data_6890 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6890 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID . 'Solution Structure of dNedd4 WW3* - Comm PY Motif Complex' 'Structure, binding experiments on wildtype and mutant proteins and ligands' . 6890 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6890 _Entry.Title ; Structural Determinants for High Affinity Binding in a Nedd4 WW3* Domain - Comm PY Motif Complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-11-09 _Entry.Accession_date 2005-11-09 _Entry.Last_release_date 2006-04-27 _Entry.Original_release_date 2006-04-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'Chemical shifts (1H, 15N and 13C for dNedd4 WW3* and 1H for Comm LPSY) are reported in this deposition' _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 Voula Kanelis . . . 6890 2 M. Bruce . Christine . 6890 3 Nikolai Skrynnikov . R. . 6890 4 Daniela Rotin . . . 6890 5 Julie Forman-Kay . D. . 6890 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6890 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 6890 '15N chemical shifts' 46 6890 '1H chemical shifts' 307 6890 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 . . 2006-04-27 2005-11-09 original author . 6890 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6890 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16531238 _Citation.Full_citation 'Kanelis, V. Bruce, M.C., Skrynnikov, N.R., Rotin, D. and Forman-Kay, J.D.' _Citation.Title 'Structural Determinants for High-Affinity Binding in a Nedd4 WW3* Domain-Comm PY Motif Complex' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge MA U.S.)' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 543 _Citation.Page_last 553 _Citation.Year 2006 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Voula Kanelis . . . 6890 1 2 M. Bruce . C. . 6890 1 3 Nikolai Skrynnikov . R. . 6890 1 4 D. Rotin . . . 6890 1 5 Julie Forman-Kay . D. . 6890 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Commissureless 6890 1 Nedd4 6890 1 'PY Motif' 6890 1 'WW domain' 6890 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6890 _Assembly.ID 1 _Assembly.Name 'dNedd4 WW3* Domain - Comm PY Motif Complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 6358.8 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-ligand system' 6890 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'dNedd4 WW3* domain' 1 $WW3 . . yes native no no . . . 6890 1 2 'Comm LPSY peptide' 2 $PEP . . yes native no no . . . 6890 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID 'dNedd4 WW3* domain' . 6890 1 'Comm LPSY peptide' . 6890 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WW3 _Entity.Sf_category entity _Entity.Sf_framecode WW3 _Entity.Entry_ID 6890 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dNedd4 WW3* domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSGEEEPLPPRWSMQVA PNGRTFFIDHASRRTTWIDP RNGRAS ; _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 46 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5155.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2EZ5 . "Solution Structure Of The Dnedd4 Ww3 Domain- Comm Lpsy Peptide Complex" . . . . . 100.00 46 100.00 100.00 2.39e-18 . . . . 6890 1 no GB ABG02151 . "IP05105p [Drosophila melanogaster]" . . . . . 89.13 270 100.00 100.00 1.10e-16 . . . . 6890 1 no GB ACN62428 . "MIP03063p [Drosophila melanogaster]" . . . . . 89.13 488 100.00 100.00 1.28e-16 . . . . 6890 1 no GB EDW39553 . "GL11879 [Drosophila persimilis]" . . . . . 89.13 1027 97.56 97.56 6.63e-16 . . . . 6890 1 no GB EDX10868 . "GD14716 [Drosophila simulans]" . . . . . 89.13 700 100.00 100.00 1.32e-16 . . . . 6890 1 no REF XP_002028338 . "GL11879 [Drosophila persimilis]" . . . . . 89.13 1027 97.56 97.56 6.63e-16 . . . . 6890 1 no REF XP_002085283 . "GD14716 [Drosophila simulans]" . . . . . 89.13 700 100.00 100.00 1.32e-16 . . . . 6890 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 1 450 GLY . 6890 1 2 451 PRO . 6890 1 3 452 LEU . 6890 1 4 453 GLY . 6890 1 5 454 SER . 6890 1 6 455 GLY . 6890 1 7 456 GLU . 6890 1 8 457 GLU . 6890 1 9 458 GLU . 6890 1 10 459 PRO . 6890 1 11 460 LEU . 6890 1 12 461 PRO . 6890 1 13 462 PRO . 6890 1 14 463 ARG . 6890 1 15 464 TRP . 6890 1 16 465 SER . 6890 1 17 466 MET . 6890 1 18 467 GLN . 6890 1 19 468 VAL . 6890 1 20 469 ALA . 6890 1 21 470 PRO . 6890 1 22 471 ASN . 6890 1 23 472 GLY . 6890 1 24 473 ARG . 6890 1 25 474 THR . 6890 1 26 475 PHE . 6890 1 27 476 PHE . 6890 1 28 477 ILE . 6890 1 29 478 ASP . 6890 1 30 479 HIS . 6890 1 31 480 ALA . 6890 1 32 481 SER . 6890 1 33 482 ARG . 6890 1 34 483 ARG . 6890 1 35 484 THR . 6890 1 36 485 THR . 6890 1 37 486 TRP . 6890 1 38 487 ILE . 6890 1 39 488 ASP . 6890 1 40 489 PRO . 6890 1 41 490 ARG . 6890 1 42 491 ASN . 6890 1 43 492 GLY . 6890 1 44 493 ARG . 6890 1 45 494 ALA . 6890 1 46 495 SER . 6890 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 6890 1 . PRO 2 2 6890 1 . LEU 3 3 6890 1 . GLY 4 4 6890 1 . SER 5 5 6890 1 . GLY 6 6 6890 1 . GLU 7 7 6890 1 . GLU 8 8 6890 1 . GLU 9 9 6890 1 . PRO 10 10 6890 1 . LEU 11 11 6890 1 . PRO 12 12 6890 1 . PRO 13 13 6890 1 . ARG 14 14 6890 1 . TRP 15 15 6890 1 . SER 16 16 6890 1 . MET 17 17 6890 1 . GLN 18 18 6890 1 . VAL 19 19 6890 1 . ALA 20 20 6890 1 . PRO 21 21 6890 1 . ASN 22 22 6890 1 . GLY 23 23 6890 1 . ARG 24 24 6890 1 . THR 25 25 6890 1 . PHE 26 26 6890 1 . PHE 27 27 6890 1 . ILE 28 28 6890 1 . ASP 29 29 6890 1 . HIS 30 30 6890 1 . ALA 31 31 6890 1 . SER 32 32 6890 1 . ARG 33 33 6890 1 . ARG 34 34 6890 1 . THR 35 35 6890 1 . THR 36 36 6890 1 . TRP 37 37 6890 1 . ILE 38 38 6890 1 . ASP 39 39 6890 1 . PRO 40 40 6890 1 . ARG 41 41 6890 1 . ASN 42 42 6890 1 . GLY 43 43 6890 1 . ARG 44 44 6890 1 . ALA 45 45 6890 1 . SER 46 46 6890 1 stop_ save_ save_PEP _Entity.Sf_category entity _Entity.Sf_framecode PEP _Entity.Entry_ID 6890 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Comm LPSY Peptide' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code TGLPSYDEALH _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 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1203.4 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 227 THR . 6890 2 2 228 GLY . 6890 2 3 229 LEU . 6890 2 4 230 PRO . 6890 2 5 231 SER . 6890 2 6 232 TYR . 6890 2 7 233 ASP . 6890 2 8 234 GLU . 6890 2 9 235 ALA . 6890 2 10 236 LEU . 6890 2 11 237 HIS . 6890 2 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 . THR 1 1 6890 2 . GLY 2 2 6890 2 . LEU 3 3 6890 2 . PRO 4 4 6890 2 . SER 5 5 6890 2 . TYR 6 6 6890 2 . ASP 7 7 6890 2 . GLU 8 8 6890 2 . ALA 9 9 6890 2 . LEU 10 10 6890 2 . HIS 11 11 6890 2 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 6890 _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 $WW3 . 7227 . no . 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 6890 1 2 2 $PEP . 7227 . no . 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 6890 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID . 1 $WW3 . ENTREZ . AAF49328 . . . . 6890 1 . 2 $PEP . ENTREZ . Q24139 . . . . 6890 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 6890 _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 $WW3 . 'recombinant technology' . 'E. coli' . . Escherichia coli BL21 (DE3) . . . . . . . . . . . . . . . . . . . . . 6890 1 2 2 $PEP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6890 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6890 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dNedd4 WW3* domain' '[U-15N; U-13C]' . . 1 $WW3 . protein 1.1 . . mM . . . . 6890 1 2 'Comm LPSY Peptide' . . . 2 $PEP . ligand 1.1 . . mM . . . . 6890 1 3 'Na phos' . . . . . . buffer 10 . . mM . . . . 6890 1 4 NaCl . . . . . . salt 20 . . mM . . . . 6890 1 5 D2O . . . . . . solvent 10 . . % . . . . 6890 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6890 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dNedd4 WW3* domain' '[U-15N; U-13C]' . . 1 $WW3 . protein 1.1 . . mM . . . . 6890 2 2 'Comm LPSY Peptide' . . . 2 $PEP . ligand 1.1 . . mM . . . . 6890 2 3 'Na phos' . . . . . . buffer 10 . . mM . . . . 6890 2 4 NaCl . . . . . . salt 20 . . mM . . . . 6890 2 5 D2O . . . . . . solvent 100 . . % . . . . 6890 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6890 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dNedd4 WW3* domain' '[U-15N; U-13C]' . . 1 $WW3 . protein 1.0 . . mM . . . . 6890 3 2 'Comm LPSY Peptide' . . . 2 $PEP . ligand 1.4 . . mM . . . . 6890 3 3 'Na phos' . . . . . . buffer 10 . . mM . . . . 6890 3 4 NaCl . . . . . . salt 20 . . mM . . . . 6890 3 5 D2O . . . . . . solvent 10 . . % . . . . 6890 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6890 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'dNedd4 WW3* domain' '[U-15N; U-13C]' . . 1 $WW3 . protein 1.0 . . mM . . . . 6890 4 2 'Comm LPSY Peptide' . . . 2 $PEP . ligand 1.4 . . mM . . . . 6890 4 3 'Na phos' . . . . . . buffer 10 . . mM . . . . 6890 4 4 NaCl . . . . . . salt 20 . . mM . . . . 6890 4 5 D2O . . . . . . solvent 100 . . % . . . . 6890 4 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1_and_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1_and_conditions_3 _Sample_condition_list.Entry_ID 6890 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.0 0.1 pH 6890 1 temperature 288 0.5 K 6890 1 stop_ save_ save_conditions_2_and_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_2_and_conditions_4 _Sample_condition_list.Entry_ID 6890 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 7.0 0.1 pH 6890 2 temperature 288 0.5 K 6890 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6890 _Software.ID 1 _Software.Name NMRPipe/NMRDraw _Software.Version 2.3 _Software.Details ; Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. NMRPipe: a multidimensional spectral processing system based on UNIX pipes." J Biomol NMR. 1995 6(3):277-93. ; save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 6890 _Software.ID 2 _Software.Name NMRView _Software.Version 5.2.2 _Software.Details 'Johnson, B.A. and Blevins, R.A. (1994). "NMRView: a computer program for the visualization and analysis of NMR data." J. Biomol. NMR 4, 603-614.' save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 6890 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6890 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6890 _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 15N-HSQC no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 2 13C-HSQC no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 3 HNCaCb no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 4 (Hb)CbCa(CO)NNH no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 5 CCC-TOCSY-NNH no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 6 HCC-TOCSY-NNH no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 7 HCCH-COSY no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 8 HMBC no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 9 (Hb)Cb(CgCd)Hd no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 10 (Hb)Cb(CgCdCe)He no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 11 '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 12 '13C/15N-edited NOESY-HSQC, 175 ms' no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 13 '13C/15N F1,F2-filtered NOESY, 140 ms' no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 14 '13C/15N F1,F2-filtered TOCSY' no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 15 '13C/15N F1,F2-filtered COSY' no . . . . . . . . . . . . . . . . . . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 6890 1 stop_ save_ save_15N-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 15N-HSQC _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 15N-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C-HSQC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-HSQC _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 13C-HSQC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HNCaCb _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HNCaCb _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCaCb _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_(Hb)CbCa(CO)NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode (Hb)CbCa(CO)NNH _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name (Hb)CbCa(CO)NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_CCC-TOCSY-NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode CCC-TOCSY-NNH _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCC-TOCSY-NNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCC-TOCSY-NNH _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HCC-TOCSY-NNH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HCCH-COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HCCH-COSY _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HCCH-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_HMBC _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode HMBC _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HMBC _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_(Hb)Cb(CgCd)Hd _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode (Hb)Cb(CgCd)Hd _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name (Hb)Cb(CgCd)Hd _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_(Hb)Cb(CgCdCe)He _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode (Hb)Cb(CgCdCe)He _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name (Hb)Cb(CgCdCe)He _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C_F1-filtered_F3-edited_NOESY-HSQC_250_ms _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C_F1-filtered_F3-edited_NOESY-HSQC_250_ms _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '13C F1-filtered, F3-edited NOESY-HSQC, 250 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C-15N-edited_NOESY-HSQC_175_ms _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-15N-edited_NOESY-HSQC_175_ms _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '13C/15N-edited NOESY-HSQC, 175 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C-15N_F1-F2-filtered_NOESY_140_ms _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-15N_F1-F2-filtered_NOESY_140_ms _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '13C/15N F1,F2-filtered NOESY, 140 ms' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C-15N_F1-F2-filtered_TOCSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-15N_F1-F2-filtered_TOCSY _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '13C/15N F1,F2-filtered TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_13C-15N_F1-F2-filtered_COSY _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 13C-15N_F1-F2-filtered_COSY _NMR_spec_expt.Entry_ID 6890 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '13C/15N F1,F2-filtered COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $500MHz_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6890 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'beta carbon' . . . . ppm 43.00 internal indirect 1.0 . . . . . . . . . 6890 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 6890 1 N 15 DSS nitrogen . . . . ppm 118.93 internal indirect 1.0 . . . . . . . . . 6890 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6890 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1_and_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 isotropic 6890 1 . . 2 $sample_2 isotropic 6890 1 . . 3 $sample_3 isotropic 6890 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6890 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 3.95 0.02 . 2 . . . . 450 GLY HA1 . 6890 1 2 . 1 1 1 1 GLY CA C 13 43.05 0.30 . 1 . . . . 450 GLY CA . 6890 1 3 . 1 1 2 2 PRO HA H 1 4.45 0.02 . 1 . . . . 451 PRO HA . 6890 1 4 . 1 1 2 2 PRO HB2 H 1 2.29 0.02 . 2 . . . . 451 PRO HB1 . 6890 1 5 . 1 1 2 2 PRO HB3 H 1 1.92 0.02 . 2 . . . . 451 PRO HB2 . 6890 1 6 . 1 1 2 2 PRO HG2 H 1 1.99 0.02 . 2 . . . . 451 PRO HG1 . 6890 1 7 . 1 1 2 2 PRO HD2 H 1 3.55 0.02 . 2 . . . . 451 PRO HD1 . 6890 1 8 . 1 1 2 2 PRO CA C 13 62.60 0.30 . 1 . . . . 451 PRO CA . 6890 1 9 . 1 1 2 2 PRO CB C 13 31.96 0.30 . 1 . . . . 451 PRO CB . 6890 1 10 . 1 1 2 2 PRO CG C 13 26.74 0.30 . 1 . . . . 451 PRO CG . 6890 1 11 . 1 1 2 2 PRO CD C 13 49.20 0.30 . 1 . . . . 451 PRO CD . 6890 1 12 . 1 1 3 3 LEU H H 1 8.61 0.02 . 1 . . . . 452 LEU HN . 6890 1 13 . 1 1 3 3 LEU HA H 1 4.33 0.02 . 1 . . . . 452 LEU HA . 6890 1 14 . 1 1 3 3 LEU HB2 H 1 1.66 0.02 . 2 . . . . 452 LEU HB1 . 6890 1 15 . 1 1 3 3 LEU HB3 H 1 1.58 0.02 . 2 . . . . 452 LEU HB2 . 6890 1 16 . 1 1 3 3 LEU HG H 1 1.64 0.02 . 1 . . . . 452 LEU HG . 6890 1 17 . 1 1 3 3 LEU HD11 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 18 . 1 1 3 3 LEU HD12 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 19 . 1 1 3 3 LEU HD13 H 1 0.91 0.02 . 2 . . . . 452 LEU HD11 . 6890 1 20 . 1 1 3 3 LEU HD21 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 21 . 1 1 3 3 LEU HD22 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 22 . 1 1 3 3 LEU HD23 H 1 0.86 0.02 . 2 . . . . 452 LEU HD21 . 6890 1 23 . 1 1 3 3 LEU CA C 13 54.96 0.30 . 1 . . . . 452 LEU CA . 6890 1 24 . 1 1 3 3 LEU CB C 13 41.78 0.30 . 1 . . . . 452 LEU CB . 6890 1 25 . 1 1 3 3 LEU CG C 13 26.67 0.30 . 1 . . . . 452 LEU CG . 6890 1 26 . 1 1 3 3 LEU CD1 C 13 24.55 0.30 . 2 . . . . 452 LEU CD1 . 6890 1 27 . 1 1 3 3 LEU CD2 C 13 23.13 0.30 . 2 . . . . 452 LEU CD2 . 6890 1 28 . 1 1 3 3 LEU N N 15 122.53 0.30 . 1 . . . . 452 LEU N . 6890 1 29 . 1 1 4 4 GLY H H 1 8.54 0.02 . 1 . . . . 453 GLY HN . 6890 1 30 . 1 1 4 4 GLY HA2 H 1 3.95 0.02 . 2 . . . . 453 GLY HA1 . 6890 1 31 . 1 1 4 4 GLY HA3 H 1 4.00 0.02 . 2 . . . . 453 GLY HA2 . 6890 1 32 . 1 1 4 4 GLY CA C 13 44.84 0.30 . 1 . . . . 453 GLY CA . 6890 1 33 . 1 1 4 4 GLY N N 15 110.62 0.30 . 1 . . . . 453 GLY N . 6890 1 34 . 1 1 5 5 SER H H 1 8.36 0.02 . 1 . . . . 454 SER HN . 6890 1 35 . 1 1 5 5 SER HA H 1 4.43 0.02 . 1 . . . . 454 SER HA . 6890 1 36 . 1 1 5 5 SER HB2 H 1 3.91 0.02 . 2 . . . . 454 SER HB1 . 6890 1 37 . 1 1 5 5 SER HB3 H 1 3.85 0.02 . 2 . . . . 454 SER HB2 . 6890 1 38 . 1 1 5 5 SER CA C 13 58.13 0.30 . 1 . . . . 454 SER CA . 6890 1 39 . 1 1 5 5 SER CB C 13 63.47 0.30 . 1 . . . . 454 SER CB . 6890 1 40 . 1 1 5 5 SER N N 15 115.96 0.30 . 1 . . . . 454 SER N . 6890 1 41 . 1 1 6 6 GLY H H 1 8.63 0.02 . 1 . . . . 455 GLY HN . 6890 1 42 . 1 1 6 6 GLY HA2 H 1 3.94 0.02 . 2 . . . . 455 GLY HA1 . 6890 1 43 . 1 1 6 6 GLY HA3 H 1 4.00 0.02 . 2 . . . . 455 GLY HA2 . 6890 1 44 . 1 1 6 6 GLY CA C 13 44.95 0.30 . 1 . . . . 455 GLY CA . 6890 1 45 . 1 1 6 6 GLY N N 15 111.54 0.30 . 1 . . . . 455 GLY N . 6890 1 46 . 1 1 7 7 GLU H H 1 8.22 0.02 . 1 . . . . 456 GLU HN . 6890 1 47 . 1 1 7 7 GLU HA H 1 4.25 0.02 . 1 . . . . 456 GLU HA . 6890 1 48 . 1 1 7 7 GLU HB2 H 1 2.03 0.02 . 2 . . . . 456 GLU HB1 . 6890 1 49 . 1 1 7 7 GLU HB3 H 1 1.87 0.02 . 2 . . . . 456 GLU HB2 . 6890 1 50 . 1 1 7 7 GLU HG2 H 1 2.21 0.02 . 2 . . . . 456 GLU HG1 . 6890 1 51 . 1 1 7 7 GLU CA C 13 55.82 0.30 . 1 . . . . 456 GLU CA . 6890 1 52 . 1 1 7 7 GLU CB C 13 29.57 0.30 . 1 . . . . 456 GLU CB . 6890 1 53 . 1 1 7 7 GLU CG C 13 35.86 0.30 . 1 . . . . 456 GLU CG . 6890 1 54 . 1 1 7 7 GLU N N 15 120.50 0.30 . 1 . . . . 456 GLU N . 6890 1 55 . 1 1 8 8 GLU H H 1 8.48 0.02 . 1 . . . . 457 GLU HN . 6890 1 56 . 1 1 8 8 GLU HA H 1 4.24 0.02 . 1 . . . . 457 GLU HA . 6890 1 57 . 1 1 8 8 GLU HB2 H 1 1.98 0.02 . 2 . . . . 457 GLU HB1 . 6890 1 58 . 1 1 8 8 GLU HB3 H 1 1.87 0.02 . 2 . . . . 457 GLU HB2 . 6890 1 59 . 1 1 8 8 GLU HG2 H 1 2.21 0.02 . 2 . . . . 457 GLU HG1 . 6890 1 60 . 1 1 8 8 GLU CA C 13 55.73 0.30 . 1 . . . . 457 GLU CA . 6890 1 61 . 1 1 8 8 GLU CB C 13 30.15 0.30 . 1 . . . . 457 GLU CB . 6890 1 62 . 1 1 8 8 GLU CG C 13 35.84 0.30 . 1 . . . . 457 GLU CG . 6890 1 63 . 1 1 8 8 GLU N N 15 121.96 0.30 . 1 . . . . 457 GLU N . 6890 1 64 . 1 1 9 9 GLU H H 1 8.52 0.02 . 1 . . . . 458 GLU HN . 6890 1 65 . 1 1 9 9 GLU HA H 1 4.48 0.02 . 1 . . . . 458 GLU HA . 6890 1 66 . 1 1 9 9 GLU HB2 H 1 1.85 0.02 . 2 . . . . 458 GLU HB1 . 6890 1 67 . 1 1 9 9 GLU HB3 H 1 1.95 0.02 . 2 . . . . 458 GLU HB2 . 6890 1 68 . 1 1 9 9 GLU HG2 H 1 2.27 0.02 . 2 . . . . 458 GLU HG1 . 6890 1 69 . 1 1 9 9 GLU CA C 13 53.77 0.30 . 1 . . . . 458 GLU CA . 6890 1 70 . 1 1 9 9 GLU CB C 13 29.55 0.30 . 1 . . . . 458 GLU CB . 6890 1 71 . 1 1 9 9 GLU CG C 13 35.16 0.30 . 1 . . . . 458 GLU CG . 6890 1 72 . 1 1 9 9 GLU N N 15 125.03 0.30 . 1 . . . . 458 GLU N . 6890 1 73 . 1 1 10 10 PRO HA H 1 4.45 0.02 . 1 . . . . 459 PRO HA . 6890 1 74 . 1 1 10 10 PRO HB2 H 1 2.28 0.02 . 2 . . . . 459 PRO HB1 . 6890 1 75 . 1 1 10 10 PRO HB3 H 1 1.90 0.02 . 2 . . . . 459 PRO HB2 . 6890 1 76 . 1 1 10 10 PRO HG2 H 1 1.98 0.02 . 2 . . . . 459 PRO HG1 . 6890 1 77 . 1 1 10 10 PRO HD2 H 1 3.78 0.02 . 2 . . . . 459 PRO HD1 . 6890 1 78 . 1 1 10 10 PRO HD3 H 1 3.66 0.02 . 2 . . . . 459 PRO HD2 . 6890 1 79 . 1 1 10 10 PRO CA C 13 62.09 0.30 . 1 . . . . 459 PRO CA . 6890 1 80 . 1 1 10 10 PRO CB C 13 31.72 0.30 . 1 . . . . 459 PRO CB . 6890 1 81 . 1 1 10 10 PRO CG C 13 26.91 0.30 . 1 . . . . 459 PRO CG . 6890 1 82 . 1 1 10 10 PRO CD C 13 50.20 0.30 . 1 . . . . 459 PRO CD . 6890 1 83 . 1 1 11 11 LEU H H 1 8.55 0.02 . 1 . . . . 460 LEU HN . 6890 1 84 . 1 1 11 11 LEU HA H 1 4.13 0.02 . 1 . . . . 460 LEU HA . 6890 1 85 . 1 1 11 11 LEU HB2 H 1 1.76 0.02 . 2 . . . . 460 LEU HB1 . 6890 1 86 . 1 1 11 11 LEU HB3 H 1 1.47 0.02 . 2 . . . . 460 LEU HB2 . 6890 1 87 . 1 1 11 11 LEU HG H 1 1.80 0.02 . 1 . . . . 460 LEU HG . 6890 1 88 . 1 1 11 11 LEU HD11 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 89 . 1 1 11 11 LEU HD12 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 90 . 1 1 11 11 LEU HD13 H 1 1.05 0.02 . 2 . . . . 460 LEU HD11 . 6890 1 91 . 1 1 11 11 LEU HD21 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 92 . 1 1 11 11 LEU HD22 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 93 . 1 1 11 11 LEU HD23 H 1 0.86 0.02 . 2 . . . . 460 LEU HD21 . 6890 1 94 . 1 1 11 11 LEU CA C 13 53.05 0.30 . 1 . . . . 460 LEU CA . 6890 1 95 . 1 1 11 11 LEU CB C 13 40.78 0.30 . 1 . . . . 460 LEU CB . 6890 1 96 . 1 1 11 11 LEU CG C 13 27.31 0.30 . 1 . . . . 460 LEU CG . 6890 1 97 . 1 1 11 11 LEU CD1 C 13 25.78 0.30 . 1 . . . . 460 LEU CD1 . 6890 1 98 . 1 1 11 11 LEU CD2 C 13 23.20 0.30 . 1 . . . . 460 LEU CD2 . 6890 1 99 . 1 1 11 11 LEU N N 15 121.58 0.30 . 1 . . . . 460 LEU N . 6890 1 100 . 1 1 12 12 PRO HA H 1 4.73 0.02 . 1 . . . . 461 PRO HA . 6890 1 101 . 1 1 12 12 PRO HB2 H 1 2.45 0.02 . 2 . . . . 461 PRO HB1 . 6890 1 102 . 1 1 12 12 PRO HB3 H 1 1.95 0.02 . 2 . . . . 461 PRO HB2 . 6890 1 103 . 1 1 12 12 PRO HG2 H 1 1.65 0.02 . 2 . . . . 461 PRO HG1 . 6890 1 104 . 1 1 12 12 PRO HG3 H 1 1.37 0.02 . 2 . . . . 461 PRO HG2 . 6890 1 105 . 1 1 12 12 PRO HD2 H 1 3.30 0.02 . 2 . . . . 461 PRO HD1 . 6890 1 106 . 1 1 12 12 PRO HD3 H 1 2.87 0.02 . 2 . . . . 461 PRO HD2 . 6890 1 107 . 1 1 12 12 PRO CA C 13 61.09 0.30 . 1 . . . . 461 PRO CA . 6890 1 108 . 1 1 12 12 PRO CB C 13 29.57 0.30 . 1 . . . . 461 PRO CB . 6890 1 109 . 1 1 12 12 PRO CG C 13 26.84 0.30 . 1 . . . . 461 PRO CG . 6890 1 110 . 1 1 12 12 PRO CD C 13 49.66 0.30 . 1 . . . . 461 PRO CD . 6890 1 111 . 1 1 13 13 PRO HA H 1 4.45 0.02 . 1 . . . . 462 PRO HA . 6890 1 112 . 1 1 13 13 PRO HB2 H 1 2.42 0.02 . 2 . . . . 462 PRO HB1 . 6890 1 113 . 1 1 13 13 PRO HB3 H 1 1.92 0.02 . 2 . . . . 462 PRO HB2 . 6890 1 114 . 1 1 13 13 PRO HG2 H 1 2.15 0.02 . 2 . . . . 462 PRO HG1 . 6890 1 115 . 1 1 13 13 PRO HG3 H 1 2.08 0.02 . 2 . . . . 462 PRO HG2 . 6890 1 116 . 1 1 13 13 PRO HD2 H 1 3.88 0.02 . 2 . . . . 462 PRO HD1 . 6890 1 117 . 1 1 13 13 PRO HD3 H 1 3.61 0.02 . 2 . . . . 462 PRO HD2 . 6890 1 118 . 1 1 13 13 PRO CA C 13 63.47 0.30 . 1 . . . . 462 PRO CA . 6890 1 119 . 1 1 13 13 PRO CB C 13 31.73 0.30 . 1 . . . . 462 PRO CB . 6890 1 120 . 1 1 13 13 PRO CG C 13 27.53 0.30 . 1 . . . . 462 PRO CG . 6890 1 121 . 1 1 13 13 PRO CD C 13 49.84 0.30 . 1 . . . . 462 PRO CD . 6890 1 122 . 1 1 14 14 ARG H H 1 8.91 0.02 . 1 . . . . 463 ARG HN . 6890 1 123 . 1 1 14 14 ARG HA H 1 4.02 0.02 . 1 . . . . 463 ARG HA . 6890 1 124 . 1 1 14 14 ARG HB2 H 1 2.38 0.02 . 2 . . . . 463 ARG HB1 . 6890 1 125 . 1 1 14 14 ARG HB3 H 1 2.02 0.02 . 2 . . . . 463 ARG HB2 . 6890 1 126 . 1 1 14 14 ARG HG2 H 1 1.65 0.02 . 2 . . . . 463 ARG HG1 . 6890 1 127 . 1 1 14 14 ARG HG3 H 1 1.48 0.02 . 2 . . . . 463 ARG HG2 . 6890 1 128 . 1 1 14 14 ARG HD2 H 1 3.17 0.02 . 2 . . . . 463 ARG HD1 . 6890 1 129 . 1 1 14 14 ARG CA C 13 57.52 0.30 . 1 . . . . 463 ARG CA . 6890 1 130 . 1 1 14 14 ARG CB C 13 26.59 0.30 . 1 . . . . 463 ARG CB . 6890 1 131 . 1 1 14 14 ARG CG C 13 26.80 0.30 . 1 . . . . 463 ARG CG . 6890 1 132 . 1 1 14 14 ARG CD C 13 42.97 0.30 . 1 . . . . 463 ARG CD . 6890 1 133 . 1 1 14 14 ARG N N 15 113.42 0.30 . 1 . . . . 463 ARG N . 6890 1 134 . 1 1 15 15 TRP H H 1 7.93 0.02 . 1 . . . . 464 TRP HN . 6890 1 135 . 1 1 15 15 TRP HA H 1 6.25 0.02 . 1 . . . . 464 TRP HA . 6890 1 136 . 1 1 15 15 TRP HB2 H 1 3.32 0.02 . 2 . . . . 464 TRP HB1 . 6890 1 137 . 1 1 15 15 TRP HB3 H 1 3.23 0.02 . 2 . . . . 464 TRP HB2 . 6890 1 138 . 1 1 15 15 TRP HD1 H 1 7.30 0.02 . 1 . . . . 464 TRP HD1 . 6890 1 139 . 1 1 15 15 TRP HE1 H 1 10.11 0.02 . 1 . . . . 464 TRP HE1 . 6890 1 140 . 1 1 15 15 TRP HE3 H 1 7.55 0.02 . 1 . . . . 464 TRP HE3 . 6890 1 141 . 1 1 15 15 TRP HZ2 H 1 7.41 0.02 . 1 . . . . 464 TRP HZ2 . 6890 1 142 . 1 1 15 15 TRP HZ3 H 1 6.84 0.02 . 1 . . . . 464 TRP HZ3 . 6890 1 143 . 1 1 15 15 TRP HH2 H 1 7.12 0.02 . 1 . . . . 464 TRP HH2 . 6890 1 144 . 1 1 15 15 TRP CA C 13 56.05 0.30 . 1 . . . . 464 TRP CA . 6890 1 145 . 1 1 15 15 TRP CB C 13 32.23 0.30 . 1 . . . . 464 TRP CB . 6890 1 146 . 1 1 15 15 TRP CD1 C 13 126.69 0.30 . 1 . . . . 464 TRP CD1 . 6890 1 147 . 1 1 15 15 TRP CE3 C 13 119.62 0.30 . 1 . . . . 464 TRP CE3 . 6890 1 148 . 1 1 15 15 TRP CZ2 C 13 114.19 0.30 . 1 . . . . 464 TRP CZ2 . 6890 1 149 . 1 1 15 15 TRP CZ3 C 13 120.26 0.30 . 1 . . . . 464 TRP CZ3 . 6890 1 150 . 1 1 15 15 TRP CH2 C 13 123.00 0.30 . 1 . . . . 464 TRP CH2 . 6890 1 151 . 1 1 15 15 TRP N N 15 117.25 0.30 . 1 . . . . 464 TRP N . 6890 1 152 . 1 1 15 15 TRP NE1 N 15 129.88 0.30 . 1 . . . . 464 TRP NE1 . 6890 1 153 . 1 1 16 16 SER H H 1 9.62 0.02 . 1 . . . . 465 SER HN . 6890 1 154 . 1 1 16 16 SER HA H 1 4.96 0.02 . 1 . . . . 465 SER HA . 6890 1 155 . 1 1 16 16 SER HB2 H 1 4.03 0.02 . 2 . . . . 465 SER HB1 . 6890 1 156 . 1 1 16 16 SER HB3 H 1 3.91 0.02 . 2 . . . . 465 SER HB2 . 6890 1 157 . 1 1 16 16 SER CA C 13 57.34 0.30 . 1 . . . . 465 SER CA . 6890 1 158 . 1 1 16 16 SER CB C 13 65.60 0.30 . 1 . . . . 465 SER CB . 6890 1 159 . 1 1 16 16 SER N N 15 115.86 0.30 . 1 . . . . 465 SER N . 6890 1 160 . 1 1 17 17 MET H H 1 8.69 0.02 . 1 . . . . 466 MET HN . 6890 1 161 . 1 1 17 17 MET HA H 1 5.10 0.02 . 1 . . . . 466 MET HA . 6890 1 162 . 1 1 17 17 MET HB2 H 1 1.89 0.02 . 2 . . . . 466 MET HB1 . 6890 1 163 . 1 1 17 17 MET HB3 H 1 1.67 0.02 . 2 . . . . 466 MET HB2 . 6890 1 164 . 1 1 17 17 MET HG2 H 1 2.27 0.02 . 2 . . . . 466 MET HG1 . 6890 1 165 . 1 1 17 17 MET HG3 H 1 2.16 0.02 . 2 . . . . 466 MET HG2 . 6890 1 166 . 1 1 17 17 MET HE1 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 167 . 1 1 17 17 MET HE2 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 168 . 1 1 17 17 MET HE3 H 1 2.08 0.02 . 1 . . . . 466 MET HE1 . 6890 1 169 . 1 1 17 17 MET CA C 13 54.06 0.30 . 1 . . . . 466 MET CA . 6890 1 170 . 1 1 17 17 MET CB C 13 36.36 0.30 . 1 . . . . 466 MET CB . 6890 1 171 . 1 1 17 17 MET CG C 13 30.52 0.30 . 1 . . . . 466 MET CG . 6890 1 172 . 1 1 17 17 MET CE C 13 17.07 0.30 . 1 . . . . 466 MET CE . 6890 1 173 . 1 1 17 17 MET N N 15 119.11 0.30 . 1 . . . . 466 MET N . 6890 1 174 . 1 1 18 18 GLN H H 1 8.06 0.02 . 1 . . . . 467 GLN HN . 6890 1 175 . 1 1 18 18 GLN HA H 1 4.30 0.02 . 1 . . . . 467 GLN HA . 6890 1 176 . 1 1 18 18 GLN HB2 H 1 1.33 0.02 . 2 . . . . 467 GLN HB1 . 6890 1 177 . 1 1 18 18 GLN HB3 H 1 1.11 0.02 . 2 . . . . 467 GLN HB2 . 6890 1 178 . 1 1 18 18 GLN HG2 H 1 2.11 0.02 . 2 . . . . 467 GLN HG1 . 6890 1 179 . 1 1 18 18 GLN HG3 H 1 2.07 0.02 . 2 . . . . 467 GLN HG2 . 6890 1 180 . 1 1 18 18 GLN HE21 H 1 7.54 0.02 . 2 . . . . 467 GLN HE21 . 6890 1 181 . 1 1 18 18 GLN HE22 H 1 7.30 0.02 . 2 . . . . 467 GLN HE22 . 6890 1 182 . 1 1 18 18 GLN CA C 13 54.00 0.30 . 1 . . . . 467 GLN CA . 6890 1 183 . 1 1 18 18 GLN CB C 13 33.39 0.30 . 1 . . . . 467 GLN CB . 6890 1 184 . 1 1 18 18 GLN CG C 13 34.68 0.30 . 1 . . . . 467 GLN CG . 6890 1 185 . 1 1 18 18 GLN N N 15 122.79 0.30 . 1 . . . . 467 GLN N . 6890 1 186 . 1 1 18 18 GLN NE2 N 15 111.38 0.30 . 1 . . . . 467 GLN NE2 . 6890 1 187 . 1 1 19 19 VAL H H 1 8.33 0.02 . 1 . . . . 468 VAL HN . 6890 1 188 . 1 1 19 19 VAL HA H 1 4.43 0.02 . 1 . . . . 468 VAL HA . 6890 1 189 . 1 1 19 19 VAL HB H 1 1.88 0.02 . 1 . . . . 468 VAL HB . 6890 1 190 . 1 1 19 19 VAL HG11 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 191 . 1 1 19 19 VAL HG12 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 192 . 1 1 19 19 VAL HG13 H 1 0.97 0.02 . 2 . . . . 468 VAL HG11 . 6890 1 193 . 1 1 19 19 VAL HG21 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 194 . 1 1 19 19 VAL HG22 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 195 . 1 1 19 19 VAL HG23 H 1 0.88 0.02 . 2 . . . . 468 VAL HG21 . 6890 1 196 . 1 1 19 19 VAL CA C 13 61.98 0.30 . 1 . . . . 468 VAL CA . 6890 1 197 . 1 1 19 19 VAL CB C 13 32.21 0.30 . 1 . . . . 468 VAL CB . 6890 1 198 . 1 1 19 19 VAL CG1 C 13 20.90 0.30 . 2 . . . . 468 VAL CG1 . 6890 1 199 . 1 1 19 19 VAL CG2 C 13 21.19 0.30 . 2 . . . . 468 VAL CG2 . 6890 1 200 . 1 1 19 19 VAL N N 15 121.02 0.30 . 1 . . . . 468 VAL N . 6890 1 201 . 1 1 20 20 ALA H H 1 9.39 0.02 . 1 . . . . 469 ALA HN . 6890 1 202 . 1 1 20 20 ALA HA H 1 4.75 0.02 . 1 . . . . 469 ALA HA . 6890 1 203 . 1 1 20 20 ALA HB1 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 204 . 1 1 20 20 ALA HB2 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 205 . 1 1 20 20 ALA HB3 H 1 1.88 0.02 . 1 . . . . 469 ALA HB1 . 6890 1 206 . 1 1 20 20 ALA CA C 13 51.46 0.30 . 1 . . . . 469 ALA CA . 6890 1 207 . 1 1 20 20 ALA CB C 13 16.97 0.30 . 1 . . . . 469 ALA CB . 6890 1 208 . 1 1 20 20 ALA N N 15 131.53 0.30 . 1 . . . . 469 ALA N . 6890 1 209 . 1 1 21 21 PRO HA H 1 4.36 0.02 . 1 . . . . 470 PRO HA . 6890 1 210 . 1 1 21 21 PRO HB2 H 1 2.42 0.02 . 2 . . . . 470 PRO HB1 . 6890 1 211 . 1 1 21 21 PRO HB3 H 1 1.92 0.02 . 2 . . . . 470 PRO HB2 . 6890 1 212 . 1 1 21 21 PRO HG2 H 1 2.15 0.02 . 2 . . . . 470 PRO HG1 . 6890 1 213 . 1 1 21 21 PRO HG3 H 1 2.08 0.02 . 2 . . . . 470 PRO HG2 . 6890 1 214 . 1 1 21 21 PRO HD2 H 1 3.89 0.02 . 2 . . . . 470 PRO HD1 . 6890 1 215 . 1 1 21 21 PRO CA C 13 65.32 0.30 . 1 . . . . 470 PRO CA . 6890 1 216 . 1 1 21 21 PRO CB C 13 31.23 0.30 . 1 . . . . 470 PRO CB . 6890 1 217 . 1 1 21 21 PRO CG C 13 27.66 0.30 . 1 . . . . 470 PRO CG . 6890 1 218 . 1 1 21 21 PRO CD C 13 50.07 0.30 . 1 . . . . 470 PRO CD . 6890 1 219 . 1 1 22 22 ASN H H 1 8.05 0.02 . 1 . . . . 471 ASN HN . 6890 1 220 . 1 1 22 22 ASN HA H 1 4.49 0.02 . 1 . . . . 471 ASN HA . 6890 1 221 . 1 1 22 22 ASN HB2 H 1 3.22 0.02 . 2 . . . . 471 ASN HB1 . 6890 1 222 . 1 1 22 22 ASN HB3 H 1 2.89 0.02 . 2 . . . . 471 ASN HB2 . 6890 1 223 . 1 1 22 22 ASN HD21 H 1 7.54 0.02 . 2 . . . . 471 ASN HD21 . 6890 1 224 . 1 1 22 22 ASN HD22 H 1 5.53 0.02 . 2 . . . . 471 ASN HD22 . 6890 1 225 . 1 1 22 22 ASN CA C 13 52.26 0.30 . 1 . . . . 471 ASN CA . 6890 1 226 . 1 1 22 22 ASN CB C 13 36.62 0.30 . 1 . . . . 471 ASN CB . 6890 1 227 . 1 1 22 22 ASN N N 15 112.38 0.30 . 1 . . . . 471 ASN N . 6890 1 228 . 1 1 22 22 ASN ND2 N 15 105.37 0.30 . 1 . . . . 471 ASN ND2 . 6890 1 229 . 1 1 23 23 GLY H H 1 8.71 0.02 . 1 . . . . 472 GLY HN . 6890 1 230 . 1 1 23 23 GLY HA2 H 1 4.29 0.02 . 2 . . . . 472 GLY HA1 . 6890 1 231 . 1 1 23 23 GLY HA3 H 1 3.54 0.02 . 2 . . . . 472 GLY HA2 . 6890 1 232 . 1 1 23 23 GLY CA C 13 44.67 0.30 . 1 . . . . 472 GLY CA . 6890 1 233 . 1 1 23 23 GLY N N 15 109.03 0.30 . 1 . . . . 472 GLY N . 6890 1 234 . 1 1 24 24 ARG H H 1 8.11 0.02 . 1 . . . . 473 ARG HN . 6890 1 235 . 1 1 24 24 ARG HA H 1 4.47 0.02 . 1 . . . . 473 ARG HA . 6890 1 236 . 1 1 24 24 ARG HB2 H 1 1.93 0.02 . 2 . . . . 473 ARG HB1 . 6890 1 237 . 1 1 24 24 ARG HB3 H 1 1.51 0.02 . 2 . . . . 473 ARG HB2 . 6890 1 238 . 1 1 24 24 ARG HG2 H 1 1.63 0.02 . 2 . . . . 473 ARG HG1 . 6890 1 239 . 1 1 24 24 ARG HG3 H 1 1.48 0.02 . 2 . . . . 473 ARG HG2 . 6890 1 240 . 1 1 24 24 ARG HD2 H 1 2.44 0.02 . 2 . . . . 473 ARG HD1 . 6890 1 241 . 1 1 24 24 ARG HD3 H 1 1.31 0.02 . 2 . . . . 473 ARG HD2 . 6890 1 242 . 1 1 24 24 ARG CA C 13 55.38 0.30 . 1 . . . . 473 ARG CA . 6890 1 243 . 1 1 24 24 ARG CB C 13 31.68 0.30 . 1 . . . . 473 ARG CB . 6890 1 244 . 1 1 24 24 ARG CG C 13 26.39 0.30 . 1 . . . . 473 ARG CG . 6890 1 245 . 1 1 24 24 ARG CD C 13 42.77 0.30 . 1 . . . . 473 ARG CD . 6890 1 246 . 1 1 24 24 ARG N N 15 124.07 0.30 . 1 . . . . 473 ARG N . 6890 1 247 . 1 1 25 25 THR H H 1 8.97 0.02 . 1 . . . . 474 THR HN . 6890 1 248 . 1 1 25 25 THR HA H 1 4.71 0.02 . 1 . . . . 474 THR HA . 6890 1 249 . 1 1 25 25 THR HB H 1 4.03 0.02 . 1 . . . . 474 THR HB . 6890 1 250 . 1 1 25 25 THR HG21 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 251 . 1 1 25 25 THR HG22 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 252 . 1 1 25 25 THR HG23 H 1 0.83 0.02 . 1 . . . . 474 THR HG21 . 6890 1 253 . 1 1 25 25 THR CA C 13 63.89 0.30 . 1 . . . . 474 THR CA . 6890 1 254 . 1 1 25 25 THR CB C 13 69.28 0.30 . 1 . . . . 474 THR CB . 6890 1 255 . 1 1 25 25 THR CG2 C 13 22.34 0.30 . 1 . . . . 474 THR CG2 . 6890 1 256 . 1 1 25 25 THR N N 15 124.53 0.30 . 1 . . . . 474 THR N . 6890 1 257 . 1 1 26 26 PHE H H 1 9.35 0.02 . 1 . . . . 475 PHE HN . 6890 1 258 . 1 1 26 26 PHE HA H 1 5.21 0.02 . 1 . . . . 475 PHE HA . 6890 1 259 . 1 1 26 26 PHE HB2 H 1 3.19 0.02 . 2 . . . . 475 PHE HB1 . 6890 1 260 . 1 1 26 26 PHE HB3 H 1 2.58 0.02 . 2 . . . . 475 PHE HB2 . 6890 1 261 . 1 1 26 26 PHE HD1 H 1 7.03 0.02 . 3 . . . . 475 PHE HD1 . 6890 1 262 . 1 1 26 26 PHE HE1 H 1 6.76 0.02 . 3 . . . . 475 PHE HE1 . 6890 1 263 . 1 1 26 26 PHE HZ H 1 6.98 0.02 . 1 . . . . 475 PHE HZ . 6890 1 264 . 1 1 26 26 PHE CA C 13 54.30 0.30 . 1 . . . . 475 PHE CA . 6890 1 265 . 1 1 26 26 PHE CB C 13 41.53 0.30 . 1 . . . . 475 PHE CB . 6890 1 266 . 1 1 26 26 PHE CD1 C 13 129.02 0.30 . 3 . . . . 475 PHE CD1 . 6890 1 267 . 1 1 26 26 PHE CE1 C 13 129.02 0.30 . 3 . . . . 475 PHE CE1 . 6890 1 268 . 1 1 26 26 PHE CZ C 13 128.62 0.30 . 1 . . . . 475 PHE CZ . 6890 1 269 . 1 1 26 26 PHE N N 15 123.55 0.30 . 1 . . . . 475 PHE N . 6890 1 270 . 1 1 27 27 PHE H H 1 9.12 0.02 . 1 . . . . 476 PHE HN . 6890 1 271 . 1 1 27 27 PHE HA H 1 5.14 0.02 . 1 . . . . 476 PHE HA . 6890 1 272 . 1 1 27 27 PHE HB2 H 1 3.36 0.02 . 2 . . . . 476 PHE HB1 . 6890 1 273 . 1 1 27 27 PHE HB3 H 1 3.18 0.02 . 2 . . . . 476 PHE HB2 . 6890 1 274 . 1 1 27 27 PHE HD1 H 1 7.08 0.02 . 3 . . . . 476 PHE HD1 . 6890 1 275 . 1 1 27 27 PHE HE1 H 1 7.30 0.02 . 3 . . . . 476 PHE HE1 . 6890 1 276 . 1 1 27 27 PHE CA C 13 56.71 0.30 . 1 . . . . 476 PHE CA . 6890 1 277 . 1 1 27 27 PHE CB C 13 41.73 0.30 . 1 . . . . 476 PHE CB . 6890 1 278 . 1 1 27 27 PHE CD1 C 13 131.53 0.30 . 3 . . . . 476 PHE CD1 . 6890 1 279 . 1 1 27 27 PHE CE1 C 13 129.76 0.30 . 3 . . . . 476 PHE CE1 . 6890 1 280 . 1 1 27 27 PHE N N 15 116.20 0.30 . 1 . . . . 476 PHE N . 6890 1 281 . 1 1 28 28 ILE H H 1 9.18 0.02 . 1 . . . . 477 ILE HN . 6890 1 282 . 1 1 28 28 ILE HA H 1 4.23 0.02 . 1 . . . . 477 ILE HA . 6890 1 283 . 1 1 28 28 ILE HB H 1 1.45 0.02 . 1 . . . . 477 ILE HB . 6890 1 284 . 1 1 28 28 ILE HG12 H 1 1.11 0.02 . 9 . . . . 477 ILE HG11 . 6890 1 285 . 1 1 28 28 ILE HG13 H 1 0.59 0.02 . 9 . . . . 477 ILE HG12 . 6890 1 286 . 1 1 28 28 ILE HG21 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 287 . 1 1 28 28 ILE HG22 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 288 . 1 1 28 28 ILE HG23 H 1 0.16 0.02 . 1 . . . . 477 ILE HG21 . 6890 1 289 . 1 1 28 28 ILE HD11 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 290 . 1 1 28 28 ILE HD12 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 291 . 1 1 28 28 ILE HD13 H 1 0.36 0.02 . 1 . . . . 477 ILE HD11 . 6890 1 292 . 1 1 28 28 ILE CA C 13 60.70 0.30 . 1 . . . . 477 ILE CA . 6890 1 293 . 1 1 28 28 ILE CB C 13 39.99 0.30 . 1 . . . . 477 ILE CB . 6890 1 294 . 1 1 28 28 ILE CG1 C 13 28.27 0.30 . 1 . . . . 477 ILE CG1 . 6890 1 295 . 1 1 28 28 ILE CG2 C 13 18.51 0.30 . 1 . . . . 477 ILE CG2 . 6890 1 296 . 1 1 28 28 ILE CD1 C 13 14.97 0.30 . 1 . . . . 477 ILE CD1 . 6890 1 297 . 1 1 28 28 ILE N N 15 122.30 0.30 . 1 . . . . 477 ILE N . 6890 1 298 . 1 1 29 29 ASP H H 1 8.27 0.02 . 1 . . . . 478 ASP HN . 6890 1 299 . 1 1 29 29 ASP HA H 1 3.48 0.02 . 1 . . . . 478 ASP HA . 6890 1 300 . 1 1 29 29 ASP HB2 H 1 2.06 0.02 . 2 . . . . 478 ASP HB1 . 6890 1 301 . 1 1 29 29 ASP HB3 H 1 0.59 0.02 . 2 . . . . 478 ASP HB2 . 6890 1 302 . 1 1 29 29 ASP CA C 13 50.54 0.30 . 1 . . . . 478 ASP CA . 6890 1 303 . 1 1 29 29 ASP CB C 13 39.05 0.30 . 1 . . . . 478 ASP CB . 6890 1 304 . 1 1 29 29 ASP N N 15 125.67 0.30 . 1 . . . . 478 ASP N . 6890 1 305 . 1 1 30 30 HIS H H 1 8.52 0.02 . 1 . . . . 479 HIS HN . 6890 1 306 . 1 1 30 30 HIS HA H 1 4.20 0.02 . 1 . . . . 479 HIS HA . 6890 1 307 . 1 1 30 30 HIS HB2 H 1 3.10 0.02 . 2 . . . . 479 HIS HB1 . 6890 1 308 . 1 1 30 30 HIS HD2 H 1 6.79 0.02 . 1 . . . . 479 HIS HD2 . 6890 1 309 . 1 1 30 30 HIS HE1 H 1 7.56 0.02 . 1 . . . . 479 HIS HE1 . 6890 1 310 . 1 1 30 30 HIS CA C 13 58.82 0.30 . 1 . . . . 479 HIS CA . 6890 1 311 . 1 1 30 30 HIS CB C 13 30.01 0.30 . 1 . . . . 479 HIS CB . 6890 1 312 . 1 1 30 30 HIS CD2 C 13 119.61 0.30 . 1 . . . . 479 HIS CD2 . 6890 1 313 . 1 1 30 30 HIS CE1 C 13 137.22 0.30 . 1 . . . . 479 HIS CE1 . 6890 1 314 . 1 1 30 30 HIS N N 15 122.29 0.30 . 1 . . . . 479 HIS N . 6890 1 315 . 1 1 31 31 ALA H H 1 8.32 0.02 . 1 . . . . 480 ALA HN . 6890 1 316 . 1 1 31 31 ALA HA H 1 4.15 0.02 . 1 . . . . 480 ALA HA . 6890 1 317 . 1 1 31 31 ALA HB1 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 318 . 1 1 31 31 ALA HB2 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 319 . 1 1 31 31 ALA HB3 H 1 1.40 0.02 . 1 . . . . 480 ALA HB1 . 6890 1 320 . 1 1 31 31 ALA CA C 13 54.25 0.30 . 1 . . . . 480 ALA CA . 6890 1 321 . 1 1 31 31 ALA CB C 13 18.30 0.30 . 1 . . . . 480 ALA CB . 6890 1 322 . 1 1 31 31 ALA N N 15 121.22 0.30 . 1 . . . . 480 ALA N . 6890 1 323 . 1 1 32 32 SER H H 1 6.98 0.02 . 1 . . . . 481 SER HN . 6890 1 324 . 1 1 32 32 SER HA H 1 4.27 0.02 . 1 . . . . 481 SER HA . 6890 1 325 . 1 1 32 32 SER HB2 H 1 3.65 0.02 . 2 . . . . 481 SER HB1 . 6890 1 326 . 1 1 32 32 SER HB3 H 1 3.42 0.02 . 2 . . . . 481 SER HB2 . 6890 1 327 . 1 1 32 32 SER CA C 13 57.27 0.30 . 1 . . . . 481 SER CA . 6890 1 328 . 1 1 32 32 SER CB C 13 62.86 0.30 . 1 . . . . 481 SER CB . 6890 1 329 . 1 1 32 32 SER N N 15 110.19 0.30 . 1 . . . . 481 SER N . 6890 1 330 . 1 1 33 33 ARG H H 1 7.36 0.02 . 1 . . . . 482 ARG HN . 6890 1 331 . 1 1 33 33 ARG HA H 1 2.31 0.02 . 1 . . . . 482 ARG HA . 6890 1 332 . 1 1 33 33 ARG HB2 H 1 1.65 0.02 . 2 . . . . 482 ARG HB1 . 6890 1 333 . 1 1 33 33 ARG HB3 H 1 0.82 0.02 . 2 . . . . 482 ARG HB2 . 6890 1 334 . 1 1 33 33 ARG HG2 H 1 0.99 0.02 . 2 . . . . 482 ARG HG1 . 6890 1 335 . 1 1 33 33 ARG HG3 H 1 0.72 0.02 . 2 . . . . 482 ARG HG2 . 6890 1 336 . 1 1 33 33 ARG HD2 H 1 3.07 0.02 . 2 . . . . 482 ARG HD1 . 6890 1 337 . 1 1 33 33 ARG HD3 H 1 2.91 0.02 . 2 . . . . 482 ARG HD2 . 6890 1 338 . 1 1 33 33 ARG CA C 13 56.31 0.30 . 1 . . . . 482 ARG CA . 6890 1 339 . 1 1 33 33 ARG CB C 13 26.20 0.30 . 1 . . . . 482 ARG CB . 6890 1 340 . 1 1 33 33 ARG CG C 13 27.32 0.30 . 1 . . . . 482 ARG CG . 6890 1 341 . 1 1 33 33 ARG CD C 13 43.02 0.30 . 1 . . . . 482 ARG CD . 6890 1 342 . 1 1 33 33 ARG N N 15 118.94 0.30 . 1 . . . . 482 ARG N . 6890 1 343 . 1 1 34 34 ARG H H 1 7.42 0.02 . 1 . . . . 483 ARG HN . 6890 1 344 . 1 1 34 34 ARG HA H 1 4.96 0.02 . 1 . . . . 483 ARG HA . 6890 1 345 . 1 1 34 34 ARG HB2 H 1 1.66 0.02 . 2 . . . . 483 ARG HB1 . 6890 1 346 . 1 1 34 34 ARG HB3 H 1 1.56 0.02 . 2 . . . . 483 ARG HB2 . 6890 1 347 . 1 1 34 34 ARG HG2 H 1 1.39 0.02 . 2 . . . . 483 ARG HG2 . 6890 1 348 . 1 1 34 34 ARG HD2 H 1 3.15 0.02 . 2 . . . . 483 ARG HD1 . 6890 1 349 . 1 1 34 34 ARG CA C 13 53.84 0.30 . 1 . . . . 483 ARG CA . 6890 1 350 . 1 1 34 34 ARG CB C 13 34.69 0.30 . 1 . . . . 483 ARG CB . 6890 1 351 . 1 1 34 34 ARG CG C 13 26.98 0.30 . 1 . . . . 483 ARG CG . 6890 1 352 . 1 1 34 34 ARG CD C 13 43.00 0.30 . 1 . . . . 483 ARG CD . 6890 1 353 . 1 1 34 34 ARG N N 15 116.47 0.30 . 1 . . . . 483 ARG N . 6890 1 354 . 1 1 35 35 THR H H 1 8.02 0.02 . 1 . . . . 484 THR HN . 6890 1 355 . 1 1 35 35 THR HA H 1 5.53 0.02 . 1 . . . . 484 THR HA . 6890 1 356 . 1 1 35 35 THR HB H 1 4.18 0.02 . 1 . . . . 484 THR HB . 6890 1 357 . 1 1 35 35 THR HG21 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 358 . 1 1 35 35 THR HG22 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 359 . 1 1 35 35 THR HG23 H 1 1.00 0.02 . 1 . . . . 484 THR HG21 . 6890 1 360 . 1 1 35 35 THR CA C 13 58.14 0.30 . 1 . . . . 484 THR CA . 6890 1 361 . 1 1 35 35 THR CB C 13 71.17 0.30 . 1 . . . . 484 THR CB . 6890 1 362 . 1 1 35 35 THR CG2 C 13 22.48 0.30 . 1 . . . . 484 THR CG2 . 6890 1 363 . 1 1 35 35 THR N N 15 110.46 0.30 . 1 . . . . 484 THR N . 6890 1 364 . 1 1 36 36 THR H H 1 9.12 0.02 . 1 . . . . 485 THR HN . 6890 1 365 . 1 1 36 36 THR HA H 1 4.67 0.02 . 1 . . . . 485 THR HA . 6890 1 366 . 1 1 36 36 THR HB H 1 4.43 0.02 . 1 . . . . 485 THR HB . 6890 1 367 . 1 1 36 36 THR HG21 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 368 . 1 1 36 36 THR HG22 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 369 . 1 1 36 36 THR HG23 H 1 1.64 0.02 . 1 . . . . 485 THR HG21 . 6890 1 370 . 1 1 36 36 THR CA C 13 59.33 0.30 . 1 . . . . 485 THR CA . 6890 1 371 . 1 1 36 36 THR CB C 13 68.44 0.30 . 1 . . . . 485 THR CB . 6890 1 372 . 1 1 36 36 THR CG2 C 13 19.24 0.30 . 1 . . . . 485 THR CG2 . 6890 1 373 . 1 1 36 36 THR N N 15 114.17 0.30 . 1 . . . . 485 THR N . 6890 1 374 . 1 1 37 37 TRP H H 1 8.83 0.02 . 1 . . . . 486 TRP HN . 6890 1 375 . 1 1 37 37 TRP HA H 1 5.46 0.02 . 1 . . . . 486 TRP HA . 6890 1 376 . 1 1 37 37 TRP HB2 H 1 3.88 0.02 . 2 . . . . 486 TRP HB1 . 6890 1 377 . 1 1 37 37 TRP HB3 H 1 3.10 0.02 . 2 . . . . 486 TRP HB2 . 6890 1 378 . 1 1 37 37 TRP HD1 H 1 7.24 0.02 . 1 . . . . 486 TRP HD1 . 6890 1 379 . 1 1 37 37 TRP HE1 H 1 10.18 0.02 . 1 . . . . 486 TRP HE1 . 6890 1 380 . 1 1 37 37 TRP HE3 H 1 8.23 0.02 . 1 . . . . 486 TRP HE3 . 6890 1 381 . 1 1 37 37 TRP HZ2 H 1 7.14 0.02 . 1 . . . . 486 TRP HZ2 . 6890 1 382 . 1 1 37 37 TRP HZ3 H 1 6.90 0.02 . 1 . . . . 486 TRP HZ3 . 6890 1 383 . 1 1 37 37 TRP HH2 H 1 6.98 0.02 . 1 . . . . 486 TRP HH2 . 6890 1 384 . 1 1 37 37 TRP CA C 13 57.28 0.30 . 1 . . . . 486 TRP CA . 6890 1 385 . 1 1 37 37 TRP CB C 13 31.66 0.30 . 1 . . . . 486 TRP CB . 6890 1 386 . 1 1 37 37 TRP CD1 C 13 126.97 0.30 . 1 . . . . 486 TRP CD1 . 6890 1 387 . 1 1 37 37 TRP CE3 C 13 121.75 0.30 . 1 . . . . 486 TRP CE3 . 6890 1 388 . 1 1 37 37 TRP CZ2 C 13 113.78 0.30 . 1 . . . . 486 TRP CZ2 . 6890 1 389 . 1 1 37 37 TRP CZ3 C 13 122.20 0.30 . 1 . . . . 486 TRP CZ3 . 6890 1 390 . 1 1 37 37 TRP CH2 C 13 122.27 0.30 . 1 . . . . 486 TRP CH2 . 6890 1 391 . 1 1 37 37 TRP N N 15 126.08 0.30 . 1 . . . . 486 TRP N . 6890 1 392 . 1 1 37 37 TRP NE1 N 15 128.38 0.30 . 1 . . . . 486 TRP NE1 . 6890 1 393 . 1 1 38 38 ILE H H 1 8.68 0.02 . 1 . . . . 487 ILE HN . 6890 1 394 . 1 1 38 38 ILE HA H 1 3.78 0.02 . 1 . . . . 487 ILE HA . 6890 1 395 . 1 1 38 38 ILE HB H 1 1.92 0.02 . 1 . . . . 487 ILE HB . 6890 1 396 . 1 1 38 38 ILE HG12 H 1 1.58 0.02 . 2 . . . . 487 ILE HG11 . 6890 1 397 . 1 1 38 38 ILE HG13 H 1 1.25 0.02 . 2 . . . . 487 ILE HG12 . 6890 1 398 . 1 1 38 38 ILE HG21 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 399 . 1 1 38 38 ILE HG22 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 400 . 1 1 38 38 ILE HG23 H 1 0.56 0.02 . 1 . . . . 487 ILE HG21 . 6890 1 401 . 1 1 38 38 ILE HD11 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 402 . 1 1 38 38 ILE HD12 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 403 . 1 1 38 38 ILE HD13 H 1 0.84 0.02 . 1 . . . . 487 ILE HD11 . 6890 1 404 . 1 1 38 38 ILE CA C 13 60.35 0.30 . 1 . . . . 487 ILE CA . 6890 1 405 . 1 1 38 38 ILE CB C 13 36.60 0.30 . 1 . . . . 487 ILE CB . 6890 1 406 . 1 1 38 38 ILE CG1 C 13 26.99 0.30 . 1 . . . . 487 ILE CG1 . 6890 1 407 . 1 1 38 38 ILE CG2 C 13 16.93 0.30 . 1 . . . . 487 ILE CG2 . 6890 1 408 . 1 1 38 38 ILE CD1 C 13 11.10 0.30 . 1 . . . . 487 ILE CD1 . 6890 1 409 . 1 1 38 38 ILE N N 15 119.94 0.30 . 1 . . . . 487 ILE N . 6890 1 410 . 1 1 39 39 ASP H H 1 7.92 0.02 . 1 . . . . 488 ASP HN . 6890 1 411 . 1 1 39 39 ASP HA H 1 2.33 0.02 . 1 . . . . 488 ASP HA . 6890 1 412 . 1 1 39 39 ASP HB2 H 1 3.09 0.02 . 2 . . . . 488 ASP HB1 . 6890 1 413 . 1 1 39 39 ASP HB3 H 1 2.13 0.02 . 2 . . . . 488 ASP HB2 . 6890 1 414 . 1 1 39 39 ASP CA C 13 49.85 0.30 . 1 . . . . 488 ASP CA . 6890 1 415 . 1 1 39 39 ASP CB C 13 41.22 0.30 . 1 . . . . 488 ASP CB . 6890 1 416 . 1 1 39 39 ASP N N 15 130.68 0.30 . 1 . . . . 488 ASP N . 6890 1 417 . 1 1 40 40 PRO HA H 1 3.94 0.02 . 1 . . . . 489 PRO HA . 6890 1 418 . 1 1 40 40 PRO HB2 H 1 0.88 0.02 . 2 . . . . 489 PRO HB1 . 6890 1 419 . 1 1 40 40 PRO HB3 H 1 0.69 0.02 . 2 . . . . 489 PRO HB2 . 6890 1 420 . 1 1 40 40 PRO HG2 H 1 0.57 0.02 . 2 . . . . 489 PRO HG1 . 6890 1 421 . 1 1 40 40 PRO HG3 H 1 0.17 0.02 . 2 . . . . 489 PRO HG2 . 6890 1 422 . 1 1 40 40 PRO HD2 H 1 2.89 0.02 . 2 . . . . 489 PRO HD1 . 6890 1 423 . 1 1 40 40 PRO HD3 H 1 2.70 0.02 . 2 . . . . 489 PRO HD2 . 6890 1 424 . 1 1 40 40 PRO CA C 13 62.37 0.30 . 1 . . . . 489 PRO CA . 6890 1 425 . 1 1 40 40 PRO CB C 13 30.68 0.30 . 1 . . . . 489 PRO CB . 6890 1 426 . 1 1 40 40 PRO CG C 13 25.79 0.30 . 1 . . . . 489 PRO CG . 6890 1 427 . 1 1 40 40 PRO CD C 13 49.66 0.30 . 1 . . . . 489 PRO CD . 6890 1 428 . 1 1 41 41 ARG H H 1 8.47 0.02 . 1 . . . . 490 ARG HN . 6890 1 429 . 1 1 41 41 ARG HA H 1 3.85 0.02 . 1 . . . . 490 ARG HA . 6890 1 430 . 1 1 41 41 ARG HB2 H 1 1.74 0.02 . 2 . . . . 490 ARG HB1 . 6890 1 431 . 1 1 41 41 ARG HB3 H 1 1.56 0.02 . 2 . . . . 490 ARG HB2 . 6890 1 432 . 1 1 41 41 ARG HG2 H 1 1.74 0.02 . 2 . . . . 490 ARG HG1 . 6890 1 433 . 1 1 41 41 ARG HG3 H 1 1.14 0.02 . 2 . . . . 490 ARG HG2 . 6890 1 434 . 1 1 41 41 ARG HD2 H 1 2.87 0.02 . 2 . . . . 490 ARG HD1 . 6890 1 435 . 1 1 41 41 ARG HD3 H 1 2.81 0.02 . 2 . . . . 490 ARG HD2 . 6890 1 436 . 1 1 41 41 ARG HE H 1 8.85 0.02 . 1 . . . . 490 ARG HE . 6890 1 437 . 1 1 41 41 ARG HH21 H 1 7.05 0.02 . 1 . . . . 490 ARG HH21 . 6890 1 438 . 1 1 41 41 ARG CA C 13 56.83 0.30 . 1 . . . . 490 ARG CA . 6890 1 439 . 1 1 41 41 ARG CB C 13 29.60 0.30 . 1 . . . . 490 ARG CB . 6890 1 440 . 1 1 41 41 ARG CG C 13 26.22 0.30 . 1 . . . . 490 ARG CG . 6890 1 441 . 1 1 41 41 ARG CD C 13 42.81 0.30 . 1 . . . . 490 ARG CD . 6890 1 442 . 1 1 41 41 ARG N N 15 119.67 0.30 . 1 . . . . 490 ARG N . 6890 1 443 . 1 1 41 41 ARG NE N 15 84.75 0.30 . 1 . . . . 490 ARG NE . 6890 1 444 . 1 1 41 41 ARG NH2 N 15 73.58 0.30 . 2 . . . . 490 ARG NH2 . 6890 1 445 . 1 1 42 42 ASN H H 1 7.16 0.02 . 1 . . . . 491 ASN HN . 6890 1 446 . 1 1 42 42 ASN HA H 1 4.62 0.02 . 1 . . . . 491 ASN HA . 6890 1 447 . 1 1 42 42 ASN HB2 H 1 2.80 0.02 . 2 . . . . 491 ASN HB1 . 6890 1 448 . 1 1 42 42 ASN HB3 H 1 2.68 0.02 . 2 . . . . 491 ASN HB2 . 6890 1 449 . 1 1 42 42 ASN HD21 H 1 7.42 0.02 . 2 . . . . 491 ASN HD21 . 6890 1 450 . 1 1 42 42 ASN HD22 H 1 6.74 0.02 . 2 . . . . 491 ASN HD22 . 6890 1 451 . 1 1 42 42 ASN CA C 13 52.36 0.30 . 1 . . . . 491 ASN CA . 6890 1 452 . 1 1 42 42 ASN CB C 13 38.84 0.30 . 1 . . . . 491 ASN CB . 6890 1 453 . 1 1 42 42 ASN N N 15 113.63 0.30 . 1 . . . . 491 ASN N . 6890 1 454 . 1 1 42 42 ASN ND2 N 15 111.23 0.30 . 1 . . . . 491 ASN ND2 . 6890 1 455 . 1 1 43 43 GLY H H 1 8.53 0.02 . 1 . . . . 492 GLY HN . 6890 1 456 . 1 1 43 43 GLY HA2 H 1 3.86 0.02 . 2 . . . . 492 GLY HA1 . 6890 1 457 . 1 1 43 43 GLY HA3 H 1 3.65 0.02 . 2 . . . . 492 GLY HA2 . 6890 1 458 . 1 1 43 43 GLY CA C 13 45.59 0.30 . 1 . . . . 492 GLY CA . 6890 1 459 . 1 1 43 43 GLY N N 15 109.65 0.30 . 1 . . . . 492 GLY N . 6890 1 460 . 1 1 44 44 ARG H H 1 8.16 0.02 . 1 . . . . 493 ARG HN . 6890 1 461 . 1 1 44 44 ARG HA H 1 4.44 0.02 . 1 . . . . 493 ARG HA . 6890 1 462 . 1 1 44 44 ARG HB2 H 1 1.78 0.02 . 2 . . . . 493 ARG HB1 . 6890 1 463 . 1 1 44 44 ARG HB3 H 1 1.67 0.02 . 2 . . . . 493 ARG HB2 . 6890 1 464 . 1 1 44 44 ARG HG2 H 1 1.50 0.02 . 2 . . . . 493 ARG HG1 . 6890 1 465 . 1 1 44 44 ARG HD2 H 1 3.13 0.02 . 2 . . . . 493 ARG HD1 . 6890 1 466 . 1 1 44 44 ARG CA C 13 54.92 0.30 . 1 . . . . 493 ARG CA . 6890 1 467 . 1 1 44 44 ARG CB C 13 31.35 0.30 . 1 . . . . 493 ARG CB . 6890 1 468 . 1 1 44 44 ARG CG C 13 26.87 0.30 . 1 . . . . 493 ARG CG . 6890 1 469 . 1 1 44 44 ARG CD C 13 42.95 0.30 . 1 . . . . 493 ARG CD . 6890 1 470 . 1 1 44 44 ARG N N 15 120.34 0.30 . 1 . . . . 493 ARG N . 6890 1 471 . 1 1 45 45 ALA H H 1 8.61 0.02 . 1 . . . . 494 ALA HN . 6890 1 472 . 1 1 45 45 ALA HA H 1 4.59 0.02 . 1 . . . . 494 ALA HA . 6890 1 473 . 1 1 45 45 ALA HB1 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 474 . 1 1 45 45 ALA HB2 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 475 . 1 1 45 45 ALA HB3 H 1 1.37 0.02 . 1 . . . . 494 ALA HB1 . 6890 1 476 . 1 1 45 45 ALA CA C 13 51.66 0.30 . 1 . . . . 494 ALA CA . 6890 1 477 . 1 1 45 45 ALA CB C 13 18.98 0.30 . 1 . . . . 494 ALA CB . 6890 1 478 . 1 1 45 45 ALA N N 15 127.07 0.30 . 1 . . . . 494 ALA N . 6890 1 479 . 1 1 46 46 SER H H 1 8.43 0.02 . 1 . . . . 495 SER HN . 6890 1 480 . 1 1 46 46 SER HA H 1 4.27 0.02 . 1 . . . . 495 SER HA . 6890 1 481 . 1 1 46 46 SER HB2 H 1 4.08 0.02 . 2 . . . . 495 SER HB1 . 6890 1 482 . 1 1 46 46 SER CA C 13 59.55 0.30 . 1 . . . . 495 SER CA . 6890 1 483 . 1 1 46 46 SER CB C 13 64.46 0.30 . 1 . . . . 495 SER CB . 6890 1 484 . 1 1 46 46 SER N N 15 122.65 0.30 . 1 . . . . 495 SER N . 6890 1 stop_ save_ save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 6890 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2_and_conditions_4 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_2 isotropic 6890 2 . . 2 $sample_4 isotropic 6890 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 6890 2 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 . 2 2 1 1 THR HA H 1 3.65 0.02 . 1 . . . . 227 THR HA . 6890 2 2 . 2 2 1 1 THR HB H 1 4.21 0.02 . 1 . . . . 227 THR HB . 6890 2 3 . 2 2 1 1 THR HG21 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 4 . 2 2 1 1 THR HG22 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 5 . 2 2 1 1 THR HG23 H 1 1.28 0.02 . 1 . . . . 227 THR HG21 . 6890 2 6 . 2 2 2 2 GLY HA2 H 1 4.11 0.02 . 2 . . . . 228 GLY HA1 . 6890 2 7 . 2 2 2 2 GLY HA3 H 1 3.82 0.02 . 2 . . . . 228 GLY HA2 . 6890 2 8 . 2 2 3 3 LEU H H 1 7.78 0.02 . 1 . . . . 229 LEU HN . 6890 2 9 . 2 2 3 3 LEU HA H 1 3.73 0.02 . 1 . . . . 229 LEU HA . 6890 2 10 . 2 2 3 3 LEU HB2 H 1 1.38 0.02 . 2 . . . . 229 LEU HB1 . 6890 2 11 . 2 2 3 3 LEU HB3 H 1 0.73 0.02 . 2 . . . . 229 LEU HB2 . 6890 2 12 . 2 2 3 3 LEU HG H 1 0.68 0.02 . 1 . . . . 229 LEU HG . 6890 2 13 . 2 2 3 3 LEU HD11 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 14 . 2 2 3 3 LEU HD12 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 15 . 2 2 3 3 LEU HD13 H 1 0.21 0.02 . 2 . . . . 229 LEU HD11 . 6890 2 16 . 2 2 3 3 LEU HD21 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 17 . 2 2 3 3 LEU HD22 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 18 . 2 2 3 3 LEU HD23 H 1 -0.93 0.02 . 2 . . . . 229 LEU HD21 . 6890 2 19 . 2 2 4 4 PRO HA H 1 4.17 0.02 . 1 . . . . 230 PRO HA . 6890 2 20 . 2 2 4 4 PRO HB2 H 1 2.00 0.02 . 2 . . . . 230 PRO HB1 . 6890 2 21 . 2 2 4 4 PRO HB3 H 1 1.15 0.02 . 2 . . . . 230 PRO HB2 . 6890 2 22 . 2 2 4 4 PRO HG2 H 1 1.50 0.02 . 2 . . . . 230 PRO HG1 . 6890 2 23 . 2 2 4 4 PRO HD2 H 1 2.13 0.02 . 2 . . . . 230 PRO HD1 . 6890 2 24 . 2 2 4 4 PRO HD3 H 1 1.24 0.02 . 2 . . . . 230 PRO HD2 . 6890 2 25 . 2 2 5 5 SER H H 1 8.58 0.02 . 1 . . . . 231 SER HN . 6890 2 26 . 2 2 5 5 SER HA H 1 4.19 0.02 . 1 . . . . 231 SER HA . 6890 2 27 . 2 2 5 5 SER HB2 H 1 4.23 0.02 . 2 . . . . 231 SER HB1 . 6890 2 28 . 2 2 5 5 SER HB3 H 1 3.90 0.02 . 2 . . . . 231 SER HB2 . 6890 2 29 . 2 2 6 6 TYR H H 1 9.04 0.02 . 1 . . . . 232 TYR HN . 6890 2 30 . 2 2 6 6 TYR HA H 1 3.46 0.02 . 1 . . . . 232 TYR HA . 6890 2 31 . 2 2 6 6 TYR HB2 H 1 2.75 0.02 . 2 . . . . 232 TYR HB1 . 6890 2 32 . 2 2 6 6 TYR HB3 H 1 2.53 0.02 . 2 . . . . 232 TYR HB2 . 6890 2 33 . 2 2 6 6 TYR HD1 H 1 6.65 0.02 . 1 . . . . 232 TYR HD1 . 6890 2 34 . 2 2 6 6 TYR HD2 H 1 6.65 0.02 . 1 . . . . 232 TYR HD2 . 6890 2 35 . 2 2 6 6 TYR HE1 H 1 6.38 0.02 . 1 . . . . 232 TYR HE1 . 6890 2 36 . 2 2 6 6 TYR HE2 H 1 6.38 0.02 . 1 . . . . 232 TYR HE2 . 6890 2 37 . 2 2 7 7 ASP H H 1 8.13 0.02 . 1 . . . . 233 ASP HN . 6890 2 38 . 2 2 7 7 ASP HA H 1 4.22 0.02 . 1 . . . . 233 ASP HA . 6890 2 39 . 2 2 7 7 ASP HB2 H 1 2.57 0.02 . 2 . . . . 233 ASP HB1 . 6890 2 40 . 2 2 7 7 ASP HB3 H 1 2.43 0.02 . 2 . . . . 233 ASP HB2 . 6890 2 41 . 2 2 8 8 GLU H H 1 7.58 0.02 . 1 . . . . 234 GLU HN . 6890 2 42 . 2 2 8 8 GLU HA H 1 3.88 0.02 . 1 . . . . 234 GLU HA . 6890 2 43 . 2 2 8 8 GLU HB2 H 1 2.07 0.02 . 2 . . . . 234 GLU HB1 . 6890 2 44 . 2 2 8 8 GLU HG2 H 1 2.20 0.02 . 2 . . . . 234 GLU HG1 . 6890 2 45 . 2 2 8 8 GLU HG3 H 1 1.87 0.02 . 2 . . . . 234 GLU HG2 . 6890 2 46 . 2 2 9 9 ALA H H 1 8.05 0.02 . 1 . . . . 235 ALA HN . 6890 2 47 . 2 2 9 9 ALA HA H 1 4.16 0.02 . 1 . . . . 235 ALA HA . 6890 2 48 . 2 2 9 9 ALA HB1 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 49 . 2 2 9 9 ALA HB2 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 50 . 2 2 9 9 ALA HB3 H 1 1.26 0.02 . 1 . . . . 235 ALA HB1 . 6890 2 51 . 2 2 10 10 LEU H H 1 7.26 0.02 . 1 . . . . 236 LEU HN . 6890 2 52 . 2 2 10 10 LEU HA H 1 4.12 0.02 . 1 . . . . 236 LEU HA . 6890 2 53 . 2 2 10 10 LEU HB2 H 1 1.40 0.02 . 2 . . . . 236 LEU HB1 . 6890 2 54 . 2 2 10 10 LEU HG H 1 1.47 0.02 . 1 . . . . 236 LEU HG . 6890 2 55 . 2 2 10 10 LEU HD11 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 56 . 2 2 10 10 LEU HD12 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 57 . 2 2 10 10 LEU HD13 H 1 0.68 0.02 . 2 . . . . 236 LEU HD11 . 6890 2 58 . 2 2 10 10 LEU HD21 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 59 . 2 2 10 10 LEU HD22 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 60 . 2 2 10 10 LEU HD23 H 1 0.61 0.02 . 2 . . . . 236 LEU HD21 . 6890 2 61 . 2 2 11 11 HIS H H 1 7.56 0.02 . 1 . . . . 237 HIS HN . 6890 2 62 . 2 2 11 11 HIS HA H 1 4.35 0.02 . 1 . . . . 237 HIS HA . 6890 2 63 . 2 2 11 11 HIS HB2 H 1 3.18 0.02 . 2 . . . . 237 HIS HB1 . 6890 2 64 . 2 2 11 11 HIS HB3 H 1 3.04 0.02 . 2 . . . . 237 HIS HB2 . 6890 2 65 . 2 2 11 11 HIS HD2 H 1 7.11 0.02 . 1 . . . . 237 HIS HD2 . 6890 2 66 . 2 2 11 11 HIS HE1 H 1 8.28 0.02 . 1 . . . . 237 HIS HE1 . 6890 2 stop_ save_