data_1642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1642 _Entry.Title ; Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Horst Kessler . . . 1642 2 Peter Schmieder . . . 1642 3 W. Bermel . . . 1642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 255 1642 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 5 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1642 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1642 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 1642 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1642 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1642 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1642 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Kessler, Horst, Schmieder, Peter, Bermel, W., "Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat," Biopolymers 30, 465-475 (1990). ; _Citation.Title 'Complete Assignment of the Noncarbonylic Carbon-13 Resonances of Tendamistat' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 465 _Citation.Page_last 475 _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 Horst Kessler . . . 1642 1 2 Peter Schmieder . . . 1642 1 3 W. Bermel . . . 1642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_tendamistat _Assembly.Sf_category assembly _Assembly.Sf_framecode system_tendamistat _Assembly.Entry_ID 1642 _Assembly.ID 1 _Assembly.Name tendamistat _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 tendamistat 1 $tendamistat . . . . . . . . . 1642 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID tendamistat system 1642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tendamistat _Entity.Sf_category entity _Entity.Sf_framecode tendamistat _Entity.Entry_ID 1642 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name tendamistat _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 ; DTTVSEPAPSCVTLYQSWRY SQADNGCAETVTVKVVYEDD TEGLCYAVAPGQITTVGDGY IGSHGHARYLARCL ; _Entity.Polymer_seq_one_letter_code ; DTTVSEPAPSCVTLYQSWRY SQADNGCAETVTVKVVYEDD TEGLCYAVAPGQITTVGDGY IGSHGHARYLARCL ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1BVN . "Pig Pancreatic Alpha-Amylase In Complex With The Proteinaceous Inhibitor Tendamistat" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 2 no PDB 1HOE . "Crystal Structure Determination, Refinement And The Molecular Model Of The Alpha-Amylase Inhibitor Hoe-467a" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 3 no PDB 1OK0 . "Crystal Structure Of Tendamistat" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 4 no PDB 2AIT . "Determination Of The Complete Three-Dimensional Structure Of The Alpha-Amylase Inhibitor Tendamistat In Aqueous Solution By Nuc" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 5 no PDB 3AIT . "Restrained Energy Refinement With Two Different Algorithms And Force Fields Of The Structure Of The Alpha-Amylase Inhibitor Ten" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 6 no PDB 4AIT . "Restrained Energy Refinement With Two Different Algorithms And Force Fields Of The Structure Of The Alpha-Amylase Inhibitor Ten" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 7 no GB AAA26686 . "alpha-amylase inhibitor (tendamistat) [Streptomyces tendae]" . . . . . 100.00 104 98.65 100.00 4.98e-46 . . . . 1642 1 8 no PRF 0706243A . "inhibitor Hoe476A,alpha amylase [Streptomyces tendae]" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 9 no PRF 0706243A:PDB=1HOE,2AIT,3AIT,4AIT . "inhibitor Hoe476A,alpha amylase [Streptomyces tendae]" . . . . . 100.00 74 100.00 100.00 1.11e-45 . . . . 1642 1 10 no SP P01092 . "RecName: Full=Alpha-amylase inhibitor HOE-467A; AltName: Full=Tendamistat; Flags: Precursor" . . . . . 100.00 104 98.65 100.00 4.98e-46 . . . . 1642 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID tendamistat common 1642 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 . ASP . 1642 1 2 . THR . 1642 1 3 . THR . 1642 1 4 . VAL . 1642 1 5 . SER . 1642 1 6 . GLU . 1642 1 7 . PRO . 1642 1 8 . ALA . 1642 1 9 . PRO . 1642 1 10 . SER . 1642 1 11 . CYS . 1642 1 12 . VAL . 1642 1 13 . THR . 1642 1 14 . LEU . 1642 1 15 . TYR . 1642 1 16 . GLN . 1642 1 17 . SER . 1642 1 18 . TRP . 1642 1 19 . ARG . 1642 1 20 . TYR . 1642 1 21 . SER . 1642 1 22 . GLN . 1642 1 23 . ALA . 1642 1 24 . ASP . 1642 1 25 . ASN . 1642 1 26 . GLY . 1642 1 27 . CYS . 1642 1 28 . ALA . 1642 1 29 . GLU . 1642 1 30 . THR . 1642 1 31 . VAL . 1642 1 32 . THR . 1642 1 33 . VAL . 1642 1 34 . LYS . 1642 1 35 . VAL . 1642 1 36 . VAL . 1642 1 37 . TYR . 1642 1 38 . GLU . 1642 1 39 . ASP . 1642 1 40 . ASP . 1642 1 41 . THR . 1642 1 42 . GLU . 1642 1 43 . GLY . 1642 1 44 . LEU . 1642 1 45 . CYS . 1642 1 46 . TYR . 1642 1 47 . ALA . 1642 1 48 . VAL . 1642 1 49 . ALA . 1642 1 50 . PRO . 1642 1 51 . GLY . 1642 1 52 . GLN . 1642 1 53 . ILE . 1642 1 54 . THR . 1642 1 55 . THR . 1642 1 56 . VAL . 1642 1 57 . GLY . 1642 1 58 . ASP . 1642 1 59 . GLY . 1642 1 60 . TYR . 1642 1 61 . ILE . 1642 1 62 . GLY . 1642 1 63 . SER . 1642 1 64 . HIS . 1642 1 65 . GLY . 1642 1 66 . HIS . 1642 1 67 . ALA . 1642 1 68 . ARG . 1642 1 69 . TYR . 1642 1 70 . LEU . 1642 1 71 . ALA . 1642 1 72 . ARG . 1642 1 73 . CYS . 1642 1 74 . LEU . 1642 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 . ASP 1 1 1642 1 . THR 2 2 1642 1 . THR 3 3 1642 1 . VAL 4 4 1642 1 . SER 5 5 1642 1 . GLU 6 6 1642 1 . PRO 7 7 1642 1 . ALA 8 8 1642 1 . PRO 9 9 1642 1 . SER 10 10 1642 1 . CYS 11 11 1642 1 . VAL 12 12 1642 1 . THR 13 13 1642 1 . LEU 14 14 1642 1 . TYR 15 15 1642 1 . GLN 16 16 1642 1 . SER 17 17 1642 1 . TRP 18 18 1642 1 . ARG 19 19 1642 1 . TYR 20 20 1642 1 . SER 21 21 1642 1 . GLN 22 22 1642 1 . ALA 23 23 1642 1 . ASP 24 24 1642 1 . ASN 25 25 1642 1 . GLY 26 26 1642 1 . CYS 27 27 1642 1 . ALA 28 28 1642 1 . GLU 29 29 1642 1 . THR 30 30 1642 1 . VAL 31 31 1642 1 . THR 32 32 1642 1 . VAL 33 33 1642 1 . LYS 34 34 1642 1 . VAL 35 35 1642 1 . VAL 36 36 1642 1 . TYR 37 37 1642 1 . GLU 38 38 1642 1 . ASP 39 39 1642 1 . ASP 40 40 1642 1 . THR 41 41 1642 1 . GLU 42 42 1642 1 . GLY 43 43 1642 1 . LEU 44 44 1642 1 . CYS 45 45 1642 1 . TYR 46 46 1642 1 . ALA 47 47 1642 1 . VAL 48 48 1642 1 . ALA 49 49 1642 1 . PRO 50 50 1642 1 . GLY 51 51 1642 1 . GLN 52 52 1642 1 . ILE 53 53 1642 1 . THR 54 54 1642 1 . THR 55 55 1642 1 . VAL 56 56 1642 1 . GLY 57 57 1642 1 . ASP 58 58 1642 1 . GLY 59 59 1642 1 . TYR 60 60 1642 1 . ILE 61 61 1642 1 . GLY 62 62 1642 1 . SER 63 63 1642 1 . HIS 64 64 1642 1 . GLY 65 65 1642 1 . HIS 66 66 1642 1 . ALA 67 67 1642 1 . ARG 68 68 1642 1 . TYR 69 69 1642 1 . LEU 70 70 1642 1 . ALA 71 71 1642 1 . ARG 72 72 1642 1 . CYS 73 73 1642 1 . LEU 74 74 1642 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 1642 _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 $tendamistat . 1932 organism . 'Streptomyces tendae' . . . Bacteria . Streptomyces tendae . . . . . . . . . . . . . . . . . . . . . 1642 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 1642 _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 $tendamistat . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1642 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1642 _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 1642 _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 3.2 . na 1642 1 temperature 320 . K 1642 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 1642 _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 1642 _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' . . 1642 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 1642 _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 . . . . . . . . . . . . . . . . 1642 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 1642 _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 C . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1642 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 1642 _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 . 1642 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 ASP CA C 13 50.8 . . 1 . . . . . . . . 1642 1 2 . 1 1 1 1 ASP CB C 13 36.9 . . 1 . . . . . . . . 1642 1 3 . 1 1 2 2 THR CA C 13 59.65 . . 1 . . . . . . . . 1642 1 4 . 1 1 2 2 THR CB C 13 67.25 . . 1 . . . . . . . . 1642 1 5 . 1 1 2 2 THR CG2 C 13 19.15 . . 1 . . . . . . . . 1642 1 6 . 1 1 3 3 THR CA C 13 59.6 . . 1 . . . . . . . . 1642 1 7 . 1 1 3 3 THR CB C 13 67.35 . . 1 . . . . . . . . 1642 1 8 . 1 1 3 3 THR CG2 C 13 19.2 . . 1 . . . . . . . . 1642 1 9 . 1 1 4 4 VAL CA C 13 59.75 . . 1 . . . . . . . . 1642 1 10 . 1 1 4 4 VAL CB C 13 30.45 . . 1 . . . . . . . . 1642 1 11 . 1 1 4 4 VAL CG1 C 13 18 . . 2 . . . . . . . . 1642 1 12 . 1 1 4 4 VAL CG2 C 13 18.75 . . 2 . . . . . . . . 1642 1 13 . 1 1 5 5 SER CA C 13 55.5 . . 1 . . . . . . . . 1642 1 14 . 1 1 5 5 SER CB C 13 61.6 . . 1 . . . . . . . . 1642 1 15 . 1 1 6 6 GLU CA C 13 51.3 . . 1 . . . . . . . . 1642 1 16 . 1 1 6 6 GLU CB C 13 26.65 . . 1 . . . . . . . . 1642 1 17 . 1 1 6 6 GLU CG C 13 30.15 . . 1 . . . . . . . . 1642 1 18 . 1 1 7 7 PRO CA C 13 60.9 . . 1 . . . . . . . . 1642 1 19 . 1 1 7 7 PRO CB C 13 29.85 . . 1 . . . . . . . . 1642 1 20 . 1 1 7 7 PRO CG C 13 25 . . 1 . . . . . . . . 1642 1 21 . 1 1 7 7 PRO CD C 13 48.65 . . 1 . . . . . . . . 1642 1 22 . 1 1 8 8 ALA CA C 13 48.2 . . 1 . . . . . . . . 1642 1 23 . 1 1 8 8 ALA CB C 13 14.8 . . 1 . . . . . . . . 1642 1 24 . 1 1 9 9 PRO CA C 13 60.75 . . 1 . . . . . . . . 1642 1 25 . 1 1 9 9 PRO CB C 13 30.7 . . 1 . . . . . . . . 1642 1 26 . 1 1 9 9 PRO CG C 13 25.7 . . 1 . . . . . . . . 1642 1 27 . 1 1 9 9 PRO CD C 13 47.85 . . 1 . . . . . . . . 1642 1 28 . 1 1 10 10 SER CA C 13 58.45 . . 1 . . . . . . . . 1642 1 29 . 1 1 10 10 SER CB C 13 60.65 . . 1 . . . . . . . . 1642 1 30 . 1 1 11 11 CYS CA C 13 52.5 . . 1 . . . . . . . . 1642 1 31 . 1 1 11 11 CYS CB C 13 38.1 . . 1 . . . . . . . . 1642 1 32 . 1 1 12 12 VAL CA C 13 57.85 . . 1 . . . . . . . . 1642 1 33 . 1 1 12 12 VAL CB C 13 29.65 . . 1 . . . . . . . . 1642 1 34 . 1 1 12 12 VAL CG1 C 13 19.8 . . 2 . . . . . . . . 1642 1 35 . 1 1 12 12 VAL CG2 C 13 20.25 . . 2 . . . . . . . . 1642 1 36 . 1 1 13 13 THR CA C 13 58.5 . . 1 . . . . . . . . 1642 1 37 . 1 1 13 13 THR CB C 13 68.45 . . 1 . . . . . . . . 1642 1 38 . 1 1 13 13 THR CG2 C 13 19.8 . . 1 . . . . . . . . 1642 1 39 . 1 1 14 14 LEU CA C 13 51.2 . . 1 . . . . . . . . 1642 1 40 . 1 1 14 14 LEU CB C 13 42.15 . . 1 . . . . . . . . 1642 1 41 . 1 1 14 14 LEU CG C 13 24.9 . . 1 . . . . . . . . 1642 1 42 . 1 1 14 14 LEU CD1 C 13 19.95 . . 2 . . . . . . . . 1642 1 43 . 1 1 14 14 LEU CD2 C 13 23.4 . . 2 . . . . . . . . 1642 1 44 . 1 1 15 15 TYR CA C 13 54.35 . . 1 . . . . . . . . 1642 1 45 . 1 1 15 15 TYR CB C 13 39.15 . . 1 . . . . . . . . 1642 1 46 . 1 1 15 15 TYR CG C 13 128.3 . . 1 . . . . . . . . 1642 1 47 . 1 1 15 15 TYR CD1 C 13 130.6 . . 1 . . . . . . . . 1642 1 48 . 1 1 15 15 TYR CD2 C 13 130.6 . . 1 . . . . . . . . 1642 1 49 . 1 1 15 15 TYR CE1 C 13 115.8 . . 1 . . . . . . . . 1642 1 50 . 1 1 15 15 TYR CE2 C 13 115.8 . . 1 . . . . . . . . 1642 1 51 . 1 1 15 15 TYR CZ C 13 154.8 . . 1 . . . . . . . . 1642 1 52 . 1 1 16 16 GLN CA C 13 52.3 . . 1 . . . . . . . . 1642 1 53 . 1 1 16 16 GLN CB C 13 28.45 . . 1 . . . . . . . . 1642 1 54 . 1 1 16 16 GLN CG C 13 32.25 . . 1 . . . . . . . . 1642 1 55 . 1 1 17 17 SER CA C 13 53.25 . . 1 . . . . . . . . 1642 1 56 . 1 1 17 17 SER CB C 13 64.45 . . 1 . . . . . . . . 1642 1 57 . 1 1 18 18 TRP CA C 13 57 . . 1 . . . . . . . . 1642 1 58 . 1 1 18 18 TRP CB C 13 25.15 . . 1 . . . . . . . . 1642 1 59 . 1 1 18 18 TRP CG C 13 107.9 . . 1 . . . . . . . . 1642 1 60 . 1 1 18 18 TRP CD1 C 13 124.8 . . 1 . . . . . . . . 1642 1 61 . 1 1 18 18 TRP CD2 C 13 127.65 . . 1 . . . . . . . . 1642 1 62 . 1 1 18 18 TRP CE2 C 13 136.5 . . 1 . . . . . . . . 1642 1 63 . 1 1 18 18 TRP CE3 C 13 118.2 . . 1 . . . . . . . . 1642 1 64 . 1 1 18 18 TRP CZ2 C 13 112.3 . . 1 . . . . . . . . 1642 1 65 . 1 1 18 18 TRP CZ3 C 13 119.7 . . 1 . . . . . . . . 1642 1 66 . 1 1 18 18 TRP CH2 C 13 122.5 . . 1 . . . . . . . . 1642 1 67 . 1 1 19 19 ARG CA C 13 54.05 . . 1 . . . . . . . . 1642 1 68 . 1 1 19 19 ARG CB C 13 28.5 . . 1 . . . . . . . . 1642 1 69 . 1 1 19 19 ARG CG C 13 23.7 . . 1 . . . . . . . . 1642 1 70 . 1 1 19 19 ARG CD C 13 40.7 . . 1 . . . . . . . . 1642 1 71 . 1 1 20 20 TYR CA C 13 53.5 . . 1 . . . . . . . . 1642 1 72 . 1 1 20 20 TYR CB C 13 39.75 . . 1 . . . . . . . . 1642 1 73 . 1 1 20 20 TYR CG C 13 126.7 . . 1 . . . . . . . . 1642 1 74 . 1 1 20 20 TYR CD1 C 13 131.2 . . 1 . . . . . . . . 1642 1 75 . 1 1 20 20 TYR CD2 C 13 131.2 . . 1 . . . . . . . . 1642 1 76 . 1 1 20 20 TYR CE1 C 13 115.4 . . 1 . . . . . . . . 1642 1 77 . 1 1 20 20 TYR CE2 C 13 115.4 . . 1 . . . . . . . . 1642 1 78 . 1 1 20 20 TYR CZ C 13 155.1 . . 1 . . . . . . . . 1642 1 79 . 1 1 21 21 SER CA C 13 56.95 . . 1 . . . . . . . . 1642 1 80 . 1 1 21 21 SER CB C 13 63.2 . . 1 . . . . . . . . 1642 1 81 . 1 1 22 22 GLN CA C 13 52 . . 1 . . . . . . . . 1642 1 82 . 1 1 22 22 GLN CB C 13 30.9 . . 1 . . . . . . . . 1642 1 83 . 1 1 22 22 GLN CG C 13 32 . . 1 . . . . . . . . 1642 1 84 . 1 1 23 23 ALA CA C 13 47.15 . . 1 . . . . . . . . 1642 1 85 . 1 1 23 23 ALA CB C 13 20.15 . . 1 . . . . . . . . 1642 1 86 . 1 1 24 24 ASP CA C 13 48.5 . . 1 . . . . . . . . 1642 1 87 . 1 1 24 24 ASP CB C 13 37.25 . . 1 . . . . . . . . 1642 1 88 . 1 1 25 25 ASN CA C 13 50.85 . . 1 . . . . . . . . 1642 1 89 . 1 1 25 25 ASN CB C 13 35.6 . . 1 . . . . . . . . 1642 1 90 . 1 1 26 26 GLY CA C 13 42.95 . . 1 . . . . . . . . 1642 1 91 . 1 1 27 27 CYS CA C 13 50.75 . . 1 . . . . . . . . 1642 1 92 . 1 1 27 27 CYS CB C 13 39.35 . . 1 . . . . . . . . 1642 1 93 . 1 1 28 28 ALA CA C 13 50.35 . . 1 . . . . . . . . 1642 1 94 . 1 1 28 28 ALA CB C 13 16.55 . . 1 . . . . . . . . 1642 1 95 . 1 1 29 29 GLU CA C 13 50.95 . . 1 . . . . . . . . 1642 1 96 . 1 1 29 29 GLU CB C 13 28.9 . . 1 . . . . . . . . 1642 1 97 . 1 1 29 29 GLU CG C 13 29.8 . . 1 . . . . . . . . 1642 1 98 . 1 1 30 30 THR CA C 13 62.2 . . 1 . . . . . . . . 1642 1 99 . 1 1 30 30 THR CB C 13 67.25 . . 1 . . . . . . . . 1642 1 100 . 1 1 30 30 THR CG2 C 13 18.95 . . 1 . . . . . . . . 1642 1 101 . 1 1 31 31 VAL CA C 13 57.3 . . 1 . . . . . . . . 1642 1 102 . 1 1 31 31 VAL CB C 13 32.45 . . 1 . . . . . . . . 1642 1 103 . 1 1 31 31 VAL CG1 C 13 16.7 . . 2 . . . . . . . . 1642 1 104 . 1 1 31 31 VAL CG2 C 13 18.75 . . 2 . . . . . . . . 1642 1 105 . 1 1 32 32 THR CA C 13 58.6 . . 1 . . . . . . . . 1642 1 106 . 1 1 32 32 THR CB C 13 65.95 . . 1 . . . . . . . . 1642 1 107 . 1 1 32 32 THR CG2 C 13 19.8 . . 1 . . . . . . . . 1642 1 108 . 1 1 33 33 VAL CA C 13 56 . . 1 . . . . . . . . 1642 1 109 . 1 1 33 33 VAL CB C 13 34.5 . . 1 . . . . . . . . 1642 1 110 . 1 1 33 33 VAL CG1 C 13 15.3 . . 2 . . . . . . . . 1642 1 111 . 1 1 33 33 VAL CG2 C 13 20.3 . . 2 . . . . . . . . 1642 1 112 . 1 1 34 34 LYS CA C 13 51.1 . . 1 . . . . . . . . 1642 1 113 . 1 1 34 34 LYS CB C 13 34.65 . . 1 . . . . . . . . 1642 1 114 . 1 1 34 34 LYS CG C 13 25.8 . . 1 . . . . . . . . 1642 1 115 . 1 1 34 34 LYS CD C 13 27.45 . . 1 . . . . . . . . 1642 1 116 . 1 1 34 34 LYS CE C 13 40.2 . . 1 . . . . . . . . 1642 1 117 . 1 1 35 35 VAL CA C 13 60 . . 1 . . . . . . . . 1642 1 118 . 1 1 35 35 VAL CB C 13 31.05 . . 1 . . . . . . . . 1642 1 119 . 1 1 35 35 VAL CG1 C 13 18.5 . . 2 . . . . . . . . 1642 1 120 . 1 1 35 35 VAL CG2 C 13 21.5 . . 2 . . . . . . . . 1642 1 121 . 1 1 36 36 VAL CA C 13 59.4 . . 1 . . . . . . . . 1642 1 122 . 1 1 36 36 VAL CB C 13 29.8 . . 1 . . . . . . . . 1642 1 123 . 1 1 36 36 VAL CG1 C 13 18.15 . . 2 . . . . . . . . 1642 1 124 . 1 1 36 36 VAL CG2 C 13 18.55 . . 2 . . . . . . . . 1642 1 125 . 1 1 37 37 TYR CA C 13 56.65 . . 1 . . . . . . . . 1642 1 126 . 1 1 37 37 TYR CB C 13 38.65 . . 1 . . . . . . . . 1642 1 127 . 1 1 37 37 TYR CG C 13 129.2 . . 1 . . . . . . . . 1642 1 128 . 1 1 37 37 TYR CD1 C 13 130.8 . . 1 . . . . . . . . 1642 1 129 . 1 1 37 37 TYR CD2 C 13 130.8 . . 1 . . . . . . . . 1642 1 130 . 1 1 37 37 TYR CE1 C 13 115.6 . . 1 . . . . . . . . 1642 1 131 . 1 1 37 37 TYR CE2 C 13 115.6 . . 1 . . . . . . . . 1642 1 132 . 1 1 37 37 TYR CZ C 13 154.9 . . 1 . . . . . . . . 1642 1 133 . 1 1 38 38 GLU CA C 13 56.15 . . 1 . . . . . . . . 1642 1 134 . 1 1 38 38 GLU CB C 13 26.55 . . 1 . . . . . . . . 1642 1 135 . 1 1 38 38 GLU CG C 13 31.2 . . 1 . . . . . . . . 1642 1 136 . 1 1 39 39 ASP CA C 13 50.8 . . 1 . . . . . . . . 1642 1 137 . 1 1 39 39 ASP CB C 13 36.9 . . 1 . . . . . . . . 1642 1 138 . 1 1 40 40 ASP CA C 13 52.95 . . 1 . . . . . . . . 1642 1 139 . 1 1 40 40 ASP CB C 13 34.45 . . 1 . . . . . . . . 1642 1 140 . 1 1 41 41 THR CA C 13 60 . . 1 . . . . . . . . 1642 1 141 . 1 1 41 41 THR CB C 13 68.05 . . 1 . . . . . . . . 1642 1 142 . 1 1 41 41 THR CG2 C 13 18.75 . . 1 . . . . . . . . 1642 1 143 . 1 1 42 42 GLU CA C 13 51.3 . . 1 . . . . . . . . 1642 1 144 . 1 1 42 42 GLU CB C 13 29.85 . . 1 . . . . . . . . 1642 1 145 . 1 1 42 42 GLU CG C 13 31.3 . . 1 . . . . . . . . 1642 1 146 . 1 1 43 43 GLY CA C 13 41.5 . . 1 . . . . . . . . 1642 1 147 . 1 1 44 44 LEU CA C 13 52 . . 1 . . . . . . . . 1642 1 148 . 1 1 44 44 LEU CB C 13 40.1 . . 1 . . . . . . . . 1642 1 149 . 1 1 44 44 LEU CG C 13 24.85 . . 1 . . . . . . . . 1642 1 150 . 1 1 44 44 LEU CD1 C 13 20.35 . . 2 . . . . . . . . 1642 1 151 . 1 1 44 44 LEU CD2 C 13 22.7 . . 2 . . . . . . . . 1642 1 152 . 1 1 45 45 CYS CA C 13 54.85 . . 1 . . . . . . . . 1642 1 153 . 1 1 45 45 CYS CB C 13 42.2 . . 1 . . . . . . . . 1642 1 154 . 1 1 46 46 TYR CA C 13 58.5 . . 1 . . . . . . . . 1642 1 155 . 1 1 46 46 TYR CB C 13 39.85 . . 1 . . . . . . . . 1642 1 156 . 1 1 46 46 TYR CG C 13 128.7 . . 1 . . . . . . . . 1642 1 157 . 1 1 46 46 TYR CD1 C 13 131.3 . . 1 . . . . . . . . 1642 1 158 . 1 1 46 46 TYR CD2 C 13 131.3 . . 1 . . . . . . . . 1642 1 159 . 1 1 46 46 TYR CE1 C 13 115.9 . . 1 . . . . . . . . 1642 1 160 . 1 1 46 46 TYR CE2 C 13 115.9 . . 1 . . . . . . . . 1642 1 161 . 1 1 46 46 TYR CZ C 13 154.3 . . 1 . . . . . . . . 1642 1 162 . 1 1 47 47 ALA CA C 13 49.1 . . 1 . . . . . . . . 1642 1 163 . 1 1 47 47 ALA CB C 13 16.3 . . 1 . . . . . . . . 1642 1 164 . 1 1 48 48 VAL CA C 13 59.2 . . 1 . . . . . . . . 1642 1 165 . 1 1 48 48 VAL CB C 13 30.85 . . 1 . . . . . . . . 1642 1 166 . 1 1 48 48 VAL CG1 C 13 18.05 . . 2 . . . . . . . . 1642 1 167 . 1 1 48 48 VAL CG2 C 13 20.6 . . 2 . . . . . . . . 1642 1 168 . 1 1 49 49 ALA CA C 13 49 . . 1 . . . . . . . . 1642 1 169 . 1 1 49 49 ALA CB C 13 14.5 . . 1 . . . . . . . . 1642 1 170 . 1 1 50 50 PRO CA C 13 62.2 . . 1 . . . . . . . . 1642 1 171 . 1 1 50 50 PRO CB C 13 29 . . 1 . . . . . . . . 1642 1 172 . 1 1 50 50 PRO CG C 13 25.55 . . 1 . . . . . . . . 1642 1 173 . 1 1 50 50 PRO CD C 13 47.85 . . 1 . . . . . . . . 1642 1 174 . 1 1 51 51 GLY CA C 13 42.95 . . 1 . . . . . . . . 1642 1 175 . 1 1 52 52 GLN CA C 13 52.75 . . 1 . . . . . . . . 1642 1 176 . 1 1 52 52 GLN CB C 13 28 . . 1 . . . . . . . . 1642 1 177 . 1 1 52 52 GLN CG C 13 31.85 . . 1 . . . . . . . . 1642 1 178 . 1 1 53 53 ILE CA C 13 57.5 . . 1 . . . . . . . . 1642 1 179 . 1 1 53 53 ILE CB C 13 37.5 . . 1 . . . . . . . . 1642 1 180 . 1 1 53 53 ILE CG1 C 13 25.95 . . 1 . . . . . . . . 1642 1 181 . 1 1 53 53 ILE CG2 C 13 15.05 . . 1 . . . . . . . . 1642 1 182 . 1 1 53 53 ILE CD1 C 13 11.55 . . 1 . . . . . . . . 1642 1 183 . 1 1 54 54 THR CA C 13 58.4 . . 1 . . . . . . . . 1642 1 184 . 1 1 54 54 THR CB C 13 69.6 . . 1 . . . . . . . . 1642 1 185 . 1 1 54 54 THR CG2 C 13 18.65 . . 1 . . . . . . . . 1642 1 186 . 1 1 55 55 THR CA C 13 61.4 . . 1 . . . . . . . . 1642 1 187 . 1 1 55 55 THR CB C 13 65.85 . . 1 . . . . . . . . 1642 1 188 . 1 1 55 55 THR CG2 C 13 20.35 . . 1 . . . . . . . . 1642 1 189 . 1 1 56 56 VAL CA C 13 56.75 . . 1 . . . . . . . . 1642 1 190 . 1 1 56 56 VAL CB C 13 31.1 . . 1 . . . . . . . . 1642 1 191 . 1 1 56 56 VAL CG1 C 13 18.9 . . 2 . . . . . . . . 1642 1 192 . 1 1 56 56 VAL CG2 C 13 15.9 . . 2 . . . . . . . . 1642 1 193 . 1 1 57 57 GLY CA C 13 43.65 . . 1 . . . . . . . . 1642 1 194 . 1 1 58 58 ASP CA C 13 51.5 . . 1 . . . . . . . . 1642 1 195 . 1 1 58 58 ASP CB C 13 39.2 . . 1 . . . . . . . . 1642 1 196 . 1 1 59 59 GLY CA C 13 42.7 . . 1 . . . . . . . . 1642 1 197 . 1 1 60 60 TYR CA C 13 57.1 . . 1 . . . . . . . . 1642 1 198 . 1 1 60 60 TYR CB C 13 33.75 . . 1 . . . . . . . . 1642 1 199 . 1 1 60 60 TYR CG C 13 125.7 . . 1 . . . . . . . . 1642 1 200 . 1 1 60 60 TYR CD1 C 13 130.8 . . 1 . . . . . . . . 1642 1 201 . 1 1 60 60 TYR CD2 C 13 130.8 . . 1 . . . . . . . . 1642 1 202 . 1 1 60 60 TYR CE1 C 13 116.2 . . 1 . . . . . . . . 1642 1 203 . 1 1 60 60 TYR CE2 C 13 116.2 . . 1 . . . . . . . . 1642 1 204 . 1 1 60 60 TYR CZ C 13 155.7 . . 1 . . . . . . . . 1642 1 205 . 1 1 61 61 ILE CA C 13 59 . . 1 . . . . . . . . 1642 1 206 . 1 1 61 61 ILE CB C 13 35.15 . . 1 . . . . . . . . 1642 1 207 . 1 1 61 61 ILE CG1 C 13 24.3 . . 1 . . . . . . . . 1642 1 208 . 1 1 61 61 ILE CG2 C 13 15.7 . . 1 . . . . . . . . 1642 1 209 . 1 1 61 61 ILE CD1 C 13 11.4 . . 1 . . . . . . . . 1642 1 210 . 1 1 62 62 GLY CA C 13 42.6 . . 1 . . . . . . . . 1642 1 211 . 1 1 63 63 SER CA C 13 58.7 . . 1 . . . . . . . . 1642 1 212 . 1 1 63 63 SER CB C 13 60.55 . . 1 . . . . . . . . 1642 1 213 . 1 1 64 64 HIS CA C 13 53 . . 1 . . . . . . . . 1642 1 214 . 1 1 64 64 HIS CB C 13 24.75 . . 1 . . . . . . . . 1642 1 215 . 1 1 64 64 HIS CG C 13 129.6 . . 1 . . . . . . . . 1642 1 216 . 1 1 64 64 HIS CD2 C 13 117.6 . . 1 . . . . . . . . 1642 1 217 . 1 1 64 64 HIS CE1 C 13 133.3 . . 1 . . . . . . . . 1642 1 218 . 1 1 65 65 GLY CA C 13 42.6 . . 1 . . . . . . . . 1642 1 219 . 1 1 66 66 HIS CA C 13 54.15 . . 1 . . . . . . . . 1642 1 220 . 1 1 66 66 HIS CB C 13 26.1 . . 1 . . . . . . . . 1642 1 221 . 1 1 66 66 HIS CG C 13 128.9 . . 1 . . . . . . . . 1642 1 222 . 1 1 66 66 HIS CD2 C 13 118.1 . . 1 . . . . . . . . 1642 1 223 . 1 1 66 66 HIS CE1 C 13 133.8 . . 1 . . . . . . . . 1642 1 224 . 1 1 67 67 ALA CA C 13 49.6 . . 1 . . . . . . . . 1642 1 225 . 1 1 67 67 ALA CB C 13 16.7 . . 1 . . . . . . . . 1642 1 226 . 1 1 68 68 ARG CA C 13 55.6 . . 1 . . . . . . . . 1642 1 227 . 1 1 68 68 ARG CB C 13 29.8 . . 1 . . . . . . . . 1642 1 228 . 1 1 68 68 ARG CG C 13 24.95 . . 1 . . . . . . . . 1642 1 229 . 1 1 68 68 ARG CD C 13 41.5 . . 1 . . . . . . . . 1642 1 230 . 1 1 69 69 TYR CA C 13 54.1 . . 1 . . . . . . . . 1642 1 231 . 1 1 69 69 TYR CB C 13 35.85 . . 1 . . . . . . . . 1642 1 232 . 1 1 69 69 TYR CG C 13 127.2 . . 1 . . . . . . . . 1642 1 233 . 1 1 69 69 TYR CD1 C 13 131.4 . . 1 . . . . . . . . 1642 1 234 . 1 1 69 69 TYR CD2 C 13 131.4 . . 1 . . . . . . . . 1642 1 235 . 1 1 69 69 TYR CE1 C 13 115 . . 1 . . . . . . . . 1642 1 236 . 1 1 69 69 TYR CE2 C 13 115 . . 1 . . . . . . . . 1642 1 237 . 1 1 69 69 TYR CZ C 13 155.1 . . 1 . . . . . . . . 1642 1 238 . 1 1 70 70 LEU CA C 13 50.75 . . 1 . . . . . . . . 1642 1 239 . 1 1 70 70 LEU CB C 13 41.4 . . 1 . . . . . . . . 1642 1 240 . 1 1 70 70 LEU CG C 13 23.95 . . 1 . . . . . . . . 1642 1 241 . 1 1 70 70 LEU CD1 C 13 22 . . 2 . . . . . . . . 1642 1 242 . 1 1 70 70 LEU CD2 C 13 24.05 . . 2 . . . . . . . . 1642 1 243 . 1 1 71 71 ALA CA C 13 47.6 . . 1 . . . . . . . . 1642 1 244 . 1 1 71 71 ALA CB C 13 19.55 . . 1 . . . . . . . . 1642 1 245 . 1 1 72 72 ARG CA C 13 53.6 . . 1 . . . . . . . . 1642 1 246 . 1 1 72 72 ARG CB C 13 29.75 . . 1 . . . . . . . . 1642 1 247 . 1 1 72 72 ARG CG C 13 25.4 . . 1 . . . . . . . . 1642 1 248 . 1 1 72 72 ARG CD C 13 41.8 . . 1 . . . . . . . . 1642 1 249 . 1 1 73 73 CYS CA C 13 54.85 . . 1 . . . . . . . . 1642 1 250 . 1 1 73 73 CYS CB C 13 44.7 . . 1 . . . . . . . . 1642 1 251 . 1 1 74 74 LEU CA C 13 53.35 . . 1 . . . . . . . . 1642 1 252 . 1 1 74 74 LEU CB C 13 40.7 . . 1 . . . . . . . . 1642 1 253 . 1 1 74 74 LEU CG C 13 25 . . 1 . . . . . . . . 1642 1 254 . 1 1 74 74 LEU CD1 C 13 20.7 . . 2 . . . . . . . . 1642 1 255 . 1 1 74 74 LEU CD2 C 13 21.4 . . 2 . . . . . . . . 1642 1 stop_ save_