data_25066 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25066 _Entry.Title ; NMR structure of UBA domain of DNA-damage-inducible 1 protein (Ddi1) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-02 _Entry.Accession_date 2014-07-02 _Entry.Last_release_date 2015-02-02 _Entry.Original_release_date 2015-02-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Daoning Zhang . . . 25066 2 David Fushman . . . 25066 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 1 'not applicable' 'not applicable' . 25066 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA-damage-inducible 1 protein' . 25066 'Ubiquitin associated domain' . 25066 Ddi1 . 25066 UBA . 25066 NMR . 25066 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25066 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 296 25066 '15N chemical shifts' 45 25066 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 . . 2015-02-02 2014-07-02 original author . 25066 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MR9 'BMRB Entry Tracking System' 25066 BMRB 25088 Ddi1UBL 25066 PDB 2MRP Ddi1UBL 25066 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25066 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'DNA-damage-inducible 1 protein (Ddi1) contains an uncharacteristic ubiquitin-like domain' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Urszula Nowicka . . . 25066 1 2 Daoning Zhang . . . 25066 1 3 Olivier Walker . . . 25066 1 4 Calos Castaneda . A. . 25066 1 5 Daria Krutauz . . . 25066 1 6 Tony Chen . . . 25066 1 7 Noa Reis . . . 25066 1 8 Michael Glickman . H. . 25066 1 9 David Fushman . . . 25066 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25066 _Assembly.ID 1 _Assembly.Name 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' _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 'UBA domain of DNA-damage-inducible 1 protein (Ddi1)' 1 $entity A . yes native no no . . . 25066 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25066 _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 ; GSATFPEQTIKQLMDLGFPR DAVVKALKQTNGNAEFAASL LFQS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '389, T' _Entity.Polymer_author_seq_details "First three residues 'GSA' represent a non-native affinity tag. Residue 4T represents 389T in the Ddi1 sequence." _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'Ubiquitin associated domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4745.415 _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 yes GB EDN63120.1 . "DNA damage-inducible protein" . . . . . . . . . . . . . . 25066 1 2 no PDB 2MR9 . "Nmr Structure Of Uba Domain Of Dna-damage-inducible 1 Protein (ddi1)" . . . . . 100.00 44 100.00 100.00 6.33e-22 . . . . 25066 1 3 no PDB 2MRO . "Structure Of The Complex Of Ubiquitin And The Uba Domain From Dna- Damage-inducible 1 Protein (ddi1)" . . . . . 100.00 44 100.00 100.00 6.33e-22 . . . . 25066 1 4 no DBJ GAA22973 . "K7_Ddi1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 90.91 428 100.00 100.00 2.45e-17 . . . . 25066 1 5 no EMBL CAY79329 . "Ddi1p [Saccharomyces cerevisiae EC1118]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 6 no GB AAB64670 . "Yer143wp [Saccharomyces cerevisiae]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 7 no GB AAB82066 . "cis_acting element [Saccharomyces cerevisiae]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 8 no GB AAC18522 . "v-SNARE-master 1 [Saccharomyces cerevisiae]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 9 no GB AAT92964 . "YER143W [Saccharomyces cerevisiae]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 10 no GB AHY75700 . "Ddi1p [Saccharomyces cerevisiae YJM993]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 11 no REF NP_011070 . "Ddi1p [Saccharomyces cerevisiae S288c]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 12 no SP P40087 . "RecName: Full=DNA damage-inducible protein 1; AltName: Full=v-SNARE-master 1" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 1 13 no TPG DAA07804 . "TPA: Ddi1p [Saccharomyces cerevisiae S288c]" . . . . . 90.91 428 100.00 100.00 2.57e-17 . . . . 25066 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 1 386 GLY . 25066 1 2 387 SER . 25066 1 3 388 ALA . 25066 1 4 389 THR . 25066 1 5 390 PHE . 25066 1 6 391 PRO . 25066 1 7 392 GLU . 25066 1 8 393 GLN . 25066 1 9 394 THR . 25066 1 10 395 ILE . 25066 1 11 396 LYS . 25066 1 12 397 GLN . 25066 1 13 398 LEU . 25066 1 14 399 MET . 25066 1 15 400 ASP . 25066 1 16 401 LEU . 25066 1 17 402 GLY . 25066 1 18 403 PHE . 25066 1 19 404 PRO . 25066 1 20 405 ARG . 25066 1 21 406 ASP . 25066 1 22 407 ALA . 25066 1 23 408 VAL . 25066 1 24 409 VAL . 25066 1 25 410 LYS . 25066 1 26 411 ALA . 25066 1 27 412 LEU . 25066 1 28 413 LYS . 25066 1 29 414 GLN . 25066 1 30 415 THR . 25066 1 31 416 ASN . 25066 1 32 417 GLY . 25066 1 33 418 ASN . 25066 1 34 419 ALA . 25066 1 35 420 GLU . 25066 1 36 421 PHE . 25066 1 37 422 ALA . 25066 1 38 423 ALA . 25066 1 39 424 SER . 25066 1 40 425 LEU . 25066 1 41 426 LEU . 25066 1 42 427 PHE . 25066 1 43 428 GLN . 25066 1 44 429 SER . 25066 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 25066 1 . SER 2 2 25066 1 . ALA 3 3 25066 1 . THR 4 4 25066 1 . PHE 5 5 25066 1 . PRO 6 6 25066 1 . GLU 7 7 25066 1 . GLN 8 8 25066 1 . THR 9 9 25066 1 . ILE 10 10 25066 1 . LYS 11 11 25066 1 . GLN 12 12 25066 1 . LEU 13 13 25066 1 . MET 14 14 25066 1 . ASP 15 15 25066 1 . LEU 16 16 25066 1 . GLY 17 17 25066 1 . PHE 18 18 25066 1 . PRO 19 19 25066 1 . ARG 20 20 25066 1 . ASP 21 21 25066 1 . ALA 22 22 25066 1 . VAL 23 23 25066 1 . VAL 24 24 25066 1 . LYS 25 25 25066 1 . ALA 26 26 25066 1 . LEU 27 27 25066 1 . LYS 28 28 25066 1 . GLN 29 29 25066 1 . THR 30 30 25066 1 . ASN 31 31 25066 1 . GLY 32 32 25066 1 . ASN 33 33 25066 1 . ALA 34 34 25066 1 . GLU 35 35 25066 1 . PHE 36 36 25066 1 . ALA 37 37 25066 1 . ALA 38 38 25066 1 . SER 39 39 25066 1 . LEU 40 40 25066 1 . LEU 41 41 25066 1 . PHE 42 42 25066 1 . GLN 43 43 25066 1 . SER 44 44 25066 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 25066 _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 . 4932 organism . 'Saccharomyces cerevisiae' 'Baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 25066 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 25066 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . 'pGEX 4T2' . . . . . . 25066 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25066 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM Ddi1UBA sample in pH6.8 20mM Sodium Phosphate Buffer, containing 7% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 UBA '[U-100% 15N]' . . 1 $entity . . 1 . . mM . . . . 25066 1 2 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 25066 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25066 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25066 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25066 _Sample.ID 2 _Sample.Type 'liquid crystal' _Sample.Sub_type . _Sample.Details '0.5mM Ddi1UBA sample in liquid crystalline medium' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 UBA '[U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 25066 2 2 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 25066 2 3 H2O 'natural abundance' . . . . . . 43 . . % . . . . 25066 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 25066 2 5 C12E5 'natural abundance' . . . . . . 5 . . % . . . . 25066 2 6 n-hexanol 'natural abundance' . . . . . . 45 . . % . . . . 25066 2 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 25066 _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 temperature 298.2 . K 25066 1 pH 6.8 . pH 25066 1 pressure 1 . atm 25066 1 'ionic strength' 10 . mM 25066 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25066 _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 temperature 308.2 . K 25066 2 pH 6.8 . pH 25066 2 pressure 1 . atm 25066 2 'ionic strength' 10 . mM 25066 2 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25066 _Software.ID 1 _Software.Name CARA _Software.Version 1.8.1 _Software.Details 'Computer Aided Resonance Assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25066 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25066 1 'chemical shift assignment' 25066 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25066 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details 'Bruker TopSpin program' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25066 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25066 2 processing 25066 2 'data analysis' 25066 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 25066 _Software.ID 3 _Software.Name ARIA _Software.Version 2.1 _Software.Details 'Ambiguous Restraints for Iterative Assignment' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 25066 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25066 3 'structure solution' 25066 3 refinement 25066 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25066 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25066 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25066 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 25066 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 5 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 6 RDC no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 1 7 RDC no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25066 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 25066 _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 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25066 1 N 15 TMS nitrogen . . . . ppm 0.00 internal indirect 0.101329118 . . . . . . . . . 25066 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 25066 _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-15N HSQC' . . . 25066 1 2 '2D 1H-1H TOCSY' . . . 25066 1 5 '3D 1H-15N TOCSY' . . . 25066 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 $CARA . . 25066 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 4 4 THR H H 1 7.699 0.020 . 1 . . . A 389 THR H . 25066 1 2 . 1 1 4 4 THR HA H 1 3.996 0.020 . 1 . . . A 389 THR HA . 25066 1 3 . 1 1 4 4 THR HB H 1 3.815 0.020 . 1 . . . A 389 THR HB . 25066 1 4 . 1 1 4 4 THR HG21 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 5 . 1 1 4 4 THR HG22 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 6 . 1 1 4 4 THR HG23 H 1 0.890 0.020 . 1 . . . A 389 THR HG2 . 25066 1 7 . 1 1 4 4 THR N N 15 113.481 0.3 . 1 . . . A 389 THR N . 25066 1 8 . 1 1 5 5 PHE H H 1 8.034 0.020 . 1 . . . A 390 PHE H . 25066 1 9 . 1 1 5 5 PHE HA H 1 4.887 0.020 . 1 . . . A 390 PHE HA . 25066 1 10 . 1 1 5 5 PHE HB2 H 1 3.009 0.020 . 2 . . . A 390 PHE HB2 . 25066 1 11 . 1 1 5 5 PHE HB3 H 1 2.379 0.020 . 2 . . . A 390 PHE HB3 . 25066 1 12 . 1 1 5 5 PHE HD1 H 1 7.120 0.020 . 1 . . . A 390 PHE HD1 . 25066 1 13 . 1 1 5 5 PHE HD2 H 1 7.120 0.020 . 1 . . . A 390 PHE HD2 . 25066 1 14 . 1 1 5 5 PHE HE1 H 1 7.009 0.020 . 1 . . . A 390 PHE HE1 . 25066 1 15 . 1 1 5 5 PHE HE2 H 1 7.009 0.020 . 1 . . . A 390 PHE HE2 . 25066 1 16 . 1 1 5 5 PHE HZ H 1 6.925 0.020 . 1 . . . A 390 PHE HZ . 25066 1 17 . 1 1 5 5 PHE N N 15 121.531 0.3 . 1 . . . A 390 PHE N . 25066 1 18 . 1 1 6 6 PRO HA H 1 4.375 0.020 . 1 . . . A 391 PRO HA . 25066 1 19 . 1 1 6 6 PRO HB2 H 1 2.434 0.020 . 2 . . . A 391 PRO HB2 . 25066 1 20 . 1 1 6 6 PRO HB3 H 1 2.175 0.020 . 2 . . . A 391 PRO HB3 . 25066 1 21 . 1 1 6 6 PRO HG2 H 1 2.021 0.020 . 2 . . . A 391 PRO HG2 . 25066 1 22 . 1 1 6 6 PRO HG3 H 1 1.954 0.020 . 2 . . . A 391 PRO HG3 . 25066 1 23 . 1 1 6 6 PRO HD2 H 1 3.614 0.020 . 2 . . . A 391 PRO HD2 . 25066 1 24 . 1 1 6 6 PRO HD3 H 1 4.035 0.020 . 2 . . . A 391 PRO HD3 . 25066 1 25 . 1 1 7 7 GLU H H 1 8.967 0.020 . 1 . . . A 392 GLU H . 25066 1 26 . 1 1 7 7 GLU HA H 1 3.928 0.020 . 1 . . . A 392 GLU HA . 25066 1 27 . 1 1 7 7 GLU HB2 H 1 1.996 0.020 . 2 . . . A 392 GLU HB2 . 25066 1 28 . 1 1 7 7 GLU HB3 H 1 1.884 0.020 . 2 . . . A 392 GLU HB3 . 25066 1 29 . 1 1 7 7 GLU HG2 H 1 2.310 0.020 . 1 . . . A 392 GLU HG2 . 25066 1 30 . 1 1 7 7 GLU HG3 H 1 2.310 0.020 . 1 . . . A 392 GLU HG3 . 25066 1 31 . 1 1 7 7 GLU N N 15 126.390 0.3 . 1 . . . A 392 GLU N . 25066 1 32 . 1 1 8 8 GLN H H 1 9.046 0.020 . 1 . . . A 393 GLN H . 25066 1 33 . 1 1 8 8 GLN HA H 1 3.995 0.020 . 1 . . . A 393 GLN HA . 25066 1 34 . 1 1 8 8 GLN HB2 H 1 1.929 0.020 . 2 . . . A 393 GLN HB2 . 25066 1 35 . 1 1 8 8 GLN HB3 H 1 2.019 0.020 . 2 . . . A 393 GLN HB3 . 25066 1 36 . 1 1 8 8 GLN HG2 H 1 2.356 0.020 . 1 . . . A 393 GLN HG2 . 25066 1 37 . 1 1 8 8 GLN HG3 H 1 2.356 0.020 . 1 . . . A 393 GLN HG3 . 25066 1 38 . 1 1 8 8 GLN HE21 H 1 7.475 0.020 . 1 . . . A 393 GLN HE21 . 25066 1 39 . 1 1 8 8 GLN HE22 H 1 6.831 0.020 . 1 . . . A 393 GLN HE22 . 25066 1 40 . 1 1 8 8 GLN N N 15 116.282 0.3 . 1 . . . A 393 GLN N . 25066 1 41 . 1 1 8 8 GLN NE2 N 15 111.717 0.3 . 1 . . . A 393 GLN NE2 . 25066 1 42 . 1 1 9 9 THR H H 1 7.072 0.020 . 1 . . . A 394 THR H . 25066 1 43 . 1 1 9 9 THR HA H 1 4.126 0.020 . 1 . . . A 394 THR HA . 25066 1 44 . 1 1 9 9 THR HB H 1 3.883 0.020 . 1 . . . A 394 THR HB . 25066 1 45 . 1 1 9 9 THR HG21 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 46 . 1 1 9 9 THR HG22 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 47 . 1 1 9 9 THR HG23 H 1 1.091 0.020 . 1 . . . A 394 THR HG2 . 25066 1 48 . 1 1 9 9 THR N N 15 116.775 0.3 . 1 . . . A 394 THR N . 25066 1 49 . 1 1 10 10 ILE H H 1 7.342 0.020 . 1 . . . A 395 ILE H . 25066 1 50 . 1 1 10 10 ILE HA H 1 3.276 0.020 . 1 . . . A 395 ILE HA . 25066 1 51 . 1 1 10 10 ILE HB H 1 1.772 0.020 . 1 . . . A 395 ILE HB . 25066 1 52 . 1 1 10 10 ILE HG12 H 1 1.456 0.020 . 1 . . . A 395 ILE HG12 . 25066 1 53 . 1 1 10 10 ILE HG13 H 1 1.456 0.020 . 1 . . . A 395 ILE HG13 . 25066 1 54 . 1 1 10 10 ILE HG21 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 55 . 1 1 10 10 ILE HG22 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 56 . 1 1 10 10 ILE HG23 H 1 0.761 0.020 . 1 . . . A 395 ILE HG2 . 25066 1 57 . 1 1 10 10 ILE HD11 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 58 . 1 1 10 10 ILE HD12 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 59 . 1 1 10 10 ILE HD13 H 1 0.508 0.020 . 1 . . . A 395 ILE HD1 . 25066 1 60 . 1 1 10 10 ILE N N 15 120.842 0.3 . 1 . . . A 395 ILE N . 25066 1 61 . 1 1 11 11 LYS H H 1 8.586 0.020 . 1 . . . A 396 LYS H . 25066 1 62 . 1 1 11 11 LYS HA H 1 3.906 0.020 . 1 . . . A 396 LYS HA . 25066 1 63 . 1 1 11 11 LYS HB2 H 1 1.804 0.020 . 1 . . . A 396 LYS HB2 . 25066 1 64 . 1 1 11 11 LYS HB3 H 1 1.804 0.020 . 1 . . . A 396 LYS HB3 . 25066 1 65 . 1 1 11 11 LYS HG2 H 1 1.383 0.020 . 1 . . . A 396 LYS HG2 . 25066 1 66 . 1 1 11 11 LYS HG3 H 1 1.383 0.020 . 1 . . . A 396 LYS HG3 . 25066 1 67 . 1 1 11 11 LYS HD2 H 1 1.526 0.020 . 2 . . . A 396 LYS HD2 . 25066 1 68 . 1 1 11 11 LYS HD3 H 1 1.697 0.020 . 2 . . . A 396 LYS HD3 . 25066 1 69 . 1 1 11 11 LYS HE2 H 1 2.932 0.020 . 1 . . . A 396 LYS HE2 . 25066 1 70 . 1 1 11 11 LYS HE3 H 1 2.932 0.020 . 1 . . . A 396 LYS HE3 . 25066 1 71 . 1 1 11 11 LYS N N 15 119.216 0.3 . 1 . . . A 396 LYS N . 25066 1 72 . 1 1 12 12 GLN H H 1 7.589 0.020 . 1 . . . A 397 GLN H . 25066 1 73 . 1 1 12 12 GLN HA H 1 3.973 0.020 . 1 . . . A 397 GLN HA . 25066 1 74 . 1 1 12 12 GLN HB2 H 1 2.176 0.020 . 2 . . . A 397 GLN HB2 . 25066 1 75 . 1 1 12 12 GLN HB3 H 1 2.087 0.020 . 2 . . . A 397 GLN HB3 . 25066 1 76 . 1 1 12 12 GLN HG2 H 1 2.469 0.020 . 2 . . . A 397 GLN HG2 . 25066 1 77 . 1 1 12 12 GLN HG3 H 1 2.279 0.020 . 2 . . . A 397 GLN HG3 . 25066 1 78 . 1 1 12 12 GLN HE21 H 1 7.298 0.020 . 1 . . . A 397 GLN HE21 . 25066 1 79 . 1 1 12 12 GLN HE22 H 1 6.679 0.020 . 1 . . . A 397 GLN HE22 . 25066 1 80 . 1 1 12 12 GLN N N 15 117.046 0.3 . 1 . . . A 397 GLN N . 25066 1 81 . 1 1 12 12 GLN NE2 N 15 110.124 0.3 . 1 . . . A 397 GLN NE2 . 25066 1 82 . 1 1 13 13 LEU H H 1 7.219 0.020 . 1 . . . A 398 LEU H . 25066 1 83 . 1 1 13 13 LEU HA H 1 4.197 0.020 . 1 . . . A 398 LEU HA . 25066 1 84 . 1 1 13 13 LEU HB2 H 1 1.839 0.020 . 2 . . . A 398 LEU HB2 . 25066 1 85 . 1 1 13 13 LEU HB3 H 1 1.725 0.020 . 2 . . . A 398 LEU HB3 . 25066 1 86 . 1 1 13 13 LEU HG H 1 1.054 0.020 . 1 . . . A 398 LEU HG . 25066 1 87 . 1 1 13 13 LEU HD11 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 88 . 1 1 13 13 LEU HD12 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 89 . 1 1 13 13 LEU HD13 H 1 0.627 0.020 . 1 . . . A 398 LEU HD1 . 25066 1 90 . 1 1 13 13 LEU HD21 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 91 . 1 1 13 13 LEU HD22 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 92 . 1 1 13 13 LEU HD23 H 1 0.740 0.020 . 1 . . . A 398 LEU HD2 . 25066 1 93 . 1 1 13 13 LEU N N 15 117.234 0.3 . 1 . . . A 398 LEU N . 25066 1 94 . 1 1 14 14 MET H H 1 8.777 0.020 . 1 . . . A 399 MET H . 25066 1 95 . 1 1 14 14 MET HA H 1 4.468 0.020 . 1 . . . A 399 MET HA . 25066 1 96 . 1 1 14 14 MET HB2 H 1 2.311 0.020 . 2 . . . A 399 MET HB2 . 25066 1 97 . 1 1 14 14 MET HB3 H 1 2.109 0.020 . 2 . . . A 399 MET HB3 . 25066 1 98 . 1 1 14 14 MET HG2 H 1 2.603 0.020 . 2 . . . A 399 MET HG2 . 25066 1 99 . 1 1 14 14 MET HG3 H 1 2.423 0.020 . 2 . . . A 399 MET HG3 . 25066 1 100 . 1 1 14 14 MET HE1 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 101 . 1 1 14 14 MET HE2 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 102 . 1 1 14 14 MET HE3 H 1 0.777 0.020 . 1 . . . A 399 MET HE . 25066 1 103 . 1 1 14 14 MET N N 15 120.717 0.3 . 1 . . . A 399 MET N . 25066 1 104 . 1 1 15 15 ASP H H 1 8.542 0.020 . 1 . . . A 400 ASP H . 25066 1 105 . 1 1 15 15 ASP HA H 1 4.398 0.020 . 1 . . . A 400 ASP HA . 25066 1 106 . 1 1 15 15 ASP HB2 H 1 2.759 0.020 . 2 . . . A 400 ASP HB2 . 25066 1 107 . 1 1 15 15 ASP HB3 H 1 2.625 0.020 . 2 . . . A 400 ASP HB3 . 25066 1 108 . 1 1 15 15 ASP N N 15 119.445 0.3 . 1 . . . A 400 ASP N . 25066 1 109 . 1 1 16 16 LEU H H 1 7.398 0.020 . 1 . . . A 401 LEU H . 25066 1 110 . 1 1 16 16 LEU HA H 1 4.265 0.020 . 1 . . . A 401 LEU HA . 25066 1 111 . 1 1 16 16 LEU HB2 H 1 2.334 0.020 . 2 . . . A 401 LEU HB2 . 25066 1 112 . 1 1 16 16 LEU HB3 H 1 2.063 0.020 . 2 . . . A 401 LEU HB3 . 25066 1 113 . 1 1 16 16 LEU HG H 1 1.750 0.020 . 1 . . . A 401 LEU HG . 25066 1 114 . 1 1 16 16 LEU HD11 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 115 . 1 1 16 16 LEU HD12 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 116 . 1 1 16 16 LEU HD13 H 1 0.941 0.020 . 1 . . . A 401 LEU HD1 . 25066 1 117 . 1 1 16 16 LEU HD21 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 118 . 1 1 16 16 LEU HD22 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 119 . 1 1 16 16 LEU HD23 H 1 1.075 0.020 . 1 . . . A 401 LEU HD2 . 25066 1 120 . 1 1 16 16 LEU N N 15 118.590 0.3 . 1 . . . A 401 LEU N . 25066 1 121 . 1 1 17 17 GLY H H 1 8.261 0.020 . 1 . . . A 402 GLY H . 25066 1 122 . 1 1 17 17 GLY HA2 H 1 3.870 0.020 . 2 . . . A 402 GLY HA2 . 25066 1 123 . 1 1 17 17 GLY HA3 H 1 3.479 0.020 . 2 . . . A 402 GLY HA3 . 25066 1 124 . 1 1 17 17 GLY N N 15 105.555 0.3 . 1 . . . A 402 GLY N . 25066 1 125 . 1 1 18 18 PHE H H 1 7.298 0.020 . 1 . . . A 403 PHE H . 25066 1 126 . 1 1 18 18 PHE HA H 1 4.894 0.020 . 1 . . . A 403 PHE HA . 25066 1 127 . 1 1 18 18 PHE HB2 H 1 2.802 0.020 . 2 . . . A 403 PHE HB2 . 25066 1 128 . 1 1 18 18 PHE HB3 H 1 2.198 0.020 . 2 . . . A 403 PHE HB3 . 25066 1 129 . 1 1 18 18 PHE HD1 H 1 7.033 0.020 . 1 . . . A 403 PHE HD1 . 25066 1 130 . 1 1 18 18 PHE HD2 H 1 7.033 0.020 . 1 . . . A 403 PHE HD2 . 25066 1 131 . 1 1 18 18 PHE HE1 H 1 6.715 0.020 . 1 . . . A 403 PHE HE1 . 25066 1 132 . 1 1 18 18 PHE HE2 H 1 6.715 0.020 . 1 . . . A 403 PHE HE2 . 25066 1 133 . 1 1 18 18 PHE HZ H 1 6.151 0.020 . 1 . . . A 403 PHE HZ . 25066 1 134 . 1 1 18 18 PHE N N 15 117.881 0.3 . 1 . . . A 403 PHE N . 25066 1 135 . 1 1 19 19 PRO HA H 1 4.557 0.020 . 1 . . . A 404 PRO HA . 25066 1 136 . 1 1 19 19 PRO HB2 H 1 2.332 0.020 . 2 . . . A 404 PRO HB2 . 25066 1 137 . 1 1 19 19 PRO HB3 H 1 2.144 0.020 . 2 . . . A 404 PRO HB3 . 25066 1 138 . 1 1 19 19 PRO HG2 H 1 2.042 0.020 . 1 . . . A 404 PRO HG2 . 25066 1 139 . 1 1 19 19 PRO HG3 H 1 2.042 0.020 . 1 . . . A 404 PRO HG3 . 25066 1 140 . 1 1 19 19 PRO HD2 H 1 3.735 0.020 . 2 . . . A 404 PRO HD2 . 25066 1 141 . 1 1 19 19 PRO HD3 H 1 3.896 0.020 . 2 . . . A 404 PRO HD3 . 25066 1 142 . 1 1 20 20 ARG H H 1 8.874 0.020 . 1 . . . A 405 ARG H . 25066 1 143 . 1 1 20 20 ARG HA H 1 3.565 0.020 . 1 . . . A 405 ARG HA . 25066 1 144 . 1 1 20 20 ARG HB2 H 1 1.635 0.020 . 2 . . . A 405 ARG HB2 . 25066 1 145 . 1 1 20 20 ARG HB3 H 1 1.929 0.020 . 2 . . . A 405 ARG HB3 . 25066 1 146 . 1 1 20 20 ARG HG2 H 1 1.377 0.020 . 2 . . . A 405 ARG HG2 . 25066 1 147 . 1 1 20 20 ARG HG3 H 1 1.447 0.020 . 2 . . . A 405 ARG HG3 . 25066 1 148 . 1 1 20 20 ARG HD2 H 1 3.131 0.020 . 2 . . . A 405 ARG HD2 . 25066 1 149 . 1 1 20 20 ARG HD3 H 1 3.047 0.020 . 2 . . . A 405 ARG HD3 . 25066 1 150 . 1 1 20 20 ARG HE H 1 7.253 0.020 . 1 . . . A 405 ARG HE . 25066 1 151 . 1 1 20 20 ARG N N 15 121.656 0.3 . 1 . . . A 405 ARG N . 25066 1 152 . 1 1 21 21 ASP H H 1 8.723 0.020 . 1 . . . A 406 ASP H . 25066 1 153 . 1 1 21 21 ASP HA H 1 4.176 0.020 . 1 . . . A 406 ASP HA . 25066 1 154 . 1 1 21 21 ASP HB2 H 1 2.536 0.020 . 1 . . . A 406 ASP HB2 . 25066 1 155 . 1 1 21 21 ASP HB3 H 1 2.536 0.020 . 1 . . . A 406 ASP HB3 . 25066 1 156 . 1 1 21 21 ASP N N 15 114.415 0.3 . 1 . . . A 406 ASP N . 25066 1 157 . 1 1 22 22 ALA H H 1 6.960 0.020 . 1 . . . A 407 ALA H . 25066 1 158 . 1 1 22 22 ALA HA H 1 3.995 0.020 . 1 . . . A 407 ALA HA . 25066 1 159 . 1 1 22 22 ALA HB1 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 160 . 1 1 22 22 ALA HB2 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 161 . 1 1 22 22 ALA HB3 H 1 1.389 0.020 . 1 . . . A 407 ALA HB . 25066 1 162 . 1 1 22 22 ALA N N 15 121.426 0.3 . 1 . . . A 407 ALA N . 25066 1 163 . 1 1 23 23 VAL H H 1 7.756 0.020 . 1 . . . A 408 VAL H . 25066 1 164 . 1 1 23 23 VAL HA H 1 3.277 0.020 . 1 . . . A 408 VAL HA . 25066 1 165 . 1 1 23 23 VAL HB H 1 2.151 0.020 . 1 . . . A 408 VAL HB . 25066 1 166 . 1 1 23 23 VAL HG11 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 167 . 1 1 23 23 VAL HG12 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 168 . 1 1 23 23 VAL HG13 H 1 0.783 0.020 . 1 . . . A 408 VAL HG1 . 25066 1 169 . 1 1 23 23 VAL HG21 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 170 . 1 1 23 23 VAL HG22 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 171 . 1 1 23 23 VAL HG23 H 1 0.898 0.020 . 1 . . . A 408 VAL HG2 . 25066 1 172 . 1 1 23 23 VAL N N 15 119.445 0.3 . 1 . . . A 408 VAL N . 25066 1 173 . 1 1 24 24 VAL H H 1 8.520 0.020 . 1 . . . A 409 VAL H . 25066 1 174 . 1 1 24 24 VAL HA H 1 3.300 0.020 . 1 . . . A 409 VAL HA . 25066 1 175 . 1 1 24 24 VAL HB H 1 2.038 0.020 . 1 . . . A 409 VAL HB . 25066 1 176 . 1 1 24 24 VAL HG11 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 177 . 1 1 24 24 VAL HG12 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 178 . 1 1 24 24 VAL HG13 H 1 1.010 0.020 . 1 . . . A 409 VAL HG1 . 25066 1 179 . 1 1 24 24 VAL HG21 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 180 . 1 1 24 24 VAL HG22 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 181 . 1 1 24 24 VAL HG23 H 1 1.010 0.020 . 1 . . . A 409 VAL HG2 . 25066 1 182 . 1 1 24 24 VAL N N 15 118.736 0.3 . 1 . . . A 409 VAL N . 25066 1 183 . 1 1 25 25 LYS H H 1 7.488 0.020 . 1 . . . A 410 LYS H . 25066 1 184 . 1 1 25 25 LYS HA H 1 3.815 0.020 . 1 . . . A 410 LYS HA . 25066 1 185 . 1 1 25 25 LYS HB2 H 1 1.766 0.020 . 1 . . . A 410 LYS HB2 . 25066 1 186 . 1 1 25 25 LYS HB3 H 1 1.766 0.020 . 1 . . . A 410 LYS HB3 . 25066 1 187 . 1 1 25 25 LYS HG2 H 1 1.461 0.020 . 2 . . . A 410 LYS HG2 . 25066 1 188 . 1 1 25 25 LYS HG3 H 1 1.186 0.020 . 2 . . . A 410 LYS HG3 . 25066 1 189 . 1 1 25 25 LYS HD2 H 1 1.561 0.020 . 1 . . . A 410 LYS HD2 . 25066 1 190 . 1 1 25 25 LYS HE2 H 1 2.852 0.020 . 1 . . . A 410 LYS HE2 . 25066 1 191 . 1 1 25 25 LYS N N 15 118.632 0.3 . 1 . . . A 410 LYS N . 25066 1 192 . 1 1 26 26 ALA H H 1 7.702 0.020 . 1 . . . A 411 ALA H . 25066 1 193 . 1 1 26 26 ALA HA H 1 3.928 0.020 . 1 . . . A 411 ALA HA . 25066 1 194 . 1 1 26 26 ALA HB1 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 195 . 1 1 26 26 ALA HB2 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 196 . 1 1 26 26 ALA HB3 H 1 1.189 0.020 . 1 . . . A 411 ALA HB . 25066 1 197 . 1 1 26 26 ALA N N 15 121.697 0.3 . 1 . . . A 411 ALA N . 25066 1 198 . 1 1 27 27 LEU H H 1 8.094 0.020 . 1 . . . A 412 LEU H . 25066 1 199 . 1 1 27 27 LEU HA H 1 3.523 0.020 . 1 . . . A 412 LEU HA . 25066 1 200 . 1 1 27 27 LEU HB2 H 1 1.009 0.020 . 1 . . . A 412 LEU HB2 . 25066 1 201 . 1 1 27 27 LEU HB3 H 1 1.009 0.020 . 1 . . . A 412 LEU HB3 . 25066 1 202 . 1 1 27 27 LEU HG H 1 0.155 0.020 . 1 . . . A 412 LEU HG . 25066 1 203 . 1 1 27 27 LEU HD11 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 204 . 1 1 27 27 LEU HD12 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 205 . 1 1 27 27 LEU HD13 H 1 0.020 0.020 . 1 . . . A 412 LEU HD1 . 25066 1 206 . 1 1 27 27 LEU HD21 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 207 . 1 1 27 27 LEU HD22 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 208 . 1 1 27 27 LEU HD23 H 1 -0.497 0.020 . 1 . . . A 412 LEU HD2 . 25066 1 209 . 1 1 27 27 LEU N N 15 117.308 0.3 . 1 . . . A 412 LEU N . 25066 1 210 . 1 1 28 28 LYS H H 1 8.206 0.020 . 1 . . . A 413 LYS H . 25066 1 211 . 1 1 28 28 LYS HA H 1 4.129 0.020 . 1 . . . A 413 LYS HA . 25066 1 212 . 1 1 28 28 LYS HB2 H 1 1.950 0.020 . 1 . . . A 413 LYS HB2 . 25066 1 213 . 1 1 28 28 LYS HB3 H 1 1.950 0.020 . 1 . . . A 413 LYS HB3 . 25066 1 214 . 1 1 28 28 LYS HG2 H 1 1.492 0.020 . 1 . . . A 413 LYS HG2 . 25066 1 215 . 1 1 28 28 LYS HG3 H 1 1.492 0.020 . 1 . . . A 413 LYS HG3 . 25066 1 216 . 1 1 28 28 LYS HD2 H 1 1.750 0.020 . 1 . . . A 413 LYS HD2 . 25066 1 217 . 1 1 28 28 LYS HD3 H 1 1.750 0.020 . 1 . . . A 413 LYS HD3 . 25066 1 218 . 1 1 28 28 LYS N N 15 119.362 0.3 . 1 . . . A 413 LYS N . 25066 1 219 . 1 1 29 29 GLN H H 1 7.701 0.020 . 1 . . . A 414 GLN H . 25066 1 220 . 1 1 29 29 GLN HA H 1 4.018 0.020 . 1 . . . A 414 GLN HA . 25066 1 221 . 1 1 29 29 GLN HB2 H 1 2.153 0.020 . 2 . . . A 414 GLN HB2 . 25066 1 222 . 1 1 29 29 GLN HB3 H 1 1.997 0.020 . 2 . . . A 414 GLN HB3 . 25066 1 223 . 1 1 29 29 GLN HG2 H 1 2.376 0.020 . 2 . . . A 414 GLN HG2 . 25066 1 224 . 1 1 29 29 GLN HG3 H 1 2.265 0.020 . 2 . . . A 414 GLN HG3 . 25066 1 225 . 1 1 29 29 GLN HE21 H 1 7.253 0.020 . 1 . . . A 414 GLN HE21 . 25066 1 226 . 1 1 29 29 GLN HE22 H 1 6.771 0.020 . 1 . . . A 414 GLN HE22 . 25066 1 227 . 1 1 29 29 GLN N N 15 118.652 0.3 . 1 . . . A 414 GLN N . 25066 1 228 . 1 1 29 29 GLN NE2 N 15 111.333 0.3 . 1 . . . A 414 GLN NE2 . 25066 1 229 . 1 1 30 30 THR H H 1 7.668 0.020 . 1 . . . A 415 THR H . 25066 1 230 . 1 1 30 30 THR HA H 1 4.467 0.020 . 1 . . . A 415 THR HA . 25066 1 231 . 1 1 30 30 THR HB H 1 3.927 0.020 . 1 . . . A 415 THR HB . 25066 1 232 . 1 1 30 30 THR HG21 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 233 . 1 1 30 30 THR HG22 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 234 . 1 1 30 30 THR HG23 H 1 0.829 0.020 . 1 . . . A 415 THR HG2 . 25066 1 235 . 1 1 30 30 THR N N 15 106.842 0.3 . 1 . . . A 415 THR N . 25066 1 236 . 1 1 31 31 ASN H H 1 7.824 0.020 . 1 . . . A 416 ASN H . 25066 1 237 . 1 1 31 31 ASN HA H 1 4.445 0.020 . 1 . . . A 416 ASN HA . 25066 1 238 . 1 1 31 31 ASN HB2 H 1 3.118 0.020 . 2 . . . A 416 ASN HB2 . 25066 1 239 . 1 1 31 31 ASN HB3 H 1 2.693 0.020 . 2 . . . A 416 ASN HB3 . 25066 1 240 . 1 1 31 31 ASN HD21 H 1 7.544 0.020 . 1 . . . A 416 ASN HD21 . 25066 1 241 . 1 1 31 31 ASN HD22 H 1 6.805 0.020 . 1 . . . A 416 ASN HD22 . 25066 1 242 . 1 1 31 31 ASN N N 15 119.987 0.3 . 1 . . . A 416 ASN N . 25066 1 243 . 1 1 31 31 ASN ND2 N 15 112.206 0.3 . 1 . . . A 416 ASN ND2 . 25066 1 244 . 1 1 32 32 GLY H H 1 9.195 0.020 . 1 . . . A 417 GLY H . 25066 1 245 . 1 1 32 32 GLY HA2 H 1 4.153 0.020 . 2 . . . A 417 GLY HA2 . 25066 1 246 . 1 1 32 32 GLY HA3 H 1 2.980 0.020 . 2 . . . A 417 GLY HA3 . 25066 1 247 . 1 1 32 32 GLY N N 15 103.111 0.3 . 1 . . . A 417 GLY N . 25066 1 248 . 1 1 33 33 ASN H H 1 7.217 0.020 . 1 . . . A 418 ASN H . 25066 1 249 . 1 1 33 33 ASN HA H 1 4.506 0.020 . 1 . . . A 418 ASN HA . 25066 1 250 . 1 1 33 33 ASN HB2 H 1 2.805 0.020 . 2 . . . A 418 ASN HB2 . 25066 1 251 . 1 1 33 33 ASN HB3 H 1 2.635 0.020 . 2 . . . A 418 ASN HB3 . 25066 1 252 . 1 1 33 33 ASN HD21 H 1 7.423 0.020 . 1 . . . A 418 ASN HD21 . 25066 1 253 . 1 1 33 33 ASN HD22 H 1 6.585 0.020 . 1 . . . A 418 ASN HD22 . 25066 1 254 . 1 1 33 33 ASN N N 15 118.444 0.3 . 1 . . . A 418 ASN N . 25066 1 255 . 1 1 33 33 ASN ND2 N 15 113.603 0.3 . 1 . . . A 418 ASN ND2 . 25066 1 256 . 1 1 34 34 ALA H H 1 8.945 0.020 . 1 . . . A 419 ALA H . 25066 1 257 . 1 1 34 34 ALA HA H 1 3.680 0.020 . 1 . . . A 419 ALA HA . 25066 1 258 . 1 1 34 34 ALA HB1 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 259 . 1 1 34 34 ALA HB2 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 260 . 1 1 34 34 ALA HB3 H 1 1.278 0.020 . 1 . . . A 419 ALA HB . 25066 1 261 . 1 1 34 34 ALA N N 15 131.993 0.3 . 1 . . . A 419 ALA N . 25066 1 262 . 1 1 35 35 GLU H H 1 8.083 0.020 . 1 . . . A 420 GLU H . 25066 1 263 . 1 1 35 35 GLU HA H 1 3.928 0.020 . 1 . . . A 420 GLU HA . 25066 1 264 . 1 1 35 35 GLU HB2 H 1 1.996 0.020 . 2 . . . A 420 GLU HB2 . 25066 1 265 . 1 1 35 35 GLU HB3 H 1 1.930 0.020 . 2 . . . A 420 GLU HB3 . 25066 1 266 . 1 1 35 35 GLU HG2 H 1 2.154 0.020 . 2 . . . A 420 GLU HG2 . 25066 1 267 . 1 1 35 35 GLU HG3 H 1 2.089 0.020 . 2 . . . A 420 GLU HG3 . 25066 1 268 . 1 1 35 35 GLU N N 15 120.237 0.3 . 1 . . . A 420 GLU N . 25066 1 269 . 1 1 36 36 PHE H H 1 8.091 0.020 . 1 . . . A 421 PHE H . 25066 1 270 . 1 1 36 36 PHE HA H 1 4.538 0.020 . 1 . . . A 421 PHE HA . 25066 1 271 . 1 1 36 36 PHE HB2 H 1 3.146 0.020 . 2 . . . A 421 PHE HB2 . 25066 1 272 . 1 1 36 36 PHE HB3 H 1 2.875 0.020 . 2 . . . A 421 PHE HB3 . 25066 1 273 . 1 1 36 36 PHE HD1 H 1 7.120 0.020 . 1 . . . A 421 PHE HD1 . 25066 1 274 . 1 1 36 36 PHE HD2 H 1 7.120 0.020 . 1 . . . A 421 PHE HD2 . 25066 1 275 . 1 1 36 36 PHE HE1 H 1 7.257 0.020 . 1 . . . A 421 PHE HE1 . 25066 1 276 . 1 1 36 36 PHE HE2 H 1 7.257 0.020 . 1 . . . A 421 PHE HE2 . 25066 1 277 . 1 1 36 36 PHE N N 15 118.840 0.3 . 1 . . . A 421 PHE N . 25066 1 278 . 1 1 37 37 ALA H H 1 8.317 0.020 . 1 . . . A 422 ALA H . 25066 1 279 . 1 1 37 37 ALA HA H 1 3.659 0.020 . 1 . . . A 422 ALA HA . 25066 1 280 . 1 1 37 37 ALA HB1 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 281 . 1 1 37 37 ALA HB2 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 282 . 1 1 37 37 ALA HB3 H 1 1.053 0.020 . 1 . . . A 422 ALA HB . 25066 1 283 . 1 1 37 37 ALA N N 15 123.283 0.3 . 1 . . . A 422 ALA N . 25066 1 284 . 1 1 38 38 ALA H H 1 7.925 0.020 . 1 . . . A 423 ALA H . 25066 1 285 . 1 1 38 38 ALA HA H 1 3.568 0.020 . 1 . . . A 423 ALA HA . 25066 1 286 . 1 1 38 38 ALA HB1 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 287 . 1 1 38 38 ALA HB2 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 288 . 1 1 38 38 ALA HB3 H 1 1.345 0.020 . 1 . . . A 423 ALA HB . 25066 1 289 . 1 1 38 38 ALA N N 15 118.986 0.3 . 1 . . . A 423 ALA N . 25066 1 290 . 1 1 39 39 SER H H 1 7.174 0.020 . 1 . . . A 424 SER H . 25066 1 291 . 1 1 39 39 SER HA H 1 4.188 0.020 . 1 . . . A 424 SER HA . 25066 1 292 . 1 1 39 39 SER HB2 H 1 3.883 0.020 . 1 . . . A 424 SER HB2 . 25066 1 293 . 1 1 39 39 SER HB3 H 1 3.883 0.020 . 1 . . . A 424 SER HB3 . 25066 1 294 . 1 1 39 39 SER N N 15 110.058 0.3 . 1 . . . A 424 SER N . 25066 1 295 . 1 1 40 40 LEU H H 1 7.489 0.020 . 1 . . . A 425 LEU H . 25066 1 296 . 1 1 40 40 LEU HA H 1 3.928 0.020 . 1 . . . A 425 LEU HA . 25066 1 297 . 1 1 40 40 LEU HB2 H 1 1.594 0.020 . 2 . . . A 425 LEU HB2 . 25066 1 298 . 1 1 40 40 LEU HB3 H 1 1.458 0.020 . 2 . . . A 425 LEU HB3 . 25066 1 299 . 1 1 40 40 LEU HD11 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 300 . 1 1 40 40 LEU HD12 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 301 . 1 1 40 40 LEU HD13 H 1 0.647 0.020 . 1 . . . A 425 LEU HD1 . 25066 1 302 . 1 1 40 40 LEU HD21 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 303 . 1 1 40 40 LEU HD22 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 304 . 1 1 40 40 LEU HD23 H 1 0.647 0.020 . 1 . . . A 425 LEU HD2 . 25066 1 305 . 1 1 40 40 LEU N N 15 120.821 0.3 . 1 . . . A 425 LEU N . 25066 1 306 . 1 1 41 41 LEU H H 1 7.836 0.020 . 1 . . . A 426 LEU H . 25066 1 307 . 1 1 41 41 LEU HA H 1 3.389 0.020 . 1 . . . A 426 LEU HA . 25066 1 308 . 1 1 41 41 LEU HB2 H 1 1.121 0.020 . 1 . . . A 426 LEU HB2 . 25066 1 309 . 1 1 41 41 LEU HB3 H 1 1.121 0.020 . 1 . . . A 426 LEU HB3 . 25066 1 310 . 1 1 41 41 LEU HG H 1 0.895 0.020 . 1 . . . A 426 LEU HG . 25066 1 311 . 1 1 41 41 LEU HD11 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 312 . 1 1 41 41 LEU HD12 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 313 . 1 1 41 41 LEU HD13 H 1 0.132 0.020 . 1 . . . A 426 LEU HD1 . 25066 1 314 . 1 1 41 41 LEU HD21 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 315 . 1 1 41 41 LEU HD22 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 316 . 1 1 41 41 LEU HD23 H 1 -0.766 0.020 . 1 . . . A 426 LEU HD2 . 25066 1 317 . 1 1 41 41 LEU N N 15 121.218 0.3 . 1 . . . A 426 LEU N . 25066 1 318 . 1 1 42 42 PHE H H 1 7.690 0.020 . 1 . . . A 427 PHE H . 25066 1 319 . 1 1 42 42 PHE HA H 1 4.506 0.020 . 1 . . . A 427 PHE HA . 25066 1 320 . 1 1 42 42 PHE HB2 H 1 3.321 0.020 . 2 . . . A 427 PHE HB2 . 25066 1 321 . 1 1 42 42 PHE HB3 H 1 2.892 0.020 . 2 . . . A 427 PHE HB3 . 25066 1 322 . 1 1 42 42 PHE HD1 H 1 7.419 0.020 . 1 . . . A 427 PHE HD1 . 25066 1 323 . 1 1 42 42 PHE HD2 H 1 7.419 0.020 . 1 . . . A 427 PHE HD2 . 25066 1 324 . 1 1 42 42 PHE HE1 H 1 7.391 0.020 . 1 . . . A 427 PHE HE1 . 25066 1 325 . 1 1 42 42 PHE HE2 H 1 7.391 0.020 . 1 . . . A 427 PHE HE2 . 25066 1 326 . 1 1 42 42 PHE N N 15 115.079 0.3 . 1 . . . A 427 PHE N . 25066 1 327 . 1 1 43 43 GLN H H 1 7.544 0.020 . 1 . . . A 428 GLN H . 25066 1 328 . 1 1 43 43 GLN HA H 1 4.308 0.020 . 1 . . . A 428 GLN HA . 25066 1 329 . 1 1 43 43 GLN HB2 H 1 2.154 0.020 . 2 . . . A 428 GLN HB2 . 25066 1 330 . 1 1 43 43 GLN HB3 H 1 2.041 0.020 . 2 . . . A 428 GLN HB3 . 25066 1 331 . 1 1 43 43 GLN HG2 H 1 2.440 0.020 . 2 . . . A 428 GLN HG2 . 25066 1 332 . 1 1 43 43 GLN HG3 H 1 2.388 0.020 . 2 . . . A 428 GLN HG3 . 25066 1 333 . 1 1 43 43 GLN HE21 H 1 7.347 0.020 . 1 . . . A 428 GLN HE21 . 25066 1 334 . 1 1 43 43 GLN HE22 H 1 6.703 0.020 . 1 . . . A 428 GLN HE22 . 25066 1 335 . 1 1 43 43 GLN N N 15 118.402 0.3 . 1 . . . A 428 GLN N . 25066 1 336 . 1 1 43 43 GLN NE2 N 15 111.578 0.3 . 1 . . . A 428 GLN NE2 . 25066 1 337 . 1 1 44 44 SER H H 1 7.625 0.020 . 1 . . . A 429 SER H . 25066 1 338 . 1 1 44 44 SER HA H 1 4.176 0.020 . 1 . . . A 429 SER HA . 25066 1 339 . 1 1 44 44 SER HB2 H 1 3.816 0.020 . 1 . . . A 429 SER HB2 . 25066 1 340 . 1 1 44 44 SER HB3 H 1 3.816 0.020 . 1 . . . A 429 SER HB3 . 25066 1 341 . 1 1 44 44 SER N N 15 121.572 0.3 . 1 . . . A 429 SER N . 25066 1 stop_ save_