data_162 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 162 _Entry.Title ; 1H NMR Assignment and Secondary Structural Elements of Human Transforming Growth Factor alpha ; _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 Stephen Brown . C. . 162 2 Luciano Mueller . . . 162 3 Peter Jeffs . W. . 162 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 162 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 320 162 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 . . 2010-06-10 . revision BMRB 'Complete natural source information' 162 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 162 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 162 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 162 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 162 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 162 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Brown, Stephen C., Mueller, Luciano, Jeffs, Peter W., "1H NMR Assignment and Secondary Structural Elements of Human Transforming Growth Factor alpha," Biochemistry 28, 593-599 (1989). ; _Citation.Title ; 1H NMR Assignment and Secondary Structural Elements of Human Transforming Growth Factor alpha ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _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 593 _Citation.Page_last 599 _Citation.Year 1989 _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 Stephen Brown . C. . 162 1 2 Luciano Mueller . . . 162 1 3 Peter Jeffs . W. . 162 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_transforming_growth_factor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_transforming_growth_factor _Assembly.Entry_ID 162 _Assembly.ID 1 _Assembly.Name 'transforming growth factor' _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 'transforming growth factor' 1 $transforming_growth_factor . . . . . . . . . 162 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'transforming growth factor' system 162 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_transforming_growth_factor _Entity.Sf_category entity _Entity.Sf_framecode transforming_growth_factor _Entity.Entry_ID 162 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'transforming growth factor' _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 ; VVSHFNDCPDSHTQFCFHGT CRFLVQEDKPACVCHSGYVG ARCEHADLLA ; _Entity.Polymer_seq_one_letter_code ; VVSHFNDCPDSHTQFCFHGT CRFLVQEDKPACVCHSGYVG ARCEHADLLA ; _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 50 _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 BMRB 183 . "transforming growth factor" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 2 no BMRB 246 . "growth factor" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 3 no PDB 1MOX . "Crystal Structure Of Human Epidermal Growth Factor Receptor (Residues 1-501) In Complex With Tgf-Alpha" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 4 no PDB 1YUF . "Type Alpha Transforming Growth Factor, Nmr, 16 Models Without Energy Minimization" . . . . . 98.00 50 100.00 100.00 6.17e-27 . . . . 162 1 5 no PDB 1YUG . "Type Alpha Transforming Growth Factor, Nmr, 15 Models After Ecepp3 ENERGY MINIMIZATION" . . . . . 98.00 50 100.00 100.00 6.17e-27 . . . . 162 1 6 no PDB 2TGF . "The Solution Structure Of Human Transforming Growth Factor Alpha" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 7 no PDB 3E50 . "Crystal Structure Of Human Insulin Degrading Enzyme In Complex With Transforming Growth Factor-Alpha" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 8 no PDB 3TGF . "The Solution Structure Of Human Transforming Growth Factor Alpha" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 9 no PDB 4TGF . "Solution Structures Of Human Transforming Growth Factor Alpha Derived From 1H Nmr Data" . . . . . 100.00 50 100.00 100.00 1.29e-27 . . . . 162 1 10 no DBJ BAF82840 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 4.34e-28 . . . . 162 1 11 no DBJ BAJ20620 . "transforming growth factor, alpha [synthetic construct]" . . . . . 100.00 166 100.00 100.00 7.72e-28 . . . . 162 1 12 no EMBL CAA49806 . "transforming growth factor alpha [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 4.34e-28 . . . . 162 1 13 no EMBL CAA50333 . "transforming growth factor alpha [Sus scrofa]" . . . . . 100.00 160 98.00 100.00 1.34e-27 . . . . 162 1 14 no EMBL CAH91798 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 160 100.00 100.00 4.44e-28 . . . . 162 1 15 no GB AAA61158 . "transforming growth factor alpha, partial [Homo sapiens]" . . . . . 66.00 54 100.00 100.00 3.24e-15 . . . . 162 1 16 no GB AAA61159 . "transforming growth factor alpha [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 4.34e-28 . . . . 162 1 17 no GB AAA73200 . "unnamed protein product, partial [Oryctolagus cuniculus]" . . . . . 100.00 50 98.00 98.00 6.72e-27 . . . . 162 1 18 no GB AAB33094 . "transforming growth factor alpha, partial [Macaca mulatta]" . . . . . 100.00 121 98.00 100.00 8.45e-28 . . . . 162 1 19 no GB AAF05089 . "transforming growth factor-alpha variant I [Homo sapiens]" . . . . . 100.00 163 100.00 100.00 6.73e-28 . . . . 162 1 20 no REF NP_001093161 . "protransforming growth factor alpha isoform 2 preproprotein [Homo sapiens]" . . . . . 100.00 159 100.00 100.00 4.72e-28 . . . . 162 1 21 no REF NP_001126045 . "protransforming growth factor alpha precursor [Pongo abelii]" . . . . . 100.00 160 100.00 100.00 4.44e-28 . . . . 162 1 22 no REF NP_001295087 . "protransforming growth factor alpha isoform 3 precursor [Homo sapiens]" . . . . . 100.00 166 100.00 100.00 7.72e-28 . . . . 162 1 23 no REF NP_001295088 . "protransforming growth factor alpha isoform 4 precursor [Homo sapiens]" . . . . . 100.00 165 100.00 100.00 7.87e-28 . . . . 162 1 24 no REF NP_003227 . "protransforming growth factor alpha isoform 1 preproprotein [Homo sapiens]" . . . . . 100.00 160 100.00 100.00 4.34e-28 . . . . 162 1 25 no SP P01135 . "RecName: Full=Protransforming growth factor alpha; Contains: RecName: Full=Transforming growth factor alpha; Short=TGF-alpha; A" . . . . . 100.00 160 100.00 100.00 4.34e-28 . . . . 162 1 26 no SP P55244 . "RecName: Full=Protransforming growth factor alpha; Contains: RecName: Full=Transforming growth factor alpha; Short=TGF-alpha; A" . . . . . 100.00 121 98.00 100.00 8.45e-28 . . . . 162 1 27 no SP P98138 . "RecName: Full=Transforming growth factor alpha; Short=TGF-alpha; AltName: Full=EGF-like TGF; Short=ETGF; AltName: Full=TGF type" . . . . . 100.00 50 98.00 98.00 6.72e-27 . . . . 162 1 28 no SP Q06922 . "RecName: Full=Protransforming growth factor alpha; Contains: RecName: Full=Transforming growth factor alpha; Short=TGF-alpha; A" . . . . . 100.00 160 98.00 100.00 1.34e-27 . . . . 162 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'transforming growth factor' common 162 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 . VAL . 162 1 2 . VAL . 162 1 3 . SER . 162 1 4 . HIS . 162 1 5 . PHE . 162 1 6 . ASN . 162 1 7 . ASP . 162 1 8 . CYS . 162 1 9 . PRO . 162 1 10 . ASP . 162 1 11 . SER . 162 1 12 . HIS . 162 1 13 . THR . 162 1 14 . GLN . 162 1 15 . PHE . 162 1 16 . CYS . 162 1 17 . PHE . 162 1 18 . HIS . 162 1 19 . GLY . 162 1 20 . THR . 162 1 21 . CYS . 162 1 22 . ARG . 162 1 23 . PHE . 162 1 24 . LEU . 162 1 25 . VAL . 162 1 26 . GLN . 162 1 27 . GLU . 162 1 28 . ASP . 162 1 29 . LYS . 162 1 30 . PRO . 162 1 31 . ALA . 162 1 32 . CYS . 162 1 33 . VAL . 162 1 34 . CYS . 162 1 35 . HIS . 162 1 36 . SER . 162 1 37 . GLY . 162 1 38 . TYR . 162 1 39 . VAL . 162 1 40 . GLY . 162 1 41 . ALA . 162 1 42 . ARG . 162 1 43 . CYS . 162 1 44 . GLU . 162 1 45 . HIS . 162 1 46 . ALA . 162 1 47 . ASP . 162 1 48 . LEU . 162 1 49 . LEU . 162 1 50 . ALA . 162 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 . VAL 1 1 162 1 . VAL 2 2 162 1 . SER 3 3 162 1 . HIS 4 4 162 1 . PHE 5 5 162 1 . ASN 6 6 162 1 . ASP 7 7 162 1 . CYS 8 8 162 1 . PRO 9 9 162 1 . ASP 10 10 162 1 . SER 11 11 162 1 . HIS 12 12 162 1 . THR 13 13 162 1 . GLN 14 14 162 1 . PHE 15 15 162 1 . CYS 16 16 162 1 . PHE 17 17 162 1 . HIS 18 18 162 1 . GLY 19 19 162 1 . THR 20 20 162 1 . CYS 21 21 162 1 . ARG 22 22 162 1 . PHE 23 23 162 1 . LEU 24 24 162 1 . VAL 25 25 162 1 . GLN 26 26 162 1 . GLU 27 27 162 1 . ASP 28 28 162 1 . LYS 29 29 162 1 . PRO 30 30 162 1 . ALA 31 31 162 1 . CYS 32 32 162 1 . VAL 33 33 162 1 . CYS 34 34 162 1 . HIS 35 35 162 1 . SER 36 36 162 1 . GLY 37 37 162 1 . TYR 38 38 162 1 . VAL 39 39 162 1 . GLY 40 40 162 1 . ALA 41 41 162 1 . ARG 42 42 162 1 . CYS 43 43 162 1 . GLU 44 44 162 1 . HIS 45 45 162 1 . ALA 46 46 162 1 . ASP 47 47 162 1 . LEU 48 48 162 1 . LEU 49 49 162 1 . ALA 50 50 162 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 162 _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 $transforming_growth_factor . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . . . . . . . . . . . . . . . . . . 162 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 162 _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 $transforming_growth_factor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 162 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 162 _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 162 _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 3.42 . na 162 1 temperature 310 . K 162 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 162 _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 162 _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' . . 162 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 162 _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 . . . . . . . . . . . . . . . . 162 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 162 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 162 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 162 _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 . 162 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 VAL HA H 1 3.9 . . 1 . . . . . . . . 162 1 2 . 1 1 1 1 VAL HB H 1 2.21 . . 1 . . . . . . . . 162 1 3 . 1 1 1 1 VAL HG11 H 1 1.01 . . 1 . . . . . . . . 162 1 4 . 1 1 1 1 VAL HG12 H 1 1.01 . . 1 . . . . . . . . 162 1 5 . 1 1 1 1 VAL HG13 H 1 1.01 . . 1 . . . . . . . . 162 1 6 . 1 1 1 1 VAL HG21 H 1 1.01 . . 1 . . . . . . . . 162 1 7 . 1 1 1 1 VAL HG22 H 1 1.01 . . 1 . . . . . . . . 162 1 8 . 1 1 1 1 VAL HG23 H 1 1.01 . . 1 . . . . . . . . 162 1 9 . 1 1 2 2 VAL H H 1 8.47 . . 1 . . . . . . . . 162 1 10 . 1 1 2 2 VAL HA H 1 4.18 . . 1 . . . . . . . . 162 1 11 . 1 1 2 2 VAL HB H 1 2.02 . . 1 . . . . . . . . 162 1 12 . 1 1 2 2 VAL HG11 H 1 .87 . . 2 . . . . . . . . 162 1 13 . 1 1 2 2 VAL HG12 H 1 .87 . . 2 . . . . . . . . 162 1 14 . 1 1 2 2 VAL HG13 H 1 .87 . . 2 . . . . . . . . 162 1 15 . 1 1 2 2 VAL HG21 H 1 .94 . . 2 . . . . . . . . 162 1 16 . 1 1 2 2 VAL HG22 H 1 .94 . . 2 . . . . . . . . 162 1 17 . 1 1 2 2 VAL HG23 H 1 .94 . . 2 . . . . . . . . 162 1 18 . 1 1 3 3 SER H H 1 8.38 . . 1 . . . . . . . . 162 1 19 . 1 1 3 3 SER HA H 1 4.4 . . 1 . . . . . . . . 162 1 20 . 1 1 3 3 SER HB2 H 1 3.74 . . 2 . . . . . . . . 162 1 21 . 1 1 3 3 SER HB3 H 1 3.69 . . 2 . . . . . . . . 162 1 22 . 1 1 4 4 HIS H H 1 8.4 . . 1 . . . . . . . . 162 1 23 . 1 1 4 4 HIS HA H 1 4.69 . . 1 . . . . . . . . 162 1 24 . 1 1 4 4 HIS HB2 H 1 3.04 . . 2 . . . . . . . . 162 1 25 . 1 1 4 4 HIS HB3 H 1 3.19 . . 2 . . . . . . . . 162 1 26 . 1 1 4 4 HIS HD2 H 1 7.21 . . 1 . . . . . . . . 162 1 27 . 1 1 4 4 HIS HE1 H 1 8.68 . . 1 . . . . . . . . 162 1 28 . 1 1 5 5 PHE H H 1 8.24 . . 1 . . . . . . . . 162 1 29 . 1 1 5 5 PHE HA H 1 4.76 . . 1 . . . . . . . . 162 1 30 . 1 1 5 5 PHE HB2 H 1 2.93 . . 2 . . . . . . . . 162 1 31 . 1 1 5 5 PHE HB3 H 1 3.12 . . 2 . . . . . . . . 162 1 32 . 1 1 5 5 PHE HD1 H 1 7.2 . . 1 . . . . . . . . 162 1 33 . 1 1 5 5 PHE HD2 H 1 7.2 . . 1 . . . . . . . . 162 1 34 . 1 1 5 5 PHE HE1 H 1 7.33 . . 1 . . . . . . . . 162 1 35 . 1 1 5 5 PHE HE2 H 1 7.33 . . 1 . . . . . . . . 162 1 36 . 1 1 5 5 PHE HZ H 1 7.33 . . 1 . . . . . . . . 162 1 37 . 1 1 6 6 ASN H H 1 8.51 . . 1 . . . . . . . . 162 1 38 . 1 1 6 6 ASN HA H 1 4.77 . . 1 . . . . . . . . 162 1 39 . 1 1 6 6 ASN HB2 H 1 2.7 . . 2 . . . . . . . . 162 1 40 . 1 1 6 6 ASN HB3 H 1 2.85 . . 2 . . . . . . . . 162 1 41 . 1 1 6 6 ASN HD21 H 1 6.88 . . 2 . . . . . . . . 162 1 42 . 1 1 6 6 ASN HD22 H 1 7.5 . . 2 . . . . . . . . 162 1 43 . 1 1 7 7 ASP H H 1 7.96 . . 1 . . . . . . . . 162 1 44 . 1 1 7 7 ASP HA H 1 4.59 . . 1 . . . . . . . . 162 1 45 . 1 1 7 7 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 162 1 46 . 1 1 7 7 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 162 1 47 . 1 1 8 8 CYS H H 1 8.69 . . 1 . . . . . . . . 162 1 48 . 1 1 8 8 CYS HA H 1 4.43 . . 1 . . . . . . . . 162 1 49 . 1 1 8 8 CYS HB2 H 1 3.04 . . 2 . . . . . . . . 162 1 50 . 1 1 8 8 CYS HB3 H 1 3.16 . . 2 . . . . . . . . 162 1 51 . 1 1 9 9 PRO HA H 1 4.37 . . 1 . . . . . . . . 162 1 52 . 1 1 9 9 PRO HB2 H 1 1.87 . . 2 . . . . . . . . 162 1 53 . 1 1 9 9 PRO HB3 H 1 2.17 . . 2 . . . . . . . . 162 1 54 . 1 1 9 9 PRO HG2 H 1 1.73 . . 2 . . . . . . . . 162 1 55 . 1 1 9 9 PRO HG3 H 1 1.74 . . 2 . . . . . . . . 162 1 56 . 1 1 9 9 PRO HD2 H 1 3.35 . . 2 . . . . . . . . 162 1 57 . 1 1 9 9 PRO HD3 H 1 3.37 . . 2 . . . . . . . . 162 1 58 . 1 1 10 10 ASP H H 1 8.29 . . 1 . . . . . . . . 162 1 59 . 1 1 10 10 ASP HA H 1 4.54 . . 1 . . . . . . . . 162 1 60 . 1 1 10 10 ASP HB2 H 1 2.75 . . 1 . . . . . . . . 162 1 61 . 1 1 10 10 ASP HB3 H 1 2.75 . . 1 . . . . . . . . 162 1 62 . 1 1 11 11 SER H H 1 8.17 . . 1 . . . . . . . . 162 1 63 . 1 1 11 11 SER HA H 1 4.35 . . 1 . . . . . . . . 162 1 64 . 1 1 11 11 SER HB2 H 1 3.89 . . 2 . . . . . . . . 162 1 65 . 1 1 11 11 SER HB3 H 1 3.8 . . 2 . . . . . . . . 162 1 66 . 1 1 12 12 HIS H H 1 8.57 . . 1 . . . . . . . . 162 1 67 . 1 1 12 12 HIS HA H 1 4.67 . . 1 . . . . . . . . 162 1 68 . 1 1 12 12 HIS HB2 H 1 3.21 . . 2 . . . . . . . . 162 1 69 . 1 1 12 12 HIS HB3 H 1 3.39 . . 2 . . . . . . . . 162 1 70 . 1 1 12 12 HIS HD2 H 1 7.27 . . 1 . . . . . . . . 162 1 71 . 1 1 12 12 HIS HE1 H 1 8.59 . . 1 . . . . . . . . 162 1 72 . 1 1 13 13 THR H H 1 7.88 . . 1 . . . . . . . . 162 1 73 . 1 1 13 13 THR HA H 1 4.33 . . 1 . . . . . . . . 162 1 74 . 1 1 13 13 THR HB H 1 4.1 . . 1 . . . . . . . . 162 1 75 . 1 1 13 13 THR HG21 H 1 1.14 . . 1 . . . . . . . . 162 1 76 . 1 1 13 13 THR HG22 H 1 1.14 . . 1 . . . . . . . . 162 1 77 . 1 1 13 13 THR HG23 H 1 1.14 . . 1 . . . . . . . . 162 1 78 . 1 1 14 14 GLN H H 1 8.33 . . 1 . . . . . . . . 162 1 79 . 1 1 14 14 GLN HA H 1 4.2 . . 1 . . . . . . . . 162 1 80 . 1 1 14 14 GLN HB2 H 1 1.84 . . 2 . . . . . . . . 162 1 81 . 1 1 14 14 GLN HB3 H 1 1.91 . . 2 . . . . . . . . 162 1 82 . 1 1 14 14 GLN HG2 H 1 2.08 . . 2 . . . . . . . . 162 1 83 . 1 1 14 14 GLN HG3 H 1 2.15 . . 2 . . . . . . . . 162 1 84 . 1 1 14 14 GLN HE21 H 1 6.71 . . 2 . . . . . . . . 162 1 85 . 1 1 14 14 GLN HE22 H 1 7.28 . . 2 . . . . . . . . 162 1 86 . 1 1 15 15 PHE H H 1 8.11 . . 1 . . . . . . . . 162 1 87 . 1 1 15 15 PHE HA H 1 4.3 . . 1 . . . . . . . . 162 1 88 . 1 1 15 15 PHE HB2 H 1 2.87 . . 2 . . . . . . . . 162 1 89 . 1 1 15 15 PHE HB3 H 1 3.02 . . 2 . . . . . . . . 162 1 90 . 1 1 15 15 PHE HD1 H 1 7.14 . . 1 . . . . . . . . 162 1 91 . 1 1 15 15 PHE HD2 H 1 7.14 . . 1 . . . . . . . . 162 1 92 . 1 1 15 15 PHE HE1 H 1 7.24 . . 1 . . . . . . . . 162 1 93 . 1 1 15 15 PHE HE2 H 1 7.24 . . 1 . . . . . . . . 162 1 94 . 1 1 15 15 PHE HZ H 1 7.22 . . 1 . . . . . . . . 162 1 95 . 1 1 16 16 CYS H H 1 8.12 . . 1 . . . . . . . . 162 1 96 . 1 1 16 16 CYS HA H 1 4.44 . . 1 . . . . . . . . 162 1 97 . 1 1 16 16 CYS HB2 H 1 2.22 . . 2 . . . . . . . . 162 1 98 . 1 1 16 16 CYS HB3 H 1 2.51 . . 2 . . . . . . . . 162 1 99 . 1 1 17 17 PHE H H 1 8.27 . . 1 . . . . . . . . 162 1 100 . 1 1 17 17 PHE HA H 1 4.25 . . 1 . . . . . . . . 162 1 101 . 1 1 17 17 PHE HB2 H 1 2.74 . . 1 . . . . . . . . 162 1 102 . 1 1 17 17 PHE HB3 H 1 2.74 . . 1 . . . . . . . . 162 1 103 . 1 1 17 17 PHE HD1 H 1 7.13 . . 1 . . . . . . . . 162 1 104 . 1 1 17 17 PHE HD2 H 1 7.13 . . 1 . . . . . . . . 162 1 105 . 1 1 17 17 PHE HE1 H 1 7.23 . . 1 . . . . . . . . 162 1 106 . 1 1 17 17 PHE HE2 H 1 7.23 . . 1 . . . . . . . . 162 1 107 . 1 1 17 17 PHE HZ H 1 7.23 . . 1 . . . . . . . . 162 1 108 . 1 1 18 18 HIS H H 1 7.06 . . 1 . . . . . . . . 162 1 109 . 1 1 18 18 HIS HA H 1 4.58 . . 1 . . . . . . . . 162 1 110 . 1 1 18 18 HIS HB2 H 1 2.37 . . 2 . . . . . . . . 162 1 111 . 1 1 18 18 HIS HB3 H 1 2.75 . . 2 . . . . . . . . 162 1 112 . 1 1 18 18 HIS HD2 H 1 6.92 . . 1 . . . . . . . . 162 1 113 . 1 1 18 18 HIS HE1 H 1 8.5 . . 1 . . . . . . . . 162 1 114 . 1 1 19 19 GLY H H 1 7.51 . . 1 . . . . . . . . 162 1 115 . 1 1 19 19 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 162 1 116 . 1 1 19 19 GLY HA3 H 1 4.05 . . 2 . . . . . . . . 162 1 117 . 1 1 20 20 THR H H 1 8.4 . . 1 . . . . . . . . 162 1 118 . 1 1 20 20 THR HA H 1 4.54 . . 1 . . . . . . . . 162 1 119 . 1 1 20 20 THR HB H 1 3.96 . . 1 . . . . . . . . 162 1 120 . 1 1 20 20 THR HG21 H 1 1.26 . . 1 . . . . . . . . 162 1 121 . 1 1 20 20 THR HG22 H 1 1.26 . . 1 . . . . . . . . 162 1 122 . 1 1 20 20 THR HG23 H 1 1.26 . . 1 . . . . . . . . 162 1 123 . 1 1 21 21 CYS H H 1 8.91 . . 1 . . . . . . . . 162 1 124 . 1 1 21 21 CYS HA H 1 5.13 . . 1 . . . . . . . . 162 1 125 . 1 1 21 21 CYS HB2 H 1 3.13 . . 2 . . . . . . . . 162 1 126 . 1 1 21 21 CYS HB3 H 1 3.23 . . 2 . . . . . . . . 162 1 127 . 1 1 22 22 ARG H H 1 9.31 . . 1 . . . . . . . . 162 1 128 . 1 1 22 22 ARG HA H 1 4.71 . . 1 . . . . . . . . 162 1 129 . 1 1 22 22 ARG HB2 H 1 1.65 . . 2 . . . . . . . . 162 1 130 . 1 1 22 22 ARG HB3 H 1 1.7 . . 2 . . . . . . . . 162 1 131 . 1 1 22 22 ARG HG2 H 1 1.5 . . 2 . . . . . . . . 162 1 132 . 1 1 22 22 ARG HG3 H 1 1.51 . . 2 . . . . . . . . 162 1 133 . 1 1 22 22 ARG HD2 H 1 3.04 . . 1 . . . . . . . . 162 1 134 . 1 1 22 22 ARG HD3 H 1 3.04 . . 1 . . . . . . . . 162 1 135 . 1 1 22 22 ARG HE H 1 7.03 . . 1 . . . . . . . . 162 1 136 . 1 1 23 23 PHE H H 1 8.88 . . 1 . . . . . . . . 162 1 137 . 1 1 23 23 PHE HA H 1 4.6 . . 1 . . . . . . . . 162 1 138 . 1 1 23 23 PHE HB2 H 1 2.82 . . 2 . . . . . . . . 162 1 139 . 1 1 23 23 PHE HB3 H 1 2.97 . . 2 . . . . . . . . 162 1 140 . 1 1 23 23 PHE HD1 H 1 6.92 . . 1 . . . . . . . . 162 1 141 . 1 1 23 23 PHE HD2 H 1 6.92 . . 1 . . . . . . . . 162 1 142 . 1 1 23 23 PHE HE1 H 1 7.17 . . 1 . . . . . . . . 162 1 143 . 1 1 23 23 PHE HE2 H 1 7.17 . . 1 . . . . . . . . 162 1 144 . 1 1 23 23 PHE HZ H 1 7.16 . . 1 . . . . . . . . 162 1 145 . 1 1 24 24 LEU H H 1 8.19 . . 1 . . . . . . . . 162 1 146 . 1 1 24 24 LEU HA H 1 4.49 . . 1 . . . . . . . . 162 1 147 . 1 1 24 24 LEU HB2 H 1 1.47 . . 2 . . . . . . . . 162 1 148 . 1 1 24 24 LEU HB3 H 1 1.77 . . 2 . . . . . . . . 162 1 149 . 1 1 24 24 LEU HG H 1 1.58 . . 1 . . . . . . . . 162 1 150 . 1 1 24 24 LEU HD11 H 1 .75 . . 2 . . . . . . . . 162 1 151 . 1 1 24 24 LEU HD12 H 1 .75 . . 2 . . . . . . . . 162 1 152 . 1 1 24 24 LEU HD13 H 1 .75 . . 2 . . . . . . . . 162 1 153 . 1 1 24 24 LEU HD21 H 1 .79 . . 2 . . . . . . . . 162 1 154 . 1 1 24 24 LEU HD22 H 1 .79 . . 2 . . . . . . . . 162 1 155 . 1 1 24 24 LEU HD23 H 1 .79 . . 2 . . . . . . . . 162 1 156 . 1 1 25 25 VAL H H 1 8.07 . . 1 . . . . . . . . 162 1 157 . 1 1 25 25 VAL HA H 1 3.66 . . 1 . . . . . . . . 162 1 158 . 1 1 25 25 VAL HB H 1 2.08 . . 1 . . . . . . . . 162 1 159 . 1 1 25 25 VAL HG11 H 1 1.02 . . 2 . . . . . . . . 162 1 160 . 1 1 25 25 VAL HG12 H 1 1.02 . . 2 . . . . . . . . 162 1 161 . 1 1 25 25 VAL HG13 H 1 1.02 . . 2 . . . . . . . . 162 1 162 . 1 1 25 25 VAL HG21 H 1 1.1 . . 2 . . . . . . . . 162 1 163 . 1 1 25 25 VAL HG22 H 1 1.1 . . 2 . . . . . . . . 162 1 164 . 1 1 25 25 VAL HG23 H 1 1.1 . . 2 . . . . . . . . 162 1 165 . 1 1 26 26 GLN H H 1 8.72 . . 1 . . . . . . . . 162 1 166 . 1 1 26 26 GLN HA H 1 4.13 . . 1 . . . . . . . . 162 1 167 . 1 1 26 26 GLN HB2 H 1 2.08 . . 1 . . . . . . . . 162 1 168 . 1 1 26 26 GLN HB3 H 1 2.08 . . 1 . . . . . . . . 162 1 169 . 1 1 26 26 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 162 1 170 . 1 1 26 26 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 162 1 171 . 1 1 26 26 GLN HE21 H 1 6.82 . . 2 . . . . . . . . 162 1 172 . 1 1 26 26 GLN HE22 H 1 7.55 . . 2 . . . . . . . . 162 1 173 . 1 1 27 27 GLU H H 1 7.47 . . 1 . . . . . . . . 162 1 174 . 1 1 27 27 GLU HA H 1 4.3 . . 1 . . . . . . . . 162 1 175 . 1 1 27 27 GLU HB2 H 1 1.74 . . 2 . . . . . . . . 162 1 176 . 1 1 27 27 GLU HB3 H 1 2.14 . . 2 . . . . . . . . 162 1 177 . 1 1 27 27 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 162 1 178 . 1 1 27 27 GLU HG3 H 1 2.36 . . 2 . . . . . . . . 162 1 179 . 1 1 28 28 ASP H H 1 8.01 . . 1 . . . . . . . . 162 1 180 . 1 1 28 28 ASP HA H 1 4.28 . . 1 . . . . . . . . 162 1 181 . 1 1 28 28 ASP HB2 H 1 2.63 . . 2 . . . . . . . . 162 1 182 . 1 1 28 28 ASP HB3 H 1 3.21 . . 2 . . . . . . . . 162 1 183 . 1 1 29 29 LYS H H 1 7.04 . . 1 . . . . . . . . 162 1 184 . 1 1 29 29 LYS HA H 1 4.77 . . 1 . . . . . . . . 162 1 185 . 1 1 29 29 LYS HB2 H 1 1.61 . . 2 . . . . . . . . 162 1 186 . 1 1 29 29 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 162 1 187 . 1 1 29 29 LYS HG2 H 1 1.29 . . 2 . . . . . . . . 162 1 188 . 1 1 29 29 LYS HG3 H 1 1.3 . . 2 . . . . . . . . 162 1 189 . 1 1 29 29 LYS HD2 H 1 1.63 . . 2 . . . . . . . . 162 1 190 . 1 1 29 29 LYS HD3 H 1 1.67 . . 2 . . . . . . . . 162 1 191 . 1 1 29 29 LYS HE2 H 1 2.98 . . 1 . . . . . . . . 162 1 192 . 1 1 29 29 LYS HE3 H 1 2.98 . . 1 . . . . . . . . 162 1 193 . 1 1 30 30 PRO HA H 1 4.79 . . 1 . . . . . . . . 162 1 194 . 1 1 30 30 PRO HB2 H 1 1.7 . . 2 . . . . . . . . 162 1 195 . 1 1 30 30 PRO HB3 H 1 1.93 . . 2 . . . . . . . . 162 1 196 . 1 1 30 30 PRO HG2 H 1 1.64 . . 2 . . . . . . . . 162 1 197 . 1 1 30 30 PRO HG3 H 1 1.7 . . 2 . . . . . . . . 162 1 198 . 1 1 30 30 PRO HD2 H 1 3.63 . . 2 . . . . . . . . 162 1 199 . 1 1 30 30 PRO HD3 H 1 3.64 . . 2 . . . . . . . . 162 1 200 . 1 1 31 31 ALA H H 1 8.77 . . 1 . . . . . . . . 162 1 201 . 1 1 31 31 ALA HA H 1 4.7 . . 1 . . . . . . . . 162 1 202 . 1 1 31 31 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 162 1 203 . 1 1 31 31 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 162 1 204 . 1 1 31 31 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 162 1 205 . 1 1 32 32 CYS H H 1 8.68 . . 1 . . . . . . . . 162 1 206 . 1 1 32 32 CYS HA H 1 5.18 . . 1 . . . . . . . . 162 1 207 . 1 1 32 32 CYS HB2 H 1 2.71 . . 2 . . . . . . . . 162 1 208 . 1 1 32 32 CYS HB3 H 1 2.82 . . 2 . . . . . . . . 162 1 209 . 1 1 33 33 VAL H H 1 8.98 . . 1 . . . . . . . . 162 1 210 . 1 1 33 33 VAL HA H 1 4.25 . . 1 . . . . . . . . 162 1 211 . 1 1 33 33 VAL HB H 1 2.03 . . 1 . . . . . . . . 162 1 212 . 1 1 33 33 VAL HG11 H 1 .91 . . 2 . . . . . . . . 162 1 213 . 1 1 33 33 VAL HG12 H 1 .91 . . 2 . . . . . . . . 162 1 214 . 1 1 33 33 VAL HG13 H 1 .91 . . 2 . . . . . . . . 162 1 215 . 1 1 33 33 VAL HG21 H 1 .95 . . 2 . . . . . . . . 162 1 216 . 1 1 33 33 VAL HG22 H 1 .95 . . 2 . . . . . . . . 162 1 217 . 1 1 33 33 VAL HG23 H 1 .95 . . 2 . . . . . . . . 162 1 218 . 1 1 34 34 CYS H H 1 9.07 . . 1 . . . . . . . . 162 1 219 . 1 1 34 34 CYS HA H 1 5.05 . . 1 . . . . . . . . 162 1 220 . 1 1 34 34 CYS HB2 H 1 2.77 . . 2 . . . . . . . . 162 1 221 . 1 1 34 34 CYS HB3 H 1 3.44 . . 2 . . . . . . . . 162 1 222 . 1 1 35 35 HIS H H 1 8.71 . . 1 . . . . . . . . 162 1 223 . 1 1 35 35 HIS HA H 1 4.79 . . 1 . . . . . . . . 162 1 224 . 1 1 35 35 HIS HB2 H 1 3.07 . . 2 . . . . . . . . 162 1 225 . 1 1 35 35 HIS HB3 H 1 3.38 . . 2 . . . . . . . . 162 1 226 . 1 1 35 35 HIS HD2 H 1 7.33 . . 1 . . . . . . . . 162 1 227 . 1 1 35 35 HIS HE1 H 1 8.66 . . 1 . . . . . . . . 162 1 228 . 1 1 36 36 SER H H 1 8.55 . . 1 . . . . . . . . 162 1 229 . 1 1 36 36 SER HA H 1 4.3 . . 1 . . . . . . . . 162 1 230 . 1 1 36 36 SER HB2 H 1 3.91 . . 1 . . . . . . . . 162 1 231 . 1 1 36 36 SER HB3 H 1 3.91 . . 1 . . . . . . . . 162 1 232 . 1 1 37 37 GLY H H 1 8.8 . . 1 . . . . . . . . 162 1 233 . 1 1 37 37 GLY HA2 H 1 3.59 . . 2 . . . . . . . . 162 1 234 . 1 1 37 37 GLY HA3 H 1 4.17 . . 2 . . . . . . . . 162 1 235 . 1 1 38 38 TYR H H 1 7.94 . . 1 . . . . . . . . 162 1 236 . 1 1 38 38 TYR HA H 1 5.2 . . 1 . . . . . . . . 162 1 237 . 1 1 38 38 TYR HB2 H 1 2.76 . . 2 . . . . . . . . 162 1 238 . 1 1 38 38 TYR HB3 H 1 2.92 . . 2 . . . . . . . . 162 1 239 . 1 1 38 38 TYR HD1 H 1 6.7 . . 1 . . . . . . . . 162 1 240 . 1 1 38 38 TYR HD2 H 1 6.7 . . 1 . . . . . . . . 162 1 241 . 1 1 38 38 TYR HE1 H 1 6.42 . . 1 . . . . . . . . 162 1 242 . 1 1 38 38 TYR HE2 H 1 6.42 . . 1 . . . . . . . . 162 1 243 . 1 1 39 39 VAL H H 1 9.05 . . 1 . . . . . . . . 162 1 244 . 1 1 39 39 VAL HA H 1 4.82 . . 1 . . . . . . . . 162 1 245 . 1 1 39 39 VAL HB H 1 2.26 . . 1 . . . . . . . . 162 1 246 . 1 1 39 39 VAL HG11 H 1 .83 . . 2 . . . . . . . . 162 1 247 . 1 1 39 39 VAL HG12 H 1 .83 . . 2 . . . . . . . . 162 1 248 . 1 1 39 39 VAL HG13 H 1 .83 . . 2 . . . . . . . . 162 1 249 . 1 1 39 39 VAL HG21 H 1 .88 . . 2 . . . . . . . . 162 1 250 . 1 1 39 39 VAL HG22 H 1 .88 . . 2 . . . . . . . . 162 1 251 . 1 1 39 39 VAL HG23 H 1 .88 . . 2 . . . . . . . . 162 1 252 . 1 1 40 40 GLY H H 1 8.09 . . 1 . . . . . . . . 162 1 253 . 1 1 40 40 GLY HA2 H 1 3.89 . . 2 . . . . . . . . 162 1 254 . 1 1 40 40 GLY HA3 H 1 5 . . 2 . . . . . . . . 162 1 255 . 1 1 41 41 ALA H H 1 9.1 . . 1 . . . . . . . . 162 1 256 . 1 1 41 41 ALA HA H 1 4.19 . . 1 . . . . . . . . 162 1 257 . 1 1 41 41 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 162 1 258 . 1 1 41 41 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 162 1 259 . 1 1 41 41 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 162 1 260 . 1 1 42 42 ARG H H 1 8.71 . . 1 . . . . . . . . 162 1 261 . 1 1 42 42 ARG HA H 1 4.79 . . 1 . . . . . . . . 162 1 262 . 1 1 42 42 ARG HB2 H 1 1.48 . . 2 . . . . . . . . 162 1 263 . 1 1 42 42 ARG HB3 H 1 2.27 . . 2 . . . . . . . . 162 1 264 . 1 1 42 42 ARG HG2 H 1 1.14 . . 2 . . . . . . . . 162 1 265 . 1 1 42 42 ARG HG3 H 1 1.48 . . 2 . . . . . . . . 162 1 266 . 1 1 42 42 ARG HD2 H 1 3 . . 1 . . . . . . . . 162 1 267 . 1 1 42 42 ARG HD3 H 1 3 . . 1 . . . . . . . . 162 1 268 . 1 1 42 42 ARG HE H 1 7.04 . . 1 . . . . . . . . 162 1 269 . 1 1 43 43 CYS H H 1 8.13 . . 1 . . . . . . . . 162 1 270 . 1 1 43 43 CYS HA H 1 4.05 . . 1 . . . . . . . . 162 1 271 . 1 1 43 43 CYS HB2 H 1 2.65 . . 2 . . . . . . . . 162 1 272 . 1 1 43 43 CYS HB3 H 1 2.94 . . 2 . . . . . . . . 162 1 273 . 1 1 44 44 GLU H H 1 9.43 . . 1 . . . . . . . . 162 1 274 . 1 1 44 44 GLU HA H 1 4.36 . . 1 . . . . . . . . 162 1 275 . 1 1 44 44 GLU HB2 H 1 1.78 . . 2 . . . . . . . . 162 1 276 . 1 1 44 44 GLU HB3 H 1 1.82 . . 2 . . . . . . . . 162 1 277 . 1 1 44 44 GLU HG2 H 1 2.08 . . 1 . . . . . . . . 162 1 278 . 1 1 44 44 GLU HG3 H 1 2.08 . . 1 . . . . . . . . 162 1 279 . 1 1 45 45 HIS H H 1 8.63 . . 1 . . . . . . . . 162 1 280 . 1 1 45 45 HIS HA H 1 5.11 . . 1 . . . . . . . . 162 1 281 . 1 1 45 45 HIS HB2 H 1 3.12 . . 2 . . . . . . . . 162 1 282 . 1 1 45 45 HIS HB3 H 1 3.24 . . 2 . . . . . . . . 162 1 283 . 1 1 45 45 HIS HD2 H 1 7.2 . . 1 . . . . . . . . 162 1 284 . 1 1 45 45 HIS HE1 H 1 8.58 . . 1 . . . . . . . . 162 1 285 . 1 1 46 46 ALA H H 1 8.66 . . 1 . . . . . . . . 162 1 286 . 1 1 46 46 ALA HA H 1 4.2 . . 1 . . . . . . . . 162 1 287 . 1 1 46 46 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 162 1 288 . 1 1 46 46 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 162 1 289 . 1 1 46 46 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 162 1 290 . 1 1 47 47 ASP H H 1 8.16 . . 1 . . . . . . . . 162 1 291 . 1 1 47 47 ASP HA H 1 4.52 . . 1 . . . . . . . . 162 1 292 . 1 1 47 47 ASP HB2 H 1 2.42 . . 2 . . . . . . . . 162 1 293 . 1 1 47 47 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 162 1 294 . 1 1 48 48 LEU H H 1 8.02 . . 1 . . . . . . . . 162 1 295 . 1 1 48 48 LEU HA H 1 4.28 . . 1 . . . . . . . . 162 1 296 . 1 1 48 48 LEU HB2 H 1 1.58 . . 1 . . . . . . . . 162 1 297 . 1 1 48 48 LEU HB3 H 1 1.58 . . 1 . . . . . . . . 162 1 298 . 1 1 48 48 LEU HG H 1 1.55 . . 1 . . . . . . . . 162 1 299 . 1 1 48 48 LEU HD11 H 1 .83 . . 2 . . . . . . . . 162 1 300 . 1 1 48 48 LEU HD12 H 1 .83 . . 2 . . . . . . . . 162 1 301 . 1 1 48 48 LEU HD13 H 1 .83 . . 2 . . . . . . . . 162 1 302 . 1 1 48 48 LEU HD21 H 1 .89 . . 2 . . . . . . . . 162 1 303 . 1 1 48 48 LEU HD22 H 1 .89 . . 2 . . . . . . . . 162 1 304 . 1 1 48 48 LEU HD23 H 1 .89 . . 2 . . . . . . . . 162 1 305 . 1 1 49 49 LEU H H 1 8.05 . . 1 . . . . . . . . 162 1 306 . 1 1 49 49 LEU HA H 1 4.34 . . 1 . . . . . . . . 162 1 307 . 1 1 49 49 LEU HB2 H 1 1.61 . . 2 . . . . . . . . 162 1 308 . 1 1 49 49 LEU HB3 H 1 1.63 . . 2 . . . . . . . . 162 1 309 . 1 1 49 49 LEU HG H 1 1.58 . . 1 . . . . . . . . 162 1 310 . 1 1 49 49 LEU HD11 H 1 .84 . . 2 . . . . . . . . 162 1 311 . 1 1 49 49 LEU HD12 H 1 .84 . . 2 . . . . . . . . 162 1 312 . 1 1 49 49 LEU HD13 H 1 .84 . . 2 . . . . . . . . 162 1 313 . 1 1 49 49 LEU HD21 H 1 .9 . . 2 . . . . . . . . 162 1 314 . 1 1 49 49 LEU HD22 H 1 .9 . . 2 . . . . . . . . 162 1 315 . 1 1 49 49 LEU HD23 H 1 .9 . . 2 . . . . . . . . 162 1 316 . 1 1 50 50 ALA H H 1 7.74 . . 1 . . . . . . . . 162 1 317 . 1 1 50 50 ALA HA H 1 4.17 . . 1 . . . . . . . . 162 1 318 . 1 1 50 50 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 162 1 319 . 1 1 50 50 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 162 1 320 . 1 1 50 50 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 162 1 stop_ save_