data_5210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5210 _Entry.Title ; NMR Solution Structure of sTva47, the Viral-Binding Domain of Tva ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-11-15 _Entry.Accession_date 2001-11-15 _Entry.Last_release_date 2002-02-05 _Entry.Original_release_date 2002-02-05 _Entry.Origination author _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 M. Tonelli . . . 5210 2 R. Peters . J. . 5210 3 T. James . L. . 5210 4 D. Agard . A. . 5210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 5210 '15N chemical shifts' 44 5210 '1H chemical shifts' 245 5210 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 1 . . 2002-02-05 2001-11-15 original author . 5210 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1K7B 'BMRB Entry Tracking System' 5210 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5210 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11768384 _Citation.Full_citation . _Citation.Title ; The Solution Structure of the Viral-Binding Domain of Tva, the Cellular Receptor for Subgroup A Avian Leukosis and Sarcoma Virus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 509 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 161 _Citation.Page_last 168 _Citation.Year 2001 _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 M. Tonelli . . . 5210 1 2 R. Peters . J. . 5210 1 3 T. James . L. . 5210 1 4 D. Agard . A. . 5210 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 helix' 5210 1 'beta hairpin' 5210 1 'calcium binding' 5210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_sTva47 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_sTva47 _Assembly.Entry_ID 5210 _Assembly.ID 1 _Assembly.Name 'subgroup A Rous Sarcoma virus receptors PG800 and PG950' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5210 1 stop_ 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 'subgroup A Rous Sarcoma virus receptors' 1 $sTva47 . . . native . . . . . 5210 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 7 7 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 5210 1 2 disulfide single . 1 . . CYS 14 14 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 5210 1 3 disulfide single . 1 . . CYS 31 31 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . 5210 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1K7B . . . . . . 5210 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID sTva47 abbreviation 5210 1 'subgroup A Rous Sarcoma virus receptors PG800 and PG950' system 5210 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; This molecule (sTva47) represent only a portion of the extracellular domain of the receptor called Tva that binds to the envelope glycoprotein of subgroup A Avian Leukosis and Sarcoma virus. ; 5210 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sTva47 _Entity.Sf_category entity _Entity.Sf_framecode sTva47 _Entity.Entry_ID 5210 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'subgroup A Rous Sarcoma virus receptors' _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 ; ISEFGSCPPGQFRCSEPPGA HGECYPQDWLCDGHPDCDDG RDEWGCG ; _Entity.Polymer_seq_one_letter_code ; ISEFGSCPPGQFRCSEPPGA HGECYPQDWLCDGHPDCDDG RDEWGCG ; _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 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _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 2015-01-28 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 1JRF . "Nmr Solution Structure Of The Viral Receptor Domain Of Tva" . . . . . 87.23 47 100.00 100.00 1.77e-20 . . . . 5210 1 2 no PDB 1K7B . "Nmr Solution Structure Of Stva47, The Viral-Binding Domain Of Tva" . . . . . 100.00 47 100.00 100.00 2.09e-24 . . . . 5210 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID sTva47 abbreviation 5210 1 'subgroup A Rous Sarcoma virus receptors' common 5210 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 -5 ILE . 5210 1 2 -4 SER . 5210 1 3 -3 GLU . 5210 1 4 -2 PHE . 5210 1 5 -1 GLY . 5210 1 6 10 SER . 5210 1 7 11 CYS . 5210 1 8 12 PRO . 5210 1 9 13 PRO . 5210 1 10 14 GLY . 5210 1 11 15 GLN . 5210 1 12 16 PHE . 5210 1 13 17 ARG . 5210 1 14 18 CYS . 5210 1 15 19 SER . 5210 1 16 20 GLU . 5210 1 17 21 PRO . 5210 1 18 22 PRO . 5210 1 19 23 GLY . 5210 1 20 24 ALA . 5210 1 21 25 HIS . 5210 1 22 26 GLY . 5210 1 23 27 GLU . 5210 1 24 28 CYS . 5210 1 25 29 TYR . 5210 1 26 30 PRO . 5210 1 27 31 GLN . 5210 1 28 32 ASP . 5210 1 29 33 TRP . 5210 1 30 34 LEU . 5210 1 31 35 CYS . 5210 1 32 36 ASP . 5210 1 33 37 GLY . 5210 1 34 38 HIS . 5210 1 35 39 PRO . 5210 1 36 40 ASP . 5210 1 37 41 CYS . 5210 1 38 42 ASP . 5210 1 39 43 ASP . 5210 1 40 44 GLY . 5210 1 41 45 ARG . 5210 1 42 46 ASP . 5210 1 43 47 GLU . 5210 1 44 48 TRP . 5210 1 45 49 GLY . 5210 1 46 50 CYS . 5210 1 47 51 GLY . 5210 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 . ILE 1 1 5210 1 . SER 2 2 5210 1 . GLU 3 3 5210 1 . PHE 4 4 5210 1 . GLY 5 5 5210 1 . SER 6 6 5210 1 . CYS 7 7 5210 1 . PRO 8 8 5210 1 . PRO 9 9 5210 1 . GLY 10 10 5210 1 . GLN 11 11 5210 1 . PHE 12 12 5210 1 . ARG 13 13 5210 1 . CYS 14 14 5210 1 . SER 15 15 5210 1 . GLU 16 16 5210 1 . PRO 17 17 5210 1 . PRO 18 18 5210 1 . GLY 19 19 5210 1 . ALA 20 20 5210 1 . HIS 21 21 5210 1 . GLY 22 22 5210 1 . GLU 23 23 5210 1 . CYS 24 24 5210 1 . TYR 25 25 5210 1 . PRO 26 26 5210 1 . GLN 27 27 5210 1 . ASP 28 28 5210 1 . TRP 29 29 5210 1 . LEU 30 30 5210 1 . CYS 31 31 5210 1 . ASP 32 32 5210 1 . GLY 33 33 5210 1 . HIS 34 34 5210 1 . PRO 35 35 5210 1 . ASP 36 36 5210 1 . CYS 37 37 5210 1 . ASP 38 38 5210 1 . ASP 39 39 5210 1 . GLY 40 40 5210 1 . ARG 41 41 5210 1 . ASP 42 42 5210 1 . GLU 43 43 5210 1 . TRP 44 44 5210 1 . GLY 45 45 5210 1 . CYS 46 46 5210 1 . GLY 47 47 5210 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 5210 _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 $sTva47 . 9008 . . Callipepla Quail . . Eukaryota Metazoa Callipepla . . . . . . . . . . . . . . . . . . . . . . 5210 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 5210 _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 $sTva47 . 'recombinant technology' . 'E. coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 5210 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5210 _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 . 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 'subgroup A Rous Sarcoma virus receptors' '[U-15N; U-13C]' . . 1 $sTva47 . . 2 . . mM . . . . 5210 1 2 'sodium acetate' [U-2H] . . . . . . 50 . . mM . . . . 5210 1 3 'calcium cloride' . . . . . . . 5 . . mM . . . . 5210 1 4 D2O . . . . . . . 10 . . % . . . . 5210 1 5 H2O . . . . . . . 90 . . % . . . . 5210 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5210 _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' 0.065 . M 5210 1 pH 5.5 . n/a 5210 1 pressure 1 . atm 5210 1 temperature 313 . K 5210 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5210 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1 _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5210 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5210 _Software.ID 2 _Software.Name NMRPipe _Software.Version sgi6x _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5210 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5210 _Software.ID 3 _Software.Name SPARKY _Software.Version 3 _Software.Details Goddard loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5210 3 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5210 _Software.ID 4 _Software.Name DYANA _Software.Version 1.5 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5210 4 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5210 _Software.ID 5 _Software.Name AMBER _Software.Version 6.0 _Software.Details Kollman loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5210 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5210 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5210 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5210 _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 NMR_spectrometer_1 Varian UnityPlus . 600 . . . 5210 1 2 NMR_spectrometer_2 Bruker DMX . 600 . . . 5210 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 5210 _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 '3D 15N-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5210 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 5210 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5210 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5210 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5210 _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 13 H2O protons . . . . ppm 4.895 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5210 1 H 1 H2O protons . . . . ppm 4.895 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5210 1 N 15 H2O protons . . . . ppm 4.895 internal indirect 0.10139118 . . . 1 $entry_citation . . 1 $entry_citation 5210 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5210 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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_1 . 5210 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 ILE CA C 13 61.116 0.025 . 1 . . . . . . . . 5210 1 2 . 1 1 1 1 ILE CB C 13 39.706 0.029 . 1 . . . . . . . . 5210 1 3 . 1 1 1 1 ILE CD1 C 13 13.887 0.050 . 1 . . . . . . . . 5210 1 4 . 1 1 1 1 ILE CG1 C 13 27.346 0.030 . 1 . . . . . . . . 5210 1 5 . 1 1 1 1 ILE CG2 C 13 17.440 0.016 . 1 . . . . . . . . 5210 1 6 . 1 1 1 1 ILE HA H 1 3.929 0.006 . 1 . . . . . . . . 5210 1 7 . 1 1 1 1 ILE HB H 1 1.991 0.008 . 1 . . . . . . . . 5210 1 8 . 1 1 1 1 ILE HD11 H 1 0.939 0.009 . 1 . . . . . . . . 5210 1 9 . 1 1 1 1 ILE HD12 H 1 0.939 0.009 . 1 . . . . . . . . 5210 1 10 . 1 1 1 1 ILE HD13 H 1 0.939 0.009 . 1 . . . . . . . . 5210 1 11 . 1 1 1 1 ILE HG12 H 1 1.526 0.007 . 2 . . . . . . . . 5210 1 12 . 1 1 1 1 ILE HG13 H 1 1.259 0.004 . 2 . . . . . . . . 5210 1 13 . 1 1 1 1 ILE HG21 H 1 1.007 0.013 . 1 . . . . . . . . 5210 1 14 . 1 1 1 1 ILE HG22 H 1 1.007 0.013 . 1 . . . . . . . . 5210 1 15 . 1 1 1 1 ILE HG23 H 1 1.007 0.013 . 1 . . . . . . . . 5210 1 16 . 1 1 2 2 SER CA C 13 58.776 0.024 . 1 . . . . . . . . 5210 1 17 . 1 1 2 2 SER CB C 13 64.402 0.028 . 1 . . . . . . . . 5210 1 18 . 1 1 2 2 SER H H 1 8.762 0.002 . 1 . . . . . . . . 5210 1 19 . 1 1 2 2 SER HA H 1 4.523 0.009 . 1 . . . . . . . . 5210 1 20 . 1 1 2 2 SER HB2 H 1 3.847 0.011 . 2 . . . . . . . . 5210 1 21 . 1 1 2 2 SER N N 15 120.294 0.007 . 1 . . . . . . . . 5210 1 22 . 1 1 3 3 GLU N N 15 123.909 0.025 . 1 . . . . . . . . 5210 1 23 . 1 1 3 3 GLU H H 1 8.706 0.005 . 1 . . . . . . . . 5210 1 24 . 1 1 3 3 GLU CA C 13 57.342 0.032 . 1 . . . . . . . . 5210 1 25 . 1 1 3 3 GLU CB C 13 30.786 0.041 . 1 . . . . . . . . 5210 1 26 . 1 1 3 3 GLU CG C 13 36.475 0.065 . 1 . . . . . . . . 5210 1 27 . 1 1 3 3 GLU HA H 1 4.243 0.012 . 1 . . . . . . . . 5210 1 28 . 1 1 3 3 GLU HB2 H 1 1.880 0.005 . 2 . . . . . . . . 5210 1 29 . 1 1 3 3 GLU HG2 H 1 2.101 0.005 . 2 . . . . . . . . 5210 1 30 . 1 1 4 4 PHE H H 1 8.444 0.002 . 1 . . . . . . . . 5210 1 31 . 1 1 4 4 PHE N N 15 120.922 0.029 . 1 . . . . . . . . 5210 1 32 . 1 1 4 4 PHE CA C 13 58.366 0.050 . 1 . . . . . . . . 5210 1 33 . 1 1 4 4 PHE CB C 13 40.176 0.026 . 1 . . . . . . . . 5210 1 34 . 1 1 4 4 PHE CD1 C 13 131.798 0.047 . 3 . . . . . . . . 5210 1 35 . 1 1 4 4 PHE CE1 C 13 129.965 0.000 . 3 . . . . . . . . 5210 1 36 . 1 1 4 4 PHE HA H 1 4.662 0.008 . 1 . . . . . . . . 5210 1 37 . 1 1 4 4 PHE HB2 H 1 3.220 0.007 . 2 . . . . . . . . 5210 1 38 . 1 1 4 4 PHE HB3 H 1 2.978 0.009 . 2 . . . . . . . . 5210 1 39 . 1 1 4 4 PHE HD2 H 1 7.249 0.008 . 3 . . . . . . . . 5210 1 40 . 1 1 4 4 PHE HE2 H 1 7.274 0.004 . 3 . . . . . . . . 5210 1 41 . 1 1 5 5 GLY CA C 13 45.779 0.087 . 1 . . . . . . . . 5210 1 42 . 1 1 5 5 GLY H H 1 8.410 0.006 . 1 . . . . . . . . 5210 1 43 . 1 1 5 5 GLY HA2 H 1 3.954 0.010 . 2 . . . . . . . . 5210 1 44 . 1 1 5 5 GLY N N 15 110.673 0.050 . 1 . . . . . . . . 5210 1 45 . 1 1 6 6 SER CA C 13 59.030 0.027 . 1 . . . . . . . . 5210 1 46 . 1 1 6 6 SER CB C 13 64.714 0.036 . 1 . . . . . . . . 5210 1 47 . 1 1 6 6 SER H H 1 8.291 0.008 . 1 . . . . . . . . 5210 1 48 . 1 1 6 6 SER HA H 1 4.481 0.006 . 1 . . . . . . . . 5210 1 49 . 1 1 6 6 SER HB2 H 1 3.911 0.001 . 2 . . . . . . . . 5210 1 50 . 1 1 6 6 SER N N 15 116.126 0.028 . 1 . . . . . . . . 5210 1 51 . 1 1 7 7 CYS CA C 13 53.932 0.002 . 1 . . . . . . . . 5210 1 52 . 1 1 7 7 CYS CB C 13 40.259 0.029 . 1 . . . . . . . . 5210 1 53 . 1 1 7 7 CYS H H 1 8.654 0.006 . 1 . . . . . . . . 5210 1 54 . 1 1 7 7 CYS HA H 1 4.999 0.004 . 1 . . . . . . . . 5210 1 55 . 1 1 7 7 CYS HB2 H 1 2.878 0.005 . 2 . . . . . . . . 5210 1 56 . 1 1 7 7 CYS HB3 H 1 2.534 0.007 . 2 . . . . . . . . 5210 1 57 . 1 1 7 7 CYS N N 15 121.168 0.024 . 1 . . . . . . . . 5210 1 58 . 1 1 8 8 PRO CA C 13 62.589 0.036 . 1 . . . . . . . . 5210 1 59 . 1 1 8 8 PRO CB C 13 31.139 0.020 . 1 . . . . . . . . 5210 1 60 . 1 1 8 8 PRO CD C 13 51.065 0.045 . 1 . . . . . . . . 5210 1 61 . 1 1 8 8 PRO CG C 13 28.489 0.015 . 1 . . . . . . . . 5210 1 62 . 1 1 8 8 PRO HA H 1 4.664 0.004 . 1 . . . . . . . . 5210 1 63 . 1 1 8 8 PRO HB2 H 1 2.422 0.010 . 2 . . . . . . . . 5210 1 64 . 1 1 8 8 PRO HB3 H 1 1.592 0.006 . 2 . . . . . . . . 5210 1 65 . 1 1 8 8 PRO HD2 H 1 3.869 0.007 . 2 . . . . . . . . 5210 1 66 . 1 1 8 8 PRO HD3 H 1 3.371 0.006 . 2 . . . . . . . . 5210 1 67 . 1 1 8 8 PRO HG2 H 1 1.917 0.007 . 2 . . . . . . . . 5210 1 68 . 1 1 9 9 PRO CA C 13 64.416 0.065 . 1 . . . . . . . . 5210 1 69 . 1 1 9 9 PRO CB C 13 32.269 0.038 . 1 . . . . . . . . 5210 1 70 . 1 1 9 9 PRO CD C 13 50.844 0.060 . 1 . . . . . . . . 5210 1 71 . 1 1 9 9 PRO CG C 13 28.479 0.049 . 1 . . . . . . . . 5210 1 72 . 1 1 9 9 PRO HA H 1 4.356 0.005 . 1 . . . . . . . . 5210 1 73 . 1 1 9 9 PRO HB2 H 1 2.346 0.009 . 2 . . . . . . . . 5210 1 74 . 1 1 9 9 PRO HB3 H 1 1.883 0.007 . 2 . . . . . . . . 5210 1 75 . 1 1 9 9 PRO HD2 H 1 3.842 0.007 . 2 . . . . . . . . 5210 1 76 . 1 1 9 9 PRO HD3 H 1 3.560 0.006 . 2 . . . . . . . . 5210 1 77 . 1 1 9 9 PRO HG2 H 1 2.144 0.004 . 2 . . . . . . . . 5210 1 78 . 1 1 9 9 PRO HG3 H 1 2.044 0.008 . 2 . . . . . . . . 5210 1 79 . 1 1 10 10 GLY CA C 13 45.877 0.046 . 1 . . . . . . . . 5210 1 80 . 1 1 10 10 GLY H H 1 8.939 0.005 . 1 . . . . . . . . 5210 1 81 . 1 1 10 10 GLY HA2 H 1 4.281 0.008 . 2 . . . . . . . . 5210 1 82 . 1 1 10 10 GLY HA3 H 1 3.723 0.009 . 2 . . . . . . . . 5210 1 83 . 1 1 10 10 GLY N N 15 111.888 0.035 . 1 . . . . . . . . 5210 1 84 . 1 1 11 11 GLN CA C 13 55.536 0.030 . 1 . . . . . . . . 5210 1 85 . 1 1 11 11 GLN CB C 13 32.828 0.051 . 1 . . . . . . . . 5210 1 86 . 1 1 11 11 GLN CG C 13 34.506 0.033 . 1 . . . . . . . . 5210 1 87 . 1 1 11 11 GLN H H 1 7.884 0.006 . 1 . . . . . . . . 5210 1 88 . 1 1 11 11 GLN HA H 1 5.276 0.007 . 1 . . . . . . . . 5210 1 89 . 1 1 11 11 GLN HB2 H 1 1.966 0.008 . 2 . . . . . . . . 5210 1 90 . 1 1 11 11 GLN HB3 H 1 1.841 0.008 . 2 . . . . . . . . 5210 1 91 . 1 1 11 11 GLN HE21 H 1 7.197 0.004 . 2 . . . . . . . . 5210 1 92 . 1 1 11 11 GLN HE22 H 1 6.456 0.006 . 2 . . . . . . . . 5210 1 93 . 1 1 11 11 GLN HG2 H 1 2.133 0.010 . 2 . . . . . . . . 5210 1 94 . 1 1 11 11 GLN HG3 H 1 1.954 0.009 . 2 . . . . . . . . 5210 1 95 . 1 1 11 11 GLN NE2 N 15 108.354 0.062 . 1 . . . . . . . . 5210 1 96 . 1 1 12 12 PHE CA C 13 56.524 0.033 . 1 . . . . . . . . 5210 1 97 . 1 1 12 12 PHE CB C 13 43.453 0.029 . 1 . . . . . . . . 5210 1 98 . 1 1 12 12 PHE CD1 C 13 132.440 0.108 . 3 . . . . . . . . 5210 1 99 . 1 1 12 12 PHE CE1 C 13 131.864 0.156 . 3 . . . . . . . . 5210 1 100 . 1 1 12 12 PHE CZ C 13 128.735 0.052 . 1 . . . . . . . . 5210 1 101 . 1 1 12 12 PHE H H 1 9.419 0.007 . 1 . . . . . . . . 5210 1 102 . 1 1 12 12 PHE HA H 1 5.081 0.008 . 1 . . . . . . . . 5210 1 103 . 1 1 12 12 PHE HB2 H 1 3.160 0.008 . 2 . . . . . . . . 5210 1 104 . 1 1 12 12 PHE HB3 H 1 2.937 0.007 . 2 . . . . . . . . 5210 1 105 . 1 1 12 12 PHE HD2 H 1 6.928 0.011 . 3 . . . . . . . . 5210 1 106 . 1 1 12 12 PHE HE2 H 1 7.327 0.011 . 3 . . . . . . . . 5210 1 107 . 1 1 12 12 PHE HZ H 1 7.108 0.010 . 1 . . . . . . . . 5210 1 108 . 1 1 13 13 ARG CA C 13 54.732 0.037 . 1 . . . . . . . . 5210 1 109 . 1 1 13 13 ARG CB C 13 34.215 0.029 . 1 . . . . . . . . 5210 1 110 . 1 1 13 13 ARG CD C 13 44.363 0.016 . 1 . . . . . . . . 5210 1 111 . 1 1 13 13 ARG CG C 13 28.175 0.046 . 1 . . . . . . . . 5210 1 112 . 1 1 13 13 ARG H H 1 8.517 0.007 . 1 . . . . . . . . 5210 1 113 . 1 1 13 13 ARG HA H 1 4.798 0.004 . 1 . . . . . . . . 5210 1 114 . 1 1 13 13 ARG HB2 H 1 1.832 0.005 . 2 . . . . . . . . 5210 1 115 . 1 1 13 13 ARG HB3 H 1 1.690 0.012 . 2 . . . . . . . . 5210 1 116 . 1 1 13 13 ARG HD2 H 1 3.105 0.006 . 2 . . . . . . . . 5210 1 117 . 1 1 13 13 ARG HE H 1 6.904 0.009 . 1 . . . . . . . . 5210 1 118 . 1 1 13 13 ARG HG2 H 1 1.616 0.013 . 2 . . . . . . . . 5210 1 119 . 1 1 13 13 ARG HH11 H 1 6.826 0.012 . 2 . . . . . . . . 5210 1 120 . 1 1 13 13 ARG HH21 H 1 6.392 0.012 . 2 . . . . . . . . 5210 1 121 . 1 1 13 13 ARG N N 15 118.871 0.051 . 1 . . . . . . . . 5210 1 122 . 1 1 13 13 ARG NE N 15 113.260 0.042 . 1 . . . . . . . . 5210 1 123 . 1 1 14 14 CYS CA C 13 55.675 0.050 . 1 . . . . . . . . 5210 1 124 . 1 1 14 14 CYS CB C 13 39.367 0.032 . 1 . . . . . . . . 5210 1 125 . 1 1 14 14 CYS H H 1 8.766 0.003 . 1 . . . . . . . . 5210 1 126 . 1 1 14 14 CYS HA H 1 4.777 0.007 . 1 . . . . . . . . 5210 1 127 . 1 1 14 14 CYS HB2 H 1 3.710 0.006 . 2 . . . . . . . . 5210 1 128 . 1 1 14 14 CYS HB3 H 1 2.921 0.006 . 2 . . . . . . . . 5210 1 129 . 1 1 14 14 CYS N N 15 121.696 0.078 . 1 . . . . . . . . 5210 1 130 . 1 1 15 15 SER CA C 13 59.584 0.033 . 1 . . . . . . . . 5210 1 131 . 1 1 15 15 SER CB C 13 63.847 0.087 . 1 . . . . . . . . 5210 1 132 . 1 1 15 15 SER H H 1 8.557 0.019 . 1 . . . . . . . . 5210 1 133 . 1 1 15 15 SER HA H 1 4.379 0.005 . 1 . . . . . . . . 5210 1 134 . 1 1 15 15 SER HB2 H 1 3.893 0.010 . 2 . . . . . . . . 5210 1 135 . 1 1 15 15 SER N N 15 115.526 0.131 . 1 . . . . . . . . 5210 1 136 . 1 1 16 16 GLU CA C 13 54.781 0.053 . 1 . . . . . . . . 5210 1 137 . 1 1 16 16 GLU CB C 13 30.917 0.060 . 1 . . . . . . . . 5210 1 138 . 1 1 16 16 GLU CG C 13 36.058 0.104 . 1 . . . . . . . . 5210 1 139 . 1 1 16 16 GLU H H 1 8.496 0.009 . 1 . . . . . . . . 5210 1 140 . 1 1 16 16 GLU HA H 1 4.766 0.006 . 1 . . . . . . . . 5210 1 141 . 1 1 16 16 GLU HB2 H 1 2.095 0.006 . 2 . . . . . . . . 5210 1 142 . 1 1 16 16 GLU HB3 H 1 1.854 0.008 . 2 . . . . . . . . 5210 1 143 . 1 1 16 16 GLU HG2 H 1 2.270 0.006 . 2 . . . . . . . . 5210 1 144 . 1 1 16 16 GLU N N 15 123.886 0.041 . 1 . . . . . . . . 5210 1 145 . 1 1 17 17 PRO CA C 13 62.418 0.025 . 1 . . . . . . . . 5210 1 146 . 1 1 17 17 PRO CB C 13 31.191 0.036 . 1 . . . . . . . . 5210 1 147 . 1 1 17 17 PRO CD C 13 51.133 0.032 . 1 . . . . . . . . 5210 1 148 . 1 1 17 17 PRO CG C 13 27.938 0.047 . 1 . . . . . . . . 5210 1 149 . 1 1 17 17 PRO HA H 1 4.754 0.008 . 1 . . . . . . . . 5210 1 150 . 1 1 17 17 PRO HB2 H 1 2.374 0.007 . 2 . . . . . . . . 5210 1 151 . 1 1 17 17 PRO HB3 H 1 1.905 0.005 . 2 . . . . . . . . 5210 1 152 . 1 1 17 17 PRO HD2 H 1 3.808 0.009 . 2 . . . . . . . . 5210 1 153 . 1 1 17 17 PRO HD3 H 1 3.603 0.006 . 2 . . . . . . . . 5210 1 154 . 1 1 17 17 PRO HG2 H 1 2.008 0.006 . 2 . . . . . . . . 5210 1 155 . 1 1 18 18 PRO CA C 13 64.503 0.051 . 1 . . . . . . . . 5210 1 156 . 1 1 18 18 PRO CB C 13 32.210 0.048 . 1 . . . . . . . . 5210 1 157 . 1 1 18 18 PRO CD C 13 50.891 0.028 . 1 . . . . . . . . 5210 1 158 . 1 1 18 18 PRO CG C 13 28.403 0.002 . 1 . . . . . . . . 5210 1 159 . 1 1 18 18 PRO HA H 1 4.373 0.006 . 1 . . . . . . . . 5210 1 160 . 1 1 18 18 PRO HB2 H 1 2.317 0.009 . 2 . . . . . . . . 5210 1 161 . 1 1 18 18 PRO HB3 H 1 1.910 0.005 . 2 . . . . . . . . 5210 1 162 . 1 1 18 18 PRO HD2 H 1 3.861 0.007 . 2 . . . . . . . . 5210 1 163 . 1 1 18 18 PRO HD3 H 1 3.634 0.006 . 2 . . . . . . . . 5210 1 164 . 1 1 18 18 PRO HG2 H 1 2.141 0.008 . 2 . . . . . . . . 5210 1 165 . 1 1 18 18 PRO HG3 H 1 2.061 0.002 . 2 . . . . . . . . 5210 1 166 . 1 1 19 19 GLY CA C 13 45.931 0.074 . 1 . . . . . . . . 5210 1 167 . 1 1 19 19 GLY H H 1 8.704 0.009 . 1 . . . . . . . . 5210 1 168 . 1 1 19 19 GLY HA2 H 1 4.095 0.010 . 2 . . . . . . . . 5210 1 169 . 1 1 19 19 GLY HA3 H 1 3.773 0.007 . 2 . . . . . . . . 5210 1 170 . 1 1 19 19 GLY N N 15 111.670 0.037 . 1 . . . . . . . . 5210 1 171 . 1 1 20 20 ALA CA C 13 52.561 0.072 . 1 . . . . . . . . 5210 1 172 . 1 1 20 20 ALA CB C 13 20.607 0.020 . 1 . . . . . . . . 5210 1 173 . 1 1 20 20 ALA H H 1 7.896 0.004 . 1 . . . . . . . . 5210 1 174 . 1 1 20 20 ALA HA H 1 4.362 0.004 . 1 . . . . . . . . 5210 1 175 . 1 1 20 20 ALA HB1 H 1 1.375 0.005 . 1 . . . . . . . . 5210 1 176 . 1 1 20 20 ALA HB2 H 1 1.375 0.005 . 1 . . . . . . . . 5210 1 177 . 1 1 20 20 ALA HB3 H 1 1.375 0.005 . 1 . . . . . . . . 5210 1 178 . 1 1 20 20 ALA N N 15 123.238 0.038 . 1 . . . . . . . . 5210 1 179 . 1 1 21 21 HIS CA C 13 55.654 0.047 . 1 . . . . . . . . 5210 1 180 . 1 1 21 21 HIS CB C 13 29.709 0.059 . 1 . . . . . . . . 5210 1 181 . 1 1 21 21 HIS CD2 C 13 120.138 0.010 . 1 . . . . . . . . 5210 1 182 . 1 1 21 21 HIS CE1 C 13 136.716 0.025 . 1 . . . . . . . . 5210 1 183 . 1 1 21 21 HIS H H 1 8.550 0.014 . 1 . . . . . . . . 5210 1 184 . 1 1 21 21 HIS HA H 1 4.749 0.002 . 1 . . . . . . . . 5210 1 185 . 1 1 21 21 HIS HB2 H 1 3.198 0.004 . 2 . . . . . . . . 5210 1 186 . 1 1 21 21 HIS HB3 H 1 3.119 0.003 . 2 . . . . . . . . 5210 1 187 . 1 1 21 21 HIS HD2 H 1 7.232 0.013 . 2 . . . . . . . . 5210 1 188 . 1 1 21 21 HIS HE1 H 1 8.515 0.001 . 1 . . . . . . . . 5210 1 189 . 1 1 21 21 HIS N N 15 117.112 0.045 . 1 . . . . . . . . 5210 1 190 . 1 1 22 22 GLY CA C 13 45.549 0.049 . 1 . . . . . . . . 5210 1 191 . 1 1 22 22 GLY H H 1 8.807 0.009 . 1 . . . . . . . . 5210 1 192 . 1 1 22 22 GLY HA2 H 1 4.110 0.006 . 2 . . . . . . . . 5210 1 193 . 1 1 22 22 GLY HA3 H 1 3.788 0.007 . 2 . . . . . . . . 5210 1 194 . 1 1 22 22 GLY N N 15 111.290 0.034 . 1 . . . . . . . . 5210 1 195 . 1 1 23 23 GLU CA C 13 56.607 0.038 . 1 . . . . . . . . 5210 1 196 . 1 1 23 23 GLU CB C 13 31.687 0.026 . 1 . . . . . . . . 5210 1 197 . 1 1 23 23 GLU CG C 13 36.503 0.061 . 1 . . . . . . . . 5210 1 198 . 1 1 23 23 GLU H H 1 8.315 0.004 . 1 . . . . . . . . 5210 1 199 . 1 1 23 23 GLU HA H 1 4.148 0.008 . 1 . . . . . . . . 5210 1 200 . 1 1 23 23 GLU HB2 H 1 1.716 0.007 . 2 . . . . . . . . 5210 1 201 . 1 1 23 23 GLU HG2 H 1 2.207 0.009 . 2 . . . . . . . . 5210 1 202 . 1 1 23 23 GLU N N 15 121.183 0.041 . 1 . . . . . . . . 5210 1 203 . 1 1 24 24 CYS CA C 13 56.174 0.012 . 1 . . . . . . . . 5210 1 204 . 1 1 24 24 CYS CB C 13 45.087 0.065 . 1 . . . . . . . . 5210 1 205 . 1 1 24 24 CYS H H 1 8.123 0.005 . 1 . . . . . . . . 5210 1 206 . 1 1 24 24 CYS HA H 1 4.592 0.008 . 1 . . . . . . . . 5210 1 207 . 1 1 24 24 CYS HB2 H 1 2.953 0.008 . 2 . . . . . . . . 5210 1 208 . 1 1 24 24 CYS HB3 H 1 2.855 0.003 . 2 . . . . . . . . 5210 1 209 . 1 1 24 24 CYS N N 15 118.669 0.049 . 1 . . . . . . . . 5210 1 210 . 1 1 25 25 TYR CA C 13 53.895 0.012 . 1 . . . . . . . . 5210 1 211 . 1 1 25 25 TYR CB C 13 39.401 0.032 . 1 . . . . . . . . 5210 1 212 . 1 1 25 25 TYR CD1 C 13 132.697 0.059 . 3 . . . . . . . . 5210 1 213 . 1 1 25 25 TYR CE1 C 13 118.121 0.067 . 3 . . . . . . . . 5210 1 214 . 1 1 25 25 TYR H H 1 9.093 0.004 . 1 . . . . . . . . 5210 1 215 . 1 1 25 25 TYR HA H 1 4.554 0.008 . 1 . . . . . . . . 5210 1 216 . 1 1 25 25 TYR HB2 H 1 2.222 0.006 . 2 . . . . . . . . 5210 1 217 . 1 1 25 25 TYR HB3 H 1 1.501 0.004 . 2 . . . . . . . . 5210 1 218 . 1 1 25 25 TYR HD1 H 1 6.726 0.014 . 3 . . . . . . . . 5210 1 219 . 1 1 25 25 TYR HE1 H 1 6.837 0.012 . 3 . . . . . . . . 5210 1 220 . 1 1 25 25 TYR N N 15 123.470 0.023 . 1 . . . . . . . . 5210 1 221 . 1 1 26 26 PRO CA C 13 63.613 0.037 . 1 . . . . . . . . 5210 1 222 . 1 1 26 26 PRO CB C 13 33.156 0.037 . 1 . . . . . . . . 5210 1 223 . 1 1 26 26 PRO CD C 13 49.868 0.020 . 1 . . . . . . . . 5210 1 224 . 1 1 26 26 PRO CG C 13 27.701 0.029 . 1 . . . . . . . . 5210 1 225 . 1 1 26 26 PRO HA H 1 4.269 0.005 . 1 . . . . . . . . 5210 1 226 . 1 1 26 26 PRO HB2 H 1 2.202 0.006 . 2 . . . . . . . . 5210 1 227 . 1 1 26 26 PRO HB3 H 1 1.582 0.013 . 2 . . . . . . . . 5210 1 228 . 1 1 26 26 PRO HD2 H 1 3.069 0.010 . 2 . . . . . . . . 5210 1 229 . 1 1 26 26 PRO HD3 H 1 1.533 0.014 . 2 . . . . . . . . 5210 1 230 . 1 1 26 26 PRO HG2 H 1 1.492 0.008 . 2 . . . . . . . . 5210 1 231 . 1 1 26 26 PRO HG3 H 1 1.120 0.009 . 2 . . . . . . . . 5210 1 232 . 1 1 27 27 GLN CA C 13 59.443 0.017 . 1 . . . . . . . . 5210 1 233 . 1 1 27 27 GLN CB C 13 28.575 0.038 . 1 . . . . . . . . 5210 1 234 . 1 1 27 27 GLN CG C 13 34.645 0.034 . 1 . . . . . . . . 5210 1 235 . 1 1 27 27 GLN H H 1 8.613 0.007 . 1 . . . . . . . . 5210 1 236 . 1 1 27 27 GLN HA H 1 4.186 0.006 . 1 . . . . . . . . 5210 1 237 . 1 1 27 27 GLN HB2 H 1 2.094 0.010 . 2 . . . . . . . . 5210 1 238 . 1 1 27 27 GLN HE21 H 1 7.445 0.005 . 2 . . . . . . . . 5210 1 239 . 1 1 27 27 GLN HE22 H 1 6.914 0.007 . 2 . . . . . . . . 5210 1 240 . 1 1 27 27 GLN HG2 H 1 2.458 0.007 . 2 . . . . . . . . 5210 1 241 . 1 1 27 27 GLN HG3 H 1 2.297 0.006 . 2 . . . . . . . . 5210 1 242 . 1 1 27 27 GLN N N 15 120.900 0.025 . 1 . . . . . . . . 5210 1 243 . 1 1 27 27 GLN NE2 N 15 111.235 0.019 . 1 . . . . . . . . 5210 1 244 . 1 1 28 28 ASP CA C 13 56.538 0.048 . 1 . . . . . . . . 5210 1 245 . 1 1 28 28 ASP CB C 13 40.629 0.060 . 1 . . . . . . . . 5210 1 246 . 1 1 28 28 ASP H H 1 8.476 0.008 . 1 . . . . . . . . 5210 1 247 . 1 1 28 28 ASP HA H 1 4.601 0.008 . 1 . . . . . . . . 5210 1 248 . 1 1 28 28 ASP HB2 H 1 2.906 0.008 . 2 . . . . . . . . 5210 1 249 . 1 1 28 28 ASP HB3 H 1 2.689 0.006 . 2 . . . . . . . . 5210 1 250 . 1 1 28 28 ASP N N 15 117.783 0.053 . 1 . . . . . . . . 5210 1 251 . 1 1 29 29 TRP CA C 13 56.508 0.046 . 1 . . . . . . . . 5210 1 252 . 1 1 29 29 TRP CB C 13 28.624 0.038 . 1 . . . . . . . . 5210 1 253 . 1 1 29 29 TRP CD1 C 13 123.801 0.047 . 1 . . . . . . . . 5210 1 254 . 1 1 29 29 TRP CE3 C 13 120.601 0.025 . 1 . . . . . . . . 5210 1 255 . 1 1 29 29 TRP CH2 C 13 124.395 0.092 . 1 . . . . . . . . 5210 1 256 . 1 1 29 29 TRP CZ2 C 13 114.015 0.070 . 1 . . . . . . . . 5210 1 257 . 1 1 29 29 TRP CZ3 C 13 121.798 0.041 . 1 . . . . . . . . 5210 1 258 . 1 1 29 29 TRP H H 1 8.340 0.010 . 1 . . . . . . . . 5210 1 259 . 1 1 29 29 TRP HA H 1 5.203 0.007 . 1 . . . . . . . . 5210 1 260 . 1 1 29 29 TRP HB2 H 1 4.041 0.010 . 2 . . . . . . . . 5210 1 261 . 1 1 29 29 TRP HB3 H 1 3.419 0.009 . 2 . . . . . . . . 5210 1 262 . 1 1 29 29 TRP HD1 H 1 6.900 0.012 . 1 . . . . . . . . 5210 1 263 . 1 1 29 29 TRP HE1 H 1 9.940 0.007 . 1 . . . . . . . . 5210 1 264 . 1 1 29 29 TRP HE3 H 1 6.988 0.007 . 1 . . . . . . . . 5210 1 265 . 1 1 29 29 TRP HH2 H 1 7.060 0.010 . 1 . . . . . . . . 5210 1 266 . 1 1 29 29 TRP HZ2 H 1 7.417 0.007 . 1 . . . . . . . . 5210 1 267 . 1 1 29 29 TRP HZ3 H 1 6.228 0.015 . 1 . . . . . . . . 5210 1 268 . 1 1 29 29 TRP N N 15 117.512 0.050 . 1 . . . . . . . . 5210 1 269 . 1 1 29 29 TRP NE1 N 15 126.636 0.018 . 1 . . . . . . . . 5210 1 270 . 1 1 30 30 LEU CA C 13 55.986 0.038 . 1 . . . . . . . . 5210 1 271 . 1 1 30 30 LEU CB C 13 41.819 0.045 . 1 . . . . . . . . 5210 1 272 . 1 1 30 30 LEU CD1 C 13 22.834 0.014 . 1 . . . . . . . . 5210 1 273 . 1 1 30 30 LEU CD2 C 13 25.772 0.044 . 1 . . . . . . . . 5210 1 274 . 1 1 30 30 LEU CG C 13 27.579 0.035 . 1 . . . . . . . . 5210 1 275 . 1 1 30 30 LEU H H 1 8.258 0.010 . 1 . . . . . . . . 5210 1 276 . 1 1 30 30 LEU HA H 1 4.383 0.009 . 1 . . . . . . . . 5210 1 277 . 1 1 30 30 LEU HB2 H 1 1.936 0.017 . 2 . . . . . . . . 5210 1 278 . 1 1 30 30 LEU HB3 H 1 1.268 0.008 . 2 . . . . . . . . 5210 1 279 . 1 1 30 30 LEU HD11 H 1 0.031 0.008 . 1 . . . . . . . . 5210 1 280 . 1 1 30 30 LEU HD12 H 1 0.031 0.008 . 1 . . . . . . . . 5210 1 281 . 1 1 30 30 LEU HD13 H 1 0.031 0.008 . 1 . . . . . . . . 5210 1 282 . 1 1 30 30 LEU HD21 H 1 0.724 0.007 . 1 . . . . . . . . 5210 1 283 . 1 1 30 30 LEU HD22 H 1 0.724 0.007 . 1 . . . . . . . . 5210 1 284 . 1 1 30 30 LEU HD23 H 1 0.724 0.007 . 1 . . . . . . . . 5210 1 285 . 1 1 30 30 LEU HG H 1 1.258 0.009 . 1 . . . . . . . . 5210 1 286 . 1 1 30 30 LEU N N 15 126.444 0.043 . 1 . . . . . . . . 5210 1 287 . 1 1 31 31 CYS CA C 13 55.658 0.035 . 1 . . . . . . . . 5210 1 288 . 1 1 31 31 CYS CB C 13 35.944 0.039 . 1 . . . . . . . . 5210 1 289 . 1 1 31 31 CYS H H 1 8.549 0.006 . 1 . . . . . . . . 5210 1 290 . 1 1 31 31 CYS HA H 1 4.909 0.007 . 1 . . . . . . . . 5210 1 291 . 1 1 31 31 CYS HB2 H 1 3.393 0.005 . 2 . . . . . . . . 5210 1 292 . 1 1 31 31 CYS HB3 H 1 3.014 0.008 . 2 . . . . . . . . 5210 1 293 . 1 1 31 31 CYS N N 15 119.061 0.040 . 1 . . . . . . . . 5210 1 294 . 1 1 32 32 ASP CA C 13 53.008 0.015 . 1 . . . . . . . . 5210 1 295 . 1 1 32 32 ASP CB C 13 41.893 0.031 . 1 . . . . . . . . 5210 1 296 . 1 1 32 32 ASP H H 1 9.478 0.006 . 1 . . . . . . . . 5210 1 297 . 1 1 32 32 ASP HA H 1 4.913 0.007 . 1 . . . . . . . . 5210 1 298 . 1 1 32 32 ASP HB2 H 1 3.149 0.005 . 2 . . . . . . . . 5210 1 299 . 1 1 32 32 ASP HB3 H 1 2.830 0.004 . 2 . . . . . . . . 5210 1 300 . 1 1 32 32 ASP N N 15 120.846 0.038 . 1 . . . . . . . . 5210 1 301 . 1 1 33 33 GLY CA C 13 45.987 0.025 . 1 . . . . . . . . 5210 1 302 . 1 1 33 33 GLY H H 1 9.537 0.006 . 1 . . . . . . . . 5210 1 303 . 1 1 33 33 GLY HA2 H 1 4.227 0.006 . 2 . . . . . . . . 5210 1 304 . 1 1 33 33 GLY HA3 H 1 3.577 0.006 . 2 . . . . . . . . 5210 1 305 . 1 1 33 33 GLY N N 15 111.313 0.026 . 1 . . . . . . . . 5210 1 306 . 1 1 34 34 HIS CA C 13 52.836 0.016 . 1 . . . . . . . . 5210 1 307 . 1 1 34 34 HIS CB C 13 30.942 0.045 . 1 . . . . . . . . 5210 1 308 . 1 1 34 34 HIS CD2 C 13 120.681 0.199 . 1 . . . . . . . . 5210 1 309 . 1 1 34 34 HIS CE1 C 13 136.533 0.022 . 1 . . . . . . . . 5210 1 310 . 1 1 34 34 HIS H H 1 7.697 0.006 . 1 . . . . . . . . 5210 1 311 . 1 1 34 34 HIS HA H 1 5.195 0.006 . 1 . . . . . . . . 5210 1 312 . 1 1 34 34 HIS HB2 H 1 3.183 0.009 . 2 . . . . . . . . 5210 1 313 . 1 1 34 34 HIS HB3 H 1 3.029 0.006 . 2 . . . . . . . . 5210 1 314 . 1 1 34 34 HIS HD2 H 1 7.269 0.009 . 2 . . . . . . . . 5210 1 315 . 1 1 34 34 HIS HE1 H 1 8.389 0.003 . 1 . . . . . . . . 5210 1 316 . 1 1 34 34 HIS N N 15 118.219 0.039 . 1 . . . . . . . . 5210 1 317 . 1 1 35 35 PRO CA C 13 63.455 0.041 . 1 . . . . . . . . 5210 1 318 . 1 1 35 35 PRO CB C 13 30.898 0.023 . 1 . . . . . . . . 5210 1 319 . 1 1 35 35 PRO CD C 13 51.086 0.029 . 1 . . . . . . . . 5210 1 320 . 1 1 35 35 PRO CG C 13 28.164 0.018 . 1 . . . . . . . . 5210 1 321 . 1 1 35 35 PRO HA H 1 4.681 0.004 . 1 . . . . . . . . 5210 1 322 . 1 1 35 35 PRO HB2 H 1 2.151 0.006 . 2 . . . . . . . . 5210 1 323 . 1 1 35 35 PRO HB3 H 1 2.018 0.005 . 2 . . . . . . . . 5210 1 324 . 1 1 35 35 PRO HD2 H 1 3.731 0.007 . 2 . . . . . . . . 5210 1 325 . 1 1 35 35 PRO HD3 H 1 3.251 0.010 . 2 . . . . . . . . 5210 1 326 . 1 1 35 35 PRO HG2 H 1 2.191 0.010 . 2 . . . . . . . . 5210 1 327 . 1 1 35 35 PRO HG3 H 1 2.020 0.005 . 2 . . . . . . . . 5210 1 328 . 1 1 36 36 ASP CA C 13 57.203 0.045 . 1 . . . . . . . . 5210 1 329 . 1 1 36 36 ASP CB C 13 44.437 0.016 . 1 . . . . . . . . 5210 1 330 . 1 1 36 36 ASP H H 1 10.649 0.005 . 1 . . . . . . . . 5210 1 331 . 1 1 36 36 ASP HA H 1 4.584 0.008 . 1 . . . . . . . . 5210 1 332 . 1 1 36 36 ASP HB2 H 1 2.441 0.013 . 2 . . . . . . . . 5210 1 333 . 1 1 36 36 ASP N N 15 130.546 0.047 . 1 . . . . . . . . 5210 1 334 . 1 1 37 37 CYS CA C 13 52.755 0.088 . 1 . . . . . . . . 5210 1 335 . 1 1 37 37 CYS CB C 13 38.818 0.055 . 1 . . . . . . . . 5210 1 336 . 1 1 37 37 CYS H H 1 8.385 0.006 . 1 . . . . . . . . 5210 1 337 . 1 1 37 37 CYS HA H 1 5.235 0.014 . 1 . . . . . . . . 5210 1 338 . 1 1 37 37 CYS HB2 H 1 3.890 0.005 . 2 . . . . . . . . 5210 1 339 . 1 1 37 37 CYS HB3 H 1 2.787 0.004 . 2 . . . . . . . . 5210 1 340 . 1 1 37 37 CYS N N 15 117.859 0.042 . 1 . . . . . . . . 5210 1 341 . 1 1 38 38 ASP N N 15 126.492 0.058 . 1 . . . . . . . . 5210 1 342 . 1 1 38 38 ASP CA C 13 58.333 0.048 . 1 . . . . . . . . 5210 1 343 . 1 1 38 38 ASP CB C 13 40.613 0.032 . 1 . . . . . . . . 5210 1 344 . 1 1 38 38 ASP H H 1 9.802 0.005 . 1 . . . . . . . . 5210 1 345 . 1 1 38 38 ASP HA H 1 4.359 0.003 . 1 . . . . . . . . 5210 1 346 . 1 1 38 38 ASP HB2 H 1 2.800 0.007 . 2 . . . . . . . . 5210 1 347 . 1 1 39 39 ASP CA C 13 53.013 0.027 . 1 . . . . . . . . 5210 1 348 . 1 1 39 39 ASP CB C 13 41.038 0.051 . 1 . . . . . . . . 5210 1 349 . 1 1 39 39 ASP H H 1 7.998 0.010 . 1 . . . . . . . . 5210 1 350 . 1 1 39 39 ASP HA H 1 4.690 0.008 . 1 . . . . . . . . 5210 1 351 . 1 1 39 39 ASP HB2 H 1 3.226 0.008 . 2 . . . . . . . . 5210 1 352 . 1 1 39 39 ASP HB3 H 1 2.701 0.008 . 2 . . . . . . . . 5210 1 353 . 1 1 39 39 ASP N N 15 115.726 0.055 . 1 . . . . . . . . 5210 1 354 . 1 1 40 40 GLY CA C 13 46.733 0.052 . 1 . . . . . . . . 5210 1 355 . 1 1 40 40 GLY H H 1 8.058 0.008 . 1 . . . . . . . . 5210 1 356 . 1 1 40 40 GLY HA2 H 1 4.072 0.009 . 2 . . . . . . . . 5210 1 357 . 1 1 40 40 GLY HA3 H 1 3.612 0.009 . 2 . . . . . . . . 5210 1 358 . 1 1 40 40 GLY N N 15 105.955 0.039 . 1 . . . . . . . . 5210 1 359 . 1 1 41 41 ARG CA C 13 58.668 0.018 . 1 . . . . . . . . 5210 1 360 . 1 1 41 41 ARG CB C 13 28.985 0.049 . 1 . . . . . . . . 5210 1 361 . 1 1 41 41 ARG CD C 13 44.218 0.032 . 1 . . . . . . . . 5210 1 362 . 1 1 41 41 ARG CG C 13 26.363 0.036 . 1 . . . . . . . . 5210 1 363 . 1 1 41 41 ARG H H 1 7.659 0.007 . 1 . . . . . . . . 5210 1 364 . 1 1 41 41 ARG HA H 1 2.197 0.005 . 1 . . . . . . . . 5210 1 365 . 1 1 41 41 ARG HB2 H 1 1.147 0.013 . 2 . . . . . . . . 5210 1 366 . 1 1 41 41 ARG HB3 H 1 1.050 0.006 . 2 . . . . . . . . 5210 1 367 . 1 1 41 41 ARG HD2 H 1 3.300 0.016 . 2 . . . . . . . . 5210 1 368 . 1 1 41 41 ARG HD3 H 1 3.013 0.005 . 2 . . . . . . . . 5210 1 369 . 1 1 41 41 ARG HE H 1 7.569 0.010 . 1 . . . . . . . . 5210 1 370 . 1 1 41 41 ARG HG2 H 1 1.381 0.010 . 2 . . . . . . . . 5210 1 371 . 1 1 41 41 ARG HG3 H 1 1.173 0.009 . 2 . . . . . . . . 5210 1 372 . 1 1 41 41 ARG N N 15 118.792 0.031 . 1 . . . . . . . . 5210 1 373 . 1 1 41 41 ARG NE N 15 112.589 0.071 . 1 . . . . . . . . 5210 1 374 . 1 1 42 42 ASP CA C 13 55.130 0.026 . 1 . . . . . . . . 5210 1 375 . 1 1 42 42 ASP CB C 13 41.256 0.032 . 1 . . . . . . . . 5210 1 376 . 1 1 42 42 ASP H H 1 9.699 0.005 . 1 . . . . . . . . 5210 1 377 . 1 1 42 42 ASP HA H 1 4.170 0.005 . 1 . . . . . . . . 5210 1 378 . 1 1 42 42 ASP HB2 H 1 2.864 0.008 . 2 . . . . . . . . 5210 1 379 . 1 1 42 42 ASP HB3 H 1 2.764 0.006 . 2 . . . . . . . . 5210 1 380 . 1 1 42 42 ASP N N 15 115.861 0.040 . 1 . . . . . . . . 5210 1 381 . 1 1 43 43 GLU CA C 13 54.903 0.036 . 1 . . . . . . . . 5210 1 382 . 1 1 43 43 GLU CB C 13 29.992 0.044 . 1 . . . . . . . . 5210 1 383 . 1 1 43 43 GLU CG C 13 36.433 0.065 . 1 . . . . . . . . 5210 1 384 . 1 1 43 43 GLU H H 1 7.997 0.005 . 1 . . . . . . . . 5210 1 385 . 1 1 43 43 GLU HA H 1 4.797 0.006 . 1 . . . . . . . . 5210 1 386 . 1 1 43 43 GLU HB2 H 1 2.603 0.010 . 2 . . . . . . . . 5210 1 387 . 1 1 43 43 GLU HB3 H 1 1.738 0.006 . 2 . . . . . . . . 5210 1 388 . 1 1 43 43 GLU HG2 H 1 2.065 0.008 . 2 . . . . . . . . 5210 1 389 . 1 1 43 43 GLU HG3 H 1 1.926 0.006 . 2 . . . . . . . . 5210 1 390 . 1 1 43 43 GLU N N 15 118.289 0.031 . 1 . . . . . . . . 5210 1 391 . 1 1 44 44 TRP CA C 13 56.251 0.048 . 1 . . . . . . . . 5210 1 392 . 1 1 44 44 TRP CB C 13 30.521 0.034 . 1 . . . . . . . . 5210 1 393 . 1 1 44 44 TRP CD1 C 13 125.060 0.050 . 1 . . . . . . . . 5210 1 394 . 1 1 44 44 TRP CE3 C 13 120.993 0.082 . 1 . . . . . . . . 5210 1 395 . 1 1 44 44 TRP CH2 C 13 125.119 0.009 . 1 . . . . . . . . 5210 1 396 . 1 1 44 44 TRP CZ2 C 13 114.780 0.042 . 1 . . . . . . . . 5210 1 397 . 1 1 44 44 TRP CZ3 C 13 122.221 0.021 . 1 . . . . . . . . 5210 1 398 . 1 1 44 44 TRP H H 1 7.463 0.007 . 1 . . . . . . . . 5210 1 399 . 1 1 44 44 TRP HA H 1 4.992 0.008 . 1 . . . . . . . . 5210 1 400 . 1 1 44 44 TRP HB2 H 1 3.381 0.004 . 2 . . . . . . . . 5210 1 401 . 1 1 44 44 TRP HB3 H 1 3.294 0.008 . 2 . . . . . . . . 5210 1 402 . 1 1 44 44 TRP HD1 H 1 6.967 0.009 . 1 . . . . . . . . 5210 1 403 . 1 1 44 44 TRP HE1 H 1 9.911 0.006 . 1 . . . . . . . . 5210 1 404 . 1 1 44 44 TRP HE3 H 1 7.613 0.008 . 1 . . . . . . . . 5210 1 405 . 1 1 44 44 TRP HH2 H 1 7.231 0.008 . 1 . . . . . . . . 5210 1 406 . 1 1 44 44 TRP HZ2 H 1 7.486 0.006 . 1 . . . . . . . . 5210 1 407 . 1 1 44 44 TRP HZ3 H 1 7.152 0.006 . 1 . . . . . . . . 5210 1 408 . 1 1 44 44 TRP N N 15 122.639 0.025 . 1 . . . . . . . . 5210 1 409 . 1 1 44 44 TRP NE1 N 15 127.630 0.033 . 1 . . . . . . . . 5210 1 410 . 1 1 45 45 GLY CA C 13 47.305 0.038 . 1 . . . . . . . . 5210 1 411 . 1 1 45 45 GLY H H 1 8.885 0.006 . 1 . . . . . . . . 5210 1 412 . 1 1 45 45 GLY HA2 H 1 3.860 0.008 . 2 . . . . . . . . 5210 1 413 . 1 1 45 45 GLY N N 15 111.962 0.028 . 1 . . . . . . . . 5210 1 414 . 1 1 46 46 CYS CA C 13 55.659 0.027 . 1 . . . . . . . . 5210 1 415 . 1 1 46 46 CYS CB C 13 39.586 0.026 . 1 . . . . . . . . 5210 1 416 . 1 1 46 46 CYS H H 1 8.057 0.006 . 1 . . . . . . . . 5210 1 417 . 1 1 46 46 CYS HA H 1 4.627 0.006 . 1 . . . . . . . . 5210 1 418 . 1 1 46 46 CYS HB2 H 1 3.250 0.006 . 2 . . . . . . . . 5210 1 419 . 1 1 46 46 CYS HB3 H 1 2.866 0.007 . 2 . . . . . . . . 5210 1 420 . 1 1 46 46 CYS N N 15 118.825 0.035 . 1 . . . . . . . . 5210 1 421 . 1 1 47 47 GLY CA C 13 46.850 0.058 . 1 . . . . . . . . 5210 1 422 . 1 1 47 47 GLY H H 1 8.351 0.005 . 1 . . . . . . . . 5210 1 423 . 1 1 47 47 GLY HA2 H 1 3.803 0.005 . 2 . . . . . . . . 5210 1 424 . 1 1 47 47 GLY N N 15 116.743 0.034 . 1 . . . . . . . . 5210 1 stop_ save_