data_19796 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19796 _Entry.Title ; hinge region of human Col7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-13 _Entry.Accession_date 2014-02-13 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Barbara Richer . . . . 19796 2 Karsten Seeger . . . . 19796 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19796 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 174 19796 '15N chemical shifts' 61 19796 '1H chemical shifts' 63 19796 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 2 . . 2018-09-05 2014-02-13 update author 'update author sequence numbering and entry citation' 19796 1 . . 2014-05-06 2014-02-13 original author 'original release' 19796 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19796 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.matbio.2014.04.006 _Citation.PubMed_ID 24810542 _Citation.Full_citation . _Citation.Title ; The hinge region of type VII collagen is intrinsically disordered ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Matrix Biology' _Citation.Journal_name_full . _Citation.Journal_volume 36 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1569-1802 _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 77 _Citation.Page_last 83 _Citation.Year 2014 _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 Barbara Richer . . . . 19796 1 2 Karsten Seeger . . . . 19796 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19796 _Assembly.ID 1 _Assembly.Name 'hinge monomer' _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 . _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 'hinge monomer' 1 $hCol7_hinge A . yes 'molten globule' no no . . . 19796 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hCol7_hinge _Entity.Sf_category entity _Entity.Sf_framecode hCol7_hinge _Entity.Entry_ID 19796 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hCol7_hinge _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 ; GRAMGLPGERGLRGEPGSVP NVDRLLETAGIKASALREIV ETWDESSGSFLPVPERRRGP KGDSGEQGPPGKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 73 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'hinge region of type VII collagen' _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 . 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 -3 GLY . 19796 1 2 -2 ARG . 19796 1 3 -1 ALA . 19796 1 4 0 MET . 19796 1 5 1925 GLY . 19796 1 6 1926 LEU . 19796 1 7 1927 PRO . 19796 1 8 1928 GLY . 19796 1 9 1929 GLU . 19796 1 10 1930 ARG . 19796 1 11 1931 GLY . 19796 1 12 1932 LEU . 19796 1 13 1933 ARG . 19796 1 14 1934 GLY . 19796 1 15 1935 GLU . 19796 1 16 1936 PRO . 19796 1 17 1937 GLY . 19796 1 18 1938 SER . 19796 1 19 1939 VAL . 19796 1 20 1940 PRO . 19796 1 21 1941 ASN . 19796 1 22 1942 VAL . 19796 1 23 1943 ASP . 19796 1 24 1944 ARG . 19796 1 25 1945 LEU . 19796 1 26 1946 LEU . 19796 1 27 1947 GLU . 19796 1 28 1948 THR . 19796 1 29 1949 ALA . 19796 1 30 1950 GLY . 19796 1 31 1951 ILE . 19796 1 32 1952 LYS . 19796 1 33 1953 ALA . 19796 1 34 1954 SER . 19796 1 35 1955 ALA . 19796 1 36 1956 LEU . 19796 1 37 1957 ARG . 19796 1 38 1958 GLU . 19796 1 39 1959 ILE . 19796 1 40 1960 VAL . 19796 1 41 1961 GLU . 19796 1 42 1962 THR . 19796 1 43 1963 TRP . 19796 1 44 1964 ASP . 19796 1 45 1965 GLU . 19796 1 46 1966 SER . 19796 1 47 1967 SER . 19796 1 48 1968 GLY . 19796 1 49 1969 SER . 19796 1 50 1970 PHE . 19796 1 51 1971 LEU . 19796 1 52 1972 PRO . 19796 1 53 1973 VAL . 19796 1 54 1974 PRO . 19796 1 55 1975 GLU . 19796 1 56 1976 ARG . 19796 1 57 1977 ARG . 19796 1 58 1978 ARG . 19796 1 59 1979 GLY . 19796 1 60 1980 PRO . 19796 1 61 1981 LYS . 19796 1 62 1982 GLY . 19796 1 63 1983 ASP . 19796 1 64 1984 SER . 19796 1 65 1985 GLY . 19796 1 66 1986 GLU . 19796 1 67 1987 GLN . 19796 1 68 1988 GLY . 19796 1 69 1989 PRO . 19796 1 70 1990 PRO . 19796 1 71 1991 GLY . 19796 1 72 1992 LYS . 19796 1 73 1993 GLU . 19796 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 19796 1 . ARG 2 2 19796 1 . ALA 3 3 19796 1 . MET 4 4 19796 1 . GLY 5 5 19796 1 . LEU 6 6 19796 1 . PRO 7 7 19796 1 . GLY 8 8 19796 1 . GLU 9 9 19796 1 . ARG 10 10 19796 1 . GLY 11 11 19796 1 . LEU 12 12 19796 1 . ARG 13 13 19796 1 . GLY 14 14 19796 1 . GLU 15 15 19796 1 . PRO 16 16 19796 1 . GLY 17 17 19796 1 . SER 18 18 19796 1 . VAL 19 19 19796 1 . PRO 20 20 19796 1 . ASN 21 21 19796 1 . VAL 22 22 19796 1 . ASP 23 23 19796 1 . ARG 24 24 19796 1 . LEU 25 25 19796 1 . LEU 26 26 19796 1 . GLU 27 27 19796 1 . THR 28 28 19796 1 . ALA 29 29 19796 1 . GLY 30 30 19796 1 . ILE 31 31 19796 1 . LYS 32 32 19796 1 . ALA 33 33 19796 1 . SER 34 34 19796 1 . ALA 35 35 19796 1 . LEU 36 36 19796 1 . ARG 37 37 19796 1 . GLU 38 38 19796 1 . ILE 39 39 19796 1 . VAL 40 40 19796 1 . GLU 41 41 19796 1 . THR 42 42 19796 1 . TRP 43 43 19796 1 . ASP 44 44 19796 1 . GLU 45 45 19796 1 . SER 46 46 19796 1 . SER 47 47 19796 1 . GLY 48 48 19796 1 . SER 49 49 19796 1 . PHE 50 50 19796 1 . LEU 51 51 19796 1 . PRO 52 52 19796 1 . VAL 53 53 19796 1 . PRO 54 54 19796 1 . GLU 55 55 19796 1 . ARG 56 56 19796 1 . ARG 57 57 19796 1 . ARG 58 58 19796 1 . GLY 59 59 19796 1 . PRO 60 60 19796 1 . LYS 61 61 19796 1 . GLY 62 62 19796 1 . ASP 63 63 19796 1 . SER 64 64 19796 1 . GLY 65 65 19796 1 . GLU 66 66 19796 1 . GLN 67 67 19796 1 . GLY 68 68 19796 1 . PRO 69 69 19796 1 . PRO 70 70 19796 1 . GLY 71 71 19796 1 . LYS 72 72 19796 1 . GLU 73 73 19796 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 19796 _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 $hCol7_hinge . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19796 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 19796 _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 $hCol7_hinge . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pTWIN1 . . 'the N-terminal intein tag was used' 19796 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19796 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'hCol7 hinge' '[U-13C; U-15N]' . . 1 $hCol7_hinge . . 0.2 . . mM . . . . 19796 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19796 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19796 1 4 TSP 'natural abundance' . . . . . . 0.05 . . mM . . . . 19796 1 5 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19796 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19796 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 19796 1 pH 7.4 . pH 19796 1 pressure 1 . atm 19796 1 temperature 273 . K 19796 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19796 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19796 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19796 1 stop_ save_ save_CCPN _Software.Sf_category software _Software.Sf_framecode CCPN _Software.Entry_ID 19796 _Software.ID 2 _Software.Type . _Software.Name CCPN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19796 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19796 2 'data analysis' 19796 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19796 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19796 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19796 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 19796 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19796 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19796 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19796 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19796 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19796 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19796 _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 C 13 TSP-d4 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . 19796 1 H 1 TSP-d4 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . 19796 1 N 15 TSP-d4 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . 19796 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19796 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '2D 1H-15N HSQC' 1 $sample_1 . 19796 1 2 '3D HNCO' 1 $sample_1 . 19796 1 3 '3D HNCACB' 1 $sample_1 . 19796 1 4 '3D CBCA(CO)NH' 1 $sample_1 . 19796 1 5 '3D HN(CO)CA' 1 $sample_1 . 19796 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CCPN . . 19796 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 2 2 ARG C C 13 176.101 0.000 . 1 . . 224 . . -2 ARG C . 19796 1 2 . 1 1 2 2 ARG CA C 13 56.215 0.000 . 1 . . 164 . . -2 ARG CA . 19796 1 3 . 1 1 2 2 ARG CB C 13 30.987 0.000 . 1 . . 167 . . -2 ARG CB . 19796 1 4 . 1 1 3 3 ALA H H 1 8.700 0.002 . 1 . . 92 . . -1 ALA H . 19796 1 5 . 1 1 3 3 ALA C C 13 177.718 0.000 . 1 . . 335 . . -1 ALA C . 19796 1 6 . 1 1 3 3 ALA CA C 13 52.544 0.01 . 1 . . 163 . . -1 ALA CA . 19796 1 7 . 1 1 3 3 ALA CB C 13 18.975 0.005 . 1 . . 166 . . -1 ALA CB . 19796 1 8 . 1 1 3 3 ALA N N 15 126.543 0.038 . 1 . . 93 . . -1 ALA N . 19796 1 9 . 1 1 4 4 MET H H 1 8.637 0.001 . 1 . . 18 . . 0 MET H . 19796 1 10 . 1 1 4 4 MET C C 13 176.840 0.000 . 1 . . 256 . . 0 MET C . 19796 1 11 . 1 1 4 4 MET CA C 13 55.343 0.015 . 1 . . 165 . . 0 MET CA . 19796 1 12 . 1 1 4 4 MET CB C 13 32.964 0.068 . 1 . . 168 . . 0 MET CB . 19796 1 13 . 1 1 4 4 MET N N 15 120.610 0.011 . 1 . . 19 . . 0 MET N . 19796 1 14 . 1 1 5 5 GLY H H 1 8.564 0.002 . 1 . . 57 . . 1925 GLY H . 19796 1 15 . 1 1 5 5 GLY CA C 13 45.094 0.042 . 1 . . 207 . . 1925 GLY CA . 19796 1 16 . 1 1 5 5 GLY N N 15 110.197 0.033 . 1 . . 58 . . 1925 GLY N . 19796 1 17 . 1 1 6 6 LEU H H 1 8.349 0.0 . 1 . . 209 . . 1926 LEU H . 19796 1 18 . 1 1 6 6 LEU CA C 13 53.176 0.000 . 1 . . 210 . . 1926 LEU CA . 19796 1 19 . 1 1 6 6 LEU CB C 13 41.441 0.000 . 1 . . 211 . . 1926 LEU CB . 19796 1 20 . 1 1 6 6 LEU N N 15 122.999 0.024 . 1 . . 208 . . 1926 LEU N . 19796 1 21 . 1 1 9 9 GLU C C 13 176.934 0.000 . 1 . . 297 . . 1929 GLU C . 19796 1 22 . 1 1 9 9 GLU CA C 13 56.819 0.000 . 1 . . 299 . . 1929 GLU CA . 19796 1 23 . 1 1 9 9 GLU CB C 13 30.157 0.000 . 1 . . 298 . . 1929 GLU CB . 19796 1 24 . 1 1 10 10 ARG H H 1 8.590 0.001 . 1 . . 67 . . 1930 ARG H . 19796 1 25 . 1 1 10 10 ARG C C 13 176.991 0.000 . 1 . . 296 . . 1930 ARG C . 19796 1 26 . 1 1 10 10 ARG CA C 13 56.564 0.006 . 1 . . 295 . . 1930 ARG CA . 19796 1 27 . 1 1 10 10 ARG CB C 13 30.722 0.051 . 1 . . 294 . . 1930 ARG CB . 19796 1 28 . 1 1 10 10 ARG N N 15 121.928 0.047 . 1 . . 68 . . 1930 ARG N . 19796 1 29 . 1 1 11 11 GLY H H 1 8.549 0.001 . 1 . . 102 . . 1931 GLY H . 19796 1 30 . 1 1 11 11 GLY C C 13 174.253 0.000 . 1 . . 273 . . 1931 GLY C . 19796 1 31 . 1 1 11 11 GLY CA C 13 45.307 0.019 . 1 . . 271 . . 1931 GLY CA . 19796 1 32 . 1 1 11 11 GLY N N 15 109.623 0.021 . 1 . . 103 . . 1931 GLY N . 19796 1 33 . 1 1 12 12 LEU H H 1 8.289 0.002 . 1 . . 201 . . 1932 LEU H . 19796 1 34 . 1 1 12 12 LEU C C 13 177.761 0.000 . 1 . . 274 . . 1932 LEU C . 19796 1 35 . 1 1 12 12 LEU CA C 13 55.373 0.024 . 1 . . 272 . . 1932 LEU CA . 19796 1 36 . 1 1 12 12 LEU CB C 13 42.376 0.017 . 1 . . 270 . . 1932 LEU CB . 19796 1 37 . 1 1 12 12 LEU N N 15 121.813 0.04 . 1 . . 202 . . 1932 LEU N . 19796 1 38 . 1 1 13 13 ARG H H 1 8.571 0.001 . 1 . . 107 . . 1933 ARG H . 19796 1 39 . 1 1 13 13 ARG C C 13 176.791 0.000 . 1 . . 284 . . 1933 ARG C . 19796 1 40 . 1 1 13 13 ARG CA C 13 56.216 0.052 . 1 . . 275 . . 1933 ARG CA . 19796 1 41 . 1 1 13 13 ARG CB C 13 30.580 0.005 . 1 . . 276 . . 1933 ARG CB . 19796 1 42 . 1 1 13 13 ARG N N 15 121.612 0.044 . 1 . . 108 . . 1933 ARG N . 19796 1 43 . 1 1 14 14 GLY H H 1 8.466 0.004 . 1 . . 83 . . 1934 GLY H . 19796 1 44 . 1 1 14 14 GLY C C 13 173.809 0.000 . 1 . . 287 . . 1934 GLY C . 19796 1 45 . 1 1 14 14 GLY CA C 13 44.898 0.047 . 1 . . 283 . . 1934 GLY CA . 19796 1 46 . 1 1 14 14 GLY N N 15 110.030 0.082 . 1 . . 84 . . 1934 GLY N . 19796 1 47 . 1 1 15 15 GLU H H 1 8.491 0.001 . 1 . . 104 . . 1935 GLU H . 19796 1 48 . 1 1 15 15 GLU CA C 13 54.479 0.000 . 1 . . 286 . . 1935 GLU CA . 19796 1 49 . 1 1 15 15 GLU CB C 13 29.313 0.000 . 1 . . 285 . . 1935 GLU CB . 19796 1 50 . 1 1 15 15 GLU N N 15 121.819 0.034 . 1 . . 105 . . 1935 GLU N . 19796 1 51 . 1 1 17 17 GLY C C 13 174.213 0.000 . 1 . . 233 . . 1937 GLY C . 19796 1 52 . 1 1 17 17 GLY CA C 13 45.176 0.000 . 1 . . 171 . . 1937 GLY CA . 19796 1 53 . 1 1 18 18 SER H H 1 8.240 0.001 . 1 . . 79 . . 1938 SER H . 19796 1 54 . 1 1 18 18 SER CA C 13 58.404 0.002 . 1 . . 169 . . 1938 SER CA . 19796 1 55 . 1 1 18 18 SER CB C 13 64.099 0.018 . 1 . . 170 . . 1938 SER CB . 19796 1 56 . 1 1 18 18 SER N N 15 115.801 0.027 . 1 . . 80 . . 1938 SER N . 19796 1 57 . 1 1 19 19 VAL H H 1 8.364 0.001 . 1 . . 130 . . 1939 VAL H . 19796 1 58 . 1 1 19 19 VAL CA C 13 59.991 0.000 . 1 . . 172 . . 1939 VAL CA . 19796 1 59 . 1 1 19 19 VAL CB C 13 32.614 0.000 . 1 . . 173 . . 1939 VAL CB . 19796 1 60 . 1 1 19 19 VAL N N 15 123.170 0.017 . 1 . . 131 . . 1939 VAL N . 19796 1 61 . 1 1 20 20 PRO C C 13 176.592 0.000 . 1 . . 223 . . 1940 PRO C . 19796 1 62 . 1 1 20 20 PRO CA C 13 63.301 0.000 . 1 . . 187 . . 1940 PRO CA . 19796 1 63 . 1 1 20 20 PRO CB C 13 32.229 0.000 . 1 . . 189 . . 1940 PRO CB . 19796 1 64 . 1 1 21 21 ASN H H 1 8.714 0.002 . 1 . . 59 . . 1941 ASN H . 19796 1 65 . 1 1 21 21 ASN HD21 H 1 7.071 0.001 . 1 . . 42 . . 1941 ASN HD21 . 19796 1 66 . 1 1 21 21 ASN HD22 H 1 7.775 0.001 . 1 . . 3 . . 1941 ASN HD22 . 19796 1 67 . 1 1 21 21 ASN C C 13 175.645 0.000 . 1 . . 232 . . 1941 ASN C . 19796 1 68 . 1 1 21 21 ASN CA C 13 53.560 0.006 . 1 . . 186 . . 1941 ASN CA . 19796 1 69 . 1 1 21 21 ASN CB C 13 38.857 0.004 . 1 . . 188 . . 1941 ASN CB . 19796 1 70 . 1 1 21 21 ASN CG C 13 176.968 0.000 . 1 . . 315 . . 1941 ASN CG . 19796 1 71 . 1 1 21 21 ASN N N 15 119.799 0.047 . 1 . . 60 . . 1941 ASN N . 19796 1 72 . 1 1 21 21 ASN ND2 N 15 113.519 0.076 . 1 . . 4 . . 1941 ASN ND2 . 19796 1 73 . 1 1 22 22 VAL H H 1 8.296 0.002 . 1 . . 111 . . 1942 VAL H . 19796 1 74 . 1 1 22 22 VAL C C 13 175.947 0.000 . 1 . . 231 . . 1942 VAL C . 19796 1 75 . 1 1 22 22 VAL CA C 13 62.686 0.005 . 1 . . 190 . . 1942 VAL CA . 19796 1 76 . 1 1 22 22 VAL CB C 13 32.719 0.062 . 1 . . 192 . . 1942 VAL CB . 19796 1 77 . 1 1 22 22 VAL N N 15 120.781 0.033 . 1 . . 112 . . 1942 VAL N . 19796 1 78 . 1 1 23 23 ASP H H 1 8.473 0.002 . 1 . . 14 . . 1943 ASP H . 19796 1 79 . 1 1 23 23 ASP C C 13 176.737 0.000 . 1 . . 244 . . 1943 ASP C . 19796 1 80 . 1 1 23 23 ASP CA C 13 54.782 0.007 . 1 . . 197 . . 1943 ASP CA . 19796 1 81 . 1 1 23 23 ASP CB C 13 41.074 0.066 . 1 . . 196 . . 1943 ASP CB . 19796 1 82 . 1 1 23 23 ASP N N 15 123.710 0.036 . 1 . . 15 . . 1943 ASP N . 19796 1 83 . 1 1 24 24 ARG H H 1 8.362 0.002 . 1 . . 20 . . 1944 ARG H . 19796 1 84 . 1 1 24 24 ARG C C 13 176.753 0.000 . 1 . . 279 . . 1944 ARG C . 19796 1 85 . 1 1 24 24 ARG CA C 13 56.672 0.000 . 1 . . 246 . . 1944 ARG CA . 19796 1 86 . 1 1 24 24 ARG CB C 13 30.344 0.000 . 1 . . 245 . . 1944 ARG CB . 19796 1 87 . 1 1 24 24 ARG N N 15 121.983 0.042 . 1 . . 21 . . 1944 ARG N . 19796 1 88 . 1 1 25 25 LEU H H 1 8.347 0.001 . 1 . . 278 . . 1945 LEU H . 19796 1 89 . 1 1 25 25 LEU C C 13 177.942 0.000 . 1 . . 253 . . 1945 LEU C . 19796 1 90 . 1 1 25 25 LEU CA C 13 55.908 0.029 . 1 . . 252 . . 1945 LEU CA . 19796 1 91 . 1 1 25 25 LEU CB C 13 41.687 0.013 . 1 . . 251 . . 1945 LEU CB . 19796 1 92 . 1 1 25 25 LEU N N 15 122.378 0.047 . 1 . . 91 . . 1945 LEU N . 19796 1 93 . 1 1 26 26 LEU H H 1 8.194 0.002 . 1 . . 53 . . 1946 LEU H . 19796 1 94 . 1 1 26 26 LEU C C 13 177.908 0.000 . 1 . . 241 . . 1946 LEU C . 19796 1 95 . 1 1 26 26 LEU CA C 13 55.525 0.003 . 1 . . 250 . . 1946 LEU CA . 19796 1 96 . 1 1 26 26 LEU CB C 13 42.062 0.056 . 1 . . 242 . . 1946 LEU CB . 19796 1 97 . 1 1 26 26 LEU N N 15 122.039 0.047 . 1 . . 54 . . 1946 LEU N . 19796 1 98 . 1 1 27 27 GLU H H 1 8.386 0.002 . 1 . . 13 . . 1947 GLU H . 19796 1 99 . 1 1 27 27 GLU C C 13 177.169 0.000 . 1 . . 234 . . 1947 GLU C . 19796 1 100 . 1 1 27 27 GLU CA C 13 56.964 0.013 . 1 . . 119 . . 1947 GLU CA . 19796 1 101 . 1 1 27 27 GLU CB C 13 30.207 0.025 . 1 . . 120 . . 1947 GLU CB . 19796 1 102 . 1 1 27 27 GLU N N 15 121.676 0.055 . 1 . . 240 . . 1947 GLU N . 19796 1 103 . 1 1 28 28 THR H H 1 8.237 0.003 . 1 . . 47 . . 1948 THR H . 19796 1 104 . 1 1 28 28 THR C C 13 174.707 0.000 . 1 . . 227 . . 1948 THR C . 19796 1 105 . 1 1 28 28 THR CA C 13 62.427 0.031 . 1 . . 118 . . 1948 THR CA . 19796 1 106 . 1 1 28 28 THR CB C 13 69.803 0.016 . 1 . . 117 . . 1948 THR CB . 19796 1 107 . 1 1 28 28 THR N N 15 114.959 0.024 . 1 . . 48 . . 1948 THR N . 19796 1 108 . 1 1 29 29 ALA H H 1 8.410 0.002 . 1 . . 38 . . 1949 ALA H . 19796 1 109 . 1 1 29 29 ALA C C 13 178.472 0.000 . 1 . . 220 . . 1949 ALA C . 19796 1 110 . 1 1 29 29 ALA CA C 13 53.108 0.005 . 1 . . 115 . . 1949 ALA CA . 19796 1 111 . 1 1 29 29 ALA CB C 13 19.042 0.051 . 1 . . 113 . . 1949 ALA CB . 19796 1 112 . 1 1 29 29 ALA N N 15 126.306 0.055 . 1 . . 39 . . 1949 ALA N . 19796 1 113 . 1 1 30 30 GLY H H 1 8.441 0.003 . 1 . . 22 . . 1950 GLY H . 19796 1 114 . 1 1 30 30 GLY C C 13 174.331 0.000 . 1 . . 334 . . 1950 GLY C . 19796 1 115 . 1 1 30 30 GLY CA C 13 45.381 0.004 . 1 . . 114 . . 1950 GLY CA . 19796 1 116 . 1 1 30 30 GLY N N 15 108.107 0.039 . 1 . . 23 . . 1950 GLY N . 19796 1 117 . 1 1 31 31 ILE H H 1 8.067 0.001 . 1 . . 73 . . 1951 ILE H . 19796 1 118 . 1 1 31 31 ILE C C 13 176.699 0.000 . 1 . . 333 . . 1951 ILE C . 19796 1 119 . 1 1 31 31 ILE CA C 13 61.479 0.004 . 1 . . 133 . . 1951 ILE CA . 19796 1 120 . 1 1 31 31 ILE CB C 13 38.602 0.001 . 1 . . 132 . . 1951 ILE CB . 19796 1 121 . 1 1 31 31 ILE N N 15 121.055 0.03 . 1 . . 74 . . 1951 ILE N . 19796 1 122 . 1 1 32 32 LYS H H 1 8.530 0.003 . 1 . . 32 . . 1952 LYS H . 19796 1 123 . 1 1 32 32 LYS C C 13 176.682 0.000 . 1 . . 332 . . 1952 LYS C . 19796 1 124 . 1 1 32 32 LYS CA C 13 56.433 0.016 . 1 . . 135 . . 1952 LYS CA . 19796 1 125 . 1 1 32 32 LYS CB C 13 32.983 0.004 . 1 . . 134 . . 1952 LYS CB . 19796 1 126 . 1 1 32 32 LYS N N 15 125.995 0.018 . 1 . . 33 . . 1952 LYS N . 19796 1 127 . 1 1 33 33 ALA H H 1 8.510 0.002 . 1 . . 137 . . 1953 ALA H . 19796 1 128 . 1 1 33 33 ALA CA C 13 52.884 0.047 . 1 . . 139 . . 1953 ALA CA . 19796 1 129 . 1 1 33 33 ALA CB C 13 19.091 0.005 . 1 . . 138 . . 1953 ALA CB . 19796 1 130 . 1 1 33 33 ALA N N 15 125.754 0.023 . 1 . . 136 . . 1953 ALA N . 19796 1 131 . 1 1 34 34 SER H H 1 8.424 0.003 . 1 . . 89 . . 1954 SER H . 19796 1 132 . 1 1 34 34 SER C C 13 174.666 0.000 . 1 . . 237 . . 1954 SER C . 19796 1 133 . 1 1 34 34 SER CA C 13 58.738 0.048 . 1 . . 142 . . 1954 SER CA . 19796 1 134 . 1 1 34 34 SER CB C 13 63.733 0.022 . 1 . . 143 . . 1954 SER CB . 19796 1 135 . 1 1 34 34 SER N N 15 115.327 0.03 . 1 . . 90 . . 1954 SER N . 19796 1 136 . 1 1 35 35 ALA H H 1 8.379 0.004 . 1 . . 141 . . 1955 ALA H . 19796 1 137 . 1 1 35 35 ALA C C 13 177.903 0.000 . 1 . . 331 . . 1955 ALA C . 19796 1 138 . 1 1 35 35 ALA CA C 13 52.717 0.025 . 1 . . 144 . . 1955 ALA CA . 19796 1 139 . 1 1 35 35 ALA CB C 13 19.146 0.021 . 1 . . 145 . . 1955 ALA CB . 19796 1 140 . 1 1 35 35 ALA N N 15 126.034 0.048 . 1 . . 140 . . 1955 ALA N . 19796 1 141 . 1 1 36 36 LEU H H 1 8.202 0.001 . 1 . . 87 . . 1956 LEU H . 19796 1 142 . 1 1 36 36 LEU CA C 13 55.387 0.002 . 1 . . 146 . . 1956 LEU CA . 19796 1 143 . 1 1 36 36 LEU CB C 13 42.187 0.028 . 1 . . 147 . . 1956 LEU CB . 19796 1 144 . 1 1 36 36 LEU N N 15 121.081 0.025 . 1 . . 88 . . 1956 LEU N . 19796 1 145 . 1 1 37 37 ARG H H 1 8.311 0.0 . 1 . . 148 . . 1957 ARG H . 19796 1 146 . 1 1 37 37 ARG C C 13 176.111 0.000 . 1 . . 282 . . 1957 ARG C . 19796 1 147 . 1 1 37 37 ARG CA C 13 56.151 0.032 . 1 . . 281 . . 1957 ARG CA . 19796 1 148 . 1 1 37 37 ARG CB C 13 30.837 0.036 . 1 . . 280 . . 1957 ARG CB . 19796 1 149 . 1 1 37 37 ARG N N 15 121.850 0.037 . 1 . . 149 . . 1957 ARG N . 19796 1 150 . 1 1 38 38 GLU H H 1 8.502 0.002 . 1 . . 9 . . 1958 GLU H . 19796 1 151 . 1 1 38 38 GLU CA C 13 56.613 0.022 . 1 . . 212 . . 1958 GLU CA . 19796 1 152 . 1 1 38 38 GLU CB C 13 30.296 0.055 . 1 . . 213 . . 1958 GLU CB . 19796 1 153 . 1 1 38 38 GLU N N 15 122.210 0.057 . 1 . . 10 . . 1958 GLU N . 19796 1 154 . 1 1 39 39 ILE H H 1 8.354 0.002 . 1 . . 61 . . 1959 ILE H . 19796 1 155 . 1 1 39 39 ILE C C 13 176.179 0.000 . 1 . . 228 . . 1959 ILE C . 19796 1 156 . 1 1 39 39 ILE CA C 13 61.155 0.056 . 1 . . 128 . . 1959 ILE CA . 19796 1 157 . 1 1 39 39 ILE CB C 13 38.599 0.019 . 1 . . 129 . . 1959 ILE CB . 19796 1 158 . 1 1 39 39 ILE N N 15 122.945 0.024 . 1 . . 62 . . 1959 ILE N . 19796 1 159 . 1 1 40 40 VAL H H 1 8.432 0.001 . 1 . . 81 . . 1960 VAL H . 19796 1 160 . 1 1 40 40 VAL C C 13 175.921 0.000 . 1 . . 226 . . 1960 VAL C . 19796 1 161 . 1 1 40 40 VAL CA C 13 62.206 0.01 . 1 . . 126 . . 1960 VAL CA . 19796 1 162 . 1 1 40 40 VAL CB C 13 32.849 0.017 . 1 . . 127 . . 1960 VAL CB . 19796 1 163 . 1 1 40 40 VAL N N 15 125.022 0.033 . 1 . . 82 . . 1960 VAL N . 19796 1 164 . 1 1 41 41 GLU H H 1 8.575 0.003 . 1 . . 109 . . 1961 GLU H . 19796 1 165 . 1 1 41 41 GLU C C 13 176.082 0.000 . 1 . . 221 . . 1961 GLU C . 19796 1 166 . 1 1 41 41 GLU CA C 13 56.206 0.011 . 1 . . 124 . . 1961 GLU CA . 19796 1 167 . 1 1 41 41 GLU CB C 13 31.136 0.076 . 1 . . 125 . . 1961 GLU CB . 19796 1 168 . 1 1 41 41 GLU N N 15 124.769 0.036 . 1 . . 110 . . 1961 GLU N . 19796 1 169 . 1 1 42 42 THR H H 1 8.607 0.002 . 1 . . 7 . . 1962 THR H . 19796 1 170 . 1 1 42 42 THR C C 13 173.813 0.000 . 1 . . 229 . . 1962 THR C . 19796 1 171 . 1 1 42 42 THR CA C 13 61.326 0.026 . 1 . . 121 . . 1962 THR CA . 19796 1 172 . 1 1 42 42 THR CB C 13 70.579 0.036 . 1 . . 116 . . 1962 THR CB . 19796 1 173 . 1 1 42 42 THR N N 15 115.434 0.044 . 1 . . 8 . . 1962 THR N . 19796 1 174 . 1 1 43 43 TRP H H 1 8.734 0.002 . 1 . . 55 . . 1963 TRP H . 19796 1 175 . 1 1 43 43 TRP HE1 H 1 10.242 0.000 . 1 . . 1 . . 1963 TRP HE1 . 19796 1 176 . 1 1 43 43 TRP C C 13 174.960 0.000 . 1 . . 225 . . 1963 TRP C . 19796 1 177 . 1 1 43 43 TRP CA C 13 57.514 0.009 . 1 . . 122 . . 1963 TRP CA . 19796 1 178 . 1 1 43 43 TRP CB C 13 29.844 0.01 . 1 . . 123 . . 1963 TRP CB . 19796 1 179 . 1 1 43 43 TRP N N 15 125.351 0.033 . 1 . . 56 . . 1963 TRP N . 19796 1 180 . 1 1 43 43 TRP NE1 N 15 129.267 0.000 . 1 . . 2 . . 1963 TRP NE1 . 19796 1 181 . 1 1 44 44 ASP H H 1 8.208 0.002 . 1 . . 85 . . 1964 ASP H . 19796 1 182 . 1 1 44 44 ASP C C 13 175.243 0.000 . 1 . . 236 . . 1964 ASP C . 19796 1 183 . 1 1 44 44 ASP CA C 13 53.063 0.01 . 1 . . 150 . . 1964 ASP CA . 19796 1 184 . 1 1 44 44 ASP CB C 13 42.063 0.019 . 1 . . 151 . . 1964 ASP CB . 19796 1 185 . 1 1 44 44 ASP N N 15 126.354 0.068 . 1 . . 86 . . 1964 ASP N . 19796 1 186 . 1 1 45 45 GLU H H 1 8.662 0.002 . 1 . . 96 . . 1965 GLU H . 19796 1 187 . 1 1 45 45 GLU CA C 13 58.173 0.045 . 1 . . 152 . . 1965 GLU CA . 19796 1 188 . 1 1 45 45 GLU CB C 13 29.730 0.025 . 1 . . 153 . . 1965 GLU CB . 19796 1 189 . 1 1 45 45 GLU N N 15 124.845 0.03 . 1 . . 97 . . 1965 GLU N . 19796 1 190 . 1 1 46 46 SER H H 1 8.437 0.003 . 1 . . 26 . . 1966 SER H . 19796 1 191 . 1 1 46 46 SER C C 13 175.412 0.000 . 1 . . 218 . . 1966 SER C . 19796 1 192 . 1 1 46 46 SER CA C 13 60.508 0.002 . 1 . . 154 . . 1966 SER CA . 19796 1 193 . 1 1 46 46 SER CB C 13 63.286 0.002 . 1 . . 155 . . 1966 SER CB . 19796 1 194 . 1 1 46 46 SER N N 15 115.096 0.073 . 1 . . 27 . . 1966 SER N . 19796 1 195 . 1 1 47 47 SER H H 1 7.888 0.001 . 1 . . 28 . . 1967 SER H . 19796 1 196 . 1 1 47 47 SER C C 13 175.535 0.000 . 1 . . 219 . . 1967 SER C . 19796 1 197 . 1 1 47 47 SER CA C 13 58.842 0.005 . 1 . . 161 . . 1967 SER CA . 19796 1 198 . 1 1 47 47 SER CB C 13 64.306 0.005 . 1 . . 162 . . 1967 SER CB . 19796 1 199 . 1 1 47 47 SER N N 15 115.423 0.02 . 1 . . 29 . . 1967 SER N . 19796 1 200 . 1 1 48 48 GLY H H 1 8.112 0.002 . 1 . . 94 . . 1968 GLY H . 19796 1 201 . 1 1 48 48 GLY C C 13 173.989 0.000 . 1 . . 217 . . 1968 GLY C . 19796 1 202 . 1 1 48 48 GLY CA C 13 46.512 0.023 . 1 . . 156 . . 1968 GLY CA . 19796 1 203 . 1 1 48 48 GLY N N 15 112.813 0.036 . 1 . . 95 . . 1968 GLY N . 19796 1 204 . 1 1 49 49 SER H H 1 7.500 0.002 . 1 . . 5 . . 1969 SER H . 19796 1 205 . 1 1 49 49 SER C C 13 172.805 0.000 . 1 . . 230 . . 1969 SER C . 19796 1 206 . 1 1 49 49 SER CA C 13 57.694 0.029 . 1 . . 157 . . 1969 SER CA . 19796 1 207 . 1 1 49 49 SER CB C 13 65.160 0.001 . 1 . . 158 . . 1969 SER CB . 19796 1 208 . 1 1 49 49 SER N N 15 113.728 0.084 . 1 . . 6 . . 1969 SER N . 19796 1 209 . 1 1 50 50 PHE H H 1 8.496 0.003 . 1 . . 30 . . 1970 PHE H . 19796 1 210 . 1 1 50 50 PHE C C 13 175.749 0.000 . 1 . . 277 . . 1970 PHE C . 19796 1 211 . 1 1 50 50 PHE CA C 13 58.153 0.017 . 1 . . 159 . . 1970 PHE CA . 19796 1 212 . 1 1 50 50 PHE CB C 13 39.950 0.026 . 1 . . 160 . . 1970 PHE CB . 19796 1 213 . 1 1 50 50 PHE N N 15 120.478 0.041 . 1 . . 31 . . 1970 PHE N . 19796 1 214 . 1 1 51 51 LEU H H 1 8.519 0.002 . 1 . . 69 . . 1971 LEU H . 19796 1 215 . 1 1 51 51 LEU CA C 13 52.441 0.000 . 1 . . 205 . . 1971 LEU CA . 19796 1 216 . 1 1 51 51 LEU CB C 13 42.555 0.000 . 1 . . 206 . . 1971 LEU CB . 19796 1 217 . 1 1 51 51 LEU N N 15 125.271 0.075 . 1 . . 70 . . 1971 LEU N . 19796 1 218 . 1 1 52 52 PRO C C 13 176.855 0.000 . 1 . . 239 . . 1972 PRO C . 19796 1 219 . 1 1 52 52 PRO CA C 13 62.685 0.000 . 1 . . 191 . . 1972 PRO CA . 19796 1 220 . 1 1 52 52 PRO CB C 13 31.968 0.000 . 1 . . 214 . . 1972 PRO CB . 19796 1 221 . 1 1 53 53 VAL H H 1 8.393 0.001 . 1 . . 193 . . 1973 VAL H . 19796 1 222 . 1 1 53 53 VAL CA C 13 60.465 0.000 . 1 . . 195 . . 1973 VAL CA . 19796 1 223 . 1 1 53 53 VAL CB C 13 32.357 0.000 . 1 . . 215 . . 1973 VAL CB . 19796 1 224 . 1 1 53 53 VAL N N 15 122.574 0.011 . 1 . . 194 . . 1973 VAL N . 19796 1 225 . 1 1 54 54 PRO C C 13 177.008 0.000 . 1 . . 265 . . 1974 PRO C . 19796 1 226 . 1 1 54 54 PRO CA C 13 63.466 0.000 . 1 . . 263 . . 1974 PRO CA . 19796 1 227 . 1 1 54 54 PRO CB C 13 32.052 0.000 . 1 . . 258 . . 1974 PRO CB . 19796 1 228 . 1 1 55 55 GLU H H 1 8.636 0.003 . 1 . . 34 . . 1975 GLU H . 19796 1 229 . 1 1 55 55 GLU C C 13 176.662 0.000 . 1 . . 304 . . 1975 GLU C . 19796 1 230 . 1 1 55 55 GLU CA C 13 56.885 0.008 . 1 . . 262 . . 1975 GLU CA . 19796 1 231 . 1 1 55 55 GLU CB C 13 30.149 0.03 . 1 . . 257 . . 1975 GLU CB . 19796 1 232 . 1 1 55 55 GLU N N 15 121.293 0.055 . 1 . . 35 . . 1975 GLU N . 19796 1 233 . 1 1 56 56 ARG H H 1 8.518 0.001 . 1 . . 300 . . 1976 ARG H . 19796 1 234 . 1 1 56 56 ARG C C 13 176.264 0.000 . 1 . . 312 . . 1976 ARG C . 19796 1 235 . 1 1 56 56 ARG CA C 13 56.207 0.004 . 1 . . 302 . . 1976 ARG CA . 19796 1 236 . 1 1 56 56 ARG CB C 13 30.533 0.0 . 1 . . 303 . . 1976 ARG CB . 19796 1 237 . 1 1 56 56 ARG N N 15 122.877 0.006 . 1 . . 301 . . 1976 ARG N . 19796 1 238 . 1 1 57 57 ARG H H 1 8.573 0.001 . 1 . . 51 . . 1977 ARG H . 19796 1 239 . 1 1 57 57 ARG C C 13 176.293 0.000 . 1 . . 238 . . 1977 ARG C . 19796 1 240 . 1 1 57 57 ARG CA C 13 56.222 0.039 . 1 . . 311 . . 1977 ARG CA . 19796 1 241 . 1 1 57 57 ARG CB C 13 30.654 0.023 . 1 . . 309 . . 1977 ARG CB . 19796 1 242 . 1 1 57 57 ARG N N 15 123.071 0.075 . 1 . . 52 . . 1977 ARG N . 19796 1 243 . 1 1 58 58 ARG H H 1 8.625 0.003 . 1 . . 43 . . 1978 ARG H . 19796 1 244 . 1 1 58 58 ARG C C 13 176.533 0.000 . 1 . . 307 . . 1978 ARG C . 19796 1 245 . 1 1 58 58 ARG CA C 13 56.144 0.000 . 1 . . 310 . . 1978 ARG CA . 19796 1 246 . 1 1 58 58 ARG CB C 13 30.996 0.017 . 1 . . 308 . . 1978 ARG CB . 19796 1 247 . 1 1 58 58 ARG N N 15 123.309 0.016 . 1 . . 44 . . 1978 ARG N . 19796 1 248 . 1 1 59 59 GLY H H 1 8.481 0.005 . 1 . . 305 . . 1979 GLY H . 19796 1 249 . 1 1 59 59 GLY N N 15 110.422 0.073 . 1 . . 306 . . 1979 GLY N . 19796 1 250 . 1 1 60 60 PRO C C 13 177.448 0.000 . 1 . . 266 . . 1980 PRO C . 19796 1 251 . 1 1 60 60 PRO CA C 13 63.335 0.000 . 1 . . 264 . . 1980 PRO CA . 19796 1 252 . 1 1 60 60 PRO CB C 13 32.099 0.0 . 1 . . 260 . . 1980 PRO CB . 19796 1 253 . 1 1 61 61 LYS H H 1 8.690 0.001 . 1 . . 24 . . 1981 LYS H . 19796 1 254 . 1 1 61 61 LYS C C 13 177.359 0.000 . 1 . . 269 . . 1981 LYS C . 19796 1 255 . 1 1 61 61 LYS CA C 13 56.669 0.027 . 1 . . 261 . . 1981 LYS CA . 19796 1 256 . 1 1 61 61 LYS CB C 13 32.847 0.01 . 1 . . 259 . . 1981 LYS CB . 19796 1 257 . 1 1 61 61 LYS N N 15 121.362 0.032 . 1 . . 25 . . 1981 LYS N . 19796 1 258 . 1 1 62 62 GLY H H 1 8.504 0.004 . 1 . . 267 . . 1982 GLY H . 19796 1 259 . 1 1 62 62 GLY CA C 13 45.309 0.034 . 1 . . 179 . . 1982 GLY CA . 19796 1 260 . 1 1 62 62 GLY N N 15 110.208 0.031 . 1 . . 268 . . 1982 GLY N . 19796 1 261 . 1 1 63 63 ASP H H 1 8.414 0.003 . 1 . . 100 . . 1983 ASP H . 19796 1 262 . 1 1 63 63 ASP C C 13 176.724 0.000 . 1 . . 222 . . 1983 ASP C . 19796 1 263 . 1 1 63 63 ASP CA C 13 54.310 0.011 . 1 . . 177 . . 1983 ASP CA . 19796 1 264 . 1 1 63 63 ASP CB C 13 41.412 0.002 . 1 . . 178 . . 1983 ASP CB . 19796 1 265 . 1 1 63 63 ASP N N 15 120.775 0.009 . 1 . . 101 . . 1983 ASP N . 19796 1 266 . 1 1 64 64 SER H H 1 8.558 0.003 . 1 . . 49 . . 1984 SER H . 19796 1 267 . 1 1 64 64 SER C C 13 175.329 0.000 . 1 . . 235 . . 1984 SER C . 19796 1 268 . 1 1 64 64 SER CA C 13 58.929 0.019 . 1 . . 175 . . 1984 SER CA . 19796 1 269 . 1 1 64 64 SER CB C 13 63.802 0.004 . 1 . . 176 . . 1984 SER CB . 19796 1 270 . 1 1 64 64 SER N N 15 116.658 0.025 . 1 . . 50 . . 1984 SER N . 19796 1 271 . 1 1 65 65 GLY H H 1 8.596 0.002 . 1 . . 63 . . 1985 GLY H . 19796 1 272 . 1 1 65 65 GLY CA C 13 45.377 0.000 . 1 . . 174 . . 1985 GLY CA . 19796 1 273 . 1 1 65 65 GLY N N 15 110.902 0.029 . 1 . . 64 . . 1985 GLY N . 19796 1 274 . 1 1 66 66 GLU C C 13 176.714 0.000 . 1 . . 292 . . 1986 GLU C . 19796 1 275 . 1 1 66 66 GLU CA C 13 56.621 0.015 . 1 . . 291 . . 1986 GLU CA . 19796 1 276 . 1 1 66 66 GLU CB C 13 30.234 0.000 . 1 . . 249 . . 1986 GLU CB . 19796 1 277 . 1 1 67 67 GLN H H 1 8.668 0.001 . 1 . . 77 . . 1987 GLN H . 19796 1 278 . 1 1 67 67 GLN HE21 H 1 7.650 0.001 . 1 . . 75 . . 1987 GLN HE21 . 19796 1 279 . 1 1 67 67 GLN HE22 H 1 6.967 0.001 . 1 . . 106 . . 1987 GLN HE22 . 19796 1 280 . 1 1 67 67 GLN C C 13 176.266 0.000 . 1 . . 293 . . 1987 GLN C . 19796 1 281 . 1 1 67 67 GLN CA C 13 55.957 0.071 . 1 . . 290 . . 1987 GLN CA . 19796 1 282 . 1 1 67 67 GLN CB C 13 29.614 0.003 . 1 . . 289 . . 1987 GLN CB . 19796 1 283 . 1 1 67 67 GLN CD C 13 180.658 0.029 . 1 . . 316 . . 1987 GLN CD . 19796 1 284 . 1 1 67 67 GLN N N 15 121.740 0.033 . 1 . . 78 . . 1987 GLN N . 19796 1 285 . 1 1 67 67 GLN NE2 N 15 113.264 0.097 . 1 . . 76 . . 1987 GLN NE2 . 19796 1 286 . 1 1 68 68 GLY H H 1 8.463 0.003 . 1 . . 65 . . 1988 GLY H . 19796 1 287 . 1 1 68 68 GLY CA C 13 44.481 0.000 . 1 . . 288 . . 1988 GLY CA . 19796 1 288 . 1 1 68 68 GLY N N 15 110.621 0.073 . 1 . . 66 . . 1988 GLY N . 19796 1 289 . 1 1 71 71 GLY CA C 13 45.194 0.000 . 1 . . 200 . . 1991 GLY CA . 19796 1 290 . 1 1 72 72 LYS H H 1 8.302 0.004 . 1 . . 16 . . 1992 LYS H . 19796 1 291 . 1 1 72 72 LYS C C 13 175.822 0.000 . 1 . . 330 . . 1992 LYS C . 19796 1 292 . 1 1 72 72 LYS CA C 13 56.197 0.006 . 1 . . 199 . . 1992 LYS CA . 19796 1 293 . 1 1 72 72 LYS CB C 13 33.258 0.033 . 1 . . 203 . . 1992 LYS CB . 19796 1 294 . 1 1 72 72 LYS N N 15 121.717 0.09 . 1 . . 17 . . 1992 LYS N . 19796 1 295 . 1 1 73 73 GLU H H 1 8.284 0.001 . 1 . . 11 . . 1993 GLU H . 19796 1 296 . 1 1 73 73 GLU CA C 13 58.334 0.000 . 1 . . 198 . . 1993 GLU CA . 19796 1 297 . 1 1 73 73 GLU CB C 13 30.947 0.000 . 1 . . 204 . . 1993 GLU CB . 19796 1 298 . 1 1 73 73 GLU N N 15 127.929 0.029 . 1 . . 12 . . 1993 GLU N . 19796 1 stop_ save_