 54 ALA HB1 H 1 1.30 . . . . . . . . . . . . 4832 1 355 . 1 1 54 54 ALA HB2 H 1 1.30 . . . . . . . . . . . . 4832 1 356 . 1 1 54 54 ALA HB3 H 1 1.30 . . . . . . . . . . . . 4832 1 357 . 1 1 55 55 LYS H H 1 8.13 . . . . . . . . . . . . 4832 1 358 . 1 1 55 55 LYS HA H 1 4.25 . . . . . . . . . . . . 4832 1 359 . 1 1 55 55 LYS HB2 H 1 1.77 . . . . . . . . . . . . 4832 1 360 . 1 1 55 55 LYS HB3 H 1 1.69 . . . . . . . . . . . . 4832 1 361 . 1 1 55 55 LYS HG2 H 1 1.37 . . . . . . . . . . . . 4832 1 362 . 1 1 55 55 LYS HG3 H 1 1.37 . . . . . . . . . . . . 4832 1 363 . 1 1 55 55 LYS HD2 H 1 1.61 . . . . . . . . . . . . 4832 1 364 . 1 1 55 55 LYS HD3 H 1 1.61 . . . . . . . . . . . . 4832 1 365 . 1 1 55 55 LYS HE2 H 1 4.07 . . . . . . . . . . . . 4832 1 366 . 1 1 55 55 LYS HE3 H 1 4.07 . . . . . . . . . . . . 4832 1 367 . 1 1 56 56 SER H H 1 8.14 . . . . . . . . . . . . 4832 1 368 . 1 1 56 56 SER HA H 1 4.36 . . . . . . . . . . . . 4832 1 369 . 1 1 56 56 SER HB2 H 1 3.78 . . . . . . . . . . . . 4832 1 370 . 1 1 56 56 SER HB3 H 1 3.78 . . . . . . . . . . . . 4832 1 371 . 1 1 57 57 ALA H H 1 8.40 . . . . . . . . . . . . 4832 1 372 . 1 1 57 57 ALA HA H 1 4.28 . . . . . . . . . . . . 4832 1 373 . 1 1 57 57 ALA HB1 H 1 1.32 . . . . . . . . . . . . 4832 1 374 . 1 1 57 57 ALA HB2 H 1 1.32 . . . . . . . . . . . . 4832 1 375 . 1 1 57 57 ALA HB3 H 1 1.32 . . . . . . . . . . . . 4832 1 stop_ save_