data_17346 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17346 _Entry.Title ; Solution NMR structure of PAP248-286 in 50% TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-12-03 _Entry.Accession_date 2010-12-03 _Entry.Last_release_date . _Entry.Original_release_date . _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 . . . 17346 2 JEFFREY BRENDER . R. . 17346 3 NATALIYA POPOVYCH . . . 17346 4 AYYALUSAMY RAMAMOORTHY . . . 17346 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' . 17346 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMYLOID . 17346 PAP248-286 . 17346 SEVI . 17346 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17346 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 266 17346 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 . . 2011-03-24 2010-12-03 update BMRB 'update entry citation' 17346 1 . . 2011-01-27 2010-12-03 original author 'original release' 17346 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17347 'PAP248-286 in 30% TFE' 17346 PDB 2L77 'BMRB Entry Tracking System' 17346 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17346 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21262195 _Citation.Full_citation . _Citation.Title 'The amyloidogenic SEVI precursor, PAP248-286, is highly unfolded in solution despite an underlying helical tendency.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 4 _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 1161 _Citation.Page_last 1169 _Citation.Year 2011 _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 Jeffrey Brender . R. . 17346 1 2 'Ravi Prakash Reddy' Nanga . . . 17346 1 3 Nataliya Popovych . . . 17346 1 4 Ronald Soong . . . 17346 1 5 Peter Macdonald . M. . 17346 1 6 Ayyalusamy Ramamoorthy . . . 17346 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17346 _Assembly.ID 1 _Assembly.Name PAP248-286 _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 $entity A . yes native no no . . . 17346 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17346 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4561.504 _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 17193 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1 2 no BMRB 17347 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1 3 no BMRB 17924 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1 4 no BMRB 17925 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1 5 no BMRB 18287 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17346 1 6 no PDB 1CVI . "Crystal Structure Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17346 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 . . . . 17346 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 . . . . 17346 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 . . . . 17346 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 . . . . 17346 1 11 no PDB 2L77 . "Solution Nmr Structure Of Pap248-286 In 50% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17346 1 12 no PDB 2L79 . "Solution Nmr Structure Of Pap248-286 In 30% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17346 1 13 no DBJ BAD89417 . "Acid phosphatase prostate nirs variant 1 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1 14 no DBJ BAG62248 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1 15 no EMBL CAA36422 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 4.48e-18 . . . . 17346 1 16 no EMBL CAA37673 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 8.16e-18 . . . . 17346 1 17 no GB AAA60021 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1 18 no GB AAA60022 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.01e-17 . . . . 17346 1 19 no GB AAA69694 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1 20 no GB AAB60640 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 1 21 no GB AAH07460 . "ACPP protein [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.10e-17 . . . . 17346 1 22 no REF NP_001090 . "prostatic acid phosphatase isoform PAP precursor [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17346 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 . . . . 17346 1 24 no REF NP_001278966 . "prostatic acid phosphatase isoform 3 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17346 1 25 no REF XP_001115549 . "PREDICTED: prostatic acid phosphatase [Macaca mulatta]" . . . . . 100.00 418 97.44 100.00 2.19e-17 . . . . 17346 1 26 no REF XP_001148736 . "PREDICTED: prostatic acid phosphatase [Pan troglodytes]" . . . . . 100.00 418 97.44 97.44 1.00e-16 . . . . 17346 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 . . . . 17346 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 1 248 GLY . 17346 1 2 249 ILE . 17346 1 3 250 HIS . 17346 1 4 251 LYS . 17346 1 5 252 GLN . 17346 1 6 253 LYS . 17346 1 7 254 GLU . 17346 1 8 255 LYS . 17346 1 9 256 SER . 17346 1 10 257 ARG . 17346 1 11 258 LEU . 17346 1 12 259 GLN . 17346 1 13 260 GLY . 17346 1 14 261 GLY . 17346 1 15 262 VAL . 17346 1 16 263 LEU . 17346 1 17 264 VAL . 17346 1 18 265 ASN . 17346 1 19 266 GLU . 17346 1 20 267 ILE . 17346 1 21 268 LEU . 17346 1 22 269 ASN . 17346 1 23 270 HIS . 17346 1 24 271 MET . 17346 1 25 272 LYS . 17346 1 26 273 ARG . 17346 1 27 274 ALA . 17346 1 28 275 THR . 17346 1 29 276 GLN . 17346 1 30 277 ILE . 17346 1 31 278 PRO . 17346 1 32 279 SER . 17346 1 33 280 TYR . 17346 1 34 281 LYS . 17346 1 35 282 LYS . 17346 1 36 283 LEU . 17346 1 37 284 ILE . 17346 1 38 285 MET . 17346 1 39 286 TYR . 17346 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 17346 1 . ILE 2 2 17346 1 . HIS 3 3 17346 1 . LYS 4 4 17346 1 . GLN 5 5 17346 1 . LYS 6 6 17346 1 . GLU 7 7 17346 1 . LYS 8 8 17346 1 . SER 9 9 17346 1 . ARG 10 10 17346 1 . LEU 11 11 17346 1 . GLN 12 12 17346 1 . GLY 13 13 17346 1 . GLY 14 14 17346 1 . VAL 15 15 17346 1 . LEU 16 16 17346 1 . VAL 17 17 17346 1 . ASN 18 18 17346 1 . GLU 19 19 17346 1 . ILE 20 20 17346 1 . LEU 21 21 17346 1 . ASN 22 22 17346 1 . HIS 23 23 17346 1 . MET 24 24 17346 1 . LYS 25 25 17346 1 . ARG 26 26 17346 1 . ALA 27 27 17346 1 . THR 28 28 17346 1 . GLN 29 29 17346 1 . ILE 30 30 17346 1 . PRO 31 31 17346 1 . SER 32 32 17346 1 . TYR 33 33 17346 1 . LYS 34 34 17346 1 . LYS 35 35 17346 1 . LEU 36 36 17346 1 . ILE 37 37 17346 1 . MET 38 38 17346 1 . TYR 39 39 17346 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 17346 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17346 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 17346 _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 $entity . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17346 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17346 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 $entity . . 1.2 . . mM . . . . 17346 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 17346 1 3 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 17346 1 4 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 17346 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 17346 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 17346 1 pH 7.5 . pH 17346 1 pressure 1 . atm 17346 1 temperature 298 . K 17346 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17346 _Software.ID 1 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17346 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17346 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17346 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17346 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17346 2 'structure solution' 17346 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17346 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17346 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17346 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17346 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17346 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17346 4 'data analysis' 17346 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17346 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17346 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17346 5 'structure solution' 17346 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17346 _Software.ID 6 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17346 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17346 6 processing 17346 6 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 17346 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 17346 _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 . 900 . . . 17346 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 17346 _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 . . . . . . . . . . . . . . . . 17346 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17346 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 17346 _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 1.0 . . . . . . . . . 17346 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 17346 _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' . . . 17346 1 2 '2D 1H-1H NOESY' . . . 17346 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 2 2 ILE H H 1 8.037 0.02 . 1 . . . . 249 ILE H . 17346 1 2 . 1 1 2 2 ILE HA H 1 4.111 0.02 . 1 . . . . 249 ILE HA . 17346 1 3 . 1 1 2 2 ILE HB H 1 2.181 0.02 . 1 . . . . 249 ILE HB . 17346 1 4 . 1 1 2 2 ILE HD11 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1 5 . 1 1 2 2 ILE HD12 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1 6 . 1 1 2 2 ILE HD13 H 1 0.972 0.02 . 1 . . . . 249 ILE MD . 17346 1 7 . 1 1 3 3 HIS H H 1 8.543 0.02 . 1 . . . . 250 HIS H . 17346 1 8 . 1 1 3 3 HIS HA H 1 4.544 0.02 . 1 . . . . 250 HIS HA . 17346 1 9 . 1 1 3 3 HIS HB2 H 1 3.262 0.02 . 1 . . . . 250 HIS HB2 . 17346 1 10 . 1 1 3 3 HIS HB3 H 1 3.262 0.02 . 1 . . . . 250 HIS HB3 . 17346 1 11 . 1 1 3 3 HIS HD2 H 1 7.155 0.02 . 1 . . . . 250 HIS HD2 . 17346 1 12 . 1 1 3 3 HIS HE1 H 1 8.037 0.02 . 1 . . . . 250 HIS HE1 . 17346 1 13 . 1 1 4 4 LYS H H 1 8.477 0.02 . 1 . . . . 251 LYS H . 17346 1 14 . 1 1 4 4 LYS HA H 1 4.224 0.02 . 1 . . . . 251 LYS HA . 17346 1 15 . 1 1 5 5 GLN H H 1 8.399 0.02 . 1 . . . . 252 GLN H . 17346 1 16 . 1 1 5 5 GLN HA H 1 4.173 0.02 . 1 . . . . 252 GLN HA . 17346 1 17 . 1 1 5 5 GLN HB2 H 1 2.179 0.02 . 1 . . . . 252 GLN HB2 . 17346 1 18 . 1 1 5 5 GLN HB3 H 1 2.179 0.02 . 1 . . . . 252 GLN HB3 . 17346 1 19 . 1 1 5 5 GLN HG2 H 1 2.463 0.02 . 1 . . . . 252 GLN HG2 . 17346 1 20 . 1 1 5 5 GLN HG3 H 1 2.463 0.02 . 1 . . . . 252 GLN HG3 . 17346 1 21 . 1 1 5 5 GLN HE21 H 1 7.419 0.02 . 1 . . . . 252 GLN HE21 . 17346 1 22 . 1 1 5 5 GLN HE22 H 1 6.772 0.02 . 1 . . . . 252 GLN HE22 . 17346 1 23 . 1 1 6 6 LYS H H 1 8.432 0.02 . 1 . . . . 253 LYS H . 17346 1 24 . 1 1 6 6 LYS HA H 1 4.166 0.02 . 1 . . . . 253 LYS HA . 17346 1 25 . 1 1 6 6 LYS HB2 H 1 1.943 0.02 . 1 . . . . 253 LYS HB2 . 17346 1 26 . 1 1 6 6 LYS HB3 H 1 1.943 0.02 . 1 . . . . 253 LYS HB3 . 17346 1 27 . 1 1 6 6 LYS HG2 H 1 1.479 0.02 . 1 . . . . 253 LYS HG2 . 17346 1 28 . 1 1 6 6 LYS HG3 H 1 1.479 0.02 . 1 . . . . 253 LYS HG3 . 17346 1 29 . 1 1 6 6 LYS HD2 H 1 1.593 0.02 . 1 . . . . 253 LYS HD2 . 17346 1 30 . 1 1 6 6 LYS HD3 H 1 1.736 0.02 . 1 . . . . 253 LYS HD3 . 17346 1 31 . 1 1 7 7 GLU H H 1 8.422 0.02 . 1 . . . . 254 GLU H . 17346 1 32 . 1 1 7 7 GLU HA H 1 4.173 0.02 . 1 . . . . 254 GLU HA . 17346 1 33 . 1 1 7 7 GLU HB2 H 1 2.141 0.02 . 1 . . . . 254 GLU HB2 . 17346 1 34 . 1 1 7 7 GLU HB3 H 1 2.141 0.02 . 1 . . . . 254 GLU HB3 . 17346 1 35 . 1 1 7 7 GLU HG2 H 1 2.365 0.02 . 1 . . . . 254 GLU HG2 . 17346 1 36 . 1 1 7 7 GLU HG3 H 1 2.365 0.02 . 1 . . . . 254 GLU HG3 . 17346 1 37 . 1 1 8 8 LYS H H 1 8.314 0.02 . 1 . . . . 255 LYS H . 17346 1 38 . 1 1 8 8 LYS HA H 1 4.109 0.02 . 1 . . . . 255 LYS HA . 17346 1 39 . 1 1 8 8 LYS HB2 H 1 1.949 0.02 . 1 . . . . 255 LYS HB2 . 17346 1 40 . 1 1 8 8 LYS HB3 H 1 1.949 0.02 . 1 . . . . 255 LYS HB3 . 17346 1 41 . 1 1 8 8 LYS HG2 H 1 1.466 0.02 . 1 . . . . 255 LYS HG2 . 17346 1 42 . 1 1 8 8 LYS HG3 H 1 1.466 0.02 . 1 . . . . 255 LYS HG3 . 17346 1 43 . 1 1 8 8 LYS HD2 H 1 1.617 0.02 . 1 . . . . 255 LYS HD2 . 17346 1 44 . 1 1 8 8 LYS HD3 H 1 1.726 0.02 . 1 . . . . 255 LYS HD3 . 17346 1 45 . 1 1 9 9 SER H H 1 8.150 0.02 . 1 . . . . 256 SER H . 17346 1 46 . 1 1 9 9 SER HA H 1 4.352 0.02 . 1 . . . . 256 SER HA . 17346 1 47 . 1 1 9 9 SER HB2 H 1 4.016 0.02 . 2 . . . . 256 SER HB2 . 17346 1 48 . 1 1 9 9 SER HB3 H 1 4.083 0.02 . 2 . . . . 256 SER HB3 . 17346 1 49 . 1 1 10 10 ARG H H 1 8.034 0.02 . 1 . . . . 257 ARG H . 17346 1 50 . 1 1 10 10 ARG HA H 1 4.229 0.02 . 1 . . . . 257 ARG HA . 17346 1 51 . 1 1 10 10 ARG HB2 H 1 1.993 0.02 . 2 . . . . 257 ARG HB2 . 17346 1 52 . 1 1 10 10 ARG HB3 H 1 2.030 0.02 . 2 . . . . 257 ARG HB3 . 17346 1 53 . 1 1 10 10 ARG HG2 H 1 1.701 0.02 . 2 . . . . 257 ARG HG2 . 17346 1 54 . 1 1 10 10 ARG HG3 H 1 1.829 0.02 . 2 . . . . 257 ARG HG3 . 17346 1 55 . 1 1 11 11 LEU H H 1 8.064 0.02 . 1 . . . . 258 LEU H . 17346 1 56 . 1 1 11 11 LEU HA H 1 4.265 0.02 . 1 . . . . 258 LEU HA . 17346 1 57 . 1 1 11 11 LEU HB2 H 1 1.771 0.02 . 2 . . . . 258 LEU HB2 . 17346 1 58 . 1 1 11 11 LEU HB3 H 1 1.852 0.02 . 2 . . . . 258 LEU HB3 . 17346 1 59 . 1 1 11 11 LEU HG H 1 1.709 0.02 . 1 . . . . 258 LEU HG . 17346 1 60 . 1 1 11 11 LEU HD11 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1 61 . 1 1 11 11 LEU HD12 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1 62 . 1 1 11 11 LEU HD13 H 1 0.932 0.02 . 2 . . . . 258 LEU MD1 . 17346 1 63 . 1 1 11 11 LEU HD21 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1 64 . 1 1 11 11 LEU HD22 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1 65 . 1 1 11 11 LEU HD23 H 1 1.114 0.02 . 2 . . . . 258 LEU MD2 . 17346 1 66 . 1 1 12 12 GLN H H 1 8.276 0.02 . 1 . . . . 259 GLN H . 17346 1 67 . 1 1 12 12 GLN HA H 1 4.128 0.02 . 1 . . . . 259 GLN HA . 17346 1 68 . 1 1 12 12 GLN HB2 H 1 2.191 0.02 . 2 . . . . 259 GLN HB2 . 17346 1 69 . 1 1 12 12 GLN HB3 H 1 2.191 0.02 . 2 . . . . 259 GLN HB3 . 17346 1 70 . 1 1 12 12 GLN HG2 H 1 2.394 0.02 . 2 . . . . 259 GLN HG2 . 17346 1 71 . 1 1 12 12 GLN HG3 H 1 2.533 0.02 . 2 . . . . 259 GLN HG3 . 17346 1 72 . 1 1 12 12 GLN HE21 H 1 7.077 0.02 . 1 . . . . 259 GLN HE21 . 17346 1 73 . 1 1 12 12 GLN HE22 H 1 6.694 0.02 . 1 . . . . 259 GLN HE22 . 17346 1 74 . 1 1 13 13 GLY H H 1 8.270 0.02 . 1 . . . . 260 GLY H . 17346 1 75 . 1 1 13 13 GLY HA2 H 1 3.931 0.02 . 1 . . . . 260 GLY HA2 . 17346 1 76 . 1 1 13 13 GLY HA3 H 1 3.931 0.02 . 1 . . . . 260 GLY HA3 . 17346 1 77 . 1 1 14 14 GLY H H 1 8.068 0.02 . 1 . . . . 261 GLY H . 17346 1 78 . 1 1 14 14 GLY HA2 H 1 3.927 0.02 . 1 . . . . 261 GLY HA2 . 17346 1 79 . 1 1 14 14 GLY HA3 H 1 3.927 0.02 . 1 . . . . 261 GLY HA3 . 17346 1 80 . 1 1 15 15 VAL H H 1 7.944 0.02 . 1 . . . . 262 VAL H . 17346 1 81 . 1 1 15 15 VAL HA H 1 3.793 0.02 . 1 . . . . 262 VAL HA . 17346 1 82 . 1 1 15 15 VAL HB H 1 2.286 0.02 . 1 . . . . 262 VAL HB . 17346 1 83 . 1 1 15 15 VAL HG11 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1 84 . 1 1 15 15 VAL HG12 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1 85 . 1 1 15 15 VAL HG13 H 1 1.045 0.02 . 2 . . . . 262 VAL MG1 . 17346 1 86 . 1 1 15 15 VAL HG21 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1 87 . 1 1 15 15 VAL HG22 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1 88 . 1 1 15 15 VAL HG23 H 1 1.116 0.02 . 2 . . . . 262 VAL MG2 . 17346 1 89 . 1 1 16 16 LEU H H 1 7.833 0.02 . 1 . . . . 263 LEU H . 17346 1 90 . 1 1 16 16 LEU HA H 1 4.188 0.02 . 1 . . . . 263 LEU HA . 17346 1 91 . 1 1 16 16 LEU HB2 H 1 1.778 0.02 . 2 . . . . 263 LEU HB2 . 17346 1 92 . 1 1 16 16 LEU HB3 H 1 1.885 0.02 . 2 . . . . 263 LEU HB3 . 17346 1 93 . 1 1 16 16 LEU HG H 1 1.730 0.02 . 1 . . . . 263 LEU HG . 17346 1 94 . 1 1 16 16 LEU HD11 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1 95 . 1 1 16 16 LEU HD12 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1 96 . 1 1 16 16 LEU HD13 H 1 0.935 0.02 . 2 . . . . 263 LEU MD1 . 17346 1 97 . 1 1 16 16 LEU HD21 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1 98 . 1 1 16 16 LEU HD22 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1 99 . 1 1 16 16 LEU HD23 H 1 0.974 0.02 . 2 . . . . 263 LEU MD2 . 17346 1 100 . 1 1 17 17 VAL H H 1 8.197 0.02 . 1 . . . . 264 VAL H . 17346 1 101 . 1 1 17 17 VAL HA H 1 3.659 0.02 . 1 . . . . 264 VAL HA . 17346 1 102 . 1 1 17 17 VAL HB H 1 2.146 0.02 . 1 . . . . 264 VAL HB . 17346 1 103 . 1 1 17 17 VAL HG11 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1 104 . 1 1 17 17 VAL HG12 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1 105 . 1 1 17 17 VAL HG13 H 1 0.993 0.02 . 2 . . . . 264 VAL MG1 . 17346 1 106 . 1 1 17 17 VAL HG21 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1 107 . 1 1 17 17 VAL HG22 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1 108 . 1 1 17 17 VAL HG23 H 1 1.108 0.02 . 2 . . . . 264 VAL MG2 . 17346 1 109 . 1 1 18 18 ASN H H 1 7.931 0.02 . 1 . . . . 265 ASN H . 17346 1 110 . 1 1 18 18 ASN HA H 1 4.413 0.02 . 1 . . . . 265 ASN HA . 17346 1 111 . 1 1 18 18 ASN HB2 H 1 2.869 0.02 . 2 . . . . 265 ASN HB2 . 17346 1 112 . 1 1 18 18 ASN HB3 H 1 2.924 0.02 . 2 . . . . 265 ASN HB3 . 17346 1 113 . 1 1 18 18 ASN HD21 H 1 7.827 0.02 . 1 . . . . 265 ASN HD21 . 17346 1 114 . 1 1 18 18 ASN HD22 H 1 6.700 0.02 . 1 . . . . 265 ASN HD22 . 17346 1 115 . 1 1 19 19 GLU H H 1 8.267 0.02 . 1 . . . . 266 GLU H . 17346 1 116 . 1 1 19 19 GLU HA H 1 4.288 0.02 . 1 . . . . 266 GLU HA . 17346 1 117 . 1 1 19 19 GLU HB2 H 1 2.262 0.02 . 2 . . . . 266 GLU HB2 . 17346 1 118 . 1 1 19 19 GLU HB3 H 1 2.385 0.02 . 2 . . . . 266 GLU HB3 . 17346 1 119 . 1 1 19 19 GLU HG2 H 1 2.516 0.02 . 1 . . . . 266 GLU HG2 . 17346 1 120 . 1 1 19 19 GLU HG3 H 1 2.516 0.02 . 1 . . . . 266 GLU HG3 . 17346 1 121 . 1 1 20 20 ILE H H 1 8.596 0.02 . 1 . . . . 267 ILE H . 17346 1 122 . 1 1 20 20 ILE HA H 1 3.760 0.02 . 1 . . . . 267 ILE HA . 17346 1 123 . 1 1 20 20 ILE HB H 1 2.088 0.02 . 1 . . . . 267 ILE HB . 17346 1 124 . 1 1 20 20 ILE HG21 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1 125 . 1 1 20 20 ILE HG22 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1 126 . 1 1 20 20 ILE HG23 H 1 0.988 0.02 . 1 . . . . 267 ILE MG . 17346 1 127 . 1 1 20 20 ILE HD11 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1 128 . 1 1 20 20 ILE HD12 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1 129 . 1 1 20 20 ILE HD13 H 1 0.863 0.02 . 1 . . . . 267 ILE MD . 17346 1 130 . 1 1 21 21 LEU H H 1 8.729 0.02 . 1 . . . . 268 LEU H . 17346 1 131 . 1 1 21 21 LEU HA H 1 4.177 0.02 . 1 . . . . 268 LEU HA . 17346 1 132 . 1 1 21 21 LEU HB2 H 1 1.938 0.02 . 2 . . . . 268 LEU HB2 . 17346 1 133 . 1 1 21 21 LEU HB3 H 1 1.994 0.02 . 2 . . . . 268 LEU HB3 . 17346 1 134 . 1 1 21 21 LEU HG H 1 1.515 0.02 . 1 . . . . 268 LEU HG . 17346 1 135 . 1 1 21 21 LEU HD11 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1 136 . 1 1 21 21 LEU HD12 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1 137 . 1 1 21 21 LEU HD13 H 1 0.920 0.02 . 2 . . . . 268 LEU MD1 . 17346 1 138 . 1 1 21 21 LEU HD21 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1 139 . 1 1 21 21 LEU HD22 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1 140 . 1 1 21 21 LEU HD23 H 1 0.990 0.02 . 2 . . . . 268 LEU MD2 . 17346 1 141 . 1 1 22 22 ASN H H 1 8.302 0.02 . 1 . . . . 269 ASN H . 17346 1 142 . 1 1 22 22 ASN HA H 1 4.490 0.02 . 1 . . . . 269 ASN HA . 17346 1 143 . 1 1 22 22 ASN HB2 H 1 2.730 0.02 . 2 . . . . 269 ASN HB2 . 17346 1 144 . 1 1 22 22 ASN HB3 H 1 3.072 0.02 . 2 . . . . 269 ASN HB3 . 17346 1 145 . 1 1 22 22 ASN HD21 H 1 7.622 0.02 . 1 . . . . 269 ASN HD21 . 17346 1 146 . 1 1 22 22 ASN HD22 H 1 6.718 0.02 . 1 . . . . 269 ASN HD22 . 17346 1 147 . 1 1 23 23 HIS H H 1 8.312 0.02 . 1 . . . . 270 HIS H . 17346 1 148 . 1 1 23 23 HIS HA H 1 4.338 0.02 . 1 . . . . 270 HIS HA . 17346 1 149 . 1 1 23 23 HIS HB2 H 1 3.382 0.02 . 2 . . . . 270 HIS HB2 . 17346 1 150 . 1 1 23 23 HIS HB3 H 1 3.407 0.02 . 2 . . . . 270 HIS HB3 . 17346 1 151 . 1 1 23 23 HIS HD2 H 1 7.041 0.02 . 1 . . . . 270 HIS HD2 . 17346 1 152 . 1 1 23 23 HIS HE1 H 1 7.972 0.02 . 1 . . . . 270 HIS HE1 . 17346 1 153 . 1 1 24 24 MET H H 1 8.678 0.02 . 1 . . . . 271 MET H . 17346 1 154 . 1 1 24 24 MET HA H 1 4.161 0.02 . 1 . . . . 271 MET HA . 17346 1 155 . 1 1 24 24 MET HB2 H 1 2.175 0.02 . 2 . . . . 271 MET HB2 . 17346 1 156 . 1 1 24 24 MET HB3 H 1 2.348 0.02 . 2 . . . . 271 MET HB3 . 17346 1 157 . 1 1 24 24 MET HG2 H 1 2.628 0.02 . 2 . . . . 271 MET HG2 . 17346 1 158 . 1 1 24 24 MET HG3 H 1 2.829 0.02 . 2 . . . . 271 MET HG3 . 17346 1 159 . 1 1 25 25 LYS H H 1 8.513 0.02 . 1 . . . . 272 LYS H . 17346 1 160 . 1 1 25 25 LYS HA H 1 3.986 0.02 . 1 . . . . 272 LYS HA . 17346 1 161 . 1 1 25 25 LYS HB2 H 1 1.946 0.02 . 2 . . . . 272 LYS HB2 . 17346 1 162 . 1 1 25 25 LYS HB3 H 1 2.017 0.02 . 2 . . . . 272 LYS HB3 . 17346 1 163 . 1 1 25 25 LYS HG2 H 1 1.445 0.02 . 1 . . . . 272 LYS HG2 . 17346 1 164 . 1 1 25 25 LYS HG3 H 1 1.445 0.02 . 1 . . . . 272 LYS HG3 . 17346 1 165 . 1 1 25 25 LYS HD2 H 1 1.672 0.02 . 1 . . . . 272 LYS HD2 . 17346 1 166 . 1 1 25 25 LYS HD3 H 1 1.727 0.02 . 1 . . . . 272 LYS HD3 . 17346 1 167 . 1 1 26 26 ARG H H 1 7.884 0.02 . 1 . . . . 273 ARG H . 17346 1 168 . 1 1 26 26 ARG HA H 1 4.078 0.02 . 1 . . . . 273 ARG HA . 17346 1 169 . 1 1 26 26 ARG HB2 H 1 1.871 0.02 . 2 . . . . 273 ARG HB2 . 17346 1 170 . 1 1 26 26 ARG HB3 H 1 1.959 0.02 . 2 . . . . 273 ARG HB3 . 17346 1 171 . 1 1 26 26 ARG HG2 H 1 1.628 0.02 . 1 . . . . 273 ARG HG2 . 17346 1 172 . 1 1 26 26 ARG HG3 H 1 1.628 0.02 . 1 . . . . 273 ARG HG3 . 17346 1 173 . 1 1 27 27 ALA H H 1 8.283 0.02 . 1 . . . . 274 ALA H . 17346 1 174 . 1 1 27 27 ALA HA H 1 4.150 0.02 . 1 . . . . 274 ALA HA . 17346 1 175 . 1 1 27 27 ALA HB1 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1 176 . 1 1 27 27 ALA HB2 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1 177 . 1 1 27 27 ALA HB3 H 1 1.456 0.02 . 1 . . . . 274 ALA MB . 17346 1 178 . 1 1 28 28 THR H H 1 7.689 0.02 . 1 . . . . 275 THR H . 17346 1 179 . 1 1 28 28 THR HA H 1 4.381 0.02 . 1 . . . . 275 THR HA . 17346 1 180 . 1 1 28 28 THR HB H 1 4.249 0.02 . 1 . . . . 275 THR HB . 17346 1 181 . 1 1 28 28 THR HG21 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1 182 . 1 1 28 28 THR HG22 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1 183 . 1 1 28 28 THR HG23 H 1 1.365 0.02 . 1 . . . . 275 THR MG . 17346 1 184 . 1 1 29 29 GLN H H 1 7.753 0.02 . 1 . . . . 276 GLN H . 17346 1 185 . 1 1 29 29 GLN HA H 1 4.384 0.02 . 1 . . . . 276 GLN HA . 17346 1 186 . 1 1 29 29 GLN HB2 H 1 2.139 0.02 . 2 . . . . 276 GLN HB2 . 17346 1 187 . 1 1 29 29 GLN HB3 H 1 2.241 0.02 . 2 . . . . 276 GLN HB3 . 17346 1 188 . 1 1 29 29 GLN HG2 H 1 2.432 0.02 . 2 . . . . 276 GLN HG2 . 17346 1 189 . 1 1 29 29 GLN HG3 H 1 2.497 0.02 . 2 . . . . 276 GLN HG3 . 17346 1 190 . 1 1 29 29 GLN HE21 H 1 7.370 0.02 . 1 . . . . 276 GLN HE21 . 17346 1 191 . 1 1 29 29 GLN HE22 H 1 6.641 0.02 . 1 . . . . 276 GLN HE22 . 17346 1 192 . 1 1 30 30 ILE H H 1 7.759 0.02 . 1 . . . . 277 ILE H . 17346 1 193 . 1 1 30 30 ILE HA H 1 4.331 0.02 . 1 . . . . 277 ILE HA . 17346 1 194 . 1 1 30 30 ILE HB H 1 2.011 0.02 . 1 . . . . 277 ILE HB . 17346 1 195 . 1 1 30 30 ILE HG12 H 1 1.240 0.02 . 1 . . . . 277 ILE HG12 . 17346 1 196 . 1 1 30 30 ILE HG13 H 1 1.240 0.02 . 1 . . . . 277 ILE HG13 . 17346 1 197 . 1 1 30 30 ILE HG21 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1 198 . 1 1 30 30 ILE HG22 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1 199 . 1 1 30 30 ILE HG23 H 1 0.996 0.02 . 1 . . . . 277 ILE MG . 17346 1 200 . 1 1 30 30 ILE HD11 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1 201 . 1 1 30 30 ILE HD12 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1 202 . 1 1 30 30 ILE HD13 H 1 0.929 0.02 . 1 . . . . 277 ILE MD . 17346 1 203 . 1 1 31 31 PRO HA H 1 4.397 0.02 . 1 . . . . 278 PRO HA . 17346 1 204 . 1 1 31 31 PRO HB2 H 1 2.018 0.02 . 2 . . . . 278 PRO HB2 . 17346 1 205 . 1 1 31 31 PRO HB3 H 1 2.301 0.02 . 2 . . . . 278 PRO HB3 . 17346 1 206 . 1 1 31 31 PRO HD2 H 1 3.658 0.02 . 2 . . . . 278 PRO HD2 . 17346 1 207 . 1 1 31 31 PRO HD3 H 1 3.940 0.02 . 2 . . . . 278 PRO HD3 . 17346 1 208 . 1 1 32 32 SER H H 1 7.893 0.02 . 1 . . . . 279 SER H . 17346 1 209 . 1 1 32 32 SER HA H 1 4.333 0.02 . 1 . . . . 279 SER HA . 17346 1 210 . 1 1 32 32 SER HB2 H 1 3.870 0.02 . 2 . . . . 279 SER HB2 . 17346 1 211 . 1 1 32 32 SER HB3 H 1 3.976 0.02 . 2 . . . . 279 SER HB3 . 17346 1 212 . 1 1 33 33 TYR H H 1 7.895 0.02 . 1 . . . . 280 TYR H . 17346 1 213 . 1 1 33 33 TYR HA H 1 4.447 0.02 . 1 . . . . 280 TYR HA . 17346 1 214 . 1 1 33 33 TYR HB2 H 1 3.120 0.02 . 1 . . . . 280 TYR HB2 . 17346 1 215 . 1 1 33 33 TYR HB3 H 1 3.120 0.02 . 1 . . . . 280 TYR HB3 . 17346 1 216 . 1 1 33 33 TYR HD1 H 1 7.106 0.02 . 1 . . . . 280 TYR HD1 . 17346 1 217 . 1 1 33 33 TYR HD2 H 1 7.106 0.02 . 1 . . . . 280 TYR HD2 . 17346 1 218 . 1 1 33 33 TYR HE1 H 1 6.834 0.02 . 1 . . . . 280 TYR HE1 . 17346 1 219 . 1 1 33 33 TYR HE2 H 1 6.834 0.02 . 1 . . . . 280 TYR HE2 . 17346 1 220 . 1 1 34 34 LYS H H 1 7.834 0.02 . 1 . . . . 281 LYS H . 17346 1 221 . 1 1 34 34 LYS HA H 1 4.108 0.02 . 1 . . . . 281 LYS HA . 17346 1 222 . 1 1 34 34 LYS HB2 H 1 1.768 0.02 . 2 . . . . 281 LYS HB2 . 17346 1 223 . 1 1 34 34 LYS HB3 H 1 1.859 0.02 . 2 . . . . 281 LYS HB3 . 17346 1 224 . 1 1 34 34 LYS HG2 H 1 1.401 0.02 . 1 . . . . 281 LYS HG2 . 17346 1 225 . 1 1 34 34 LYS HG3 H 1 1.401 0.02 . 1 . . . . 281 LYS HG3 . 17346 1 226 . 1 1 34 34 LYS HD2 H 1 1.701 0.02 . 1 . . . . 281 LYS HD2 . 17346 1 227 . 1 1 34 34 LYS HD3 H 1 1.701 0.02 . 1 . . . . 281 LYS HD3 . 17346 1 228 . 1 1 35 35 LYS H H 1 7.716 0.02 . 1 . . . . 282 LYS H . 17346 1 229 . 1 1 35 35 LYS HA H 1 4.239 0.02 . 1 . . . . 282 LYS HA . 17346 1 230 . 1 1 35 35 LYS HB2 H 1 1.855 0.02 . 2 . . . . 282 LYS HB2 . 17346 1 231 . 1 1 35 35 LYS HB3 H 1 1.915 0.02 . 2 . . . . 282 LYS HB3 . 17346 1 232 . 1 1 35 35 LYS HG2 H 1 1.469 0.02 . 2 . . . . 282 LYS HG2 . 17346 1 233 . 1 1 35 35 LYS HG3 H 1 1.520 0.02 . 2 . . . . 282 LYS HG3 . 17346 1 234 . 1 1 36 36 LEU H H 1 7.779 0.02 . 1 . . . . 283 LEU H . 17346 1 235 . 1 1 36 36 LEU HA H 1 4.324 0.02 . 1 . . . . 283 LEU HA . 17346 1 236 . 1 1 36 36 LEU HB2 H 1 1.697 0.02 . 2 . . . . 283 LEU HB2 . 17346 1 237 . 1 1 36 36 LEU HB3 H 1 1.769 0.02 . 2 . . . . 283 LEU HB3 . 17346 1 238 . 1 1 36 36 LEU HG H 1 1.636 0.02 . 1 . . . . 283 LEU HG . 17346 1 239 . 1 1 36 36 LEU HD11 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1 240 . 1 1 36 36 LEU HD12 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1 241 . 1 1 36 36 LEU HD13 H 1 0.891 0.02 . 2 . . . . 283 LEU MD1 . 17346 1 242 . 1 1 36 36 LEU HD21 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1 243 . 1 1 36 36 LEU HD22 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1 244 . 1 1 36 36 LEU HD23 H 1 0.950 0.02 . 2 . . . . 283 LEU MD2 . 17346 1 245 . 1 1 37 37 ILE H H 1 7.562 0.02 . 1 . . . . 284 ILE H . 17346 1 246 . 1 1 37 37 ILE HA H 1 4.198 0.02 . 1 . . . . 284 ILE HA . 17346 1 247 . 1 1 37 37 ILE HB H 1 1.909 0.02 . 1 . . . . 284 ILE HB . 17346 1 248 . 1 1 37 37 ILE HG12 H 1 1.204 0.02 . 2 . . . . 284 ILE HG12 . 17346 1 249 . 1 1 37 37 ILE HG13 H 1 1.472 0.02 . 2 . . . . 284 ILE HG13 . 17346 1 250 . 1 1 37 37 ILE HD11 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1 251 . 1 1 37 37 ILE HD12 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1 252 . 1 1 37 37 ILE HD13 H 1 0.871 0.02 . 1 . . . . 284 ILE MD . 17346 1 253 . 1 1 38 38 MET H H 1 7.872 0.02 . 1 . . . . 285 MET H . 17346 1 254 . 1 1 38 38 MET HA H 1 4.466 0.02 . 1 . . . . 285 MET HA . 17346 1 255 . 1 1 38 38 MET HB2 H 1 1.966 0.02 . 2 . . . . 285 MET HB2 . 17346 1 256 . 1 1 38 38 MET HB3 H 1 2.070 0.02 . 2 . . . . 285 MET HB3 . 17346 1 257 . 1 1 38 38 MET HG2 H 1 2.466 0.02 . 2 . . . . 285 MET HG2 . 17346 1 258 . 1 1 38 38 MET HG3 H 1 2.541 0.02 . 2 . . . . 285 MET HG3 . 17346 1 259 . 1 1 39 39 TYR H H 1 7.390 0.02 . 1 . . . . 286 TYR H . 17346 1 260 . 1 1 39 39 TYR HA H 1 4.416 0.02 . 1 . . . . 286 TYR HA . 17346 1 261 . 1 1 39 39 TYR HB2 H 1 2.965 0.02 . 2 . . . . 286 TYR HB2 . 17346 1 262 . 1 1 39 39 TYR HB3 H 1 3.112 0.02 . 2 . . . . 286 TYR HB3 . 17346 1 263 . 1 1 39 39 TYR HD1 H 1 7.126 0.02 . 1 . . . . 286 TYR HD1 . 17346 1 264 . 1 1 39 39 TYR HD2 H 1 7.126 0.02 . 1 . . . . 286 TYR HD2 . 17346 1 265 . 1 1 39 39 TYR HE1 H 1 6.832 0.02 . 1 . . . . 286 TYR HE1 . 17346 1 266 . 1 1 39 39 TYR HE2 H 1 6.832 0.02 . 1 . . . . 286 TYR HE2 . 17346 1 stop_ save_