data_140 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 140 _Entry.Title ; A 1H-NMR study of the solution conformation of secretin Resonance assignment and secondary structure ; _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 Angela Gronenborn . M. . 140 2 Gunter Boverman . . . 140 3 G. Clore . Marius . 140 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 140 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 181 140 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 . . 2010-06-10 . revision BMRB 'Complete natural source information' 140 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 140 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 140 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 140 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 140 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Gronenborn, Angela M., Boverman, Gunter, Clore, G. Marius, "A 1H-NMR study of the solution conformation of secretin Resonance assignment and secondary structure," FEBS Lett. 215 (1), 88-94 (1987). ; _Citation.Title ; A 1H-NMR study of the solution conformation of secretin Resonance assignment and secondary structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 215 _Citation.Journal_issue 1 _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 88 _Citation.Page_last 94 _Citation.Year 1987 _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 Angela Gronenborn . M. . 140 1 2 Gunter Boverman . . . 140 1 3 G. Clore . Marius . 140 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_glucagon _Assembly.Sf_category assembly _Assembly.Sf_framecode system_glucagon _Assembly.Entry_ID 140 _Assembly.ID 1 _Assembly.Name glucagon _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 glucagon 1 $glucagon . . . . . . . . . 140 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID glucagon system 140 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_glucagon _Entity.Sf_category entity _Entity.Sf_framecode glucagon _Entity.Entry_ID 140 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name glucagon _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 ; HSDGTFTSELSRLRDSARLQ RLLQGLV ; _Entity.Polymer_seq_one_letter_code ; HSDGTFTSELSRLRDSARLQ RLLQGLV ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 301 . glucagon . . . . . 100.00 27 100.00 100.00 4.43e-08 . . . . 140 1 2 no GB AAA31121 . "preprosecretin precursor, partial [Sus scrofa]" . . . . . 100.00 131 100.00 100.00 1.24e-08 . . . . 140 1 3 no GB AAA72175 . "synthetic secretin (27-desamidosecretin) [synthetic construct]" . . . . . 100.00 28 100.00 100.00 3.83e-08 . . . . 140 1 4 no GB AAB36405 . "secretin precursor, N-prosecretin, secretin-(-9 to 27) amide {N-terminal} [swine, intestines, Peptide Partial, 56 aa]" . . . . . 100.00 56 100.00 100.00 2.07e-08 . . . . 140 1 5 no GB EFB20444 . "hypothetical protein PANDA_019728, partial [Ailuropoda melanoleuca]" . . . . . 100.00 100 100.00 100.00 2.04e-08 . . . . 140 1 6 no PIR SEBO . "secretin - bovine" . . . . . 100.00 27 100.00 100.00 4.43e-08 . . . . 140 1 7 no PRF 1009234A . secretin,pro . . . . . 62.96 28 100.00 100.00 1.98e-01 . . . . 140 1 8 no REF XP_002929540 . "PREDICTED: secretin, partial [Ailuropoda melanoleuca]" . . . . . 100.00 102 100.00 100.00 2.12e-08 . . . . 140 1 9 no REF XP_003122439 . "PREDICTED: secretin [Sus scrofa]" . . . . . 100.00 134 100.00 100.00 1.13e-08 . . . . 140 1 10 no REF XP_003461332 . "PREDICTED: secretin [Cavia porcellus]" . . . . . 100.00 139 100.00 100.00 2.85e-08 . . . . 140 1 11 no REF XP_004403877 . "PREDICTED: secretin [Odobenus rosmarus divergens]" . . . . . 100.00 130 100.00 100.00 1.94e-08 . . . . 140 1 12 no REF XP_005401964 . "PREDICTED: secretin [Chinchilla lanigera]" . . . . . 100.00 156 100.00 100.00 2.74e-08 . . . . 140 1 13 no SP P31299 . "RecName: Full=Secretin [Ovis aries]" . . . . . 100.00 27 100.00 100.00 4.43e-08 . . . . 140 1 14 no SP P63296 . "RecName: Full=Secretin" . . . . . 100.00 27 100.00 100.00 4.43e-08 . . . . 140 1 15 no SP P63297 . "RecName: Full=Secretin" . . . . . 100.00 27 100.00 100.00 4.43e-08 . . . . 140 1 16 no SP P63298 . "RecName: Full=Secretin; Flags: Precursor" . . . . . 100.00 131 100.00 100.00 1.24e-08 . . . . 140 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID glucagon common 140 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 . HIS . 140 1 2 . SER . 140 1 3 . ASP . 140 1 4 . GLY . 140 1 5 . THR . 140 1 6 . PHE . 140 1 7 . THR . 140 1 8 . SER . 140 1 9 . GLU . 140 1 10 . LEU . 140 1 11 . SER . 140 1 12 . ARG . 140 1 13 . LEU . 140 1 14 . ARG . 140 1 15 . ASP . 140 1 16 . SER . 140 1 17 . ALA . 140 1 18 . ARG . 140 1 19 . LEU . 140 1 20 . GLN . 140 1 21 . ARG . 140 1 22 . LEU . 140 1 23 . LEU . 140 1 24 . GLN . 140 1 25 . GLY . 140 1 26 . LEU . 140 1 27 . VAL . 140 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 . HIS 1 1 140 1 . SER 2 2 140 1 . ASP 3 3 140 1 . GLY 4 4 140 1 . THR 5 5 140 1 . PHE 6 6 140 1 . THR 7 7 140 1 . SER 8 8 140 1 . GLU 9 9 140 1 . LEU 10 10 140 1 . SER 11 11 140 1 . ARG 12 12 140 1 . LEU 13 13 140 1 . ARG 14 14 140 1 . ASP 15 15 140 1 . SER 16 16 140 1 . ALA 17 17 140 1 . ARG 18 18 140 1 . LEU 19 19 140 1 . GLN 20 20 140 1 . ARG 21 21 140 1 . LEU 22 22 140 1 . LEU 23 23 140 1 . GLN 24 24 140 1 . GLY 25 25 140 1 . LEU 26 26 140 1 . VAL 27 27 140 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 140 _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 $glucagon . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . . . . . . . . . . . . . . . . . . 140 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 140 _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 $glucagon . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 140 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 140 _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 140 _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 6.5 . na 140 1 temperature 293 . K 140 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 140 _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 140 _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' . . 140 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 140 _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 . . . . . . . . . . . . . . . . 140 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 140 _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 140 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 140 _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 . 140 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS HA H 1 4.12 . . 1 . . . . . . . . 140 1 2 . 1 1 1 1 HIS HD2 H 1 7.11 . . 1 . . . . . . . . 140 1 3 . 1 1 1 1 HIS HE1 H 1 8.06 . . 1 . . . . . . . . 140 1 4 . 1 1 2 2 SER H H 1 8.35 . . 1 . . . . . . . . 140 1 5 . 1 1 2 2 SER HA H 1 4.59 . . 1 . . . . . . . . 140 1 6 . 1 1 2 2 SER HB2 H 1 3.87 . . 2 . . . . . . . . 140 1 7 . 1 1 2 2 SER HB3 H 1 3.81 . . 2 . . . . . . . . 140 1 8 . 1 1 3 3 ASP H H 1 8.56 . . 1 . . . . . . . . 140 1 9 . 1 1 3 3 ASP HA H 1 4.62 . . 1 . . . . . . . . 140 1 10 . 1 1 3 3 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 140 1 11 . 1 1 3 3 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 140 1 12 . 1 1 4 4 GLY H H 1 8.47 . . 1 . . . . . . . . 140 1 13 . 1 1 4 4 GLY HA2 H 1 3.96 . . 1 . . . . . . . . 140 1 14 . 1 1 4 4 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 140 1 15 . 1 1 5 5 THR H H 1 8.12 . . 1 . . . . . . . . 140 1 16 . 1 1 5 5 THR HA H 1 4.2 . . 1 . . . . . . . . 140 1 17 . 1 1 5 5 THR HB H 1 4.23 . . 1 . . . . . . . . 140 1 18 . 1 1 5 5 THR HG21 H 1 1.1 . . 1 . . . . . . . . 140 1 19 . 1 1 5 5 THR HG22 H 1 1.1 . . 1 . . . . . . . . 140 1 20 . 1 1 5 5 THR HG23 H 1 1.1 . . 1 . . . . . . . . 140 1 21 . 1 1 6 6 PHE H H 1 8.29 . . 1 . . . . . . . . 140 1 22 . 1 1 6 6 PHE HA H 1 4.51 . . 1 . . . . . . . . 140 1 23 . 1 1 6 6 PHE HB2 H 1 3.14 . . 1 . . . . . . . . 140 1 24 . 1 1 6 6 PHE HB3 H 1 3.14 . . 1 . . . . . . . . 140 1 25 . 1 1 6 6 PHE HD1 H 1 7.19 . . 1 . . . . . . . . 140 1 26 . 1 1 6 6 PHE HD2 H 1 7.19 . . 1 . . . . . . . . 140 1 27 . 1 1 6 6 PHE HE1 H 1 7.28 . . 1 . . . . . . . . 140 1 28 . 1 1 6 6 PHE HE2 H 1 7.28 . . 1 . . . . . . . . 140 1 29 . 1 1 6 6 PHE HZ H 1 7.19 . . 1 . . . . . . . . 140 1 30 . 1 1 7 7 THR H H 1 7.89 . . 1 . . . . . . . . 140 1 31 . 1 1 7 7 THR HA H 1 3.96 . . 1 . . . . . . . . 140 1 32 . 1 1 7 7 THR HB H 1 4.21 . . 1 . . . . . . . . 140 1 33 . 1 1 7 7 THR HG21 H 1 1.19 . . 1 . . . . . . . . 140 1 34 . 1 1 7 7 THR HG22 H 1 1.19 . . 1 . . . . . . . . 140 1 35 . 1 1 7 7 THR HG23 H 1 1.19 . . 1 . . . . . . . . 140 1 36 . 1 1 8 8 SER H H 1 8.16 . . 1 . . . . . . . . 140 1 37 . 1 1 8 8 SER HA H 1 4.26 . . 1 . . . . . . . . 140 1 38 . 1 1 8 8 SER HB2 H 1 4.11 . . 2 . . . . . . . . 140 1 39 . 1 1 8 8 SER HB3 H 1 3.92 . . 2 . . . . . . . . 140 1 40 . 1 1 9 9 GLU H H 1 8.34 . . 1 . . . . . . . . 140 1 41 . 1 1 9 9 GLU HA H 1 4.13 . . 1 . . . . . . . . 140 1 42 . 1 1 9 9 GLU HB2 H 1 2.3 . . 2 . . . . . . . . 140 1 43 . 1 1 9 9 GLU HB3 H 1 2.02 . . 2 . . . . . . . . 140 1 44 . 1 1 9 9 GLU HG2 H 1 2.3 . . 1 . . . . . . . . 140 1 45 . 1 1 9 9 GLU HG3 H 1 2.3 . . 1 . . . . . . . . 140 1 46 . 1 1 10 10 LEU H H 1 8.07 . . 1 . . . . . . . . 140 1 47 . 1 1 10 10 LEU HA H 1 4.03 . . 1 . . . . . . . . 140 1 48 . 1 1 10 10 LEU HB2 H 1 1.52 . . 2 . . . . . . . . 140 1 49 . 1 1 10 10 LEU HB3 H 1 1.51 . . 2 . . . . . . . . 140 1 50 . 1 1 10 10 LEU HG H 1 1.51 . . 1 . . . . . . . . 140 1 51 . 1 1 10 10 LEU HD11 H 1 .77 . . 1 . . . . . . . . 140 1 52 . 1 1 10 10 LEU HD12 H 1 .77 . . 1 . . . . . . . . 140 1 53 . 1 1 10 10 LEU HD13 H 1 .77 . . 1 . . . . . . . . 140 1 54 . 1 1 10 10 LEU HD21 H 1 .77 . . 1 . . . . . . . . 140 1 55 . 1 1 10 10 LEU HD22 H 1 .77 . . 1 . . . . . . . . 140 1 56 . 1 1 10 10 LEU HD23 H 1 .77 . . 1 . . . . . . . . 140 1 57 . 1 1 11 11 SER H H 1 7.95 . . 1 . . . . . . . . 140 1 58 . 1 1 11 11 SER HA H 1 4.04 . . 1 . . . . . . . . 140 1 59 . 1 1 11 11 SER HB2 H 1 3.96 . . 1 . . . . . . . . 140 1 60 . 1 1 11 11 SER HB3 H 1 3.96 . . 1 . . . . . . . . 140 1 61 . 1 1 12 12 ARG H H 1 7.71 . . 1 . . . . . . . . 140 1 62 . 1 1 12 12 ARG HA H 1 4.14 . . 1 . . . . . . . . 140 1 63 . 1 1 12 12 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 140 1 64 . 1 1 12 12 ARG HB3 H 1 1.54 . . 2 . . . . . . . . 140 1 65 . 1 1 12 12 ARG HG2 H 1 1.75 . . 1 . . . . . . . . 140 1 66 . 1 1 12 12 ARG HG3 H 1 1.75 . . 1 . . . . . . . . 140 1 67 . 1 1 12 12 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 140 1 68 . 1 1 12 12 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 140 1 69 . 1 1 12 12 ARG HE H 1 7.35 . . 1 . . . . . . . . 140 1 70 . 1 1 13 13 LEU H H 1 8.08 . . 1 . . . . . . . . 140 1 71 . 1 1 13 13 LEU HA H 1 4.05 . . 1 . . . . . . . . 140 1 72 . 1 1 13 13 LEU HB2 H 1 1.79 . . 2 . . . . . . . . 140 1 73 . 1 1 13 13 LEU HB3 H 1 1.68 . . 2 . . . . . . . . 140 1 74 . 1 1 13 13 LEU HG H 1 1.68 . . 1 . . . . . . . . 140 1 75 . 1 1 13 13 LEU HD11 H 1 .82 . . 1 . . . . . . . . 140 1 76 . 1 1 13 13 LEU HD12 H 1 .82 . . 1 . . . . . . . . 140 1 77 . 1 1 13 13 LEU HD13 H 1 .82 . . 1 . . . . . . . . 140 1 78 . 1 1 13 13 LEU HD21 H 1 .82 . . 1 . . . . . . . . 140 1 79 . 1 1 13 13 LEU HD22 H 1 .82 . . 1 . . . . . . . . 140 1 80 . 1 1 13 13 LEU HD23 H 1 .82 . . 1 . . . . . . . . 140 1 81 . 1 1 14 14 ARG H H 1 8.27 . . 1 . . . . . . . . 140 1 82 . 1 1 14 14 ARG HA H 1 3.95 . . 1 . . . . . . . . 140 1 83 . 1 1 14 14 ARG HB2 H 1 1.99 . . 2 . . . . . . . . 140 1 84 . 1 1 14 14 ARG HB3 H 1 1.88 . . 2 . . . . . . . . 140 1 85 . 1 1 14 14 ARG HG2 H 1 1.48 . . 1 . . . . . . . . 140 1 86 . 1 1 14 14 ARG HG3 H 1 1.48 . . 1 . . . . . . . . 140 1 87 . 1 1 14 14 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 140 1 88 . 1 1 14 14 ARG HD3 H 1 3.14 . . 1 . . . . . . . . 140 1 89 . 1 1 15 15 ASP H H 1 8.35 . . 1 . . . . . . . . 140 1 90 . 1 1 15 15 ASP HA H 1 4.59 . . 1 . . . . . . . . 140 1 91 . 1 1 15 15 ASP HB2 H 1 2.8 . . 2 . . . . . . . . 140 1 92 . 1 1 15 15 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 140 1 93 . 1 1 16 16 SER H H 1 8.02 . . 1 . . . . . . . . 140 1 94 . 1 1 16 16 SER HA H 1 4.19 . . 1 . . . . . . . . 140 1 95 . 1 1 16 16 SER HB2 H 1 4.07 . . 2 . . . . . . . . 140 1 96 . 1 1 16 16 SER HB3 H 1 3.95 . . 2 . . . . . . . . 140 1 97 . 1 1 17 17 ALA H H 1 8.17 . . 1 . . . . . . . . 140 1 98 . 1 1 17 17 ALA HA H 1 4.12 . . 1 . . . . . . . . 140 1 99 . 1 1 17 17 ALA HB1 H 1 1.47 . . 1 . . . . . . . . 140 1 100 . 1 1 17 17 ALA HB2 H 1 1.47 . . 1 . . . . . . . . 140 1 101 . 1 1 17 17 ALA HB3 H 1 1.47 . . 1 . . . . . . . . 140 1 102 . 1 1 18 18 ARG H H 1 7.99 . . 1 . . . . . . . . 140 1 103 . 1 1 18 18 ARG HA H 1 3.94 . . 1 . . . . . . . . 140 1 104 . 1 1 18 18 ARG HB2 H 1 1.99 . . 2 . . . . . . . . 140 1 105 . 1 1 18 18 ARG HB3 H 1 1.88 . . 2 . . . . . . . . 140 1 106 . 1 1 18 18 ARG HG2 H 1 1.58 . . 1 . . . . . . . . 140 1 107 . 1 1 18 18 ARG HG3 H 1 1.58 . . 1 . . . . . . . . 140 1 108 . 1 1 18 18 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 140 1 109 . 1 1 18 18 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 140 1 110 . 1 1 19 19 LEU H H 1 8.09 . . 1 . . . . . . . . 140 1 111 . 1 1 19 19 LEU HA H 1 4.1 . . 1 . . . . . . . . 140 1 112 . 1 1 19 19 LEU HB2 H 1 1.78 . . 2 . . . . . . . . 140 1 113 . 1 1 19 19 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 140 1 114 . 1 1 19 19 LEU HG H 1 1.64 . . 1 . . . . . . . . 140 1 115 . 1 1 19 19 LEU HD11 H 1 .85 . . 1 . . . . . . . . 140 1 116 . 1 1 19 19 LEU HD12 H 1 .85 . . 1 . . . . . . . . 140 1 117 . 1 1 19 19 LEU HD13 H 1 .85 . . 1 . . . . . . . . 140 1 118 . 1 1 19 19 LEU HD21 H 1 .85 . . 1 . . . . . . . . 140 1 119 . 1 1 19 19 LEU HD22 H 1 .85 . . 1 . . . . . . . . 140 1 120 . 1 1 19 19 LEU HD23 H 1 .85 . . 1 . . . . . . . . 140 1 121 . 1 1 20 20 GLN H H 1 8.16 . . 1 . . . . . . . . 140 1 122 . 1 1 20 20 GLN HA H 1 3.86 . . 1 . . . . . . . . 140 1 123 . 1 1 20 20 GLN HB2 H 1 2.14 . . 2 . . . . . . . . 140 1 124 . 1 1 20 20 GLN HB3 H 1 2.12 . . 2 . . . . . . . . 140 1 125 . 1 1 20 20 GLN HG2 H 1 2.47 . . 2 . . . . . . . . 140 1 126 . 1 1 20 20 GLN HG3 H 1 2.29 . . 2 . . . . . . . . 140 1 127 . 1 1 20 20 GLN HE21 H 1 7.02 . . 2 . . . . . . . . 140 1 128 . 1 1 20 20 GLN HE22 H 1 6.45 . . 2 . . . . . . . . 140 1 129 . 1 1 21 21 ARG H H 1 7.77 . . 1 . . . . . . . . 140 1 130 . 1 1 21 21 ARG HA H 1 4.04 . . 1 . . . . . . . . 140 1 131 . 1 1 21 21 ARG HB2 H 1 1.94 . . 1 . . . . . . . . 140 1 132 . 1 1 21 21 ARG HB3 H 1 1.94 . . 1 . . . . . . . . 140 1 133 . 1 1 21 21 ARG HG2 H 1 1.77 . . 2 . . . . . . . . 140 1 134 . 1 1 21 21 ARG HG3 H 1 1.65 . . 2 . . . . . . . . 140 1 135 . 1 1 21 21 ARG HD2 H 1 3.17 . . 1 . . . . . . . . 140 1 136 . 1 1 21 21 ARG HD3 H 1 3.17 . . 1 . . . . . . . . 140 1 137 . 1 1 21 21 ARG HE H 1 7.19 . . 1 . . . . . . . . 140 1 138 . 1 1 22 22 LEU H H 1 8.13 . . 1 . . . . . . . . 140 1 139 . 1 1 22 22 LEU HA H 1 4.09 . . 1 . . . . . . . . 140 1 140 . 1 1 22 22 LEU HB2 H 1 1.78 . . 1 . . . . . . . . 140 1 141 . 1 1 22 22 LEU HB3 H 1 1.78 . . 1 . . . . . . . . 140 1 142 . 1 1 22 22 LEU HG H 1 1.78 . . 1 . . . . . . . . 140 1 143 . 1 1 22 22 LEU HD11 H 1 .82 . . 1 . . . . . . . . 140 1 144 . 1 1 22 22 LEU HD12 H 1 .82 . . 1 . . . . . . . . 140 1 145 . 1 1 22 22 LEU HD13 H 1 .82 . . 1 . . . . . . . . 140 1 146 . 1 1 22 22 LEU HD21 H 1 .82 . . 1 . . . . . . . . 140 1 147 . 1 1 22 22 LEU HD22 H 1 .82 . . 1 . . . . . . . . 140 1 148 . 1 1 22 22 LEU HD23 H 1 .82 . . 1 . . . . . . . . 140 1 149 . 1 1 23 23 LEU H H 1 8.5 . . 1 . . . . . . . . 140 1 150 . 1 1 23 23 LEU HA H 1 4.19 . . 1 . . . . . . . . 140 1 151 . 1 1 23 23 LEU HB2 H 1 1.8 . . 2 . . . . . . . . 140 1 152 . 1 1 23 23 LEU HB3 H 1 1.43 . . 2 . . . . . . . . 140 1 153 . 1 1 23 23 LEU HG H 1 1.43 . . 1 . . . . . . . . 140 1 154 . 1 1 23 23 LEU HD11 H 1 .77 . . 1 . . . . . . . . 140 1 155 . 1 1 23 23 LEU HD12 H 1 .77 . . 1 . . . . . . . . 140 1 156 . 1 1 23 23 LEU HD13 H 1 .77 . . 1 . . . . . . . . 140 1 157 . 1 1 23 23 LEU HD21 H 1 .77 . . 1 . . . . . . . . 140 1 158 . 1 1 23 23 LEU HD22 H 1 .77 . . 1 . . . . . . . . 140 1 159 . 1 1 23 23 LEU HD23 H 1 .77 . . 1 . . . . . . . . 140 1 160 . 1 1 24 24 GLN H H 1 8.12 . . 1 . . . . . . . . 140 1 161 . 1 1 24 24 GLN HA H 1 3.96 . . 1 . . . . . . . . 140 1 162 . 1 1 24 24 GLN HB2 H 1 2.18 . . 2 . . . . . . . . 140 1 163 . 1 1 24 24 GLN HB3 H 1 2.07 . . 2 . . . . . . . . 140 1 164 . 1 1 24 24 GLN HG2 H 1 2.54 . . 2 . . . . . . . . 140 1 165 . 1 1 24 24 GLN HG3 H 1 2.34 . . 2 . . . . . . . . 140 1 166 . 1 1 24 24 GLN HE21 H 1 7.18 . . 2 . . . . . . . . 140 1 167 . 1 1 24 24 GLN HE22 H 1 6.53 . . 2 . . . . . . . . 140 1 168 . 1 1 25 25 GLY H H 1 7.86 . . 1 . . . . . . . . 140 1 169 . 1 1 25 25 GLY HA2 H 1 3.95 . . 2 . . . . . . . . 140 1 170 . 1 1 25 25 GLY HA3 H 1 3.83 . . 2 . . . . . . . . 140 1 171 . 1 1 26 26 LEU H H 1 7.92 . . 1 . . . . . . . . 140 1 172 . 1 1 26 26 LEU HA H 1 4.29 . . 1 . . . . . . . . 140 1 173 . 1 1 26 26 LEU HB2 H 1 1.82 . . 2 . . . . . . . . 140 1 174 . 1 1 26 26 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 140 1 175 . 1 1 26 26 LEU HG H 1 1.73 . . 1 . . . . . . . . 140 1 176 . 1 1 26 26 LEU HD11 H 1 .82 . . 1 . . . . . . . . 140 1 177 . 1 1 26 26 LEU HD12 H 1 .82 . . 1 . . . . . . . . 140 1 178 . 1 1 26 26 LEU HD13 H 1 .82 . . 1 . . . . . . . . 140 1 179 . 1 1 26 26 LEU HD21 H 1 .82 . . 1 . . . . . . . . 140 1 180 . 1 1 26 26 LEU HD22 H 1 .82 . . 1 . . . . . . . . 140 1 181 . 1 1 26 26 LEU HD23 H 1 .82 . . 1 . . . . . . . . 140 1 stop_ save_