data_17193 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17193 _Entry.Title ; NMR Structure in a Membrane Environment Reveals Putative Amyloidogenic Regions of the SEVI Precursor Peptide PAP248-286 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-13 _Entry.Accession_date 2010-09-13 _Entry.Last_release_date 2010-09-24 _Entry.Original_release_date 2010-09-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 'Ravi Prakash Reddy' Nanga . . . 17193 2 'Jeffrey Robert' Brender . . . 17193 3 Subramanian Vivekanandan . . . 17193 4 Nataliya Popovych . . . 17193 5 Ayyalusamy Ramamoorthy . . . 17193 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17193 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PAP248-286 . 17193 Peptide . 17193 SEVI . 17193 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17193 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 253 17193 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 . . 2010-09-24 2010-09-13 original author . 17193 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L3H 'BMRB Entry Tracking System' 17193 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17193 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/ja908170s _Citation.PubMed_ID 19995078 _Citation.Full_citation . _Citation.Title 'NMR structure in a membrane environment reveals putative amyloidogenic regions of the SEVI precursor peptide PAP(248-286).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 131 _Citation.Journal_issue 49 _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 17972 _Citation.Page_last 17979 _Citation.Year 2009 _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 'Ravi Prakash Reddy' Nanga . . . 17193 1 2 'Jeffrey Robert' Brender . . . 17193 1 3 Subramanian Vivekanandan . . . 17193 1 4 Nataliya Popovych . . . 17193 1 5 Ayyalusamy Ramamoorthy . . . 17193 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17193 _Assembly.ID 1 _Assembly.Name 'SEVI precursor peptide PAP' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PAP248-286 1 $PAP248-286 A . yes native no no . . . 17193 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PAP248-286 _Entity.Sf_category entity _Entity.Sf_framecode PAP248-286 _Entity.Entry_ID 17193 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PAP248-286 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIHKQKEKSRLQGGVLVNEI LNHMKRATQIPSYKKLIMY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Prostatic acid phosphatase 248-286 fragment' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17346 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17193 1 2 no BMRB 17347 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17193 1 3 no BMRB 17924 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17193 1 4 no BMRB 17925 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17193 1 5 no BMRB 18287 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17193 1 6 no PDB 1CVI . "Crystal Structure Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17193 1 7 no PDB 1ND5 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17193 1 8 no PDB 1ND6 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17193 1 9 no PDB 2HPA . "Structural Origins Of L(+)-Tartrate Inhibition Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17193 1 10 no PDB 2L3H . "Nmr Structure In A Membrane Environment Reveals Putative Amyloidogenic Regions Of The Sevi Precursor Peptide Pap248-286" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17193 1 11 no PDB 2L77 . "Solution Nmr Structure Of Pap248-286 In 50% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17193 1 12 no PDB 2L79 . "Solution Nmr Structure Of Pap248-286 In 30% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17193 1 13 no DBJ BAD89417 . "Acid phosphatase prostate nirs variant 1 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17193 1 14 no DBJ BAG62248 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17193 1 15 no EMBL CAA36422 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 4.48e-18 . . . . 17193 1 16 no EMBL CAA37673 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 8.16e-18 . . . . 17193 1 17 no GB AAA60021 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17193 1 18 no GB AAA60022 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.01e-17 . . . . 17193 1 19 no GB AAA69694 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17193 1 20 no GB AAB60640 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17193 1 21 no GB AAH07460 . "ACPP protein [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.10e-17 . . . . 17193 1 22 no REF NP_001090 . "prostatic acid phosphatase isoform PAP precursor [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17193 1 23 no REF NP_001127666 . "prostatic acid phosphatase isoform TM-PAP precursor [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.17e-17 . . . . 17193 1 24 no REF NP_001278966 . "prostatic acid phosphatase isoform 3 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17193 1 25 no REF XP_001115549 . "PREDICTED: prostatic acid phosphatase [Macaca mulatta]" . . . . . 100.00 418 97.44 100.00 2.19e-17 . . . . 17193 1 26 no REF XP_001148736 . "PREDICTED: prostatic acid phosphatase [Pan troglodytes]" . . . . . 100.00 418 97.44 97.44 1.00e-16 . . . . 17193 1 27 no SP P15309 . "RecName: Full=Prostatic acid phosphatase; Short=PAP; AltName: Full=5'-nucleotidase; Short=5'-NT; AltName: Full=Ecto-5'-nucleoti" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17193 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 . GLY . 17193 1 2 . ILE . 17193 1 3 . HIS . 17193 1 4 . LYS . 17193 1 5 . GLN . 17193 1 6 . LYS . 17193 1 7 . GLU . 17193 1 8 . LYS . 17193 1 9 . SER . 17193 1 10 . ARG . 17193 1 11 . LEU . 17193 1 12 . GLN . 17193 1 13 . GLY . 17193 1 14 . GLY . 17193 1 15 . VAL . 17193 1 16 . LEU . 17193 1 17 . VAL . 17193 1 18 . ASN . 17193 1 19 . GLU . 17193 1 20 . ILE . 17193 1 21 . LEU . 17193 1 22 . ASN . 17193 1 23 . HIS . 17193 1 24 . MET . 17193 1 25 . LYS . 17193 1 26 . ARG . 17193 1 27 . ALA . 17193 1 28 . THR . 17193 1 29 . GLN . 17193 1 30 . ILE . 17193 1 31 . PRO . 17193 1 32 . SER . 17193 1 33 . TYR . 17193 1 34 . LYS . 17193 1 35 . LYS . 17193 1 36 . LEU . 17193 1 37 . ILE . 17193 1 38 . MET . 17193 1 39 . TYR . 17193 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 17193 1 . ILE 2 2 17193 1 . HIS 3 3 17193 1 . LYS 4 4 17193 1 . GLN 5 5 17193 1 . LYS 6 6 17193 1 . GLU 7 7 17193 1 . LYS 8 8 17193 1 . SER 9 9 17193 1 . ARG 10 10 17193 1 . LEU 11 11 17193 1 . GLN 12 12 17193 1 . GLY 13 13 17193 1 . GLY 14 14 17193 1 . VAL 15 15 17193 1 . LEU 16 16 17193 1 . VAL 17 17 17193 1 . ASN 18 18 17193 1 . GLU 19 19 17193 1 . ILE 20 20 17193 1 . LEU 21 21 17193 1 . ASN 22 22 17193 1 . HIS 23 23 17193 1 . MET 24 24 17193 1 . LYS 25 25 17193 1 . ARG 26 26 17193 1 . ALA 27 27 17193 1 . THR 28 28 17193 1 . GLN 29 29 17193 1 . ILE 30 30 17193 1 . PRO 31 31 17193 1 . SER 32 32 17193 1 . TYR 33 33 17193 1 . LYS 34 34 17193 1 . LYS 35 35 17193 1 . LEU 36 36 17193 1 . ILE 37 37 17193 1 . MET 38 38 17193 1 . TYR 39 39 17193 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 17193 _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 $PAP248-286 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17193 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 17193 _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 $PAP248-286 . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17193 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17193 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PAP248-286 'natural abundance' . . 1 $PAP248-286 . . 2.5 . . mM . . . . 17193 1 2 'sodium chloride' 'natural abundance' . . . . . . 120 . . mM . . . . 17193 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17193 1 4 SDS '[U-99% 2H]' . . . . . . 200 . . mM . . . . 17193 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 17193 1 6 H2O 'natural abundance' . . . . . . 10 . . % . . . . 17193 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17193 _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' 20 . mM 17193 1 pH 7.3 . pH 17193 1 pressure 1 . atm 17193 1 temperature 310 . K 17193 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 17193 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 17193 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17193 1 'structure solution' 17193 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17193 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.16 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17193 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17193 2 processing 17193 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17193 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17193 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17193 3 'data analysis' 17193 3 'peak picking' 17193 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17193 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17193 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17193 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 17193 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17193 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17193 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17193 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . . . . . 17193 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17193 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 17193 1 2 '2D 1H-1H NOESY' . . . 17193 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 GLY HA2 H 1 4.003 0.02 . 1 . . . . 1 GLY HA2 . 17193 1 2 . 1 1 1 1 GLY HA3 H 1 4.110 0.02 . 1 . . . . 1 GLY HA3 . 17193 1 3 . 1 1 2 2 ILE H H 1 8.371 0.02 . 1 . . . . 2 ILE H . 17193 1 4 . 1 1 2 2 ILE HA H 1 4.255 0.02 . 1 . . . . 2 ILE HA . 17193 1 5 . 1 1 2 2 ILE HB H 1 1.968 0.02 . 1 . . . . 2 ILE HB . 17193 1 6 . 1 1 2 2 ILE HG12 H 1 1.303 0.02 . 2 . . . . 2 ILE HG12 . 17193 1 7 . 1 1 2 2 ILE HG13 H 1 1.508 0.02 . 2 . . . . 2 ILE HG13 . 17193 1 8 . 1 1 2 2 ILE HG21 H 1 0.972 0.02 . 1 . . . . 2 ILE MG . 17193 1 9 . 1 1 2 2 ILE HG22 H 1 0.972 0.02 . 1 . . . . 2 ILE MG . 17193 1 10 . 1 1 2 2 ILE HG23 H 1 0.972 0.02 . 1 . . . . 2 ILE MG . 17193 1 11 . 1 1 3 3 HIS H H 1 8.292 0.02 . 1 . . . . 3 HIS H . 17193 1 12 . 1 1 3 3 HIS HA H 1 4.864 0.02 . 1 . . . . 3 HIS HA . 17193 1 13 . 1 1 3 3 HIS HB2 H 1 3.295 0.02 . 2 . . . . 3 HIS HB2 . 17193 1 14 . 1 1 3 3 HIS HB3 H 1 3.439 0.02 . 2 . . . . 3 HIS HB3 . 17193 1 15 . 1 1 3 3 HIS HD2 H 1 7.516 0.02 . 1 . . . . 3 HIS HD2 . 17193 1 16 . 1 1 3 3 HIS HE1 H 1 8.765 0.02 . 1 . . . . 3 HIS HE1 . 17193 1 17 . 1 1 4 4 LYS H H 1 8.133 0.02 . 1 . . . . 4 LYS H . 17193 1 18 . 1 1 4 4 LYS HA H 1 4.358 0.02 . 1 . . . . 4 LYS HA . 17193 1 19 . 1 1 4 4 LYS HB2 H 1 1.884 0.02 . 2 . . . . 4 LYS HB2 . 17193 1 20 . 1 1 4 4 LYS HB3 H 1 1.951 0.02 . 2 . . . . 4 LYS HB3 . 17193 1 21 . 1 1 4 4 LYS HD2 H 1 1.814 0.02 . 1 . . . . 4 LYS HD2 . 17193 1 22 . 1 1 4 4 LYS HD3 H 1 1.814 0.02 . 1 . . . . 4 LYS HD3 . 17193 1 23 . 1 1 4 4 LYS HE2 H 1 3.134 0.02 . 1 . . . . 4 LYS HE2 . 17193 1 24 . 1 1 4 4 LYS HE3 H 1 3.134 0.02 . 1 . . . . 4 LYS HE3 . 17193 1 25 . 1 1 4 4 LYS HG2 H 1 1.554 0.02 . 1 . . . . 4 LYS HG2 . 17193 1 26 . 1 1 4 4 LYS HG3 H 1 1.554 0.02 . 1 . . . . 4 LYS HG3 . 17193 1 27 . 1 1 5 5 GLN H H 1 8.290 0.02 . 1 . . . . 5 GLN H . 17193 1 28 . 1 1 5 5 GLN HA H 1 4.405 0.02 . 1 . . . . 5 GLN HA . 17193 1 29 . 1 1 5 5 GLN HB2 H 1 2.121 0.02 . 2 . . . . 5 GLN HB2 . 17193 1 30 . 1 1 5 5 GLN HB3 H 1 2.207 0.02 . 2 . . . . 5 GLN HB3 . 17193 1 31 . 1 1 5 5 GLN HG2 H 1 2.464 0.02 . 1 . . . . 5 GLN HG2 . 17193 1 32 . 1 1 5 5 GLN HG3 H 1 2.464 0.02 . 1 . . . . 5 GLN HG3 . 17193 1 33 . 1 1 6 6 LYS H H 1 8.219 0.02 . 1 . . . . 6 LYS H . 17193 1 34 . 1 1 6 6 LYS HA H 1 4.403 0.02 . 1 . . . . 6 LYS HA . 17193 1 35 . 1 1 6 6 LYS HB2 H 1 1.897 0.02 . 2 . . . . 6 LYS HB2 . 17193 1 36 . 1 1 6 6 LYS HB3 H 1 1.960 0.02 . 2 . . . . 6 LYS HB3 . 17193 1 37 . 1 1 6 6 LYS HD2 H 1 1.813 0.02 . 1 . . . . 6 LYS HD2 . 17193 1 38 . 1 1 6 6 LYS HD3 H 1 1.813 0.02 . 1 . . . . 6 LYS HD3 . 17193 1 39 . 1 1 6 6 LYS HE2 H 1 3.124 0.02 . 1 . . . . 6 LYS HE2 . 17193 1 40 . 1 1 6 6 LYS HE3 H 1 3.124 0.02 . 1 . . . . 6 LYS HE3 . 17193 1 41 . 1 1 6 6 LYS HG2 H 1 1.534 0.02 . 1 . . . . 6 LYS HG2 . 17193 1 42 . 1 1 6 6 LYS HG3 H 1 1.534 0.02 . 1 . . . . 6 LYS HG3 . 17193 1 43 . 1 1 7 7 GLU H H 1 8.352 0.02 . 1 . . . . 7 GLU H . 17193 1 44 . 1 1 7 7 GLU HA H 1 4.436 0.02 . 1 . . . . 7 GLU HA . 17193 1 45 . 1 1 7 7 GLU HB2 H 1 2.119 0.02 . 2 . . . . 7 GLU HB2 . 17193 1 46 . 1 1 7 7 GLU HB3 H 1 2.224 0.02 . 2 . . . . 7 GLU HB3 . 17193 1 47 . 1 1 7 7 GLU HG2 H 1 2.572 0.02 . 1 . . . . 7 GLU HG2 . 17193 1 48 . 1 1 7 7 GLU HG3 H 1 2.572 0.02 . 1 . . . . 7 GLU HG3 . 17193 1 49 . 1 1 8 8 LYS H H 1 8.164 0.02 . 1 . . . . 8 LYS H . 17193 1 50 . 1 1 8 8 LYS HA H 1 4.436 0.02 . 1 . . . . 8 LYS HA . 17193 1 51 . 1 1 8 8 LYS HB2 H 1 1.899 0.02 . 2 . . . . 8 LYS HB2 . 17193 1 52 . 1 1 8 8 LYS HB3 H 1 1.963 0.02 . 2 . . . . 8 LYS HB3 . 17193 1 53 . 1 1 8 8 LYS HD2 H 1 1.805 0.02 . 1 . . . . 8 LYS HD2 . 17193 1 54 . 1 1 8 8 LYS HD3 H 1 1.805 0.02 . 1 . . . . 8 LYS HD3 . 17193 1 55 . 1 1 8 8 LYS HE2 H 1 3.120 0.02 . 1 . . . . 8 LYS HE2 . 17193 1 56 . 1 1 8 8 LYS HE3 H 1 3.120 0.02 . 1 . . . . 8 LYS HE3 . 17193 1 57 . 1 1 8 8 LYS HG2 H 1 1.529 0.02 . 1 . . . . 8 LYS HG2 . 17193 1 58 . 1 1 8 8 LYS HG3 H 1 1.529 0.02 . 1 . . . . 8 LYS HG3 . 17193 1 59 . 1 1 9 9 SER H H 1 8.220 0.02 . 1 . . . . 9 SER H . 17193 1 60 . 1 1 9 9 SER HA H 1 4.583 0.02 . 1 . . . . 9 SER HA . 17193 1 61 . 1 1 9 9 SER HB2 H 1 3.980 0.02 . 2 . . . . 9 SER HB2 . 17193 1 62 . 1 1 9 9 SER HB3 H 1 4.030 0.02 . 2 . . . . 9 SER HB3 . 17193 1 63 . 1 1 10 10 ARG H H 1 8.292 0.02 . 1 . . . . 10 ARG H . 17193 1 64 . 1 1 10 10 ARG HA H 1 4.428 0.02 . 1 . . . . 10 ARG HA . 17193 1 65 . 1 1 10 10 ARG HB2 H 1 1.947 0.02 . 2 . . . . 10 ARG HB2 . 17193 1 66 . 1 1 10 10 ARG HB3 H 1 2.025 0.02 . 2 . . . . 10 ARG HB3 . 17193 1 67 . 1 1 10 10 ARG HD2 H 1 3.299 0.02 . 1 . . . . 10 ARG HD2 . 17193 1 68 . 1 1 10 10 ARG HD3 H 1 3.299 0.02 . 1 . . . . 10 ARG HD3 . 17193 1 69 . 1 1 10 10 ARG HE H 1 7.282 0.02 . 1 . . . . 10 ARG HE . 17193 1 70 . 1 1 10 10 ARG HG2 H 1 1.810 0.02 . 1 . . . . 10 ARG HG2 . 17193 1 71 . 1 1 10 10 ARG HG3 H 1 1.810 0.02 . 1 . . . . 10 ARG HG3 . 17193 1 72 . 1 1 11 11 LEU H H 1 7.980 0.02 . 1 . . . . 11 LEU H . 17193 1 73 . 1 1 11 11 LEU HA H 1 4.560 0.02 . 1 . . . . 11 LEU HA . 17193 1 74 . 1 1 11 11 LEU HB2 H 1 1.880 0.02 . 1 . . . . 11 LEU HB2 . 17193 1 75 . 1 1 11 11 LEU HB3 H 1 1.880 0.02 . 1 . . . . 11 LEU HB3 . 17193 1 76 . 1 1 11 11 LEU HD11 H 1 1.005 0.02 . 2 . . . . 11 LEU MD1 . 17193 1 77 . 1 1 11 11 LEU HD12 H 1 1.005 0.02 . 2 . . . . 11 LEU MD1 . 17193 1 78 . 1 1 11 11 LEU HD13 H 1 1.005 0.02 . 2 . . . . 11 LEU MD1 . 17193 1 79 . 1 1 11 11 LEU HD21 H 1 1.054 0.02 . 2 . . . . 11 LEU MD2 . 17193 1 80 . 1 1 11 11 LEU HD22 H 1 1.054 0.02 . 2 . . . . 11 LEU MD2 . 17193 1 81 . 1 1 11 11 LEU HD23 H 1 1.054 0.02 . 2 . . . . 11 LEU MD2 . 17193 1 82 . 1 1 11 11 LEU HG H 1 1.771 0.02 . 1 . . . . 11 LEU HG . 17193 1 83 . 1 1 12 12 GLN H H 1 8.019 0.02 . 1 . . . . 12 GLN H . 17193 1 84 . 1 1 12 12 GLN HA H 1 4.492 0.02 . 1 . . . . 12 GLN HA . 17193 1 85 . 1 1 12 12 GLN HB2 H 1 2.137 0.02 . 2 . . . . 12 GLN HB2 . 17193 1 86 . 1 1 12 12 GLN HB3 H 1 2.315 0.02 . 2 . . . . 12 GLN HB3 . 17193 1 87 . 1 1 13 13 GLY H H 1 8.385 0.02 . 1 . . . . 13 GLY H . 17193 1 88 . 1 1 13 13 GLY HA2 H 1 4.057 0.02 . 1 . . . . 13 GLY HA2 . 17193 1 89 . 1 1 13 13 GLY HA3 H 1 4.057 0.02 . 1 . . . . 13 GLY HA3 . 17193 1 90 . 1 1 14 14 GLY H H 1 8.314 0.02 . 1 . . . . 14 GLY H . 17193 1 91 . 1 1 14 14 GLY HA2 H 1 4.112 0.02 . 1 . . . . 14 GLY HA2 . 17193 1 92 . 1 1 14 14 GLY HA3 H 1 4.112 0.02 . 1 . . . . 14 GLY HA3 . 17193 1 93 . 1 1 15 15 VAL H H 1 7.867 0.02 . 1 . . . . 15 VAL H . 17193 1 94 . 1 1 15 15 VAL HA H 1 3.960 0.02 . 1 . . . . 15 VAL HA . 17193 1 95 . 1 1 15 15 VAL HB H 1 2.250 0.02 . 1 . . . . 15 VAL HB . 17193 1 96 . 1 1 15 15 VAL HG11 H 1 1.082 0.02 . 2 . . . . 15 VAL MG1 . 17193 1 97 . 1 1 15 15 VAL HG12 H 1 1.082 0.02 . 2 . . . . 15 VAL MG1 . 17193 1 98 . 1 1 15 15 VAL HG13 H 1 1.082 0.02 . 2 . . . . 15 VAL MG1 . 17193 1 99 . 1 1 15 15 VAL HG21 H 1 1.169 0.02 . 2 . . . . 15 VAL MG2 . 17193 1 100 . 1 1 15 15 VAL HG22 H 1 1.169 0.02 . 2 . . . . 15 VAL MG2 . 17193 1 101 . 1 1 15 15 VAL HG23 H 1 1.169 0.02 . 2 . . . . 15 VAL MG2 . 17193 1 102 . 1 1 16 16 LEU H H 1 8.268 0.02 . 1 . . . . 16 LEU H . 17193 1 103 . 1 1 16 16 LEU HA H 1 4.285 0.02 . 1 . . . . 16 LEU HA . 17193 1 104 . 1 1 16 16 LEU HD11 H 1 1.009 0.02 . 2 . . . . 16 LEU MD1 . 17193 1 105 . 1 1 16 16 LEU HD12 H 1 1.009 0.02 . 2 . . . . 16 LEU MD1 . 17193 1 106 . 1 1 16 16 LEU HD13 H 1 1.009 0.02 . 2 . . . . 16 LEU MD1 . 17193 1 107 . 1 1 16 16 LEU HD21 H 1 1.172 0.02 . 2 . . . . 16 LEU MD2 . 17193 1 108 . 1 1 16 16 LEU HD22 H 1 1.172 0.02 . 2 . . . . 16 LEU MD2 . 17193 1 109 . 1 1 16 16 LEU HD23 H 1 1.172 0.02 . 2 . . . . 16 LEU MD2 . 17193 1 110 . 1 1 17 17 VAL H H 1 7.989 0.02 . 1 . . . . 17 VAL H . 17193 1 111 . 1 1 17 17 VAL HA H 1 3.630 0.02 . 1 . . . . 17 VAL HA . 17193 1 112 . 1 1 17 17 VAL HB H 1 2.148 0.02 . 1 . . . . 17 VAL HB . 17193 1 113 . 1 1 17 17 VAL HG11 H 1 1.069 0.02 . 2 . . . . 17 VAL MG1 . 17193 1 114 . 1 1 17 17 VAL HG12 H 1 1.069 0.02 . 2 . . . . 17 VAL MG1 . 17193 1 115 . 1 1 17 17 VAL HG13 H 1 1.069 0.02 . 2 . . . . 17 VAL MG1 . 17193 1 116 . 1 1 17 17 VAL HG21 H 1 1.175 0.02 . 2 . . . . 17 VAL MG2 . 17193 1 117 . 1 1 17 17 VAL HG22 H 1 1.175 0.02 . 2 . . . . 17 VAL MG2 . 17193 1 118 . 1 1 17 17 VAL HG23 H 1 1.175 0.02 . 2 . . . . 17 VAL MG2 . 17193 1 119 . 1 1 18 18 ASN H H 1 8.069 0.02 . 1 . . . . 18 ASN H . 17193 1 120 . 1 1 18 18 ASN HA H 1 4.494 0.02 . 1 . . . . 18 ASN HA . 17193 1 121 . 1 1 18 18 ASN HB2 H 1 2.847 0.02 . 2 . . . . 18 ASN HB2 . 17193 1 122 . 1 1 18 18 ASN HB3 H 1 3.018 0.02 . 2 . . . . 18 ASN HB3 . 17193 1 123 . 1 1 19 19 GLU H H 1 8.263 0.02 . 1 . . . . 19 GLU H . 17193 1 124 . 1 1 19 19 GLU HA H 1 4.223 0.02 . 1 . . . . 19 GLU HA . 17193 1 125 . 1 1 19 19 GLU HG2 H 1 2.495 0.02 . 2 . . . . 19 GLU HG2 . 17193 1 126 . 1 1 19 19 GLU HG3 H 1 2.636 0.02 . 2 . . . . 19 GLU HG3 . 17193 1 127 . 1 1 20 20 ILE H H 1 8.263 0.02 . 1 . . . . 20 ILE H . 17193 1 128 . 1 1 20 20 ILE HA H 1 4.412 0.02 . 1 . . . . 20 ILE HA . 17193 1 129 . 1 1 20 20 ILE HG21 H 1 1.069 0.02 . 1 . . . . 20 ILE MG . 17193 1 130 . 1 1 20 20 ILE HG22 H 1 1.069 0.02 . 1 . . . . 20 ILE MG . 17193 1 131 . 1 1 20 20 ILE HG23 H 1 1.069 0.02 . 1 . . . . 20 ILE MG . 17193 1 132 . 1 1 21 21 LEU H H 1 8.418 0.02 . 1 . . . . 21 LEU H . 17193 1 133 . 1 1 21 21 LEU HA H 1 3.783 0.02 . 1 . . . . 21 LEU HA . 17193 1 134 . 1 1 21 21 LEU HB2 H 1 1.990 0.02 . 2 . . . . 21 LEU HB2 . 17193 1 135 . 1 1 21 21 LEU HB3 H 1 2.150 0.02 . 2 . . . . 21 LEU HB3 . 17193 1 136 . 1 1 21 21 LEU HD11 H 1 0.920 0.02 . 2 . . . . 21 LEU MD1 . 17193 1 137 . 1 1 21 21 LEU HD12 H 1 0.920 0.02 . 2 . . . . 21 LEU MD1 . 17193 1 138 . 1 1 21 21 LEU HD13 H 1 0.920 0.02 . 2 . . . . 21 LEU MD1 . 17193 1 139 . 1 1 21 21 LEU HD21 H 1 1.020 0.02 . 2 . . . . 21 LEU MD2 . 17193 1 140 . 1 1 21 21 LEU HD22 H 1 1.020 0.02 . 2 . . . . 21 LEU MD2 . 17193 1 141 . 1 1 21 21 LEU HD23 H 1 1.020 0.02 . 2 . . . . 21 LEU MD2 . 17193 1 142 . 1 1 21 21 LEU HG H 1 1.124 0.02 . 1 . . . . 21 LEU HG . 17193 1 143 . 1 1 22 22 ASN H H 1 8.248 0.02 . 1 . . . . 22 ASN H . 17193 1 144 . 1 1 22 22 ASN HA H 1 4.586 0.02 . 1 . . . . 22 ASN HA . 17193 1 145 . 1 1 22 22 ASN HB2 H 1 2.779 0.02 . 2 . . . . 22 ASN HB2 . 17193 1 146 . 1 1 22 22 ASN HB3 H 1 2.995 0.02 . 2 . . . . 22 ASN HB3 . 17193 1 147 . 1 1 23 23 HIS H H 1 8.026 0.02 . 1 . . . . 23 HIS H . 17193 1 148 . 1 1 23 23 HIS HA H 1 4.634 0.02 . 1 . . . . 23 HIS HA . 17193 1 149 . 1 1 23 23 HIS HB2 H 1 3.285 0.02 . 2 . . . . 23 HIS HB2 . 17193 1 150 . 1 1 23 23 HIS HB3 H 1 3.601 0.02 . 2 . . . . 23 HIS HB3 . 17193 1 151 . 1 1 23 23 HIS HD2 H 1 7.674 0.02 . 1 . . . . 23 HIS HD2 . 17193 1 152 . 1 1 23 23 HIS HE1 H 1 8.897 0.02 . 1 . . . . 23 HIS HE1 . 17193 1 153 . 1 1 24 24 MET HA H 1 3.833 0.02 . 1 . . . . 24 MET HA . 17193 1 154 . 1 1 24 24 MET HB2 H 1 1.962 0.02 . 1 . . . . 24 MET HB2 . 17193 1 155 . 1 1 24 24 MET HB3 H 1 1.962 0.02 . 1 . . . . 24 MET HB3 . 17193 1 156 . 1 1 26 26 ARG HA H 1 4.396 0.02 . 1 . . . . 26 ARG HA . 17193 1 157 . 1 1 26 26 ARG HB2 H 1 1.951 0.02 . 2 . . . . 26 ARG HB2 . 17193 1 158 . 1 1 26 26 ARG HB3 H 1 2.033 0.02 . 2 . . . . 26 ARG HB3 . 17193 1 159 . 1 1 26 26 ARG HD2 H 1 3.290 0.02 . 1 . . . . 26 ARG HD2 . 17193 1 160 . 1 1 26 26 ARG HD3 H 1 3.290 0.02 . 1 . . . . 26 ARG HD3 . 17193 1 161 . 1 1 26 26 ARG HE H 1 7.188 0.02 . 1 . . . . 26 ARG HE . 17193 1 162 . 1 1 26 26 ARG HG2 H 1 1.814 0.02 . 1 . . . . 26 ARG HG2 . 17193 1 163 . 1 1 26 26 ARG HG3 H 1 1.814 0.02 . 1 . . . . 26 ARG HG3 . 17193 1 164 . 1 1 27 27 ALA H H 1 7.977 0.02 . 1 . . . . 27 ALA H . 17193 1 165 . 1 1 27 27 ALA HA H 1 4.396 0.02 . 1 . . . . 27 ALA HA . 17193 1 166 . 1 1 27 27 ALA HB1 H 1 1.575 0.02 . 1 . . . . 27 ALA MB . 17193 1 167 . 1 1 27 27 ALA HB2 H 1 1.575 0.02 . 1 . . . . 27 ALA MB . 17193 1 168 . 1 1 27 27 ALA HB3 H 1 1.575 0.02 . 1 . . . . 27 ALA MB . 17193 1 169 . 1 1 28 28 THR H H 1 7.840 0.02 . 1 . . . . 28 THR H . 17193 1 170 . 1 1 28 28 THR HA H 1 4.392 0.02 . 1 . . . . 28 THR HA . 17193 1 171 . 1 1 28 28 THR HB H 1 4.343 0.02 . 1 . . . . 28 THR HB . 17193 1 172 . 1 1 28 28 THR HG21 H 1 1.345 0.02 . 1 . . . . 28 THR MG . 17193 1 173 . 1 1 28 28 THR HG22 H 1 1.345 0.02 . 1 . . . . 28 THR MG . 17193 1 174 . 1 1 28 28 THR HG23 H 1 1.345 0.02 . 1 . . . . 28 THR MG . 17193 1 175 . 1 1 29 29 GLN H H 1 8.031 0.02 . 1 . . . . 29 GLN H . 17193 1 176 . 1 1 29 29 GLN HA H 1 4.549 0.02 . 1 . . . . 29 GLN HA . 17193 1 177 . 1 1 29 29 GLN HB2 H 1 2.128 0.02 . 2 . . . . 29 GLN HB2 . 17193 1 178 . 1 1 29 29 GLN HB3 H 1 2.267 0.02 . 2 . . . . 29 GLN HB3 . 17193 1 179 . 1 1 30 30 ILE H H 1 7.895 0.02 . 1 . . . . 30 ILE H . 17193 1 180 . 1 1 30 30 ILE HA H 1 4.324 0.02 . 1 . . . . 30 ILE HA . 17193 1 181 . 1 1 30 30 ILE HB H 1 1.770 0.02 . 1 . . . . 30 ILE HB . 17193 1 182 . 1 1 30 30 ILE HD11 H 1 1.020 0.02 . 1 . . . . 30 ILE MD . 17193 1 183 . 1 1 30 30 ILE HD12 H 1 1.020 0.02 . 1 . . . . 30 ILE MD . 17193 1 184 . 1 1 30 30 ILE HD13 H 1 1.020 0.02 . 1 . . . . 30 ILE MD . 17193 1 185 . 1 1 30 30 ILE HG12 H 1 1.329 0.02 . 2 . . . . 30 ILE HG12 . 17193 1 186 . 1 1 30 30 ILE HG13 H 1 1.081 0.02 . 2 . . . . 30 ILE HG13 . 17193 1 187 . 1 1 31 31 PRO HA H 1 4.324 0.02 . 1 . . . . 31 PRO HA . 17193 1 188 . 1 1 31 31 PRO HB2 H 1 2.420 0.02 . 1 . . . . 31 PRO HB2 . 17193 1 189 . 1 1 31 31 PRO HB3 H 1 2.420 0.02 . 1 . . . . 31 PRO HB3 . 17193 1 190 . 1 1 31 31 PRO HD2 H 1 3.701 0.02 . 1 . . . . 31 PRO HD2 . 17193 1 191 . 1 1 31 31 PRO HD3 H 1 3.701 0.02 . 1 . . . . 31 PRO HD3 . 17193 1 192 . 1 1 31 31 PRO HG2 H 1 2.073 0.02 . 1 . . . . 31 PRO HG2 . 17193 1 193 . 1 1 31 31 PRO HG3 H 1 2.073 0.02 . 1 . . . . 31 PRO HG3 . 17193 1 194 . 1 1 32 32 SER H H 1 7.914 0.02 . 1 . . . . 32 SER H . 17193 1 195 . 1 1 32 32 SER HA H 1 4.484 0.02 . 1 . . . . 32 SER HA . 17193 1 196 . 1 1 32 32 SER HB2 H 1 3.919 0.02 . 2 . . . . 32 SER HB2 . 17193 1 197 . 1 1 32 32 SER HB3 H 1 3.998 0.02 . 2 . . . . 32 SER HB3 . 17193 1 198 . 1 1 33 33 TYR H H 1 8.019 0.02 . 1 . . . . 33 TYR H . 17193 1 199 . 1 1 33 33 TYR HA H 1 4.503 0.02 . 1 . . . . 33 TYR HA . 17193 1 200 . 1 1 33 33 TYR HB2 H 1 3.138 0.02 . 2 . . . . 33 TYR HB2 . 17193 1 201 . 1 1 33 33 TYR HB3 H 1 3.168 0.02 . 2 . . . . 33 TYR HB3 . 17193 1 202 . 1 1 33 33 TYR HD1 H 1 7.168 0.02 . 1 . . . . 33 TYR HD1 . 17193 1 203 . 1 1 33 33 TYR HD2 H 1 7.168 0.02 . 1 . . . . 33 TYR HD2 . 17193 1 204 . 1 1 33 33 TYR HE1 H 1 6.890 0.02 . 1 . . . . 33 TYR HE1 . 17193 1 205 . 1 1 33 33 TYR HE2 H 1 6.890 0.02 . 1 . . . . 33 TYR HE2 . 17193 1 206 . 1 1 34 34 LYS H H 1 7.820 0.02 . 1 . . . . 34 LYS H . 17193 1 207 . 1 1 34 34 LYS HA H 1 4.079 0.02 . 1 . . . . 34 LYS HA . 17193 1 208 . 1 1 34 34 LYS HB2 H 1 1.934 0.02 . 1 . . . . 34 LYS HB2 . 17193 1 209 . 1 1 34 34 LYS HB3 H 1 1.934 0.02 . 1 . . . . 34 LYS HB3 . 17193 1 210 . 1 1 34 34 LYS HD2 H 1 1.763 0.02 . 2 . . . . 34 LYS HD2 . 17193 1 211 . 1 1 34 34 LYS HD3 H 1 1.815 0.02 . 2 . . . . 34 LYS HD3 . 17193 1 212 . 1 1 34 34 LYS HE2 H 1 3.177 0.02 . 1 . . . . 34 LYS HE2 . 17193 1 213 . 1 1 34 34 LYS HE3 H 1 3.177 0.02 . 1 . . . . 34 LYS HE3 . 17193 1 214 . 1 1 34 34 LYS HG2 H 1 1.421 0.02 . 1 . . . . 34 LYS HG2 . 17193 1 215 . 1 1 34 34 LYS HG3 H 1 1.421 0.02 . 1 . . . . 34 LYS HG3 . 17193 1 216 . 1 1 35 35 LYS H H 1 7.698 0.02 . 1 . . . . 35 LYS H . 17193 1 217 . 1 1 35 35 LYS HA H 1 4.259 0.02 . 1 . . . . 35 LYS HA . 17193 1 218 . 1 1 35 35 LYS HB2 H 1 1.932 0.02 . 2 . . . . 35 LYS HB2 . 17193 1 219 . 1 1 35 35 LYS HB3 H 1 1.992 0.02 . 2 . . . . 35 LYS HB3 . 17193 1 220 . 1 1 35 35 LYS HD2 H 1 1.814 0.02 . 1 . . . . 35 LYS HD2 . 17193 1 221 . 1 1 35 35 LYS HD3 H 1 1.814 0.02 . 1 . . . . 35 LYS HD3 . 17193 1 222 . 1 1 36 36 LEU H H 1 7.823 0.02 . 1 . . . . 36 LEU H . 17193 1 223 . 1 1 36 36 LEU HA H 1 4.334 0.02 . 1 . . . . 36 LEU HA . 17193 1 224 . 1 1 36 36 LEU HB2 H 1 1.863 0.02 . 1 . . . . 36 LEU HB2 . 17193 1 225 . 1 1 36 36 LEU HB3 H 1 1.863 0.02 . 1 . . . . 36 LEU HB3 . 17193 1 226 . 1 1 36 36 LEU HD11 H 1 1.007 0.02 . 2 . . . . 36 LEU MD1 . 17193 1 227 . 1 1 36 36 LEU HD12 H 1 1.007 0.02 . 2 . . . . 36 LEU MD1 . 17193 1 228 . 1 1 36 36 LEU HD13 H 1 1.007 0.02 . 2 . . . . 36 LEU MD1 . 17193 1 229 . 1 1 36 36 LEU HD21 H 1 1.075 0.02 . 2 . . . . 36 LEU MD2 . 17193 1 230 . 1 1 36 36 LEU HD22 H 1 1.075 0.02 . 2 . . . . 36 LEU MD2 . 17193 1 231 . 1 1 36 36 LEU HD23 H 1 1.075 0.02 . 2 . . . . 36 LEU MD2 . 17193 1 232 . 1 1 37 37 ILE H H 1 7.518 0.02 . 1 . . . . 37 ILE H . 17193 1 233 . 1 1 37 37 ILE HA H 1 4.257 0.02 . 1 . . . . 37 ILE HA . 17193 1 234 . 1 1 37 37 ILE HB H 1 2.073 0.02 . 1 . . . . 37 ILE HB . 17193 1 235 . 1 1 37 37 ILE HG12 H 1 1.363 0.02 . 2 . . . . 37 ILE HG12 . 17193 1 236 . 1 1 37 37 ILE HG13 H 1 1.610 0.02 . 2 . . . . 37 ILE HG13 . 17193 1 237 . 1 1 37 37 ILE HG21 H 1 1.012 0.02 . 1 . . . . 37 ILE MG . 17193 1 238 . 1 1 37 37 ILE HG22 H 1 1.012 0.02 . 1 . . . . 37 ILE MG . 17193 1 239 . 1 1 37 37 ILE HG23 H 1 1.012 0.02 . 1 . . . . 37 ILE MG . 17193 1 240 . 1 1 38 38 MET H H 1 7.854 0.02 . 1 . . . . 38 MET H . 17193 1 241 . 1 1 38 38 MET HA H 1 4.520 0.02 . 1 . . . . 38 MET HA . 17193 1 242 . 1 1 38 38 MET HB2 H 1 2.057 0.02 . 2 . . . . 38 MET HB2 . 17193 1 243 . 1 1 38 38 MET HB3 H 1 2.098 0.02 . 2 . . . . 38 MET HB3 . 17193 1 244 . 1 1 38 38 MET HG2 H 1 2.546 0.02 . 2 . . . . 38 MET HG2 . 17193 1 245 . 1 1 38 38 MET HG3 H 1 2.618 0.02 . 2 . . . . 38 MET HG3 . 17193 1 246 . 1 1 39 39 TYR H H 1 7.705 0.02 . 1 . . . . 39 TYR H . 17193 1 247 . 1 1 39 39 TYR HA H 1 4.631 0.02 . 1 . . . . 39 TYR HA . 17193 1 248 . 1 1 39 39 TYR HB2 H 1 3.124 0.02 . 2 . . . . 39 TYR HB2 . 17193 1 249 . 1 1 39 39 TYR HB3 H 1 3.199 0.02 . 2 . . . . 39 TYR HB3 . 17193 1 250 . 1 1 39 39 TYR HD1 H 1 7.219 0.02 . 1 . . . . 39 TYR HD1 . 17193 1 251 . 1 1 39 39 TYR HD2 H 1 7.219 0.02 . 1 . . . . 39 TYR HD2 . 17193 1 252 . 1 1 39 39 TYR HE1 H 1 6.917 0.02 . 1 . . . . 39 TYR HE1 . 17193 1 253 . 1 1 39 39 TYR HE2 H 1 6.917 0.02 . 1 . . . . 39 TYR HE2 . 17193 1 stop_ save_