data_1207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1207 _Entry.Title ; An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5 ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _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 Nigel Veitch . C. . 1207 2 David Whitford . . . 1207 3 Robert Williams . J.P. . 1207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 323 1207 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 4 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1207 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1207 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1207 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1207 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1207 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Veitch, Nigel C., Whitford, David, Williams, Robert J. P., "An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5," FEBS Lett. 269 (2), 297-304 (1990). ; _Citation.Title ; An analysis of pseudocontact shifts and their relationship to structural features of the redox states of cytochrome b5 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 269 _Citation.Journal_issue 2 _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 297 _Citation.Page_last 304 _Citation.Year 1990 _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 Nigel Veitch . C. . 1207 1 2 David Whitford . . . 1207 1 3 Robert Williams . J.P. . 1207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_b5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_b5 _Assembly.Entry_ID 1207 _Assembly.ID 1 _Assembly.Name 'cytochrome b5' _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 'cytochrome b5' 1 $cytochrome_b5 . . . . . . . . . 1207 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome b5' system 1207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_b5 _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_b5 _Entity.Entry_ID 1207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome b5' _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 ; XVKYYTLEEIQKHNNXKSTW LILHYKVYDLTKFLEEHXXG EEVLREQAGGDATEDFEDVG HSTDARELSKTFIIGELHPD DR ; _Entity.Polymer_seq_one_letter_code ; XVKYYTLEEIQKHNNXKSTW LILHYKVYDLTKFLEEHXXG EEVLREQAGGDATEDFEDVG HSTDARELSKTFIIGELHPD DR ; _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 82 _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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no BMRB 1208 . "cytochrome b5" . . . . . 98.78 82 98.77 100.00 1.40e-47 . . . . 1207 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome b5' common 1207 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 . X . 1207 1 2 . VAL . 1207 1 3 . LYS . 1207 1 4 . TYR . 1207 1 5 . TYR . 1207 1 6 . THR . 1207 1 7 . LEU . 1207 1 8 . GLU . 1207 1 9 . GLU . 1207 1 10 . ILE . 1207 1 11 . GLN . 1207 1 12 . LYS . 1207 1 13 . HIS . 1207 1 14 . ASN . 1207 1 15 . ASN . 1207 1 16 . X . 1207 1 17 . LYS . 1207 1 18 . SER . 1207 1 19 . THR . 1207 1 20 . TRP . 1207 1 21 . LEU . 1207 1 22 . ILE . 1207 1 23 . LEU . 1207 1 24 . HIS . 1207 1 25 . TYR . 1207 1 26 . LYS . 1207 1 27 . VAL . 1207 1 28 . TYR . 1207 1 29 . ASP . 1207 1 30 . LEU . 1207 1 31 . THR . 1207 1 32 . LYS . 1207 1 33 . PHE . 1207 1 34 . LEU . 1207 1 35 . GLU . 1207 1 36 . GLU . 1207 1 37 . HIS . 1207 1 38 . X . 1207 1 39 . X . 1207 1 40 . GLY . 1207 1 41 . GLU . 1207 1 42 . GLU . 1207 1 43 . VAL . 1207 1 44 . LEU . 1207 1 45 . ARG . 1207 1 46 . GLU . 1207 1 47 . GLN . 1207 1 48 . ALA . 1207 1 49 . GLY . 1207 1 50 . GLY . 1207 1 51 . ASP . 1207 1 52 . ALA . 1207 1 53 . THR . 1207 1 54 . GLU . 1207 1 55 . ASP . 1207 1 56 . PHE . 1207 1 57 . GLU . 1207 1 58 . ASP . 1207 1 59 . VAL . 1207 1 60 . GLY . 1207 1 61 . HIS . 1207 1 62 . SER . 1207 1 63 . THR . 1207 1 64 . ASP . 1207 1 65 . ALA . 1207 1 66 . ARG . 1207 1 67 . GLU . 1207 1 68 . LEU . 1207 1 69 . SER . 1207 1 70 . LYS . 1207 1 71 . THR . 1207 1 72 . PHE . 1207 1 73 . ILE . 1207 1 74 . ILE . 1207 1 75 . GLY . 1207 1 76 . GLU . 1207 1 77 . LEU . 1207 1 78 . HIS . 1207 1 79 . PRO . 1207 1 80 . ASP . 1207 1 81 . ASP . 1207 1 82 . ARG . 1207 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 . X 1 1 1207 1 . VAL 2 2 1207 1 . LYS 3 3 1207 1 . TYR 4 4 1207 1 . TYR 5 5 1207 1 . THR 6 6 1207 1 . LEU 7 7 1207 1 . GLU 8 8 1207 1 . GLU 9 9 1207 1 . ILE 10 10 1207 1 . GLN 11 11 1207 1 . LYS 12 12 1207 1 . HIS 13 13 1207 1 . ASN 14 14 1207 1 . ASN 15 15 1207 1 . X 16 16 1207 1 . LYS 17 17 1207 1 . SER 18 18 1207 1 . THR 19 19 1207 1 . TRP 20 20 1207 1 . LEU 21 21 1207 1 . ILE 22 22 1207 1 . LEU 23 23 1207 1 . HIS 24 24 1207 1 . TYR 25 25 1207 1 . LYS 26 26 1207 1 . VAL 27 27 1207 1 . TYR 28 28 1207 1 . ASP 29 29 1207 1 . LEU 30 30 1207 1 . THR 31 31 1207 1 . LYS 32 32 1207 1 . PHE 33 33 1207 1 . LEU 34 34 1207 1 . GLU 35 35 1207 1 . GLU 36 36 1207 1 . HIS 37 37 1207 1 . X 38 38 1207 1 . X 39 39 1207 1 . GLY 40 40 1207 1 . GLU 41 41 1207 1 . GLU 42 42 1207 1 . VAL 43 43 1207 1 . LEU 44 44 1207 1 . ARG 45 45 1207 1 . GLU 46 46 1207 1 . GLN 47 47 1207 1 . ALA 48 48 1207 1 . GLY 49 49 1207 1 . GLY 50 50 1207 1 . ASP 51 51 1207 1 . ALA 52 52 1207 1 . THR 53 53 1207 1 . GLU 54 54 1207 1 . ASP 55 55 1207 1 . PHE 56 56 1207 1 . GLU 57 57 1207 1 . ASP 58 58 1207 1 . VAL 59 59 1207 1 . GLY 60 60 1207 1 . HIS 61 61 1207 1 . SER 62 62 1207 1 . THR 63 63 1207 1 . ASP 64 64 1207 1 . ALA 65 65 1207 1 . ARG 66 66 1207 1 . GLU 67 67 1207 1 . LEU 68 68 1207 1 . SER 69 69 1207 1 . LYS 70 70 1207 1 . THR 71 71 1207 1 . PHE 72 72 1207 1 . ILE 73 73 1207 1 . ILE 74 74 1207 1 . GLY 75 75 1207 1 . GLU 76 76 1207 1 . LEU 77 77 1207 1 . HIS 78 78 1207 1 . PRO 79 79 1207 1 . ASP 80 80 1207 1 . ASP 81 81 1207 1 . ARG 82 82 1207 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 1207 _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 $cytochrome_b5 . 9909 organism . 'Bos primigenius' cow . . Eukaryota Metazoa Bos primigenius generic . . . liver . . . . . . . microsomes . . . . . . . . 1207 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 1207 _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 $cytochrome_b5 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1207 _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 1207 _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 7 . na 1207 1 temperature 303 . K 1207 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 1207 _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 1207 _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' . . 1207 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 1207 _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 . . . . . . . . . . . . . . . . 1207 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 1207 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1207 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 1207 _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 . 1207 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 VAL HA H 1 3.77 0.02 . 1 . . . . . . . . 1207 1 2 . 1 1 2 2 VAL HB H 1 1.54 0.02 . 1 . . . . . . . . 1207 1 3 . 1 1 2 2 VAL HG11 H 1 .29 0.02 . 1 . . . . . . . . 1207 1 4 . 1 1 2 2 VAL HG12 H 1 .29 0.02 . 1 . . . . . . . . 1207 1 5 . 1 1 2 2 VAL HG13 H 1 .29 0.02 . 1 . . . . . . . . 1207 1 6 . 1 1 2 2 VAL HG21 H 1 .61 0.02 . 1 . . . . . . . . 1207 1 7 . 1 1 2 2 VAL HG22 H 1 .61 0.02 . 1 . . . . . . . . 1207 1 8 . 1 1 2 2 VAL HG23 H 1 .61 0.02 . 1 . . . . . . . . 1207 1 9 . 1 1 3 3 LYS H H 1 8.05 0.02 . 1 . . . . . . . . 1207 1 10 . 1 1 3 3 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 1207 1 11 . 1 1 4 4 TYR H H 1 8.11 0.02 . 1 . . . . . . . . 1207 1 12 . 1 1 4 4 TYR HA H 1 5.63 0.02 . 1 . . . . . . . . 1207 1 13 . 1 1 4 4 TYR HB2 H 1 2.59 0.02 . 1 . . . . . . . . 1207 1 14 . 1 1 4 4 TYR HB3 H 1 2.77 0.02 . 1 . . . . . . . . 1207 1 15 . 1 1 4 4 TYR HD1 H 1 6.81 0.02 . 1 . . . . . . . . 1207 1 16 . 1 1 4 4 TYR HD2 H 1 6.81 0.02 . 1 . . . . . . . . 1207 1 17 . 1 1 4 4 TYR HE1 H 1 6.52 0.02 . 1 . . . . . . . . 1207 1 18 . 1 1 4 4 TYR HE2 H 1 6.52 0.02 . 1 . . . . . . . . 1207 1 19 . 1 1 5 5 TYR H H 1 8.64 0.02 . 1 . . . . . . . . 1207 1 20 . 1 1 5 5 TYR HA H 1 5.09 0.02 . 1 . . . . . . . . 1207 1 21 . 1 1 5 5 TYR HB2 H 1 2.37 0.02 . 1 . . . . . . . . 1207 1 22 . 1 1 5 5 TYR HB3 H 1 3.11 0.02 . 1 . . . . . . . . 1207 1 23 . 1 1 5 5 TYR HD1 H 1 6.84 0.02 . 1 . . . . . . . . 1207 1 24 . 1 1 5 5 TYR HD2 H 1 6.84 0.02 . 1 . . . . . . . . 1207 1 25 . 1 1 5 5 TYR HE1 H 1 6.48 0.02 . 1 . . . . . . . . 1207 1 26 . 1 1 5 5 TYR HE2 H 1 6.48 0.02 . 1 . . . . . . . . 1207 1 27 . 1 1 6 6 THR H H 1 9.15 0.02 . 1 . . . . . . . . 1207 1 28 . 1 1 6 6 THR HA H 1 4.53 0.02 . 1 . . . . . . . . 1207 1 29 . 1 1 6 6 THR HB H 1 4.82 0.02 . 1 . . . . . . . . 1207 1 30 . 1 1 6 6 THR HG21 H 1 1.18 0.02 . 1 . . . . . . . . 1207 1 31 . 1 1 6 6 THR HG22 H 1 1.18 0.02 . 1 . . . . . . . . 1207 1 32 . 1 1 6 6 THR HG23 H 1 1.18 0.02 . 1 . . . . . . . . 1207 1 33 . 1 1 7 7 LEU H H 1 9.52 0.02 . 1 . . . . . . . . 1207 1 34 . 1 1 7 7 LEU HA H 1 3.95 0.02 . 1 . . . . . . . . 1207 1 35 . 1 1 7 7 LEU HB2 H 1 1.51 0.02 . 1 . . . . . . . . 1207 1 36 . 1 1 7 7 LEU HB3 H 1 1.67 0.02 . 1 . . . . . . . . 1207 1 37 . 1 1 8 8 GLU H H 1 8.38 0.02 . 1 . . . . . . . . 1207 1 38 . 1 1 8 8 GLU HA H 1 3.87 0.02 . 1 . . . . . . . . 1207 1 39 . 1 1 8 8 GLU HB2 H 1 1.89 0.02 . 1 . . . . . . . . 1207 1 40 . 1 1 8 8 GLU HB3 H 1 1.98 0.02 . 1 . . . . . . . . 1207 1 41 . 1 1 9 9 GLU H H 1 7.62 0.02 . 1 . . . . . . . . 1207 1 42 . 1 1 9 9 GLU HA H 1 4.03 0.02 . 1 . . . . . . . . 1207 1 43 . 1 1 9 9 GLU HB2 H 1 2.26 0.02 . 1 . . . . . . . . 1207 1 44 . 1 1 10 10 ILE H H 1 8.42 0.02 . 1 . . . . . . . . 1207 1 45 . 1 1 10 10 ILE HA H 1 3.53 0.02 . 1 . . . . . . . . 1207 1 46 . 1 1 10 10 ILE HB H 1 1.78 0.02 . 1 . . . . . . . . 1207 1 47 . 1 1 10 10 ILE HG21 H 1 .66 0.02 . 1 . . . . . . . . 1207 1 48 . 1 1 10 10 ILE HG22 H 1 .66 0.02 . 1 . . . . . . . . 1207 1 49 . 1 1 10 10 ILE HG23 H 1 .66 0.02 . 1 . . . . . . . . 1207 1 50 . 1 1 11 11 GLN H H 1 8.17 0.02 . 1 . . . . . . . . 1207 1 51 . 1 1 11 11 GLN HA H 1 4.27 0.02 . 1 . . . . . . . . 1207 1 52 . 1 1 12 12 LYS H H 1 7.11 0.02 . 1 . . . . . . . . 1207 1 53 . 1 1 12 12 LYS HA H 1 3.96 0.02 . 1 . . . . . . . . 1207 1 54 . 1 1 12 12 LYS HB2 H 1 1.4 0.02 . 1 . . . . . . . . 1207 1 55 . 1 1 12 12 LYS HB3 H 1 1.55 0.02 . 1 . . . . . . . . 1207 1 56 . 1 1 13 13 HIS H H 1 7.74 0.02 . 1 . . . . . . . . 1207 1 57 . 1 1 13 13 HIS HA H 1 4.04 0.02 . 1 . . . . . . . . 1207 1 58 . 1 1 13 13 HIS HD2 H 1 6.83 0.02 . 1 . . . . . . . . 1207 1 59 . 1 1 13 13 HIS HE1 H 1 7.86 0.02 . 1 . . . . . . . . 1207 1 60 . 1 1 14 14 ASN H H 1 7.26 0.02 . 1 . . . . . . . . 1207 1 61 . 1 1 15 15 ASN H H 1 8 0.02 . 1 . . . . . . . . 1207 1 62 . 1 1 15 15 ASN HA H 1 5.01 0.02 . 1 . . . . . . . . 1207 1 63 . 1 1 15 15 ASN HB2 H 1 2.74 0.02 . 1 . . . . . . . . 1207 1 64 . 1 1 15 15 ASN HB3 H 1 3.11 0.02 . 1 . . . . . . . . 1207 1 65 . 1 1 17 17 LYS H H 1 7.87 0.02 . 1 . . . . . . . . 1207 1 66 . 1 1 17 17 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . 1207 1 67 . 1 1 18 18 SER H H 1 7.24 0.02 . 1 . . . . . . . . 1207 1 68 . 1 1 18 18 SER HA H 1 4.89 0.02 . 1 . . . . . . . . 1207 1 69 . 1 1 18 18 SER HB2 H 1 3.52 0.02 . 1 . . . . . . . . 1207 1 70 . 1 1 18 18 SER HB3 H 1 3.82 0.02 . 1 . . . . . . . . 1207 1 71 . 1 1 19 19 THR H H 1 8.94 0.02 . 1 . . . . . . . . 1207 1 72 . 1 1 19 19 THR HA H 1 4.4 0.02 . 1 . . . . . . . . 1207 1 73 . 1 1 19 19 THR HB H 1 3.64 0.02 . 1 . . . . . . . . 1207 1 74 . 1 1 19 19 THR HG21 H 1 .8 0.02 . 1 . . . . . . . . 1207 1 75 . 1 1 19 19 THR HG22 H 1 .8 0.02 . 1 . . . . . . . . 1207 1 76 . 1 1 19 19 THR HG23 H 1 .8 0.02 . 1 . . . . . . . . 1207 1 77 . 1 1 20 20 TRP H H 1 8.76 0.02 . 1 . . . . . . . . 1207 1 78 . 1 1 20 20 TRP HA H 1 6.16 0.02 . 1 . . . . . . . . 1207 1 79 . 1 1 20 20 TRP HB2 H 1 2.93 0.02 . 1 . . . . . . . . 1207 1 80 . 1 1 20 20 TRP HB3 H 1 2.68 0.02 . 1 . . . . . . . . 1207 1 81 . 1 1 20 20 TRP HD1 H 1 6.8 0.02 . 1 . . . . . . . . 1207 1 82 . 1 1 20 20 TRP HE1 H 1 8.66 0.02 . 1 . . . . . . . . 1207 1 83 . 1 1 20 20 TRP HE3 H 1 6.52 0.02 . 1 . . . . . . . . 1207 1 84 . 1 1 20 20 TRP HZ2 H 1 6.62 0.02 . 1 . . . . . . . . 1207 1 85 . 1 1 20 20 TRP HZ3 H 1 5.68 0.02 . 1 . . . . . . . . 1207 1 86 . 1 1 20 20 TRP HH2 H 1 6.31 0.02 . 1 . . . . . . . . 1207 1 87 . 1 1 21 21 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 1207 1 88 . 1 1 21 21 LEU HA H 1 4.43 0.02 . 1 . . . . . . . . 1207 1 89 . 1 1 21 21 LEU HG H 1 .7 0.02 . 1 . . . . . . . . 1207 1 90 . 1 1 21 21 LEU HD11 H 1 -.61 0.02 . 1 . . . . . . . . 1207 1 91 . 1 1 21 21 LEU HD12 H 1 -.61 0.02 . 1 . . . . . . . . 1207 1 92 . 1 1 21 21 LEU HD13 H 1 -.61 0.02 . 1 . . . . . . . . 1207 1 93 . 1 1 21 21 LEU HD21 H 1 -.75 0.02 . 1 . . . . . . . . 1207 1 94 . 1 1 21 21 LEU HD22 H 1 -.75 0.02 . 1 . . . . . . . . 1207 1 95 . 1 1 21 21 LEU HD23 H 1 -.75 0.02 . 1 . . . . . . . . 1207 1 96 . 1 1 22 22 ILE H H 1 8.03 0.02 . 1 . . . . . . . . 1207 1 97 . 1 1 22 22 ILE HA H 1 4.98 0.02 . 1 . . . . . . . . 1207 1 98 . 1 1 22 22 ILE HB H 1 1.24 0.02 . 1 . . . . . . . . 1207 1 99 . 1 1 22 22 ILE HG21 H 1 .59 0.02 . 1 . . . . . . . . 1207 1 100 . 1 1 22 22 ILE HG22 H 1 .59 0.02 . 1 . . . . . . . . 1207 1 101 . 1 1 22 22 ILE HG23 H 1 .59 0.02 . 1 . . . . . . . . 1207 1 102 . 1 1 23 23 LEU H H 1 8.36 0.02 . 1 . . . . . . . . 1207 1 103 . 1 1 23 23 LEU HA H 1 4.36 0.02 . 1 . . . . . . . . 1207 1 104 . 1 1 23 23 LEU HB2 H 1 1.26 0.02 . 1 . . . . . . . . 1207 1 105 . 1 1 23 23 LEU HB3 H 1 .1 0.02 . 1 . . . . . . . . 1207 1 106 . 1 1 23 23 LEU HG H 1 -.16 0.02 . 1 . . . . . . . . 1207 1 107 . 1 1 23 23 LEU HD11 H 1 -.84 0.02 . 1 . . . . . . . . 1207 1 108 . 1 1 23 23 LEU HD12 H 1 -.84 0.02 . 1 . . . . . . . . 1207 1 109 . 1 1 23 23 LEU HD13 H 1 -.84 0.02 . 1 . . . . . . . . 1207 1 110 . 1 1 23 23 LEU HD21 H 1 -2.1 0.02 . 1 . . . . . . . . 1207 1 111 . 1 1 23 23 LEU HD22 H 1 -2.1 0.02 . 1 . . . . . . . . 1207 1 112 . 1 1 23 23 LEU HD23 H 1 -2.1 0.02 . 1 . . . . . . . . 1207 1 113 . 1 1 24 24 HIS H H 1 9.2 0.02 . 1 . . . . . . . . 1207 1 114 . 1 1 24 24 HIS HA H 1 3.75 0.02 . 1 . . . . . . . . 1207 1 115 . 1 1 24 24 HIS HD2 H 1 7.03 0.02 . 1 . . . . . . . . 1207 1 116 . 1 1 24 24 HIS HE1 H 1 8.25 0.02 . 1 . . . . . . . . 1207 1 117 . 1 1 25 25 TYR H H 1 8.21 0.02 . 1 . . . . . . . . 1207 1 118 . 1 1 25 25 TYR HA H 1 3.7 0.02 . 1 . . . . . . . . 1207 1 119 . 1 1 25 25 TYR HD1 H 1 7.01 0.02 . 1 . . . . . . . . 1207 1 120 . 1 1 25 25 TYR HD2 H 1 7.01 0.02 . 1 . . . . . . . . 1207 1 121 . 1 1 25 25 TYR HE1 H 1 6.93 0.02 . 1 . . . . . . . . 1207 1 122 . 1 1 25 25 TYR HE2 H 1 6.93 0.02 . 1 . . . . . . . . 1207 1 123 . 1 1 26 26 LYS H H 1 8.22 0.02 . 1 . . . . . . . . 1207 1 124 . 1 1 26 26 LYS HA H 1 4.66 0.02 . 1 . . . . . . . . 1207 1 125 . 1 1 27 27 VAL H H 1 8.27 0.02 . 1 . . . . . . . . 1207 1 126 . 1 1 27 27 VAL HA H 1 4.04 0.02 . 1 . . . . . . . . 1207 1 127 . 1 1 27 27 VAL HB H 1 1 0.02 . 1 . . . . . . . . 1207 1 128 . 1 1 27 27 VAL HG11 H 1 .01 0.02 . 1 . . . . . . . . 1207 1 129 . 1 1 27 27 VAL HG12 H 1 .01 0.02 . 1 . . . . . . . . 1207 1 130 . 1 1 27 27 VAL HG13 H 1 .01 0.02 . 1 . . . . . . . . 1207 1 131 . 1 1 27 27 VAL HG21 H 1 .54 0.02 . 1 . . . . . . . . 1207 1 132 . 1 1 27 27 VAL HG22 H 1 .54 0.02 . 1 . . . . . . . . 1207 1 133 . 1 1 27 27 VAL HG23 H 1 .54 0.02 . 1 . . . . . . . . 1207 1 134 . 1 1 28 28 TYR H H 1 8.81 0.02 . 1 . . . . . . . . 1207 1 135 . 1 1 28 28 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 1207 1 136 . 1 1 28 28 TYR HD1 H 1 6.56 0.02 . 1 . . . . . . . . 1207 1 137 . 1 1 28 28 TYR HD2 H 1 6.56 0.02 . 1 . . . . . . . . 1207 1 138 . 1 1 28 28 TYR HE1 H 1 6.42 0.02 . 1 . . . . . . . . 1207 1 139 . 1 1 28 28 TYR HE2 H 1 6.42 0.02 . 1 . . . . . . . . 1207 1 140 . 1 1 29 29 ASP H H 1 8.11 0.02 . 1 . . . . . . . . 1207 1 141 . 1 1 29 29 ASP HA H 1 4.97 0.02 . 1 . . . . . . . . 1207 1 142 . 1 1 30 30 LEU H H 1 8.34 0.02 . 1 . . . . . . . . 1207 1 143 . 1 1 30 30 LEU HA H 1 4.25 0.02 . 1 . . . . . . . . 1207 1 144 . 1 1 30 30 LEU HG H 1 .92 0.02 . 1 . . . . . . . . 1207 1 145 . 1 1 30 30 LEU HD11 H 1 -.59 0.02 . 1 . . . . . . . . 1207 1 146 . 1 1 30 30 LEU HD12 H 1 -.59 0.02 . 1 . . . . . . . . 1207 1 147 . 1 1 30 30 LEU HD13 H 1 -.59 0.02 . 1 . . . . . . . . 1207 1 148 . 1 1 30 30 LEU HD21 H 1 -.12 0.02 . 1 . . . . . . . . 1207 1 149 . 1 1 30 30 LEU HD22 H 1 -.12 0.02 . 1 . . . . . . . . 1207 1 150 . 1 1 30 30 LEU HD23 H 1 -.12 0.02 . 1 . . . . . . . . 1207 1 151 . 1 1 31 31 THR H H 1 8.66 0.02 . 1 . . . . . . . . 1207 1 152 . 1 1 31 31 THR HA H 1 3.7 0.02 . 1 . . . . . . . . 1207 1 153 . 1 1 31 31 THR HB H 1 4.32 0.02 . 1 . . . . . . . . 1207 1 154 . 1 1 31 31 THR HG21 H 1 1.38 0.02 . 1 . . . . . . . . 1207 1 155 . 1 1 31 31 THR HG22 H 1 1.38 0.02 . 1 . . . . . . . . 1207 1 156 . 1 1 31 31 THR HG23 H 1 1.38 0.02 . 1 . . . . . . . . 1207 1 157 . 1 1 32 32 LYS H H 1 8.83 0.02 . 1 . . . . . . . . 1207 1 158 . 1 1 33 33 PHE H H 1 8.11 0.02 . 1 . . . . . . . . 1207 1 159 . 1 1 33 33 PHE HA H 1 5.14 0.02 . 1 . . . . . . . . 1207 1 160 . 1 1 33 33 PHE HB2 H 1 2.88 0.02 . 1 . . . . . . . . 1207 1 161 . 1 1 33 33 PHE HB3 H 1 2.54 0.02 . 1 . . . . . . . . 1207 1 162 . 1 1 33 33 PHE HD1 H 1 7.56 0.02 . 1 . . . . . . . . 1207 1 163 . 1 1 33 33 PHE HD2 H 1 7.56 0.02 . 1 . . . . . . . . 1207 1 164 . 1 1 33 33 PHE HE1 H 1 8.4 0.02 . 1 . . . . . . . . 1207 1 165 . 1 1 33 33 PHE HE2 H 1 8.4 0.02 . 1 . . . . . . . . 1207 1 166 . 1 1 33 33 PHE HZ H 1 7.67 0.02 . 1 . . . . . . . . 1207 1 167 . 1 1 34 34 LEU H H 1 7.82 0.02 . 1 . . . . . . . . 1207 1 168 . 1 1 34 34 LEU HA H 1 4.82 0.02 . 1 . . . . . . . . 1207 1 169 . 1 1 34 34 LEU HB2 H 1 2.38 0.02 . 1 . . . . . . . . 1207 1 170 . 1 1 34 34 LEU HB3 H 1 2.1 0.02 . 1 . . . . . . . . 1207 1 171 . 1 1 34 34 LEU HG H 1 2.49 0.02 . 1 . . . . . . . . 1207 1 172 . 1 1 34 34 LEU HD11 H 1 1.22 0.02 . 1 . . . . . . . . 1207 1 173 . 1 1 34 34 LEU HD12 H 1 1.22 0.02 . 1 . . . . . . . . 1207 1 174 . 1 1 34 34 LEU HD13 H 1 1.22 0.02 . 1 . . . . . . . . 1207 1 175 . 1 1 34 34 LEU HD21 H 1 1.3 0.02 . 1 . . . . . . . . 1207 1 176 . 1 1 34 34 LEU HD22 H 1 1.3 0.02 . 1 . . . . . . . . 1207 1 177 . 1 1 34 34 LEU HD23 H 1 1.3 0.02 . 1 . . . . . . . . 1207 1 178 . 1 1 35 35 GLU H H 1 8.54 0.02 . 1 . . . . . . . . 1207 1 179 . 1 1 35 35 GLU HA H 1 4.91 0.02 . 1 . . . . . . . . 1207 1 180 . 1 1 36 36 GLU H H 1 8.26 0.02 . 1 . . . . . . . . 1207 1 181 . 1 1 36 36 GLU HA H 1 4.86 0.02 . 1 . . . . . . . . 1207 1 182 . 1 1 37 37 HIS H H 1 8.87 0.02 . 1 . . . . . . . . 1207 1 183 . 1 1 40 40 GLY H H 1 10.43 0.02 . 1 . . . . . . . . 1207 1 184 . 1 1 40 40 GLY HA2 H 1 6.05 0.02 . 1 . . . . . . . . 1207 1 185 . 1 1 40 40 GLY HA3 H 1 5.72 0.02 . 1 . . . . . . . . 1207 1 186 . 1 1 41 41 GLU H H 1 9.97 0.02 . 1 . . . . . . . . 1207 1 187 . 1 1 41 41 GLU HA H 1 5.83 0.02 . 1 . . . . . . . . 1207 1 188 . 1 1 42 42 GLU H H 1 9.56 0.02 . 1 . . . . . . . . 1207 1 189 . 1 1 42 42 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . 1207 1 190 . 1 1 43 43 VAL H H 1 9.29 0.02 . 1 . . . . . . . . 1207 1 191 . 1 1 43 43 VAL HA H 1 4.06 0.02 . 1 . . . . . . . . 1207 1 192 . 1 1 43 43 VAL HB H 1 2.21 0.02 . 1 . . . . . . . . 1207 1 193 . 1 1 43 43 VAL HG11 H 1 1.47 0.02 . 1 . . . . . . . . 1207 1 194 . 1 1 43 43 VAL HG12 H 1 1.47 0.02 . 1 . . . . . . . . 1207 1 195 . 1 1 43 43 VAL HG13 H 1 1.47 0.02 . 1 . . . . . . . . 1207 1 196 . 1 1 43 43 VAL HG21 H 1 1.58 0.02 . 1 . . . . . . . . 1207 1 197 . 1 1 43 43 VAL HG22 H 1 1.58 0.02 . 1 . . . . . . . . 1207 1 198 . 1 1 43 43 VAL HG23 H 1 1.58 0.02 . 1 . . . . . . . . 1207 1 199 . 1 1 44 44 LEU H H 1 7.29 0.02 . 1 . . . . . . . . 1207 1 200 . 1 1 44 44 LEU HA H 1 3.09 0.02 . 1 . . . . . . . . 1207 1 201 . 1 1 45 45 ARG H H 1 8.42 0.02 . 1 . . . . . . . . 1207 1 202 . 1 1 46 46 GLU H H 1 8.1 0.02 . 1 . . . . . . . . 1207 1 203 . 1 1 46 46 GLU HA H 1 3.96 0.02 . 1 . . . . . . . . 1207 1 204 . 1 1 47 47 GLN H H 1 6.58 0.02 . 1 . . . . . . . . 1207 1 205 . 1 1 47 47 GLN HA H 1 4.13 0.02 . 1 . . . . . . . . 1207 1 206 . 1 1 48 48 ALA H H 1 6.84 0.02 . 1 . . . . . . . . 1207 1 207 . 1 1 48 48 ALA HA H 1 3.74 0.02 . 1 . . . . . . . . 1207 1 208 . 1 1 49 49 GLY H H 1 9.33 0.02 . 1 . . . . . . . . 1207 1 209 . 1 1 49 49 GLY HA2 H 1 3.89 0.02 . 1 . . . . . . . . 1207 1 210 . 1 1 49 49 GLY HA3 H 1 3.53 0.02 . 1 . . . . . . . . 1207 1 211 . 1 1 50 50 GLY H H 1 7.37 0.02 . 1 . . . . . . . . 1207 1 212 . 1 1 50 50 GLY HA2 H 1 3.52 0.02 . 1 . . . . . . . . 1207 1 213 . 1 1 50 50 GLY HA3 H 1 4.22 0.02 . 1 . . . . . . . . 1207 1 214 . 1 1 51 51 ASP H H 1 8.22 0.02 . 1 . . . . . . . . 1207 1 215 . 1 1 52 52 ALA H H 1 8.16 0.02 . 1 . . . . . . . . 1207 1 216 . 1 1 52 52 ALA HA H 1 4.39 0.02 . 1 . . . . . . . . 1207 1 217 . 1 1 52 52 ALA HB1 H 1 .11 0.02 . 1 . . . . . . . . 1207 1 218 . 1 1 52 52 ALA HB2 H 1 .11 0.02 . 1 . . . . . . . . 1207 1 219 . 1 1 52 52 ALA HB3 H 1 .11 0.02 . 1 . . . . . . . . 1207 1 220 . 1 1 53 53 THR H H 1 8.04 0.02 . 1 . . . . . . . . 1207 1 221 . 1 1 53 53 THR HA H 1 2.85 0.02 . 1 . . . . . . . . 1207 1 222 . 1 1 53 53 THR HB H 1 3.78 0.02 . 1 . . . . . . . . 1207 1 223 . 1 1 53 53 THR HG21 H 1 .37 0.02 . 1 . . . . . . . . 1207 1 224 . 1 1 53 53 THR HG22 H 1 .37 0.02 . 1 . . . . . . . . 1207 1 225 . 1 1 53 53 THR HG23 H 1 .37 0.02 . 1 . . . . . . . . 1207 1 226 . 1 1 54 54 GLU H H 1 8.43 0.02 . 1 . . . . . . . . 1207 1 227 . 1 1 54 54 GLU HA H 1 3.92 0.02 . 1 . . . . . . . . 1207 1 228 . 1 1 55 55 ASP H H 1 7.62 0.02 . 1 . . . . . . . . 1207 1 229 . 1 1 55 55 ASP HA H 1 4.26 0.02 . 1 . . . . . . . . 1207 1 230 . 1 1 56 56 PHE H H 1 7.98 0.02 . 1 . . . . . . . . 1207 1 231 . 1 1 57 57 GLU H H 1 8.76 0.02 . 1 . . . . . . . . 1207 1 232 . 1 1 57 57 GLU HA H 1 5.41 0.02 . 1 . . . . . . . . 1207 1 233 . 1 1 58 58 ASP H H 1 8.84 0.02 . 1 . . . . . . . . 1207 1 234 . 1 1 58 58 ASP HA H 1 4.83 0.02 . 1 . . . . . . . . 1207 1 235 . 1 1 58 58 ASP HB2 H 1 2.98 0.02 . 1 . . . . . . . . 1207 1 236 . 1 1 58 58 ASP HB3 H 1 2.82 0.02 . 1 . . . . . . . . 1207 1 237 . 1 1 59 59 VAL H H 1 8.12 0.02 . 1 . . . . . . . . 1207 1 238 . 1 1 59 59 VAL HA H 1 4.4 0.02 . 1 . . . . . . . . 1207 1 239 . 1 1 60 60 GLY H H 1 8.93 0.02 . 1 . . . . . . . . 1207 1 240 . 1 1 60 60 GLY HA2 H 1 4.88 0.02 . 1 . . . . . . . . 1207 1 241 . 1 1 60 60 GLY HA3 H 1 5.09 0.02 . 1 . . . . . . . . 1207 1 242 . 1 1 61 61 HIS H H 1 11.13 0.02 . 1 . . . . . . . . 1207 1 243 . 1 1 61 61 HIS HA H 1 7.37 0.02 . 1 . . . . . . . . 1207 1 244 . 1 1 61 61 HIS HB2 H 1 9.87 0.02 . 1 . . . . . . . . 1207 1 245 . 1 1 61 61 HIS HB3 H 1 10.07 0.02 . 1 . . . . . . . . 1207 1 246 . 1 1 62 62 SER H H 1 11.67 0.02 . 1 . . . . . . . . 1207 1 247 . 1 1 62 62 SER HA H 1 4.95 0.02 . 1 . . . . . . . . 1207 1 248 . 1 1 63 63 THR H H 1 9.26 0.02 . 1 . . . . . . . . 1207 1 249 . 1 1 63 63 THR HA H 1 4.47 0.02 . 1 . . . . . . . . 1207 1 250 . 1 1 64 64 ASP H H 1 8.27 0.02 . 1 . . . . . . . . 1207 1 251 . 1 1 65 65 ALA H H 1 8.83 0.02 . 1 . . . . . . . . 1207 1 252 . 1 1 65 65 ALA HA H 1 4.1 0.02 . 1 . . . . . . . . 1207 1 253 . 1 1 65 65 ALA HB1 H 1 2.45 0.02 . 1 . . . . . . . . 1207 1 254 . 1 1 65 65 ALA HB2 H 1 2.45 0.02 . 1 . . . . . . . . 1207 1 255 . 1 1 65 65 ALA HB3 H 1 2.45 0.02 . 1 . . . . . . . . 1207 1 256 . 1 1 66 66 ARG H H 1 9.22 0.02 . 1 . . . . . . . . 1207 1 257 . 1 1 66 66 ARG HA H 1 4.46 0.02 . 1 . . . . . . . . 1207 1 258 . 1 1 67 67 GLU H H 1 9.02 0.02 . 1 . . . . . . . . 1207 1 259 . 1 1 67 67 GLU HA H 1 4.25 0.02 . 1 . . . . . . . . 1207 1 260 . 1 1 68 68 LEU H H 1 8.33 0.02 . 1 . . . . . . . . 1207 1 261 . 1 1 68 68 LEU HA H 1 4.19 0.02 . 1 . . . . . . . . 1207 1 262 . 1 1 68 68 LEU HB2 H 1 1.73 0.02 . 1 . . . . . . . . 1207 1 263 . 1 1 68 68 LEU HB3 H 1 2.06 0.02 . 1 . . . . . . . . 1207 1 264 . 1 1 68 68 LEU HG H 1 1.41 0.02 . 1 . . . . . . . . 1207 1 265 . 1 1 69 69 SER H H 1 8.42 0.02 . 1 . . . . . . . . 1207 1 266 . 1 1 69 69 SER HA H 1 3.86 0.02 . 1 . . . . . . . . 1207 1 267 . 1 1 70 70 LYS H H 1 7.19 0.02 . 1 . . . . . . . . 1207 1 268 . 1 1 70 70 LYS HA H 1 4.04 0.02 . 1 . . . . . . . . 1207 1 269 . 1 1 71 71 THR H H 1 7.63 0.02 . 1 . . . . . . . . 1207 1 270 . 1 1 71 71 THR HA H 1 3.95 0.02 . 1 . . . . . . . . 1207 1 271 . 1 1 71 71 THR HB H 1 3.68 0.02 . 1 . . . . . . . . 1207 1 272 . 1 1 71 71 THR HG21 H 1 .99 0.02 . 1 . . . . . . . . 1207 1 273 . 1 1 71 71 THR HG22 H 1 .99 0.02 . 1 . . . . . . . . 1207 1 274 . 1 1 71 71 THR HG23 H 1 .99 0.02 . 1 . . . . . . . . 1207 1 275 . 1 1 72 72 PHE H H 1 7.24 0.02 . 1 . . . . . . . . 1207 1 276 . 1 1 72 72 PHE HA H 1 4.79 0.02 . 1 . . . . . . . . 1207 1 277 . 1 1 72 72 PHE HD1 H 1 7 0.02 . 1 . . . . . . . . 1207 1 278 . 1 1 72 72 PHE HD2 H 1 7 0.02 . 1 . . . . . . . . 1207 1 279 . 1 1 72 72 PHE HE1 H 1 6.75 0.02 . 1 . . . . . . . . 1207 1 280 . 1 1 72 72 PHE HE2 H 1 6.75 0.02 . 1 . . . . . . . . 1207 1 281 . 1 1 72 72 PHE HZ H 1 7.12 0.02 . 1 . . . . . . . . 1207 1 282 . 1 1 73 73 ILE H H 1 6.8 0.02 . 1 . . . . . . . . 1207 1 283 . 1 1 73 73 ILE HA H 1 3.45 0.02 . 1 . . . . . . . . 1207 1 284 . 1 1 73 73 ILE HB H 1 1.42 0.02 . 1 . . . . . . . . 1207 1 285 . 1 1 73 73 ILE HG21 H 1 .72 0.02 . 1 . . . . . . . . 1207 1 286 . 1 1 73 73 ILE HG22 H 1 .72 0.02 . 1 . . . . . . . . 1207 1 287 . 1 1 73 73 ILE HG23 H 1 .72 0.02 . 1 . . . . . . . . 1207 1 288 . 1 1 74 74 ILE H H 1 8.59 0.02 . 1 . . . . . . . . 1207 1 289 . 1 1 74 74 ILE HA H 1 4.52 0.02 . 1 . . . . . . . . 1207 1 290 . 1 1 74 74 ILE HB H 1 1.76 0.02 . 1 . . . . . . . . 1207 1 291 . 1 1 74 74 ILE HG12 H 1 .16 0.02 . 1 . . . . . . . . 1207 1 292 . 1 1 74 74 ILE HG13 H 1 -.11 0.02 . 1 . . . . . . . . 1207 1 293 . 1 1 74 74 ILE HG21 H 1 .67 0.02 . 1 . . . . . . . . 1207 1 294 . 1 1 74 74 ILE HG22 H 1 .67 0.02 . 1 . . . . . . . . 1207 1 295 . 1 1 74 74 ILE HG23 H 1 .67 0.02 . 1 . . . . . . . . 1207 1 296 . 1 1 74 74 ILE HD11 H 1 -1.2 0.02 . 1 . . . . . . . . 1207 1 297 . 1 1 74 74 ILE HD12 H 1 -1.2 0.02 . 1 . . . . . . . . 1207 1 298 . 1 1 74 74 ILE HD13 H 1 -1.2 0.02 . 1 . . . . . . . . 1207 1 299 . 1 1 75 75 GLY H H 1 7.29 0.02 . 1 . . . . . . . . 1207 1 300 . 1 1 75 75 GLY HA2 H 1 3.99 0.02 . 1 . . . . . . . . 1207 1 301 . 1 1 75 75 GLY HA3 H 1 4.33 0.02 . 1 . . . . . . . . 1207 1 302 . 1 1 76 76 GLU H H 1 8.96 0.02 . 1 . . . . . . . . 1207 1 303 . 1 1 76 76 GLU HA H 1 5.17 0.02 . 1 . . . . . . . . 1207 1 304 . 1 1 77 77 LEU H H 1 8.84 0.02 . 1 . . . . . . . . 1207 1 305 . 1 1 77 77 LEU HA H 1 4.59 0.02 . 1 . . . . . . . . 1207 1 306 . 1 1 77 77 LEU HG H 1 1.82 0.02 . 1 . . . . . . . . 1207 1 307 . 1 1 78 78 HIS H H 1 9.02 0.02 . 1 . . . . . . . . 1207 1 308 . 1 1 78 78 HIS HA H 1 3.72 0.02 . 1 . . . . . . . . 1207 1 309 . 1 1 78 78 HIS HB2 H 1 2.52 0.02 . 1 . . . . . . . . 1207 1 310 . 1 1 78 78 HIS HB3 H 1 2.89 0.02 . 1 . . . . . . . . 1207 1 311 . 1 1 78 78 HIS HD2 H 1 6.9 0.02 . 1 . . . . . . . . 1207 1 312 . 1 1 78 78 HIS HE1 H 1 7.52 0.02 . 1 . . . . . . . . 1207 1 313 . 1 1 79 79 PRO HA H 1 3.61 0.02 . 1 . . . . . . . . 1207 1 314 . 1 1 80 80 ASP H H 1 11.06 0.02 . 1 . . . . . . . . 1207 1 315 . 1 1 80 80 ASP HA H 1 4.43 0.02 . 1 . . . . . . . . 1207 1 316 . 1 1 80 80 ASP HB2 H 1 2.59 0.02 . 1 . . . . . . . . 1207 1 317 . 1 1 80 80 ASP HB3 H 1 2.67 0.02 . 1 . . . . . . . . 1207 1 318 . 1 1 81 81 ASP H H 1 8.16 0.02 . 1 . . . . . . . . 1207 1 319 . 1 1 81 81 ASP HA H 1 4.93 0.02 . 1 . . . . . . . . 1207 1 320 . 1 1 81 81 ASP HB2 H 1 2.58 0.02 . 1 . . . . . . . . 1207 1 321 . 1 1 81 81 ASP HB3 H 1 3.06 0.02 . 1 . . . . . . . . 1207 1 322 . 1 1 82 82 ARG H H 1 6.99 0.02 . 1 . . . . . . . . 1207 1 323 . 1 1 82 82 ARG HA H 1 4.03 0.02 . 1 . . . . . . . . 1207 1 stop_ save_