data_6175 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6175 _Entry.Title ; 1H, 13C, and 15N assignments for the first TSR domain of F-spondin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-08 _Entry.Accession_date 2004-04-12 _Entry.Last_release_date 2004-04-12 _Entry.Original_release_date 2004-04-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Helena Tossavainen . . . . 6175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 243 6175 '15N chemical shifts' 64 6175 '1H chemical shifts' 380 6175 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-01-18 . original author 'original release' 6175 1 . . 2007-11-05 . update BMRB 'complete the entry citation' 6175 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1SZL 'BMRB Entry Tracking System' 6175 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6175 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16736493 _Citation.Full_citation . _Citation.Title ; Solution structures of the first and fourth TSR domains of F-spondin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 3 _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 665 _Citation.Page_last 672 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kimmo Paakkonen . . . . 6175 1 2 Helena Tossavainen . . . . 6175 1 3 Perttu Permi . . . . 6175 1 4 Harri Rakkolainen . . . . 6175 1 5 Heikki Rauvala . . . . 6175 1 6 Erkki Raulo . . . . 6175 1 7 Ilkka Kilpelainen . . . . 6175 1 8 Peter Guntert . . . . 6175 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID F-spondin 6175 1 TSR 6175 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_TSR _Assembly.Sf_category assembly _Assembly.Sf_framecode system_TSR _Assembly.Entry_ID 6175 _Assembly.ID 1 _Assembly.Name 'F-spondin TSR domain 1' _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 6175 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 'F-spondin TSR-1' 1 $TSR_monomer . . . native . . . . . 6175 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_asym_ID_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_asym_ID_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 . 1 CYS 5 5 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 6175 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 6175 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 6175 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 yes SWS P35446 . . . . . . 6175 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'F-spondin TSR domain 1' system 6175 1 TSR abbreviation 6175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TSR_monomer _Entity.Sf_category entity _Entity.Sf_framecode TSR_monomer _Entity.Entry_ID 6175 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'thrombospondin type-1 repeat' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSETCIYSNWSPWSACSSST CEKGKRMRQRMLKAQLDLSV PCPDTQDFQPCMGPGCSDED G ; _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 61 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 1SZL . 'F-Spondin Tsr Domain 1' . . . . . 100.00 61 100.00 100.00 5.40e-28 . . . . 6175 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TSR abbreviation 6175 1 'thrombospondin type-1 repeat' common 6175 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 1 439 GLY . 6175 1 2 440 SER . 6175 1 3 441 GLU . 6175 1 4 442 THR . 6175 1 5 443 CYS . 6175 1 6 444 ILE . 6175 1 7 445 TYR . 6175 1 8 446 SER . 6175 1 9 447 ASN . 6175 1 10 448 TRP . 6175 1 11 449 SER . 6175 1 12 450 PRO . 6175 1 13 451 TRP . 6175 1 14 452 SER . 6175 1 15 453 ALA . 6175 1 16 454 CYS . 6175 1 17 455 SER . 6175 1 18 456 SER . 6175 1 19 457 SER . 6175 1 20 458 THR . 6175 1 21 459 CYS . 6175 1 22 460 GLU . 6175 1 23 461 LYS . 6175 1 24 462 GLY . 6175 1 25 463 LYS . 6175 1 26 464 ARG . 6175 1 27 465 MET . 6175 1 28 466 ARG . 6175 1 29 467 GLN . 6175 1 30 468 ARG . 6175 1 31 469 MET . 6175 1 32 470 LEU . 6175 1 33 471 LYS . 6175 1 34 472 ALA . 6175 1 35 473 GLN . 6175 1 36 474 LEU . 6175 1 37 475 ASP . 6175 1 38 476 LEU . 6175 1 39 477 SER . 6175 1 40 478 VAL . 6175 1 41 479 PRO . 6175 1 42 480 CYS . 6175 1 43 481 PRO . 6175 1 44 482 ASP . 6175 1 45 483 THR . 6175 1 46 484 GLN . 6175 1 47 485 ASP . 6175 1 48 486 PHE . 6175 1 49 487 GLN . 6175 1 50 488 PRO . 6175 1 51 489 CYS . 6175 1 52 490 MET . 6175 1 53 491 GLY . 6175 1 54 492 PRO . 6175 1 55 493 GLY . 6175 1 56 494 CYS . 6175 1 57 495 SER . 6175 1 58 496 ASP . 6175 1 59 497 GLU . 6175 1 60 498 ASP . 6175 1 61 499 GLY . 6175 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 6175 1 . SER 2 2 6175 1 . GLU 3 3 6175 1 . THR 4 4 6175 1 . CYS 5 5 6175 1 . ILE 6 6 6175 1 . TYR 7 7 6175 1 . SER 8 8 6175 1 . ASN 9 9 6175 1 . TRP 10 10 6175 1 . SER 11 11 6175 1 . PRO 12 12 6175 1 . TRP 13 13 6175 1 . SER 14 14 6175 1 . ALA 15 15 6175 1 . CYS 16 16 6175 1 . SER 17 17 6175 1 . SER 18 18 6175 1 . SER 19 19 6175 1 . THR 20 20 6175 1 . CYS 21 21 6175 1 . GLU 22 22 6175 1 . LYS 23 23 6175 1 . GLY 24 24 6175 1 . LYS 25 25 6175 1 . ARG 26 26 6175 1 . MET 27 27 6175 1 . ARG 28 28 6175 1 . GLN 29 29 6175 1 . ARG 30 30 6175 1 . MET 31 31 6175 1 . LEU 32 32 6175 1 . LYS 33 33 6175 1 . ALA 34 34 6175 1 . GLN 35 35 6175 1 . LEU 36 36 6175 1 . ASP 37 37 6175 1 . LEU 38 38 6175 1 . SER 39 39 6175 1 . VAL 40 40 6175 1 . PRO 41 41 6175 1 . CYS 42 42 6175 1 . PRO 43 43 6175 1 . ASP 44 44 6175 1 . THR 45 45 6175 1 . GLN 46 46 6175 1 . ASP 47 47 6175 1 . PHE 48 48 6175 1 . GLN 49 49 6175 1 . PRO 50 50 6175 1 . CYS 51 51 6175 1 . MET 52 52 6175 1 . GLY 53 53 6175 1 . PRO 54 54 6175 1 . GLY 55 55 6175 1 . CYS 56 56 6175 1 . SER 57 57 6175 1 . ASP 58 58 6175 1 . GLU 59 59 6175 1 . ASP 60 60 6175 1 . GLY 61 61 6175 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 6175 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $TSR_monomer . 10116 . . 'Rattus norvegicus' 'Norway rat' . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 6175 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 6175 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $TSR_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . 6175 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6175 _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 'thrombospondin type-1 repeat' '[U-13C; U-15N]' . . 1 $TSR_monomer . . 1.0 . . mM . . . . 6175 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6175 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 0.05 pH 6175 1 temperature 283 0.5 K 6175 1 stop_ save_ ############################ # Computer software used # ############################ save_Vnmr _Software.Sf_category software _Software.Sf_framecode Vnmr _Software.Entry_ID 6175 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version '6.1 C' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6175 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6175 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID analysis 6175 2 'peak picking' 6175 2 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 6175 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6175 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 6175 _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 INOVA . 800 . . . 6175 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 6175 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 6175 _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 HNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 2 iHNCA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 3 HN(CO)CA . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 5 HN(CA)CO . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 6 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 7 HN(CO)CACB . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 8 CC(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 9 H(CCO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 10 HCCH-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $Ex-cond_1 . . . . . . . . . . . . . . . . . . . . . 6175 1 stop_ 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 6175 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm . internal indirect 0.251449530 internal spherical parallel . . 6175 1 H 1 water protons . . . . ppm 4.908 internal direct 1.0 internal spherical parallel . . 6175 1 N 15 water protons . . . . ppm . internal indirect 0.101329118 internal spherical parallel . . 6175 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6175 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 HNCA 1 $sample_1 . 6175 1 2 iHNCA 1 $sample_1 . 6175 1 3 HN(CO)CA 1 $sample_1 . 6175 1 4 HNCO 1 $sample_1 . 6175 1 5 HN(CA)CO 1 $sample_1 . 6175 1 6 HNCACB 1 $sample_1 . 6175 1 7 HN(CO)CACB 1 $sample_1 . 6175 1 8 CC(CO)NH 1 $sample_1 . 6175 1 9 H(CCO)NH 1 $sample_1 . 6175 1 10 HCCH-COSY 1 $sample_1 . 6175 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 174.824 0.001 . 1 . . . . . 440 . . . 6175 1 2 . 1 1 2 2 SER CA C 13 58.338 0.088 . 1 . . . . . 440 . . . 6175 1 3 . 1 1 2 2 SER CB C 13 63.421 0.033 . 1 . . . . . 440 . . . 6175 1 4 . 1 1 2 2 SER HA H 1 4.456 0.008 . 1 . . . . . 440 . . . 6175 1 5 . 1 1 2 2 SER HB2 H 1 3.914 0.006 . 1 . . . . . 440 . . . 6175 1 6 . 1 1 2 2 SER HB3 H 1 3.855 0.011 . 1 . . . . . 440 . . . 6175 1 7 . 1 1 3 3 GLU C C 13 176.802 0.002 . 1 . . . . . 441 . . . 6175 1 8 . 1 1 3 3 GLU CA C 13 57.383 0.098 . 1 . . . . . 441 . . . 6175 1 9 . 1 1 3 3 GLU CB C 13 29.041 0.072 . 1 . . . . . 441 . . . 6175 1 10 . 1 1 3 3 GLU CG C 13 35.809 0.021 . 1 . . . . . 441 . . . 6175 1 11 . 1 1 3 3 GLU H H 1 9.048 0.006 . 1 . . . . . 441 . . . 6175 1 12 . 1 1 3 3 GLU HA H 1 4.321 0.010 . 1 . . . . . 441 . . . 6175 1 13 . 1 1 3 3 GLU HB2 H 1 2.078 0.011 . 1 . . . . . 441 . . . 6175 1 14 . 1 1 3 3 GLU HB3 H 1 1.938 0.009 . 1 . . . . . 441 . . . 6175 1 15 . 1 1 3 3 GLU HG2 H 1 2.329 0.003 . 1 . . . . . 441 . . . 6175 1 16 . 1 1 3 3 GLU HG3 H 1 2.265 0.002 . 1 . . . . . 441 . . . 6175 1 17 . 1 1 3 3 GLU N N 15 123.228 0.034 . 1 . . . . . 441 . . . 6175 1 18 . 1 1 4 4 THR C C 13 173.281 0.005 . 1 . . . . . 442 . . . 6175 1 19 . 1 1 4 4 THR CA C 13 61.828 0.082 . 1 . . . . . 442 . . . 6175 1 20 . 1 1 4 4 THR CB C 13 68.527 0.044 . 1 . . . . . 442 . . . 6175 1 21 . 1 1 4 4 THR CG2 C 13 21.248 0.016 . 1 . . . . . 442 . . . 6175 1 22 . 1 1 4 4 THR H H 1 8.078 0.005 . 1 . . . . . 442 . . . 6175 1 23 . 1 1 4 4 THR HA H 1 4.314 0.006 . 1 . . . . . 442 . . . 6175 1 24 . 1 1 4 4 THR HB H 1 4.340 0.005 . 1 . . . . . 442 . . . 6175 1 25 . 1 1 4 4 THR N N 15 110.025 0.032 . 1 . . . . . 442 . . . 6175 1 26 . 1 1 4 4 THR HG21 H 1 1.182 0.010 . 1 . . . . . 442 . . . 6175 1 27 . 1 1 4 4 THR HG22 H 1 1.182 0.010 . 1 . . . . . 442 . . . 6175 1 28 . 1 1 4 4 THR HG23 H 1 1.182 0.010 . 1 . . . . . 442 . . . 6175 1 29 . 1 1 5 5 CYS C C 13 172.030 0.005 . 1 . . . . . 443 . . . 6175 1 30 . 1 1 5 5 CYS CA C 13 53.851 0.053 . 1 . . . . . 443 . . . 6175 1 31 . 1 1 5 5 CYS CB C 13 41.609 0.053 . 1 . . . . . 443 . . . 6175 1 32 . 1 1 5 5 CYS H H 1 7.838 0.008 . 1 . . . . . 443 . . . 6175 1 33 . 1 1 5 5 CYS HA H 1 4.871 0.009 . 1 . . . . . 443 . . . 6175 1 34 . 1 1 5 5 CYS HB2 H 1 2.816 0.008 . 1 . . . . . 443 . . . 6175 1 35 . 1 1 5 5 CYS HB3 H 1 2.025 0.006 . 1 . . . . . 443 . . . 6175 1 36 . 1 1 5 5 CYS N N 15 121.532 0.028 . 1 . . . . . 443 . . . 6175 1 37 . 1 1 6 6 ILE C C 13 174.678 0.004 . 1 . . . . . 444 . . . 6175 1 38 . 1 1 6 6 ILE CA C 13 59.059 0.077 . 1 . . . . . 444 . . . 6175 1 39 . 1 1 6 6 ILE CB C 13 36.711 0.051 . 1 . . . . . 444 . . . 6175 1 40 . 1 1 6 6 ILE CD1 C 13 10.706 0.036 . 1 . . . . . 444 . . . 6175 1 41 . 1 1 6 6 ILE CG1 C 13 25.993 0.063 . 1 . . . . . 444 . . . 6175 1 42 . 1 1 6 6 ILE CG2 C 13 17.017 0.024 . 1 . . . . . 444 . . . 6175 1 43 . 1 1 6 6 ILE H H 1 8.535 0.006 . 1 . . . . . 444 . . . 6175 1 44 . 1 1 6 6 ILE HA H 1 4.169 0.013 . 1 . . . . . 444 . . . 6175 1 45 . 1 1 6 6 ILE HB H 1 1.786 0.008 . 1 . . . . . 444 . . . 6175 1 46 . 1 1 6 6 ILE HG12 H 1 1.250 0.006 . 1 . . . . . 444 . . . 6175 1 47 . 1 1 6 6 ILE HG13 H 1 1.102 0.010 . 1 . . . . . 444 . . . 6175 1 48 . 1 1 6 6 ILE N N 15 123.750 0.044 . 1 . . . . . 444 . . . 6175 1 49 . 1 1 6 6 ILE HD11 H 1 0.619 0.010 . 1 . . . . . 444 . . . 6175 1 50 . 1 1 6 6 ILE HD12 H 1 0.619 0.010 . 1 . . . . . 444 . . . 6175 1 51 . 1 1 6 6 ILE HD13 H 1 0.619 0.010 . 1 . . . . . 444 . . . 6175 1 52 . 1 1 6 6 ILE HG21 H 1 0.741 0.006 . 1 . . . . . 444 . . . 6175 1 53 . 1 1 6 6 ILE HG22 H 1 0.741 0.006 . 1 . . . . . 444 . . . 6175 1 54 . 1 1 6 6 ILE HG23 H 1 0.741 0.006 . 1 . . . . . 444 . . . 6175 1 55 . 1 1 7 7 TYR C C 13 176.079 0.012 . 1 . . . . . 445 . . . 6175 1 56 . 1 1 7 7 TYR CA C 13 56.027 0.083 . 1 . . . . . 445 . . . 6175 1 57 . 1 1 7 7 TYR CB C 13 41.923 0.063 . 1 . . . . . 445 . . . 6175 1 58 . 1 1 7 7 TYR H H 1 9.005 0.007 . 1 . . . . . 445 . . . 6175 1 59 . 1 1 7 7 TYR HA H 1 5.173 0.007 . 1 . . . . . 445 . . . 6175 1 60 . 1 1 7 7 TYR HB2 H 1 2.594 0.007 . 1 . . . . . 445 . . . 6175 1 61 . 1 1 7 7 TYR HB3 H 1 2.320 0.007 . 1 . . . . . 445 . . . 6175 1 62 . 1 1 7 7 TYR N N 15 126.397 0.037 . 1 . . . . . 445 . . . 6175 1 63 . 1 1 7 7 TYR HD1 H 1 6.604 0.008 . 1 . . . . . 445 . . . 6175 1 64 . 1 1 7 7 TYR HD2 H 1 6.604 0.008 . 1 . . . . . 445 . . . 6175 1 65 . 1 1 7 7 TYR HE1 H 1 6.412 0.011 . 1 . . . . . 445 . . . 6175 1 66 . 1 1 7 7 TYR HE2 H 1 6.412 0.011 . 1 . . . . . 445 . . . 6175 1 67 . 1 1 8 8 SER C C 13 172.635 0.008 . 1 . . . . . 446 . . . 6175 1 68 . 1 1 8 8 SER CA C 13 57.601 0.061 . 1 . . . . . 446 . . . 6175 1 69 . 1 1 8 8 SER CB C 13 64.981 0.056 . 1 . . . . . 446 . . . 6175 1 70 . 1 1 8 8 SER H H 1 9.041 0.006 . 1 . . . . . 446 . . . 6175 1 71 . 1 1 8 8 SER HA H 1 4.338 0.004 . 1 . . . . . 446 . . . 6175 1 72 . 1 1 8 8 SER HB2 H 1 4.347 0.008 . 1 . . . . . 446 . . . 6175 1 73 . 1 1 8 8 SER HB3 H 1 3.708 0.009 . 1 . . . . . 446 . . . 6175 1 74 . 1 1 8 8 SER N N 15 115.430 0.038 . 1 . . . . . 446 . . . 6175 1 75 . 1 1 9 9 ASN C C 13 176.139 0.008 . 1 . . . . . 447 . . . 6175 1 76 . 1 1 9 9 ASN CA C 13 53.303 0.079 . 1 . . . . . 447 . . . 6175 1 77 . 1 1 9 9 ASN CB C 13 38.209 0.047 . 1 . . . . . 447 . . . 6175 1 78 . 1 1 9 9 ASN H H 1 8.430 0.008 . 1 . . . . . 447 . . . 6175 1 79 . 1 1 9 9 ASN HA H 1 4.355 0.007 . 1 . . . . . 447 . . . 6175 1 80 . 1 1 9 9 ASN HB2 H 1 2.776 0.007 . 1 . . . . . 447 . . . 6175 1 81 . 1 1 9 9 ASN HB3 H 1 2.664 0.006 . 1 . . . . . 447 . . . 6175 1 82 . 1 1 9 9 ASN HD21 H 1 7.580 0.003 . 1 . . . . . 447 . . . 6175 1 83 . 1 1 9 9 ASN HD22 H 1 7.044 0.007 . 1 . . . . . 447 . . . 6175 1 84 . 1 1 9 9 ASN N N 15 115.825 0.033 . 1 . . . . . 447 . . . 6175 1 85 . 1 1 9 9 ASN ND2 N 15 113.319 0.022 . 1 . . . . . 447 . . . 6175 1 86 . 1 1 10 10 TRP C C 13 177.667 0.006 . 1 . . . . . 448 . . . 6175 1 87 . 1 1 10 10 TRP CA C 13 57.402 0.088 . 1 . . . . . 448 . . . 6175 1 88 . 1 1 10 10 TRP CB C 13 31.237 0.057 . 1 . . . . . 448 . . . 6175 1 89 . 1 1 10 10 TRP CD1 C 13 128.230 0.000 . 1 . . . . . 448 . . . 6175 1 90 . 1 1 10 10 TRP CE3 C 13 118.235 0.000 . 1 . . . . . 448 . . . 6175 1 91 . 1 1 10 10 TRP CH2 C 13 123.535 0.000 . 1 . . . . . 448 . . . 6175 1 92 . 1 1 10 10 TRP CZ2 C 13 114.052 0.000 . 1 . . . . . 448 . . . 6175 1 93 . 1 1 10 10 TRP CZ3 C 13 121.229 0.000 . 1 . . . . . 448 . . . 6175 1 94 . 1 1 10 10 TRP H H 1 8.207 0.005 . 1 . . . . . 448 . . . 6175 1 95 . 1 1 10 10 TRP HA H 1 4.311 0.011 . 1 . . . . . 448 . . . 6175 1 96 . 1 1 10 10 TRP HB2 H 1 3.015 0.007 . 1 . . . . . 448 . . . 6175 1 97 . 1 1 10 10 TRP HB3 H 1 2.702 0.011 . 1 . . . . . 448 . . . 6175 1 98 . 1 1 10 10 TRP HD1 H 1 7.125 0.007 . 1 . . . . . 448 . . . 6175 1 99 . 1 1 10 10 TRP HE1 H 1 10.091 0.001 . 1 . . . . . 448 . . . 6175 1 100 . 1 1 10 10 TRP HE3 H 1 6.718 0.007 . 1 . . . . . 448 . . . 6175 1 101 . 1 1 10 10 TRP HH2 H 1 6.364 0.011 . 1 . . . . . 448 . . . 6175 1 102 . 1 1 10 10 TRP HZ2 H 1 7.068 0.000 . 1 . . . . . 448 . . . 6175 1 103 . 1 1 10 10 TRP HZ3 H 1 6.347 0.008 . 1 . . . . . 448 . . . 6175 1 104 . 1 1 10 10 TRP N N 15 120.590 0.036 . 1 . . . . . 448 . . . 6175 1 105 . 1 1 10 10 TRP NE1 N 15 130.185 0.001 . 1 . . . . . 448 . . . 6175 1 106 . 1 1 11 11 SER C C 13 170.953 0.000 . 1 . . . . . 449 . . . 6175 1 107 . 1 1 11 11 SER CA C 13 57.611 0.071 . 1 . . . . . 449 . . . 6175 1 108 . 1 1 11 11 SER CB C 13 62.907 0.049 . 1 . . . . . 449 . . . 6175 1 109 . 1 1 11 11 SER H H 1 9.077 0.006 . 1 . . . . . 449 . . . 6175 1 110 . 1 1 11 11 SER HA H 1 4.637 0.001 . 1 . . . . . 449 . . . 6175 1 111 . 1 1 11 11 SER HB2 H 1 4.418 0.003 . 1 . . . . . 449 . . . 6175 1 112 . 1 1 11 11 SER HB3 H 1 4.021 0.002 . 1 . . . . . 449 . . . 6175 1 113 . 1 1 11 11 SER N N 15 118.940 0.032 . 1 . . . . . 449 . . . 6175 1 114 . 1 1 12 12 PRO C C 13 177.678 0.007 . 1 . . . . . 450 . . . 6175 1 115 . 1 1 12 12 PRO CA C 13 62.463 0.072 . 1 . . . . . 450 . . . 6175 1 116 . 1 1 12 12 PRO CB C 13 31.900 0.046 . 1 . . . . . 450 . . . 6175 1 117 . 1 1 12 12 PRO CD C 13 50.130 0.035 . 1 . . . . . 450 . . . 6175 1 118 . 1 1 12 12 PRO CG C 13 27.686 0.078 . 1 . . . . . 450 . . . 6175 1 119 . 1 1 12 12 PRO HA H 1 4.385 0.008 . 1 . . . . . 450 . . . 6175 1 120 . 1 1 12 12 PRO HB2 H 1 2.424 0.009 . 1 . . . . . 450 . . . 6175 1 121 . 1 1 12 12 PRO HB3 H 1 1.706 0.012 . 1 . . . . . 450 . . . 6175 1 122 . 1 1 12 12 PRO HD2 H 1 3.806 0.012 . 1 . . . . . 450 . . . 6175 1 123 . 1 1 12 12 PRO HD3 H 1 3.596 0.010 . 1 . . . . . 450 . . . 6175 1 124 . 1 1 12 12 PRO HG2 H 1 2.014 0.006 . 1 . . . . . 450 . . . 6175 1 125 . 1 1 12 12 PRO HG3 H 1 1.941 0.008 . 1 . . . . . 450 . . . 6175 1 126 . 1 1 13 13 TRP C C 13 177.925 0.005 . 1 . . . . . 451 . . . 6175 1 127 . 1 1 13 13 TRP CA C 13 57.901 0.075 . 1 . . . . . 451 . . . 6175 1 128 . 1 1 13 13 TRP CB C 13 30.626 0.089 . 1 . . . . . 451 . . . 6175 1 129 . 1 1 13 13 TRP CD1 C 13 127.473 0.000 . 1 . . . . . 451 . . . 6175 1 130 . 1 1 13 13 TRP CE3 C 13 118.543 0.000 . 1 . . . . . 451 . . . 6175 1 131 . 1 1 13 13 TRP CH2 C 13 123.637 0.000 . 1 . . . . . 451 . . . 6175 1 132 . 1 1 13 13 TRP CZ2 C 13 114.361 0.000 . 1 . . . . . 451 . . . 6175 1 133 . 1 1 13 13 TRP CZ3 C 13 121.991 0.000 . 1 . . . . . 451 . . . 6175 1 134 . 1 1 13 13 TRP H H 1 8.415 0.005 . 1 . . . . . 451 . . . 6175 1 135 . 1 1 13 13 TRP HA H 1 4.349 0.013 . 1 . . . . . 451 . . . 6175 1 136 . 1 1 13 13 TRP HB2 H 1 3.149 0.007 . 1 . . . . . 451 . . . 6175 1 137 . 1 1 13 13 TRP HB3 H 1 2.907 0.010 . 1 . . . . . 451 . . . 6175 1 138 . 1 1 13 13 TRP HD1 H 1 7.217 0.007 . 1 . . . . . 451 . . . 6175 1 139 . 1 1 13 13 TRP HE1 H 1 10.002 0.004 . 1 . . . . . 451 . . . 6175 1 140 . 1 1 13 13 TRP HE3 H 1 6.935 0.004 . 1 . . . . . 451 . . . 6175 1 141 . 1 1 13 13 TRP HH2 H 1 6.507 0.003 . 1 . . . . . 451 . . . 6175 1 142 . 1 1 13 13 TRP HZ2 H 1 6.953 0.002 . 1 . . . . . 451 . . . 6175 1 143 . 1 1 13 13 TRP HZ3 H 1 6.677 0.007 . 1 . . . . . 451 . . . 6175 1 144 . 1 1 13 13 TRP N N 15 122.908 0.048 . 1 . . . . . 451 . . . 6175 1 145 . 1 1 13 13 TRP NE1 N 15 129.195 0.006 . 1 . . . . . 451 . . . 6175 1 146 . 1 1 14 14 SER C C 13 173.350 0.006 . 1 . . . . . 452 . . . 6175 1 147 . 1 1 14 14 SER CA C 13 58.045 0.109 . 1 . . . . . 452 . . . 6175 1 148 . 1 1 14 14 SER CB C 13 66.013 0.061 . 1 . . . . . 452 . . . 6175 1 149 . 1 1 14 14 SER H H 1 9.272 0.004 . 1 . . . . . 452 . . . 6175 1 150 . 1 1 14 14 SER HA H 1 4.453 0.001 . 1 . . . . . 452 . . . 6175 1 151 . 1 1 14 14 SER HB2 H 1 4.499 0.001 . 1 . . . . . 452 . . . 6175 1 152 . 1 1 14 14 SER HB3 H 1 4.201 0.001 . 1 . . . . . 452 . . . 6175 1 153 . 1 1 14 14 SER HG H 1 5.221 0.000 . 1 . . . . . 452 . . . 6175 1 154 . 1 1 14 14 SER N N 15 118.227 0.033 . 1 . . . . . 452 . . . 6175 1 155 . 1 1 15 15 ALA C C 13 178.758 0.005 . 1 . . . . . 453 . . . 6175 1 156 . 1 1 15 15 ALA CA C 13 52.171 0.085 . 1 . . . . . 453 . . . 6175 1 157 . 1 1 15 15 ALA CB C 13 18.726 0.124 . 1 . . . . . 453 . . . 6175 1 158 . 1 1 15 15 ALA H H 1 8.589 0.005 . 1 . . . . . 453 . . . 6175 1 159 . 1 1 15 15 ALA HA H 1 4.277 0.006 . 1 . . . . . 453 . . . 6175 1 160 . 1 1 15 15 ALA N N 15 120.008 0.041 . 1 . . . . . 453 . . . 6175 1 161 . 1 1 15 15 ALA HB1 H 1 1.386 0.009 . 1 . . . . . 453 . . . 6175 1 162 . 1 1 15 15 ALA HB2 H 1 1.386 0.009 . 1 . . . . . 453 . . . 6175 1 163 . 1 1 15 15 ALA HB3 H 1 1.386 0.009 . 1 . . . . . 453 . . . 6175 1 164 . 1 1 16 16 CYS C C 13 175.402 0.007 . 1 . . . . . 454 . . . 6175 1 165 . 1 1 16 16 CYS CA C 13 55.665 0.088 . 1 . . . . . 454 . . . 6175 1 166 . 1 1 16 16 CYS CB C 13 39.810 0.093 . 1 . . . . . 454 . . . 6175 1 167 . 1 1 16 16 CYS H H 1 9.149 0.007 . 1 . . . . . 454 . . . 6175 1 168 . 1 1 16 16 CYS HA H 1 4.314 0.006 . 1 . . . . . 454 . . . 6175 1 169 . 1 1 16 16 CYS HB2 H 1 3.005 0.005 . 1 . . . . . 454 . . . 6175 1 170 . 1 1 16 16 CYS HB3 H 1 2.942 0.005 . 1 . . . . . 454 . . . 6175 1 171 . 1 1 16 16 CYS N N 15 121.981 0.075 . 1 . . . . . 454 . . . 6175 1 172 . 1 1 17 17 SER C C 13 174.254 0.000 . 1 . . . . . 455 . . . 6175 1 173 . 1 1 17 17 SER CA C 13 61.105 0.101 . 1 . . . . . 455 . . . 6175 1 174 . 1 1 17 17 SER CB C 13 62.311 0.023 . 1 . . . . . 455 . . . 6175 1 175 . 1 1 17 17 SER H H 1 8.784 0.005 . 1 . . . . . 455 . . . 6175 1 176 . 1 1 17 17 SER HA H 1 4.147 0.002 . 1 . . . . . 455 . . . 6175 1 177 . 1 1 17 17 SER HB2 H 1 4.125 0.012 . 1 . . . . . 455 . . . 6175 1 178 . 1 1 17 17 SER HB3 H 1 4.064 0.002 . 1 . . . . . 455 . . . 6175 1 179 . 1 1 17 17 SER N N 15 124.603 0.028 . 1 . . . . . 455 . . . 6175 1 180 . 1 1 18 18 SER C C 13 174.715 0.921 . 1 . . . . . 456 . . . 6175 1 181 . 1 1 18 18 SER CA C 13 54.952 0.086 . 1 . . . . . 456 . . . 6175 1 182 . 1 1 18 18 SER CB C 13 65.321 0.039 . 1 . . . . . 456 . . . 6175 1 183 . 1 1 18 18 SER H H 1 7.185 0.007 . 1 . . . . . 456 . . . 6175 1 184 . 1 1 18 18 SER HA H 1 4.762 0.007 . 1 . . . . . 456 . . . 6175 1 185 . 1 1 18 18 SER HB2 H 1 3.609 0.007 . 1 . . . . . 456 . . . 6175 1 186 . 1 1 18 18 SER HB3 H 1 3.454 0.011 . 1 . . . . . 456 . . . 6175 1 187 . 1 1 18 18 SER HG H 1 5.265 0.000 . 1 . . . . . 456 . . . 6175 1 188 . 1 1 18 18 SER N N 15 115.861 0.050 . 1 . . . . . 456 . . . 6175 1 189 . 1 1 19 19 SER C C 13 174.259 0.000 . 1 . . . . . 457 . . . 6175 1 190 . 1 1 19 19 SER CA C 13 57.659 0.116 . 1 . . . . . 457 . . . 6175 1 191 . 1 1 19 19 SER CB C 13 63.601 0.063 . 1 . . . . . 457 . . . 6175 1 192 . 1 1 19 19 SER H H 1 8.862 0.006 . 1 . . . . . 457 . . . 6175 1 193 . 1 1 19 19 SER HA H 1 4.611 0.010 . 1 . . . . . 457 . . . 6175 1 194 . 1 1 19 19 SER HB2 H 1 4.007 0.009 . 1 . . . . . 457 . . . 6175 1 195 . 1 1 19 19 SER HB3 H 1 3.855 0.010 . 1 . . . . . 457 . . . 6175 1 196 . 1 1 19 19 SER N N 15 119.389 0.032 . 1 . . . . . 457 . . . 6175 1 197 . 1 1 20 20 THR C C 13 173.557 0.000 . 1 . . . . . 458 . . . 6175 1 198 . 1 1 20 20 THR CA C 13 59.878 0.096 . 1 . . . . . 458 . . . 6175 1 199 . 1 1 20 20 THR CB C 13 70.095 0.048 . 1 . . . . . 458 . . . 6175 1 200 . 1 1 20 20 THR CG2 C 13 21.030 0.022 . 1 . . . . . 458 . . . 6175 1 201 . 1 1 20 20 THR H H 1 8.251 0.007 . 1 . . . . . 458 . . . 6175 1 202 . 1 1 20 20 THR HA H 1 4.786 0.009 . 1 . . . . . 458 . . . 6175 1 203 . 1 1 20 20 THR HB H 1 4.547 0.006 . 1 . . . . . 458 . . . 6175 1 204 . 1 1 20 20 THR N N 15 115.495 0.047 . 1 . . . . . 458 . . . 6175 1 205 . 1 1 20 20 THR HG21 H 1 1.121 0.007 . 1 . . . . . 458 . . . 6175 1 206 . 1 1 20 20 THR HG22 H 1 1.121 0.007 . 1 . . . . . 458 . . . 6175 1 207 . 1 1 20 20 THR HG23 H 1 1.121 0.007 . 1 . . . . . 458 . . . 6175 1 208 . 1 1 21 21 CYS C C 13 175.647 0.000 . 1 . . . . . 459 . . . 6175 1 209 . 1 1 21 21 CYS CA C 13 53.320 0.055 . 1 . . . . . 459 . . . 6175 1 210 . 1 1 21 21 CYS CB C 13 34.210 0.068 . 1 . . . . . 459 . . . 6175 1 211 . 1 1 21 21 CYS H H 1 8.533 0.006 . 1 . . . . . 459 . . . 6175 1 212 . 1 1 21 21 CYS HA H 1 4.966 0.005 . 1 . . . . . 459 . . . 6175 1 213 . 1 1 21 21 CYS HB2 H 1 3.514 0.008 . 1 . . . . . 459 . . . 6175 1 214 . 1 1 21 21 CYS HB3 H 1 2.667 0.008 . 1 . . . . . 459 . . . 6175 1 215 . 1 1 21 21 CYS N N 15 114.506 0.041 . 1 . . . . . 459 . . . 6175 1 216 . 1 1 22 22 GLU C C 13 176.316 0.008 . 1 . . . . . 460 . . . 6175 1 217 . 1 1 22 22 GLU CA C 13 55.857 0.103 . 1 . . . . . 460 . . . 6175 1 218 . 1 1 22 22 GLU CB C 13 30.098 0.089 . 1 . . . . . 460 . . . 6175 1 219 . 1 1 22 22 GLU CG C 13 36.080 0.035 . 1 . . . . . 460 . . . 6175 1 220 . 1 1 22 22 GLU H H 1 7.963 0.006 . 1 . . . . . 460 . . . 6175 1 221 . 1 1 22 22 GLU HA H 1 4.182 0.011 . 1 . . . . . 460 . . . 6175 1 222 . 1 1 22 22 GLU HB2 H 1 1.830 0.006 . 1 . . . . . 460 . . . 6175 1 223 . 1 1 22 22 GLU HB3 H 1 1.735 0.008 . 1 . . . . . 460 . . . 6175 1 224 . 1 1 22 22 GLU N N 15 121.389 0.032 . 1 . . . . . 460 . . . 6175 1 225 . 1 1 22 22 GLU HG2 H 1 2.184 0.003 . 1 . . . . . 460 . . . 6175 1 226 . 1 1 22 22 GLU HG3 H 1 2.184 0.003 . 1 . . . . . 460 . . . 6175 1 227 . 1 1 23 23 LYS C C 13 177.804 0.008 . 1 . . . . . 461 . . . 6175 1 228 . 1 1 23 23 LYS CA C 13 57.706 0.146 . 1 . . . . . 461 . . . 6175 1 229 . 1 1 23 23 LYS CB C 13 32.486 0.082 . 1 . . . . . 461 . . . 6175 1 230 . 1 1 23 23 LYS CD C 13 28.886 0.042 . 1 . . . . . 461 . . . 6175 1 231 . 1 1 23 23 LYS CE C 13 41.788 0.017 . 1 . . . . . 461 . . . 6175 1 232 . 1 1 23 23 LYS CG C 13 25.307 0.034 . 1 . . . . . 461 . . . 6175 1 233 . 1 1 23 23 LYS H H 1 8.636 0.007 . 1 . . . . . 461 . . . 6175 1 234 . 1 1 23 23 LYS HA H 1 4.311 0.009 . 1 . . . . . 461 . . . 6175 1 235 . 1 1 23 23 LYS HG2 H 1 1.558 0.007 . 1 . . . . . 461 . . . 6175 1 236 . 1 1 23 23 LYS HG3 H 1 1.426 0.008 . 1 . . . . . 461 . . . 6175 1 237 . 1 1 23 23 LYS N N 15 123.983 0.038 . 1 . . . . . 461 . . . 6175 1 238 . 1 1 23 23 LYS HB2 H 1 1.790 0.009 . 1 . . . . . 461 . . . 6175 1 239 . 1 1 23 23 LYS HB3 H 1 1.790 0.009 . 1 . . . . . 461 . . . 6175 1 240 . 1 1 23 23 LYS HD2 H 1 1.612 0.008 . 1 . . . . . 461 . . . 6175 1 241 . 1 1 23 23 LYS HD3 H 1 1.612 0.008 . 1 . . . . . 461 . . . 6175 1 242 . 1 1 23 23 LYS HE2 H 1 2.949 0.010 . 1 . . . . . 461 . . . 6175 1 243 . 1 1 23 23 LYS HE3 H 1 2.949 0.010 . 1 . . . . . 461 . . . 6175 1 244 . 1 1 24 24 GLY C C 13 173.722 0.005 . 1 . . . . . 462 . . . 6175 1 245 . 1 1 24 24 GLY CA C 13 43.659 0.088 . 1 . . . . . 462 . . . 6175 1 246 . 1 1 24 24 GLY H H 1 8.956 0.006 . 1 . . . . . 462 . . . 6175 1 247 . 1 1 24 24 GLY HA2 H 1 4.426 0.008 . 1 . . . . . 462 . . . 6175 1 248 . 1 1 24 24 GLY HA3 H 1 3.412 0.007 . 1 . . . . . 462 . . . 6175 1 249 . 1 1 24 24 GLY N N 15 112.732 0.029 . 1 . . . . . 462 . . . 6175 1 250 . 1 1 25 25 LYS C C 13 176.322 0.017 . 1 . . . . . 463 . . . 6175 1 251 . 1 1 25 25 LYS CA C 13 55.684 0.077 . 1 . . . . . 463 . . . 6175 1 252 . 1 1 25 25 LYS CB C 13 37.018 0.069 . 1 . . . . . 463 . . . 6175 1 253 . 1 1 25 25 LYS CD C 13 29.399 0.052 . 1 . . . . . 463 . . . 6175 1 254 . 1 1 25 25 LYS CE C 13 41.771 0.029 . 1 . . . . . 463 . . . 6175 1 255 . 1 1 25 25 LYS CG C 13 24.362 0.007 . 1 . . . . . 463 . . . 6175 1 256 . 1 1 25 25 LYS H H 1 9.128 0.006 . 1 . . . . . 463 . . . 6175 1 257 . 1 1 25 25 LYS HA H 1 5.335 0.006 . 1 . . . . . 463 . . . 6175 1 258 . 1 1 25 25 LYS HB2 H 1 1.738 0.002 . 1 . . . . . 463 . . . 6175 1 259 . 1 1 25 25 LYS HB3 H 1 1.673 0.000 . 1 . . . . . 463 . . . 6175 1 260 . 1 1 25 25 LYS HD2 H 1 1.382 0.000 . 1 . . . . . 463 . . . 6175 1 261 . 1 1 25 25 LYS HD3 H 1 1.337 0.000 . 1 . . . . . 463 . . . 6175 1 262 . 1 1 25 25 LYS N N 15 121.761 0.059 . 1 . . . . . 463 . . . 6175 1 263 . 1 1 25 25 LYS HE2 H 1 2.707 0.010 . 1 . . . . . 463 . . . 6175 1 264 . 1 1 25 25 LYS HE3 H 1 2.707 0.010 . 1 . . . . . 463 . . . 6175 1 265 . 1 1 25 25 LYS HG2 H 1 1.280 0.004 . 1 . . . . . 463 . . . 6175 1 266 . 1 1 25 25 LYS HG3 H 1 1.280 0.004 . 1 . . . . . 463 . . . 6175 1 267 . 1 1 26 26 ARG C C 13 173.803 0.011 . 1 . . . . . 464 . . . 6175 1 268 . 1 1 26 26 ARG CA C 13 53.969 0.098 . 1 . . . . . 464 . . . 6175 1 269 . 1 1 26 26 ARG CB C 13 33.644 0.067 . 1 . . . . . 464 . . . 6175 1 270 . 1 1 26 26 ARG CD C 13 43.631 0.074 . 1 . . . . . 464 . . . 6175 1 271 . 1 1 26 26 ARG CG C 13 25.783 0.081 . 1 . . . . . 464 . . . 6175 1 272 . 1 1 26 26 ARG H H 1 9.188 0.008 . 1 . . . . . 464 . . . 6175 1 273 . 1 1 26 26 ARG HA H 1 4.776 0.012 . 1 . . . . . 464 . . . 6175 1 274 . 1 1 26 26 ARG HB2 H 1 1.851 0.005 . 1 . . . . . 464 . . . 6175 1 275 . 1 1 26 26 ARG HB3 H 1 1.689 0.008 . 1 . . . . . 464 . . . 6175 1 276 . 1 1 26 26 ARG HE H 1 6.038 0.009 . 1 . . . . . 464 . . . 6175 1 277 . 1 1 26 26 ARG HG2 H 1 1.180 0.002 . 1 . . . . . 464 . . . 6175 1 278 . 1 1 26 26 ARG HG3 H 1 1.129 0.004 . 1 . . . . . 464 . . . 6175 1 279 . 1 1 26 26 ARG N N 15 120.898 0.027 . 1 . . . . . 464 . . . 6175 1 280 . 1 1 26 26 ARG NE N 15 109.855 0.018 . 1 . . . . . 464 . . . 6175 1 281 . 1 1 26 26 ARG HD2 H 1 2.726 0.010 . 1 . . . . . 464 . . . 6175 1 282 . 1 1 26 26 ARG HD3 H 1 2.726 0.010 . 1 . . . . . 464 . . . 6175 1 283 . 1 1 27 27 MET C C 13 174.855 0.005 . 1 . . . . . 465 . . . 6175 1 284 . 1 1 27 27 MET CA C 13 54.190 0.096 . 1 . . . . . 465 . . . 6175 1 285 . 1 1 27 27 MET CB C 13 36.923 0.111 . 1 . . . . . 465 . . . 6175 1 286 . 1 1 27 27 MET CG C 13 31.125 0.009 . 1 . . . . . 465 . . . 6175 1 287 . 1 1 27 27 MET H H 1 8.903 0.007 . 1 . . . . . 465 . . . 6175 1 288 . 1 1 27 27 MET HA H 1 5.688 0.008 . 1 . . . . . 465 . . . 6175 1 289 . 1 1 27 27 MET HG2 H 1 2.145 0.006 . 1 . . . . . 465 . . . 6175 1 290 . 1 1 27 27 MET HG3 H 1 2.067 0.008 . 1 . . . . . 465 . . . 6175 1 291 . 1 1 27 27 MET N N 15 119.721 0.031 . 1 . . . . . 465 . . . 6175 1 292 . 1 1 27 27 MET HB2 H 1 1.856 0.008 . 1 . . . . . 465 . . . 6175 1 293 . 1 1 27 27 MET HB3 H 1 1.856 0.008 . 1 . . . . . 465 . . . 6175 1 294 . 1 1 28 28 ARG C C 13 173.491 0.004 . 1 . . . . . 466 . . . 6175 1 295 . 1 1 28 28 ARG CA C 13 54.482 0.084 . 1 . . . . . 466 . . . 6175 1 296 . 1 1 28 28 ARG CB C 13 32.551 0.097 . 1 . . . . . 466 . . . 6175 1 297 . 1 1 28 28 ARG CD C 13 42.684 0.057 . 1 . . . . . 466 . . . 6175 1 298 . 1 1 28 28 ARG CG C 13 24.373 0.020 . 1 . . . . . 466 . . . 6175 1 299 . 1 1 28 28 ARG H H 1 8.481 0.008 . 1 . . . . . 466 . . . 6175 1 300 . 1 1 28 28 ARG HA H 1 4.417 0.012 . 1 . . . . . 466 . . . 6175 1 301 . 1 1 28 28 ARG HB2 H 1 1.387 0.007 . 1 . . . . . 466 . . . 6175 1 302 . 1 1 28 28 ARG HB3 H 1 0.426 0.007 . 1 . . . . . 466 . . . 6175 1 303 . 1 1 28 28 ARG HD2 H 1 1.692 0.005 . 1 . . . . . 466 . . . 6175 1 304 . 1 1 28 28 ARG HD3 H 1 0.001 0.006 . 1 . . . . . 466 . . . 6175 1 305 . 1 1 28 28 ARG HE H 1 5.412 0.012 . 1 . . . . . 466 . . . 6175 1 306 . 1 1 28 28 ARG HG2 H 1 0.071 0.012 . 1 . . . . . 466 . . . 6175 1 307 . 1 1 28 28 ARG HG3 H 1 -0.223 0.009 . 1 . . . . . 466 . . . 6175 1 308 . 1 1 28 28 ARG N N 15 121.867 0.048 . 1 . . . . . 466 . . . 6175 1 309 . 1 1 28 28 ARG NE N 15 112.413 0.052 . 1 . . . . . 466 . . . 6175 1 310 . 1 1 29 29 GLN C C 13 174.146 0.009 . 1 . . . . . 467 . . . 6175 1 311 . 1 1 29 29 GLN CA C 13 54.082 0.068 . 1 . . . . . 467 . . . 6175 1 312 . 1 1 29 29 GLN CB C 13 33.736 0.075 . 1 . . . . . 467 . . . 6175 1 313 . 1 1 29 29 GLN CG C 13 33.238 0.041 . 1 . . . . . 467 . . . 6175 1 314 . 1 1 29 29 GLN H H 1 8.551 0.010 . 1 . . . . . 467 . . . 6175 1 315 . 1 1 29 29 GLN HA H 1 5.784 0.012 . 1 . . . . . 467 . . . 6175 1 316 . 1 1 29 29 GLN HE21 H 1 7.570 0.005 . 1 . . . . . 467 . . . 6175 1 317 . 1 1 29 29 GLN HE22 H 1 6.872 0.002 . 1 . . . . . 467 . . . 6175 1 318 . 1 1 29 29 GLN N N 15 116.559 0.057 . 1 . . . . . 467 . . . 6175 1 319 . 1 1 29 29 GLN NE2 N 15 111.929 0.016 . 1 . . . . . 467 . . . 6175 1 320 . 1 1 29 29 GLN HB2 H 1 2.111 0.006 . 1 . . . . . 467 . . . 6175 1 321 . 1 1 29 29 GLN HB3 H 1 2.111 0.006 . 1 . . . . . 467 . . . 6175 1 322 . 1 1 29 29 GLN HG2 H 1 2.270 0.003 . 1 . . . . . 467 . . . 6175 1 323 . 1 1 29 29 GLN HG3 H 1 2.270 0.003 . 1 . . . . . 467 . . . 6175 1 324 . 1 1 30 30 ARG C C 13 172.939 0.007 . 1 . . . . . 468 . . . 6175 1 325 . 1 1 30 30 ARG CA C 13 53.739 0.106 . 1 . . . . . 468 . . . 6175 1 326 . 1 1 30 30 ARG CB C 13 31.797 0.045 . 1 . . . . . 468 . . . 6175 1 327 . 1 1 30 30 ARG CD C 13 41.311 0.060 . 1 . . . . . 468 . . . 6175 1 328 . 1 1 30 30 ARG CG C 13 24.221 0.052 . 1 . . . . . 468 . . . 6175 1 329 . 1 1 30 30 ARG H H 1 9.024 0.006 . 1 . . . . . 468 . . . 6175 1 330 . 1 1 30 30 ARG HA H 1 4.557 0.009 . 1 . . . . . 468 . . . 6175 1 331 . 1 1 30 30 ARG HB2 H 1 1.397 0.008 . 1 . . . . . 468 . . . 6175 1 332 . 1 1 30 30 ARG HB3 H 1 0.584 0.013 . 1 . . . . . 468 . . . 6175 1 333 . 1 1 30 30 ARG HD2 H 1 2.106 0.008 . 1 . . . . . 468 . . . 6175 1 334 . 1 1 30 30 ARG HD3 H 1 -0.491 0.012 . 1 . . . . . 468 . . . 6175 1 335 . 1 1 30 30 ARG HE H 1 5.142 0.000 . 1 . . . . . 468 . . . 6175 1 336 . 1 1 30 30 ARG N N 15 119.722 0.030 . 1 . . . . . 468 . . . 6175 1 337 . 1 1 30 30 ARG NE N 15 112.995 0.000 . 1 . . . . . 468 . . . 6175 1 338 . 1 1 30 30 ARG HG2 H 1 0.407 0.005 . 1 . . . . . 468 . . . 6175 1 339 . 1 1 30 30 ARG HG3 H 1 0.407 0.005 . 1 . . . . . 468 . . . 6175 1 340 . 1 1 31 31 MET C C 13 175.846 0.002 . 1 . . . . . 469 . . . 6175 1 341 . 1 1 31 31 MET CA C 13 53.307 0.127 . 1 . . . . . 469 . . . 6175 1 342 . 1 1 31 31 MET CB C 13 34.672 0.068 . 1 . . . . . 469 . . . 6175 1 343 . 1 1 31 31 MET CG C 13 31.739 0.017 . 1 . . . . . 469 . . . 6175 1 344 . 1 1 31 31 MET H H 1 8.303 0.006 . 1 . . . . . 469 . . . 6175 1 345 . 1 1 31 31 MET HA H 1 4.697 0.004 . 1 . . . . . 469 . . . 6175 1 346 . 1 1 31 31 MET HB2 H 1 1.904 0.007 . 1 . . . . . 469 . . . 6175 1 347 . 1 1 31 31 MET HB3 H 1 1.799 0.008 . 1 . . . . . 469 . . . 6175 1 348 . 1 1 31 31 MET N N 15 116.709 0.043 . 1 . . . . . 469 . . . 6175 1 349 . 1 1 31 31 MET HG2 H 1 2.455 0.008 . 1 . . . . . 469 . . . 6175 1 350 . 1 1 31 31 MET HG3 H 1 2.455 0.008 . 1 . . . . . 469 . . . 6175 1 351 . 1 1 32 32 LEU C C 13 175.643 0.005 . 1 . . . . . 470 . . . 6175 1 352 . 1 1 32 32 LEU CA C 13 55.226 0.086 . 1 . . . . . 470 . . . 6175 1 353 . 1 1 32 32 LEU CB C 13 42.354 0.069 . 1 . . . . . 470 . . . 6175 1 354 . 1 1 32 32 LEU CD1 C 13 22.094 0.087 . 1 . . . . . 470 . . . 6175 1 355 . 1 1 32 32 LEU CD2 C 13 22.514 0.023 . 1 . . . . . 470 . . . 6175 1 356 . 1 1 32 32 LEU CG C 13 25.944 0.084 . 1 . . . . . 470 . . . 6175 1 357 . 1 1 32 32 LEU H H 1 9.017 0.003 . 1 . . . . . 470 . . . 6175 1 358 . 1 1 32 32 LEU HA H 1 4.195 0.010 . 1 . . . . . 470 . . . 6175 1 359 . 1 1 32 32 LEU HB2 H 1 1.872 0.006 . 1 . . . . . 470 . . . 6175 1 360 . 1 1 32 32 LEU HB3 H 1 1.123 0.007 . 1 . . . . . 470 . . . 6175 1 361 . 1 1 32 32 LEU HG H 1 0.775 0.008 . 1 . . . . . 470 . . . 6175 1 362 . 1 1 32 32 LEU N N 15 123.829 0.064 . 1 . . . . . 470 . . . 6175 1 363 . 1 1 32 32 LEU HD11 H 1 1.098 0.012 . 1 . . . . . 470 . . . 6175 1 364 . 1 1 32 32 LEU HD12 H 1 1.098 0.012 . 1 . . . . . 470 . . . 6175 1 365 . 1 1 32 32 LEU HD13 H 1 1.098 0.012 . 1 . . . . . 470 . . . 6175 1 366 . 1 1 32 32 LEU HD21 H 1 0.431 0.008 . 1 . . . . . 470 . . . 6175 1 367 . 1 1 32 32 LEU HD22 H 1 0.431 0.008 . 1 . . . . . 470 . . . 6175 1 368 . 1 1 32 32 LEU HD23 H 1 0.431 0.008 . 1 . . . . . 470 . . . 6175 1 369 . 1 1 33 33 LYS C C 13 176.642 0.003 . 1 . . . . . 471 . . . 6175 1 370 . 1 1 33 33 LYS CA C 13 56.872 0.080 . 1 . . . . . 471 . . . 6175 1 371 . 1 1 33 33 LYS CB C 13 32.366 0.066 . 1 . . . . . 471 . . . 6175 1 372 . 1 1 33 33 LYS CD C 13 28.355 0.048 . 1 . . . . . 471 . . . 6175 1 373 . 1 1 33 33 LYS CE C 13 41.073 0.060 . 1 . . . . . 471 . . . 6175 1 374 . 1 1 33 33 LYS CG C 13 24.172 0.000 . 1 . . . . . 471 . . . 6175 1 375 . 1 1 33 33 LYS H H 1 9.218 0.008 . 1 . . . . . 471 . . . 6175 1 376 . 1 1 33 33 LYS HA H 1 4.245 0.009 . 1 . . . . . 471 . . . 6175 1 377 . 1 1 33 33 LYS HB2 H 1 1.578 0.005 . 1 . . . . . 471 . . . 6175 1 378 . 1 1 33 33 LYS HB3 H 1 1.292 0.006 . 1 . . . . . 471 . . . 6175 1 379 . 1 1 33 33 LYS HD2 H 1 1.495 0.011 . 1 . . . . . 471 . . . 6175 1 380 . 1 1 33 33 LYS HD3 H 1 1.388 0.009 . 1 . . . . . 471 . . . 6175 1 381 . 1 1 33 33 LYS HG2 H 1 1.316 0.006 . 1 . . . . . 471 . . . 6175 1 382 . 1 1 33 33 LYS HG3 H 1 1.223 0.002 . 1 . . . . . 471 . . . 6175 1 383 . 1 1 33 33 LYS N N 15 129.169 0.028 . 1 . . . . . 471 . . . 6175 1 384 . 1 1 33 33 LYS HE2 H 1 2.783 0.010 . 1 . . . . . 471 . . . 6175 1 385 . 1 1 33 33 LYS HE3 H 1 2.783 0.010 . 1 . . . . . 471 . . . 6175 1 386 . 1 1 34 34 ALA C C 13 173.040 0.005 . 1 . . . . . 472 . . . 6175 1 387 . 1 1 34 34 ALA CA C 13 52.543 0.091 . 1 . . . . . 472 . . . 6175 1 388 . 1 1 34 34 ALA CB C 13 21.398 0.094 . 1 . . . . . 472 . . . 6175 1 389 . 1 1 34 34 ALA H H 1 7.935 0.006 . 1 . . . . . 472 . . . 6175 1 390 . 1 1 34 34 ALA HA H 1 4.266 0.009 . 1 . . . . . 472 . . . 6175 1 391 . 1 1 34 34 ALA N N 15 118.991 0.034 . 1 . . . . . 472 . . . 6175 1 392 . 1 1 34 34 ALA HB1 H 1 1.120 0.008 . 1 . . . . . 472 . . . 6175 1 393 . 1 1 34 34 ALA HB2 H 1 1.120 0.008 . 1 . . . . . 472 . . . 6175 1 394 . 1 1 34 34 ALA HB3 H 1 1.120 0.008 . 1 . . . . . 472 . . . 6175 1 395 . 1 1 35 35 GLN C C 13 174.788 0.009 . 1 . . . . . 473 . . . 6175 1 396 . 1 1 35 35 GLN CA C 13 53.685 0.103 . 1 . . . . . 473 . . . 6175 1 397 . 1 1 35 35 GLN CB C 13 29.431 0.056 . 1 . . . . . 473 . . . 6175 1 398 . 1 1 35 35 GLN CG C 13 33.255 0.038 . 1 . . . . . 473 . . . 6175 1 399 . 1 1 35 35 GLN H H 1 8.490 0.008 . 1 . . . . . 473 . . . 6175 1 400 . 1 1 35 35 GLN HA H 1 4.781 0.009 . 1 . . . . . 473 . . . 6175 1 401 . 1 1 35 35 GLN HB2 H 1 2.011 0.009 . 1 . . . . . 473 . . . 6175 1 402 . 1 1 35 35 GLN HB3 H 1 1.526 0.009 . 1 . . . . . 473 . . . 6175 1 403 . 1 1 35 35 GLN HE21 H 1 7.343 0.004 . 1 . . . . . 473 . . . 6175 1 404 . 1 1 35 35 GLN HE22 H 1 6.691 0.006 . 1 . . . . . 473 . . . 6175 1 405 . 1 1 35 35 GLN HG2 H 1 2.616 0.007 . 1 . . . . . 473 . . . 6175 1 406 . 1 1 35 35 GLN HG3 H 1 1.820 0.008 . 1 . . . . . 473 . . . 6175 1 407 . 1 1 35 35 GLN N N 15 124.042 0.040 . 1 . . . . . 473 . . . 6175 1 408 . 1 1 35 35 GLN NE2 N 15 112.760 0.031 . 1 . . . . . 473 . . . 6175 1 409 . 1 1 36 36 LEU C C 13 176.571 0.009 . 1 . . . . . 474 . . . 6175 1 410 . 1 1 36 36 LEU CA C 13 56.231 0.095 . 1 . . . . . 474 . . . 6175 1 411 . 1 1 36 36 LEU CB C 13 41.090 0.107 . 1 . . . . . 474 . . . 6175 1 412 . 1 1 36 36 LEU CD1 C 13 24.866 0.027 . 1 . . . . . 474 . . . 6175 1 413 . 1 1 36 36 LEU CD2 C 13 22.107 0.084 . 1 . . . . . 474 . . . 6175 1 414 . 1 1 36 36 LEU CG C 13 27.020 0.032 . 1 . . . . . 474 . . . 6175 1 415 . 1 1 36 36 LEU H H 1 9.021 0.007 . 1 . . . . . 474 . . . 6175 1 416 . 1 1 36 36 LEU HA H 1 4.171 0.011 . 1 . . . . . 474 . . . 6175 1 417 . 1 1 36 36 LEU HG H 1 1.491 0.005 . 1 . . . . . 474 . . . 6175 1 418 . 1 1 36 36 LEU N N 15 123.500 0.069 . 1 . . . . . 474 . . . 6175 1 419 . 1 1 36 36 LEU HB2 H 1 1.583 0.005 . 1 . . . . . 474 . . . 6175 1 420 . 1 1 36 36 LEU HB3 H 1 1.583 0.005 . 1 . . . . . 474 . . . 6175 1 421 . 1 1 36 36 LEU HD11 H 1 0.798 0.008 . 1 . . . . . 474 . . . 6175 1 422 . 1 1 36 36 LEU HD12 H 1 0.798 0.008 . 1 . . . . . 474 . . . 6175 1 423 . 1 1 36 36 LEU HD13 H 1 0.798 0.008 . 1 . . . . . 474 . . . 6175 1 424 . 1 1 36 36 LEU HD21 H 1 0.705 0.008 . 1 . . . . . 474 . . . 6175 1 425 . 1 1 36 36 LEU HD22 H 1 0.705 0.008 . 1 . . . . . 474 . . . 6175 1 426 . 1 1 36 36 LEU HD23 H 1 0.705 0.008 . 1 . . . . . 474 . . . 6175 1 427 . 1 1 37 37 ASP C C 13 177.091 0.011 . 1 . . . . . 475 . . . 6175 1 428 . 1 1 37 37 ASP CA C 13 52.176 0.073 . 1 . . . . . 475 . . . 6175 1 429 . 1 1 37 37 ASP CB C 13 42.349 0.076 . 1 . . . . . 475 . . . 6175 1 430 . 1 1 37 37 ASP H H 1 7.677 0.005 . 1 . . . . . 475 . . . 6175 1 431 . 1 1 37 37 ASP HA H 1 4.830 0.008 . 1 . . . . . 475 . . . 6175 1 432 . 1 1 37 37 ASP HB2 H 1 2.794 0.008 . 1 . . . . . 475 . . . 6175 1 433 . 1 1 37 37 ASP HB3 H 1 2.356 0.008 . 1 . . . . . 475 . . . 6175 1 434 . 1 1 37 37 ASP N N 15 117.401 0.037 . 1 . . . . . 475 . . . 6175 1 435 . 1 1 38 38 LEU C C 13 177.667 0.004 . 1 . . . . . 476 . . . 6175 1 436 . 1 1 38 38 LEU CA C 13 56.841 0.085 . 1 . . . . . 476 . . . 6175 1 437 . 1 1 38 38 LEU CB C 13 40.753 0.070 . 1 . . . . . 476 . . . 6175 1 438 . 1 1 38 38 LEU CD1 C 13 24.659 0.053 . 1 . . . . . 476 . . . 6175 1 439 . 1 1 38 38 LEU CD2 C 13 22.162 0.105 . 1 . . . . . 476 . . . 6175 1 440 . 1 1 38 38 LEU CG C 13 26.842 0.030 . 1 . . . . . 476 . . . 6175 1 441 . 1 1 38 38 LEU H H 1 9.034 0.007 . 1 . . . . . 476 . . . 6175 1 442 . 1 1 38 38 LEU HA H 1 3.883 0.009 . 1 . . . . . 476 . . . 6175 1 443 . 1 1 38 38 LEU HB2 H 1 1.643 0.008 . 1 . . . . . 476 . . . 6175 1 444 . 1 1 38 38 LEU HB3 H 1 1.510 0.007 . 1 . . . . . 476 . . . 6175 1 445 . 1 1 38 38 LEU HG H 1 1.653 0.007 . 1 . . . . . 476 . . . 6175 1 446 . 1 1 38 38 LEU N N 15 126.111 0.030 . 1 . . . . . 476 . . . 6175 1 447 . 1 1 38 38 LEU HD11 H 1 0.846 0.012 . 1 . . . . . 476 . . . 6175 1 448 . 1 1 38 38 LEU HD12 H 1 0.846 0.012 . 1 . . . . . 476 . . . 6175 1 449 . 1 1 38 38 LEU HD13 H 1 0.846 0.012 . 1 . . . . . 476 . . . 6175 1 450 . 1 1 38 38 LEU HD21 H 1 0.725 0.008 . 1 . . . . . 476 . . . 6175 1 451 . 1 1 38 38 LEU HD22 H 1 0.725 0.008 . 1 . . . . . 476 . . . 6175 1 452 . 1 1 38 38 LEU HD23 H 1 0.725 0.008 . 1 . . . . . 476 . . . 6175 1 453 . 1 1 39 39 SER C C 13 173.425 0.007 . 1 . . . . . 477 . . . 6175 1 454 . 1 1 39 39 SER CA C 13 59.079 0.072 . 1 . . . . . 477 . . . 6175 1 455 . 1 1 39 39 SER CB C 13 63.834 0.031 . 1 . . . . . 477 . . . 6175 1 456 . 1 1 39 39 SER H H 1 8.908 0.006 . 1 . . . . . 477 . . . 6175 1 457 . 1 1 39 39 SER HA H 1 4.351 0.011 . 1 . . . . . 477 . . . 6175 1 458 . 1 1 39 39 SER HB2 H 1 3.960 0.009 . 1 . . . . . 477 . . . 6175 1 459 . 1 1 39 39 SER HB3 H 1 3.821 0.011 . 1 . . . . . 477 . . . 6175 1 460 . 1 1 39 39 SER N N 15 114.526 0.033 . 1 . . . . . 477 . . . 6175 1 461 . 1 1 40 40 VAL C C 13 172.723 0.000 . 1 . . . . . 478 . . . 6175 1 462 . 1 1 40 40 VAL CA C 13 59.199 0.121 . 1 . . . . . 478 . . . 6175 1 463 . 1 1 40 40 VAL CB C 13 33.775 0.057 . 1 . . . . . 478 . . . 6175 1 464 . 1 1 40 40 VAL CG1 C 13 20.040 0.014 . 1 . . . . . 478 . . . 6175 1 465 . 1 1 40 40 VAL CG2 C 13 20.259 0.003 . 1 . . . . . 478 . . . 6175 1 466 . 1 1 40 40 VAL H H 1 7.625 0.005 . 1 . . . . . 478 . . . 6175 1 467 . 1 1 40 40 VAL HA H 1 4.438 0.009 . 1 . . . . . 478 . . . 6175 1 468 . 1 1 40 40 VAL HB H 1 1.951 0.007 . 1 . . . . . 478 . . . 6175 1 469 . 1 1 40 40 VAL N N 15 125.742 0.037 . 1 . . . . . 478 . . . 6175 1 470 . 1 1 40 40 VAL HG11 H 1 0.914 0.007 . 1 . . . . . 478 . . . 6175 1 471 . 1 1 40 40 VAL HG12 H 1 0.914 0.007 . 1 . . . . . 478 . . . 6175 1 472 . 1 1 40 40 VAL HG13 H 1 0.914 0.007 . 1 . . . . . 478 . . . 6175 1 473 . 1 1 40 40 VAL HG21 H 1 0.766 0.006 . 1 . . . . . 478 . . . 6175 1 474 . 1 1 40 40 VAL HG22 H 1 0.766 0.006 . 1 . . . . . 478 . . . 6175 1 475 . 1 1 40 40 VAL HG23 H 1 0.766 0.006 . 1 . . . . . 478 . . . 6175 1 476 . 1 1 41 41 PRO C C 13 175.350 0.000 . 1 . . . . . 479 . . . 6175 1 477 . 1 1 41 41 PRO CA C 13 62.224 0.098 . 1 . . . . . 479 . . . 6175 1 478 . 1 1 41 41 PRO CB C 13 32.688 0.066 . 1 . . . . . 479 . . . 6175 1 479 . 1 1 41 41 PRO CD C 13 50.686 0.009 . 1 . . . . . 479 . . . 6175 1 480 . 1 1 41 41 PRO CG C 13 26.740 0.052 . 1 . . . . . 479 . . . 6175 1 481 . 1 1 41 41 PRO HA H 1 4.249 0.009 . 1 . . . . . 479 . . . 6175 1 482 . 1 1 41 41 PRO HB2 H 1 2.240 0.009 . 1 . . . . . 479 . . . 6175 1 483 . 1 1 41 41 PRO HB3 H 1 1.764 0.014 . 1 . . . . . 479 . . . 6175 1 484 . 1 1 41 41 PRO HD2 H 1 3.726 0.008 . 1 . . . . . 479 . . . 6175 1 485 . 1 1 41 41 PRO HD3 H 1 3.726 0.008 . 1 . . . . . 479 . . . 6175 1 486 . 1 1 41 41 PRO HG2 H 1 1.914 0.008 . 1 . . . . . 479 . . . 6175 1 487 . 1 1 41 41 PRO HG3 H 1 1.914 0.008 . 1 . . . . . 479 . . . 6175 1 488 . 1 1 42 42 CYS CA C 13 51.110 0.049 . 1 . . . . . 480 . . . 6175 1 489 . 1 1 42 42 CYS CB C 13 40.841 0.060 . 1 . . . . . 480 . . . 6175 1 490 . 1 1 42 42 CYS H H 1 8.600 0.008 . 1 . . . . . 480 . . . 6175 1 491 . 1 1 42 42 CYS HA H 1 5.185 0.008 . 1 . . . . . 480 . . . 6175 1 492 . 1 1 42 42 CYS HB2 H 1 2.972 0.007 . 1 . . . . . 480 . . . 6175 1 493 . 1 1 42 42 CYS HB3 H 1 2.473 0.010 . 1 . . . . . 480 . . . 6175 1 494 . 1 1 42 42 CYS N N 15 116.327 0.037 . 1 . . . . . 480 . . . 6175 1 495 . 1 1 43 43 PRO C C 13 178.209 0.009 . 1 . . . . . 481 . . . 6175 1 496 . 1 1 43 43 PRO CA C 13 63.136 0.093 . 1 . . . . . 481 . . . 6175 1 497 . 1 1 43 43 PRO CB C 13 32.865 0.069 . 1 . . . . . 481 . . . 6175 1 498 . 1 1 43 43 PRO CD C 13 48.954 0.077 . 1 . . . . . 481 . . . 6175 1 499 . 1 1 43 43 PRO CG C 13 25.611 0.043 . 1 . . . . . 481 . . . 6175 1 500 . 1 1 43 43 PRO HA H 1 4.764 0.009 . 1 . . . . . 481 . . . 6175 1 501 . 1 1 43 43 PRO HB2 H 1 2.258 0.007 . 1 . . . . . 481 . . . 6175 1 502 . 1 1 43 43 PRO HB3 H 1 2.160 0.006 . 1 . . . . . 481 . . . 6175 1 503 . 1 1 43 43 PRO HD2 H 1 3.568 0.008 . 1 . . . . . 481 . . . 6175 1 504 . 1 1 43 43 PRO HD3 H 1 3.405 0.007 . 1 . . . . . 481 . . . 6175 1 505 . 1 1 43 43 PRO HG2 H 1 1.950 0.008 . 1 . . . . . 481 . . . 6175 1 506 . 1 1 43 43 PRO HG3 H 1 1.950 0.008 . 1 . . . . . 481 . . . 6175 1 507 . 1 1 44 44 ASP C C 13 175.098 0.000 . 1 . . . . . 482 . . . 6175 1 508 . 1 1 44 44 ASP CA C 13 54.494 0.082 . 1 . . . . . 482 . . . 6175 1 509 . 1 1 44 44 ASP CB C 13 39.604 0.059 . 1 . . . . . 482 . . . 6175 1 510 . 1 1 44 44 ASP H H 1 7.721 0.005 . 1 . . . . . 482 . . . 6175 1 511 . 1 1 44 44 ASP HA H 1 5.039 0.007 . 1 . . . . . 482 . . . 6175 1 512 . 1 1 44 44 ASP HB2 H 1 2.655 0.006 . 1 . . . . . 482 . . . 6175 1 513 . 1 1 44 44 ASP HB3 H 1 2.189 0.008 . 1 . . . . . 482 . . . 6175 1 514 . 1 1 44 44 ASP N N 15 122.368 0.038 . 1 . . . . . 482 . . . 6175 1 515 . 1 1 45 45 THR C C 13 173.928 0.012 . 1 . . . . . 483 . . . 6175 1 516 . 1 1 45 45 THR CA C 13 61.495 0.087 . 1 . . . . . 483 . . . 6175 1 517 . 1 1 45 45 THR CB C 13 69.037 0.053 . 1 . . . . . 483 . . . 6175 1 518 . 1 1 45 45 THR CG2 C 13 21.997 0.040 . 1 . . . . . 483 . . . 6175 1 519 . 1 1 45 45 THR H H 1 8.289 0.006 . 1 . . . . . 483 . . . 6175 1 520 . 1 1 45 45 THR HA H 1 3.680 0.006 . 1 . . . . . 483 . . . 6175 1 521 . 1 1 45 45 THR HB H 1 4.804 0.005 . 1 . . . . . 483 . . . 6175 1 522 . 1 1 45 45 THR N N 15 108.972 0.034 . 1 . . . . . 483 . . . 6175 1 523 . 1 1 45 45 THR HG21 H 1 1.087 0.010 . 1 . . . . . 483 . . . 6175 1 524 . 1 1 45 45 THR HG22 H 1 1.087 0.010 . 1 . . . . . 483 . . . 6175 1 525 . 1 1 45 45 THR HG23 H 1 1.087 0.010 . 1 . . . . . 483 . . . 6175 1 526 . 1 1 46 46 GLN C C 13 173.543 0.005 . 1 . . . . . 484 . . . 6175 1 527 . 1 1 46 46 GLN CA C 13 54.889 0.067 . 1 . . . . . 484 . . . 6175 1 528 . 1 1 46 46 GLN CB C 13 33.300 0.055 . 1 . . . . . 484 . . . 6175 1 529 . 1 1 46 46 GLN CG C 13 34.435 0.038 . 1 . . . . . 484 . . . 6175 1 530 . 1 1 46 46 GLN H H 1 8.175 0.008 . 1 . . . . . 484 . . . 6175 1 531 . 1 1 46 46 GLN HA H 1 5.335 0.007 . 1 . . . . . 484 . . . 6175 1 532 . 1 1 46 46 GLN HB2 H 1 2.029 0.010 . 1 . . . . . 484 . . . 6175 1 533 . 1 1 46 46 GLN HB3 H 1 1.824 0.007 . 1 . . . . . 484 . . . 6175 1 534 . 1 1 46 46 GLN HE21 H 1 7.417 0.003 . 1 . . . . . 484 . . . 6175 1 535 . 1 1 46 46 GLN HE22 H 1 7.028 0.006 . 1 . . . . . 484 . . . 6175 1 536 . 1 1 46 46 GLN HG2 H 1 2.422 0.009 . 1 . . . . . 484 . . . 6175 1 537 . 1 1 46 46 GLN HG3 H 1 2.210 0.007 . 1 . . . . . 484 . . . 6175 1 538 . 1 1 46 46 GLN N N 15 118.417 0.034 . 1 . . . . . 484 . . . 6175 1 539 . 1 1 46 46 GLN NE2 N 15 111.562 0.026 . 1 . . . . . 484 . . . 6175 1 540 . 1 1 47 47 ASP C C 13 173.410 0.004 . 1 . . . . . 485 . . . 6175 1 541 . 1 1 47 47 ASP CA C 13 52.550 0.071 . 1 . . . . . 485 . . . 6175 1 542 . 1 1 47 47 ASP CB C 13 44.564 0.052 . 1 . . . . . 485 . . . 6175 1 543 . 1 1 47 47 ASP H H 1 8.217 0.006 . 1 . . . . . 485 . . . 6175 1 544 . 1 1 47 47 ASP HA H 1 4.791 0.010 . 1 . . . . . 485 . . . 6175 1 545 . 1 1 47 47 ASP HB2 H 1 1.616 0.009 . 1 . . . . . 485 . . . 6175 1 546 . 1 1 47 47 ASP HB3 H 1 1.284 0.006 . 1 . . . . . 485 . . . 6175 1 547 . 1 1 47 47 ASP N N 15 123.439 0.032 . 1 . . . . . 485 . . . 6175 1 548 . 1 1 48 48 PHE C C 13 175.362 0.005 . 1 . . . . . 486 . . . 6175 1 549 . 1 1 48 48 PHE CA C 13 56.426 0.086 . 1 . . . . . 486 . . . 6175 1 550 . 1 1 48 48 PHE CB C 13 43.740 0.059 . 1 . . . . . 486 . . . 6175 1 551 . 1 1 48 48 PHE CD1 C 13 131.400 0.000 . 1 . . . . . 486 . . . 6175 1 552 . 1 1 48 48 PHE CD2 C 13 131.400 0.000 . 1 . . . . . 486 . . . 6175 1 553 . 1 1 48 48 PHE CE1 C 13 131.556 0.000 . 1 . . . . . 486 . . . 6175 1 554 . 1 1 48 48 PHE CE2 C 13 131.556 0.000 . 1 . . . . . 486 . . . 6175 1 555 . 1 1 48 48 PHE CZ C 13 129.810 0.000 . 1 . . . . . 486 . . . 6175 1 556 . 1 1 48 48 PHE H H 1 8.246 0.004 . 1 . . . . . 486 . . . 6175 1 557 . 1 1 48 48 PHE HA H 1 5.929 0.009 . 1 . . . . . 486 . . . 6175 1 558 . 1 1 48 48 PHE HB2 H 1 2.937 0.010 . 1 . . . . . 486 . . . 6175 1 559 . 1 1 48 48 PHE HB3 H 1 2.856 0.008 . 1 . . . . . 486 . . . 6175 1 560 . 1 1 48 48 PHE HZ H 1 7.226 0.000 . 1 . . . . . 486 . . . 6175 1 561 . 1 1 48 48 PHE N N 15 119.611 0.034 . 1 . . . . . 486 . . . 6175 1 562 . 1 1 48 48 PHE HD1 H 1 7.163 0.009 . 1 . . . . . 486 . . . 6175 1 563 . 1 1 48 48 PHE HD2 H 1 7.163 0.009 . 1 . . . . . 486 . . . 6175 1 564 . 1 1 48 48 PHE HE1 H 1 7.296 0.000 . 1 . . . . . 486 . . . 6175 1 565 . 1 1 48 48 PHE HE2 H 1 7.296 0.000 . 1 . . . . . 486 . . . 6175 1 566 . 1 1 49 49 GLN C C 13 172.561 0.000 . 1 . . . . . 487 . . . 6175 1 567 . 1 1 49 49 GLN CA C 13 52.661 0.072 . 1 . . . . . 487 . . . 6175 1 568 . 1 1 49 49 GLN CB C 13 31.851 0.052 . 1 . . . . . 487 . . . 6175 1 569 . 1 1 49 49 GLN CG C 13 33.190 0.013 . 1 . . . . . 487 . . . 6175 1 570 . 1 1 49 49 GLN H H 1 8.647 0.005 . 1 . . . . . 487 . . . 6175 1 571 . 1 1 49 49 GLN HA H 1 4.853 0.001 . 1 . . . . . 487 . . . 6175 1 572 . 1 1 49 49 GLN HB2 H 1 1.489 0.007 . 1 . . . . . 487 . . . 6175 1 573 . 1 1 49 49 GLN HB3 H 1 1.314 0.007 . 1 . . . . . 487 . . . 6175 1 574 . 1 1 49 49 GLN HE21 H 1 7.263 0.002 . 1 . . . . . 487 . . . 6175 1 575 . 1 1 49 49 GLN HE22 H 1 6.562 0.005 . 1 . . . . . 487 . . . 6175 1 576 . 1 1 49 49 GLN HG2 H 1 1.923 0.007 . 1 . . . . . 487 . . . 6175 1 577 . 1 1 49 49 GLN HG3 H 1 1.800 0.006 . 1 . . . . . 487 . . . 6175 1 578 . 1 1 49 49 GLN N N 15 119.169 0.035 . 1 . . . . . 487 . . . 6175 1 579 . 1 1 49 49 GLN NE2 N 15 111.736 0.019 . 1 . . . . . 487 . . . 6175 1 580 . 1 1 50 50 PRO C C 13 175.477 0.002 . 1 . . . . . 488 . . . 6175 1 581 . 1 1 50 50 PRO CA C 13 61.754 0.082 . 1 . . . . . 488 . . . 6175 1 582 . 1 1 50 50 PRO CB C 13 32.341 0.062 . 1 . . . . . 488 . . . 6175 1 583 . 1 1 50 50 PRO CD C 13 50.458 0.038 . 1 . . . . . 488 . . . 6175 1 584 . 1 1 50 50 PRO CG C 13 27.014 0.000 . 1 . . . . . 488 . . . 6175 1 585 . 1 1 50 50 PRO HA H 1 5.053 0.008 . 1 . . . . . 488 . . . 6175 1 586 . 1 1 50 50 PRO HB2 H 1 2.295 0.007 . 1 . . . . . 488 . . . 6175 1 587 . 1 1 50 50 PRO HB3 H 1 1.834 0.007 . 1 . . . . . 488 . . . 6175 1 588 . 1 1 50 50 PRO HD2 H 1 3.751 0.010 . 1 . . . . . 488 . . . 6175 1 589 . 1 1 50 50 PRO HD3 H 1 3.529 0.017 . 1 . . . . . 488 . . . 6175 1 590 . 1 1 50 50 PRO HG2 H 1 1.938 0.001 . 1 . . . . . 488 . . . 6175 1 591 . 1 1 50 50 PRO HG3 H 1 1.938 0.001 . 1 . . . . . 488 . . . 6175 1 592 . 1 1 51 51 CYS C C 13 170.816 0.007 . 1 . . . . . 489 . . . 6175 1 593 . 1 1 51 51 CYS CA C 13 54.291 0.101 . 1 . . . . . 489 . . . 6175 1 594 . 1 1 51 51 CYS CB C 13 44.750 0.066 . 1 . . . . . 489 . . . 6175 1 595 . 1 1 51 51 CYS H H 1 7.965 0.006 . 1 . . . . . 489 . . . 6175 1 596 . 1 1 51 51 CYS HA H 1 4.758 0.011 . 1 . . . . . 489 . . . 6175 1 597 . 1 1 51 51 CYS HB2 H 1 3.205 0.007 . 1 . . . . . 489 . . . 6175 1 598 . 1 1 51 51 CYS HB3 H 1 2.873 0.008 . 1 . . . . . 489 . . . 6175 1 599 . 1 1 51 51 CYS N N 15 115.270 0.040 . 1 . . . . . 489 . . . 6175 1 600 . 1 1 52 52 MET C C 13 174.249 0.009 . 1 . . . . . 490 . . . 6175 1 601 . 1 1 52 52 MET CA C 13 54.198 0.061 . 1 . . . . . 490 . . . 6175 1 602 . 1 1 52 52 MET CB C 13 37.258 0.070 . 1 . . . . . 490 . . . 6175 1 603 . 1 1 52 52 MET CE C 13 16.750 0.007 . 1 . . . . . 490 . . . 6175 1 604 . 1 1 52 52 MET CG C 13 32.255 0.016 . 1 . . . . . 490 . . . 6175 1 605 . 1 1 52 52 MET H H 1 8.608 0.005 . 1 . . . . . 490 . . . 6175 1 606 . 1 1 52 52 MET HA H 1 4.567 0.010 . 1 . . . . . 490 . . . 6175 1 607 . 1 1 52 52 MET HB2 H 1 2.123 0.006 . 1 . . . . . 490 . . . 6175 1 608 . 1 1 52 52 MET HB3 H 1 1.858 0.007 . 1 . . . . . 490 . . . 6175 1 609 . 1 1 52 52 MET N N 15 119.058 0.029 . 1 . . . . . 490 . . . 6175 1 610 . 1 1 52 52 MET HE1 H 1 1.843 0.003 . 1 . . . . . 490 . . . 6175 1 611 . 1 1 52 52 MET HE2 H 1 1.843 0.003 . 1 . . . . . 490 . . . 6175 1 612 . 1 1 52 52 MET HE3 H 1 1.843 0.003 . 1 . . . . . 490 . . . 6175 1 613 . 1 1 52 52 MET HG2 H 1 2.322 0.008 . 1 . . . . . 490 . . . 6175 1 614 . 1 1 52 52 MET HG3 H 1 2.322 0.008 . 1 . . . . . 490 . . . 6175 1 615 . 1 1 53 53 GLY C C 13 170.837 0.000 . 1 . . . . . 491 . . . 6175 1 616 . 1 1 53 53 GLY CA C 13 44.612 0.086 . 1 . . . . . 491 . . . 6175 1 617 . 1 1 53 53 GLY H H 1 8.160 0.006 . 1 . . . . . 491 . . . 6175 1 618 . 1 1 53 53 GLY HA2 H 1 4.085 0.007 . 1 . . . . . 491 . . . 6175 1 619 . 1 1 53 53 GLY HA3 H 1 3.293 0.007 . 1 . . . . . 491 . . . 6175 1 620 . 1 1 53 53 GLY N N 15 106.588 0.042 . 1 . . . . . 491 . . . 6175 1 621 . 1 1 54 54 PRO C C 13 177.734 0.000 . 1 . . . . . 492 . . . 6175 1 622 . 1 1 54 54 PRO CA C 13 63.291 0.091 . 1 . . . . . 492 . . . 6175 1 623 . 1 1 54 54 PRO CB C 13 31.537 0.068 . 1 . . . . . 492 . . . 6175 1 624 . 1 1 54 54 PRO CD C 13 49.602 0.050 . 1 . . . . . 492 . . . 6175 1 625 . 1 1 54 54 PRO CG C 13 27.019 0.000 . 1 . . . . . 492 . . . 6175 1 626 . 1 1 54 54 PRO HA H 1 4.300 0.007 . 1 . . . . . 492 . . . 6175 1 627 . 1 1 54 54 PRO HB2 H 1 2.220 0.010 . 1 . . . . . 492 . . . 6175 1 628 . 1 1 54 54 PRO HB3 H 1 1.868 0.006 . 1 . . . . . 492 . . . 6175 1 629 . 1 1 54 54 PRO HD2 H 1 3.654 0.013 . 1 . . . . . 492 . . . 6175 1 630 . 1 1 54 54 PRO HD3 H 1 3.474 0.009 . 1 . . . . . 492 . . . 6175 1 631 . 1 1 54 54 PRO HG2 H 1 1.997 0.008 . 1 . . . . . 492 . . . 6175 1 632 . 1 1 54 54 PRO HG3 H 1 1.997 0.008 . 1 . . . . . 492 . . . 6175 1 633 . 1 1 55 55 GLY C C 13 174.951 0.006 . 1 . . . . . 493 . . . 6175 1 634 . 1 1 55 55 GLY CA C 13 45.277 0.096 . 1 . . . . . 493 . . . 6175 1 635 . 1 1 55 55 GLY H H 1 8.797 0.005 . 1 . . . . . 493 . . . 6175 1 636 . 1 1 55 55 GLY HA2 H 1 3.986 0.010 . 1 . . . . . 493 . . . 6175 1 637 . 1 1 55 55 GLY HA3 H 1 3.735 0.006 . 1 . . . . . 493 . . . 6175 1 638 . 1 1 55 55 GLY N N 15 109.860 0.020 . 1 . . . . . 493 . . . 6175 1 639 . 1 1 56 56 CYS C C 13 174.538 0.014 . 1 . . . . . 494 . . . 6175 1 640 . 1 1 56 56 CYS CA C 13 56.059 0.084 . 1 . . . . . 494 . . . 6175 1 641 . 1 1 56 56 CYS CB C 13 42.038 0.064 . 1 . . . . . 494 . . . 6175 1 642 . 1 1 56 56 CYS H H 1 7.397 0.005 . 1 . . . . . 494 . . . 6175 1 643 . 1 1 56 56 CYS HA H 1 4.518 0.009 . 1 . . . . . 494 . . . 6175 1 644 . 1 1 56 56 CYS HB2 H 1 3.033 0.007 . 1 . . . . . 494 . . . 6175 1 645 . 1 1 56 56 CYS HB3 H 1 2.719 0.008 . 1 . . . . . 494 . . . 6175 1 646 . 1 1 56 56 CYS N N 15 118.681 0.031 . 1 . . . . . 494 . . . 6175 1 647 . 1 1 57 57 SER C C 13 173.804 0.003 . 1 . . . . . 495 . . . 6175 1 648 . 1 1 57 57 SER CA C 13 57.710 0.033 . 1 . . . . . 495 . . . 6175 1 649 . 1 1 57 57 SER CB C 13 63.983 0.054 . 1 . . . . . 495 . . . 6175 1 650 . 1 1 57 57 SER H H 1 8.671 0.007 . 1 . . . . . 495 . . . 6175 1 651 . 1 1 57 57 SER HA H 1 4.444 0.007 . 1 . . . . . 495 . . . 6175 1 652 . 1 1 57 57 SER HB2 H 1 3.808 0.007 . 1 . . . . . 495 . . . 6175 1 653 . 1 1 57 57 SER HB3 H 1 3.743 0.010 . 1 . . . . . 495 . . . 6175 1 654 . 1 1 57 57 SER N N 15 117.867 0.029 . 1 . . . . . 495 . . . 6175 1 655 . 1 1 58 58 ASP C C 13 176.416 0.003 . 1 . . . . . 496 . . . 6175 1 656 . 1 1 58 58 ASP CA C 13 54.404 0.073 . 1 . . . . . 496 . . . 6175 1 657 . 1 1 58 58 ASP CB C 13 40.773 0.061 . 1 . . . . . 496 . . . 6175 1 658 . 1 1 58 58 ASP H H 1 8.516 0.006 . 1 . . . . . 496 . . . 6175 1 659 . 1 1 58 58 ASP HA H 1 4.542 0.018 . 1 . . . . . 496 . . . 6175 1 660 . 1 1 58 58 ASP HB2 H 1 2.670 0.001 . 1 . . . . . 496 . . . 6175 1 661 . 1 1 58 58 ASP HB3 H 1 2.561 0.000 . 1 . . . . . 496 . . . 6175 1 662 . 1 1 58 58 ASP N N 15 122.979 0.032 . 1 . . . . . 496 . . . 6175 1 663 . 1 1 59 59 GLU C C 13 176.265 0.002 . 1 . . . . . 497 . . . 6175 1 664 . 1 1 59 59 GLU CA C 13 56.627 0.058 . 1 . . . . . 497 . . . 6175 1 665 . 1 1 59 59 GLU CB C 13 29.985 0.064 . 1 . . . . . 497 . . . 6175 1 666 . 1 1 59 59 GLU CG C 13 35.915 0.061 . 1 . . . . . 497 . . . 6175 1 667 . 1 1 59 59 GLU H H 1 8.400 0.020 . 1 . . . . . 497 . . . 6175 1 668 . 1 1 59 59 GLU HA H 1 4.196 0.008 . 1 . . . . . 497 . . . 6175 1 669 . 1 1 59 59 GLU HB2 H 1 2.004 0.005 . 1 . . . . . 497 . . . 6175 1 670 . 1 1 59 59 GLU HB3 H 1 1.821 0.007 . 1 . . . . . 497 . . . 6175 1 671 . 1 1 59 59 GLU N N 15 120.610 0.083 . 1 . . . . . 497 . . . 6175 1 672 . 1 1 59 59 GLU HG2 H 1 2.186 0.009 . 1 . . . . . 497 . . . 6175 1 673 . 1 1 59 59 GLU HG3 H 1 2.186 0.009 . 1 . . . . . 497 . . . 6175 1 674 . 1 1 60 60 ASP C C 13 175.580 0.004 . 1 . . . . . 498 . . . 6175 1 675 . 1 1 60 60 ASP CA C 13 54.365 0.065 . 1 . . . . . 498 . . . 6175 1 676 . 1 1 60 60 ASP CB C 13 41.231 0.041 . 1 . . . . . 498 . . . 6175 1 677 . 1 1 60 60 ASP H H 1 8.285 0.006 . 1 . . . . . 498 . . . 6175 1 678 . 1 1 60 60 ASP HA H 1 4.577 0.002 . 1 . . . . . 498 . . . 6175 1 679 . 1 1 60 60 ASP HB2 H 1 2.663 0.001 . 1 . . . . . 498 . . . 6175 1 680 . 1 1 60 60 ASP HB3 H 1 2.549 0.001 . 1 . . . . . 498 . . . 6175 1 681 . 1 1 60 60 ASP N N 15 121.053 0.039 . 1 . . . . . 498 . . . 6175 1 682 . 1 1 61 61 GLY C C 13 178.991 0.000 . 1 . . . . . 499 . . . 6175 1 683 . 1 1 61 61 GLY CA C 13 46.045 0.072 . 1 . . . . . 499 . . . 6175 1 684 . 1 1 61 61 GLY H H 1 7.871 0.006 . 1 . . . . . 499 . . . 6175 1 685 . 1 1 61 61 GLY N N 15 115.031 0.037 . 1 . . . . . 499 . . . 6175 1 686 . 1 1 61 61 GLY HA2 H 1 3.689 0.008 . 1 . . . . . 499 . . . 6175 1 687 . 1 1 61 61 GLY HA3 H 1 3.689 0.008 . 1 . . . . . 499 . . . 6175 1 stop_ save_