data_5968 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5968 _Entry.Title ; NMR structure of the human dematin headpiece domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-10-13 _Entry.Accession_date 2003-10-13 _Entry.Last_release_date 2004-02-12 _Entry.Original_release_date 2004-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 B. Frank . S. . 5968 2 D. Vardar . . . 5968 3 A. Chishti . H. . 5968 4 C. McKnight . J. . 5968 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5968 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 487 5968 '13C chemical shifts' 291 5968 '15N chemical shifts' 73 5968 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 . . 2004-02-12 2003-10-13 original author . 5968 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5968 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14660664 _Citation.Full_citation . _Citation.Title ; The NMR Structure Dematin Headpiece Reveals a Dynamic Loop that is Conformationally Altered Upon Phosphorylation at a Distal Site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 B. Frank . S. . 5968 1 2 D. Vardar . . . 5968 1 3 A. Chishti . H. . 5968 1 4 C. McKnight . J. . 5968 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'DEMATIN HEADPIECE' 5968 1 'VILLIN HEADPIECE' 5968 1 'ACTIN BINDING DOMAIN' 5968 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dematin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dematin _Assembly.Entry_ID 5968 _Assembly.ID 1 _Assembly.Name dematin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5968 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 dematin 1 $dematin . . . . . . . . . 5968 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1QZP . . . . . . 5968 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID dematin system 5968 1 dematin abbreviation 5968 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dematin _Entity.Sf_category entity _Entity.Sf_framecode dematin _Entity.Entry_ID 5968 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dematin _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 ; PGLQIYPYEMLVVTNKGRTK LPPGVDRMRLERHLSAEDFS RVFAMSPEEFGKLALWKRNE LKKKASLF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6718 . DHPs74e . . . . . 100.00 68 98.53 98.53 1.88e-40 . . . . 5968 1 2 no PDB 1QZP . "Nmr Structure Of The Human Dematin Headpiece Domain" . . . . . 100.00 68 100.00 100.00 3.12e-41 . . . . 5968 1 3 no PDB 1ZV6 . "Nmr Structure Of The Human Dematin Headpiece S74e Mutant" . . . . . 98.53 68 98.51 98.51 1.39e-39 . . . . 5968 1 4 no DBJ BAD92955 . "Dematin variant [Homo sapiens]" . . . . . 95.59 518 98.46 100.00 2.39e-35 . . . . 5968 1 5 no DBJ BAE28799 . "unnamed protein product [Mus musculus]" . . . . . 95.59 380 98.46 100.00 1.02e-35 . . . . 5968 1 6 no DBJ BAE34638 . "unnamed protein product [Mus musculus]" . . . . . 95.59 380 98.46 100.00 9.60e-36 . . . . 5968 1 7 no DBJ BAE37092 . "unnamed protein product [Mus musculus]" . . . . . 100.00 358 100.00 100.00 3.99e-39 . . . . 5968 1 8 no DBJ BAE38123 . "unnamed protein product [Mus musculus]" . . . . . 100.00 383 100.00 100.00 3.90e-39 . . . . 5968 1 9 no EMBL CAH92510 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 358 100.00 100.00 5.13e-39 . . . . 5968 1 10 no EMBL CAH93265 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 383 100.00 100.00 4.60e-39 . . . . 5968 1 11 no EMBL CAH93400 . "hypothetical protein [Pongo abelii]" . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 12 no GB AAA58438 . "dematin [Homo sapiens]" . . . . . 100.00 383 97.06 98.53 2.65e-37 . . . . 5968 1 13 no GB AAC50223 . "dematin 52 kDa subunit [Homo sapiens]" . . . . . 95.59 405 98.46 100.00 1.12e-35 . . . . 5968 1 14 no GB AAD34233 . "dematin 48 kDa subunit [Mus musculus]" . . . . . 100.00 383 100.00 100.00 3.90e-39 . . . . 5968 1 15 no GB AAD38412 . "dematin 52 kDa subunit [Mus musculus]" . . . . . 95.59 405 98.46 100.00 8.42e-36 . . . . 5968 1 16 no GB AAH06318 . "EPB49 protein [Homo sapiens]" . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 17 no REF NP_001029603 . "dematin [Bos taurus]" . . . . . 100.00 358 97.06 100.00 2.74e-38 . . . . 5968 1 18 no REF NP_001107607 . "dematin isoform 1 [Homo sapiens]" . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 19 no REF NP_001107608 . "dematin isoform 1 [Homo sapiens]" . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 20 no REF NP_001107609 . "dematin isoform 2 [Homo sapiens]" . . . . . 100.00 383 100.00 100.00 4.80e-39 . . . . 5968 1 21 no REF NP_001107610 . "dematin isoform 2 [Homo sapiens]" . . . . . 100.00 383 100.00 100.00 4.80e-39 . . . . 5968 1 22 no SP Q08495 . "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Homo s" . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 23 no SP Q5R4B6 . "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Pongo " . . . . . 95.59 405 98.46 100.00 1.04e-35 . . . . 5968 1 24 no SP Q9WV69 . "RecName: Full=Dematin; AltName: Full=Dematin actin-binding protein; AltName: Full=Erythrocyte membrane protein band 4.9 [Mus mu" . . . . . 95.59 405 98.46 100.00 8.42e-36 . . . . 5968 1 25 no TPG DAA26732 . "TPA: dematin [Bos taurus]" . . . . . 100.00 358 97.06 100.00 2.74e-38 . . . . 5968 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID dematin common 5968 1 dematin abbreviation 5968 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 9 PRO . 5968 1 2 10 GLY . 5968 1 3 11 LEU . 5968 1 4 12 GLN . 5968 1 5 13 ILE . 5968 1 6 14 TYR . 5968 1 7 15 PRO . 5968 1 8 16 TYR . 5968 1 9 17 GLU . 5968 1 10 18 MET . 5968 1 11 19 LEU . 5968 1 12 20 VAL . 5968 1 13 21 VAL . 5968 1 14 22 THR . 5968 1 15 23 ASN . 5968 1 16 24 LYS . 5968 1 17 25 GLY . 5968 1 18 26 ARG . 5968 1 19 27 THR . 5968 1 20 28 LYS . 5968 1 21 29 LEU . 5968 1 22 30 PRO . 5968 1 23 31 PRO . 5968 1 24 32 GLY . 5968 1 25 33 VAL . 5968 1 26 34 ASP . 5968 1 27 35 ARG . 5968 1 28 36 MET . 5968 1 29 37 ARG . 5968 1 30 38 LEU . 5968 1 31 39 GLU . 5968 1 32 40 ARG . 5968 1 33 41 HIS . 5968 1 34 42 LEU . 5968 1 35 43 SER . 5968 1 36 44 ALA . 5968 1 37 45 GLU . 5968 1 38 46 ASP . 5968 1 39 47 PHE . 5968 1 40 48 SER . 5968 1 41 49 ARG . 5968 1 42 50 VAL . 5968 1 43 51 PHE . 5968 1 44 52 ALA . 5968 1 45 53 MET . 5968 1 46 54 SER . 5968 1 47 55 PRO . 5968 1 48 56 GLU . 5968 1 49 57 GLU . 5968 1 50 58 PHE . 5968 1 51 59 GLY . 5968 1 52 60 LYS . 5968 1 53 61 LEU . 5968 1 54 62 ALA . 5968 1 55 63 LEU . 5968 1 56 64 TRP . 5968 1 57 65 LYS . 5968 1 58 66 ARG . 5968 1 59 67 ASN . 5968 1 60 68 GLU . 5968 1 61 69 LEU . 5968 1 62 70 LYS . 5968 1 63 71 LYS . 5968 1 64 72 LYS . 5968 1 65 73 ALA . 5968 1 66 74 SER . 5968 1 67 75 LEU . 5968 1 68 76 PHE . 5968 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 . PRO 1 1 5968 1 . GLY 2 2 5968 1 . LEU 3 3 5968 1 . GLN 4 4 5968 1 . ILE 5 5 5968 1 . TYR 6 6 5968 1 . PRO 7 7 5968 1 . TYR 8 8 5968 1 . GLU 9 9 5968 1 . MET 10 10 5968 1 . LEU 11 11 5968 1 . VAL 12 12 5968 1 . VAL 13 13 5968 1 . THR 14 14 5968 1 . ASN 15 15 5968 1 . LYS 16 16 5968 1 . GLY 17 17 5968 1 . ARG 18 18 5968 1 . THR 19 19 5968 1 . LYS 20 20 5968 1 . LEU 21 21 5968 1 . PRO 22 22 5968 1 . PRO 23 23 5968 1 . GLY 24 24 5968 1 . VAL 25 25 5968 1 . ASP 26 26 5968 1 . ARG 27 27 5968 1 . MET 28 28 5968 1 . ARG 29 29 5968 1 . LEU 30 30 5968 1 . GLU 31 31 5968 1 . ARG 32 32 5968 1 . HIS 33 33 5968 1 . LEU 34 34 5968 1 . SER 35 35 5968 1 . ALA 36 36 5968 1 . GLU 37 37 5968 1 . ASP 38 38 5968 1 . PHE 39 39 5968 1 . SER 40 40 5968 1 . ARG 41 41 5968 1 . VAL 42 42 5968 1 . PHE 43 43 5968 1 . ALA 44 44 5968 1 . MET 45 45 5968 1 . SER 46 46 5968 1 . PRO 47 47 5968 1 . GLU 48 48 5968 1 . GLU 49 49 5968 1 . PHE 50 50 5968 1 . GLY 51 51 5968 1 . LYS 52 52 5968 1 . LEU 53 53 5968 1 . ALA 54 54 5968 1 . LEU 55 55 5968 1 . TRP 56 56 5968 1 . LYS 57 57 5968 1 . ARG 58 58 5968 1 . ASN 59 59 5968 1 . GLU 60 60 5968 1 . LEU 61 61 5968 1 . LYS 62 62 5968 1 . LYS 63 63 5968 1 . LYS 64 64 5968 1 . ALA 65 65 5968 1 . SER 66 66 5968 1 . LEU 67 67 5968 1 . PHE 68 68 5968 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 5968 _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 $dematin . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5968 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 5968 _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 $dematin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5968 _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 dematin '[U-13C; U-15N]' . . 1 $dematin . . 1 . . mM . . . . 5968 1 2 phosphat . . . . . . . 10 . . mM . . . . 5968 1 3 TMSP . . . . . . . 0.5 . . mM . . . . 5968 1 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 5968 1 5 D2O . . . . . . . 10 . . % . . . . 5968 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5968 _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 dematin [U-15N] . . 1 $dematin . . 4 . . mM . . . . 5968 2 2 phosphat . . . . . . . 10 . . mM . . . . 5968 2 3 TMSP . . . . . . . 0.5 . . mM . . . . 5968 2 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 5968 2 5 D2O . . . . . . . 10 . . % . . . . 5968 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5968 _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 dematin '[U-10% 13C; U-15N]' . . 1 $dematin . . 0.7 . . mM . . . . 5968 3 2 phosphat . . . . . . . 10 . . mM . . . . 5968 3 3 TMSP . . . . . . . 0.5 . . mM . . . . 5968 3 4 'sodium azide' . . . . . . . 0.01 . . % . . . . 5968 3 5 D2O . . . . . . . 10 . . % . . . . 5968 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5968 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . n/a 5968 1 temperature 293 . K 5968 1 'ionic strength' 10 . mM 5968 1 pressure 1 . atm 5968 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5968 _Software.ID 1 _Software.Name CNS _Software.Version 1.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5968 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5968 _Software.ID 2 _Software.Name NMRPipe _Software.Version sgi6x _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5968 2 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5968 _Software.ID 3 _Software.Name XWINNMR _Software.Version 3.1 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5968 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5968 _Software.ID 4 _Software.Name NMRView _Software.Version 4.1.2 _Software.Details Johnson loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5968 4 stop_ save_ save_MOLMOL _Software.Sf_category software _Software.Sf_framecode MOLMOL _Software.Entry_ID 5968 _Software.ID 5 _Software.Name MOLMOL _Software.Version 2k.2 _Software.Details Koradi loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5968 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5968 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5968 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 500 . . . 5968 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 5968 _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 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 3 HNCOCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 5 HNCACO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 6 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 7 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 8 HCCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 9 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 10 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5968 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 13C-separated NOESY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCOCA _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNCACO _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 15N-separated NOESY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 8 _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '2D NOESY' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5968 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5968 _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 . . . . . . ppm . . . . . . . . . . . . . 5968 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 5968 1 C 13 . . . . . . ppm . . . . . . . . . . . . . 5968 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5968 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5968 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 PRO HA H 1 4.450 . . 1 . . . . . . . . 5968 1 2 . 1 1 1 1 PRO CB C 13 32.400 . . 1 . . . . . . . . 5968 1 3 . 1 1 1 1 PRO HB3 H 1 2.480 . . 2 . . . . . . . . 5968 1 4 . 1 1 1 1 PRO HB2 H 1 2.120 . . 2 . . . . . . . . 5968 1 5 . 1 1 1 1 PRO CG C 13 26.400 . . 1 . . . . . . . . 5968 1 6 . 1 1 1 1 PRO HG3 H 1 2.080 . . 2 . . . . . . . . 5968 1 7 . 1 1 1 1 PRO CD C 13 49.250 . . 1 . . . . . . . . 5968 1 8 . 1 1 1 1 PRO HD3 H 1 3.400 . . 2 . . . . . . . . 5968 1 9 . 1 1 1 1 PRO HD2 H 1 3.440 . . 2 . . . . . . . . 5968 1 10 . 1 1 2 2 GLY N N 15 108.500 . . 1 . . . . . . . . 5968 1 11 . 1 1 2 2 GLY H H 1 8.850 . . 1 . . . . . . . . 5968 1 12 . 1 1 2 2 GLY CA C 13 44.800 . . 1 . . . . . . . . 5968 1 13 . 1 1 2 2 GLY HA3 H 1 4.050 . . 2 . . . . . . . . 5968 1 14 . 1 1 2 2 GLY C C 13 169.000 . . 1 . . . . . . . . 5968 1 15 . 1 1 3 3 LEU N N 15 122.500 . . 1 . . . . . . . . 5968 1 16 . 1 1 3 3 LEU H H 1 8.240 . . 1 . . . . . . . . 5968 1 17 . 1 1 3 3 LEU CA C 13 54.800 . . 1 . . . . . . . . 5968 1 18 . 1 1 3 3 LEU HA H 1 4.410 . . 1 . . . . . . . . 5968 1 19 . 1 1 3 3 LEU CB C 13 42.700 . . 1 . . . . . . . . 5968 1 20 . 1 1 3 3 LEU HB3 H 1 1.380 . . 2 . . . . . . . . 5968 1 21 . 1 1 3 3 LEU HB2 H 1 1.470 . . 2 . . . . . . . . 5968 1 22 . 1 1 3 3 LEU CG C 13 27.400 . . 1 . . . . . . . . 5968 1 23 . 1 1 3 3 LEU HG H 1 1.540 . . 1 . . . . . . . . 5968 1 24 . 1 1 3 3 LEU CD1 C 13 24.500 . . 1 . . . . . . . . 5968 1 25 . 1 1 3 3 LEU HD11 H 1 0.720 . . 1 . . . . . . . . 5968 1 26 . 1 1 3 3 LEU HD12 H 1 0.720 . . 1 . . . . . . . . 5968 1 27 . 1 1 3 3 LEU HD13 H 1 0.720 . . 1 . . . . . . . . 5968 1 28 . 1 1 3 3 LEU CD2 C 13 23.700 . . 1 . . . . . . . . 5968 1 29 . 1 1 3 3 LEU HD21 H 1 0.800 . . 1 . . . . . . . . 5968 1 30 . 1 1 3 3 LEU HD22 H 1 0.800 . . 1 . . . . . . . . 5968 1 31 . 1 1 3 3 LEU HD23 H 1 0.800 . . 1 . . . . . . . . 5968 1 32 . 1 1 3 3 LEU C C 13 176.400 . . 1 . . . . . . . . 5968 1 33 . 1 1 4 4 GLN N N 15 123.300 . . 1 . . . . . . . . 5968 1 34 . 1 1 4 4 GLN H H 1 8.840 . . 1 . . . . . . . . 5968 1 35 . 1 1 4 4 GLN CA C 13 55.900 . . 1 . . . . . . . . 5968 1 36 . 1 1 4 4 GLN HA H 1 4.180 . . 1 . . . . . . . . 5968 1 37 . 1 1 4 4 GLN CB C 13 29.400 . . 1 . . . . . . . . 5968 1 38 . 1 1 4 4 GLN HB3 H 1 1.890 . . 2 . . . . . . . . 5968 1 39 . 1 1 4 4 GLN HB2 H 1 2.050 . . 2 . . . . . . . . 5968 1 40 . 1 1 4 4 GLN CG C 13 34.000 . . 1 . . . . . . . . 5968 1 41 . 1 1 4 4 GLN HG3 H 1 2.160 . . 2 . . . . . . . . 5968 1 42 . 1 1 4 4 GLN HG2 H 1 2.290 . . 2 . . . . . . . . 5968 1 43 . 1 1 4 4 GLN CD C 13 183.500 . . 1 . . . . . . . . 5968 1 44 . 1 1 4 4 GLN NE2 N 15 113.100 . . 1 . . . . . . . . 5968 1 45 . 1 1 4 4 GLN HE21 H 1 6.860 . . 2 . . . . . . . . 5968 1 46 . 1 1 4 4 GLN HE22 H 1 7.490 . . 2 . . . . . . . . 5968 1 47 . 1 1 4 4 GLN C C 13 171.300 . . 1 . . . . . . . . 5968 1 48 . 1 1 5 5 ILE N N 15 125.000 . . 1 . . . . . . . . 5968 1 49 . 1 1 5 5 ILE H H 1 7.980 . . 1 . . . . . . . . 5968 1 50 . 1 1 5 5 ILE CA C 13 58.500 . . 1 . . . . . . . . 5968 1 51 . 1 1 5 5 ILE HA H 1 4.770 . . 1 . . . . . . . . 5968 1 52 . 1 1 5 5 ILE CB C 13 38.300 . . 1 . . . . . . . . 5968 1 53 . 1 1 5 5 ILE HB H 1 1.700 . . 1 . . . . . . . . 5968 1 54 . 1 1 5 5 ILE CG1 C 13 27.400 . . 1 . . . . . . . . 5968 1 55 . 1 1 5 5 ILE HG13 H 1 1.260 . . 1 . . . . . . . . 5968 1 56 . 1 1 5 5 ILE HG12 H 1 1.370 . . 1 . . . . . . . . 5968 1 57 . 1 1 5 5 ILE CD1 C 13 11.000 . . 1 . . . . . . . . 5968 1 58 . 1 1 5 5 ILE HD11 H 1 0.670 . . 1 . . . . . . . . 5968 1 59 . 1 1 5 5 ILE HD12 H 1 0.670 . . 1 . . . . . . . . 5968 1 60 . 1 1 5 5 ILE HD13 H 1 0.670 . . 1 . . . . . . . . 5968 1 61 . 1 1 5 5 ILE CG2 C 13 17.900 . . 1 . . . . . . . . 5968 1 62 . 1 1 5 5 ILE HG21 H 1 0.840 . . 1 . . . . . . . . 5968 1 63 . 1 1 5 5 ILE HG22 H 1 0.840 . . 1 . . . . . . . . 5968 1 64 . 1 1 5 5 ILE HG23 H 1 0.840 . . 1 . . . . . . . . 5968 1 65 . 1 1 5 5 ILE C C 13 175.200 . . 1 . . . . . . . . 5968 1 66 . 1 1 6 6 TYR N N 15 124.700 . . 1 . . . . . . . . 5968 1 67 . 1 1 6 6 TYR H H 1 9.010 . . 1 . . . . . . . . 5968 1 68 . 1 1 6 6 TYR CA C 13 55.700 . . 1 . . . . . . . . 5968 1 69 . 1 1 6 6 TYR HA H 1 5.070 . . 1 . . . . . . . . 5968 1 70 . 1 1 6 6 TYR CB C 13 41.300 . . 1 . . . . . . . . 5968 1 71 . 1 1 6 6 TYR HB3 H 1 3.120 . . 2 . . . . . . . . 5968 1 72 . 1 1 6 6 TYR HB2 H 1 2.330 . . 2 . . . . . . . . 5968 1 73 . 1 1 6 6 TYR HD1 H 1 7.040 . . 1 . . . . . . . . 5968 1 74 . 1 1 6 6 TYR HE1 H 1 6.590 . . 1 . . . . . . . . 5968 1 75 . 1 1 6 6 TYR HE2 H 1 6.590 . . 1 . . . . . . . . 5968 1 76 . 1 1 6 6 TYR HD2 H 1 7.040 . . 1 . . . . . . . . 5968 1 77 . 1 1 6 6 TYR C C 13 168.400 . . 1 . . . . . . . . 5968 1 78 . 1 1 7 7 PRO CA C 13 63.100 . . 1 . . . . . . . . 5968 1 79 . 1 1 7 7 PRO HA H 1 4.520 . . 1 . . . . . . . . 5968 1 80 . 1 1 7 7 PRO CB C 13 33.400 . . 1 . . . . . . . . 5968 1 81 . 1 1 7 7 PRO HB3 H 1 2.710 . . 2 . . . . . . . . 5968 1 82 . 1 1 7 7 PRO HB2 H 1 1.960 . . 2 . . . . . . . . 5968 1 83 . 1 1 7 7 PRO CG C 13 28.000 . . 1 . . . . . . . . 5968 1 84 . 1 1 7 7 PRO HG3 H 1 2.230 . . 2 . . . . . . . . 5968 1 85 . 1 1 7 7 PRO HG2 H 1 2.170 . . 2 . . . . . . . . 5968 1 86 . 1 1 7 7 PRO CD C 13 51.200 . . 1 . . . . . . . . 5968 1 87 . 1 1 7 7 PRO HD3 H 1 4.020 . . 2 . . . . . . . . 5968 1 88 . 1 1 7 7 PRO HD2 H 1 4.110 . . 2 . . . . . . . . 5968 1 89 . 1 1 7 7 PRO C C 13 176.900 . . 1 . . . . . . . . 5968 1 90 . 1 1 8 8 TYR N N 15 124.100 . . 1 . . . . . . . . 5968 1 91 . 1 1 8 8 TYR H H 1 8.300 . . 1 . . . . . . . . 5968 1 92 . 1 1 8 8 TYR CA C 13 61.100 . . 1 . . . . . . . . 5968 1 93 . 1 1 8 8 TYR HA H 1 4.070 . . 1 . . . . . . . . 5968 1 94 . 1 1 8 8 TYR CB C 13 38.700 . . 1 . . . . . . . . 5968 1 95 . 1 1 8 8 TYR HB3 H 1 2.650 . . 2 . . . . . . . . 5968 1 96 . 1 1 8 8 TYR HB2 H 1 3.030 . . 2 . . . . . . . . 5968 1 97 . 1 1 8 8 TYR HD1 H 1 6.900 . . 1 . . . . . . . . 5968 1 98 . 1 1 8 8 TYR HE1 H 1 6.640 . . 1 . . . . . . . . 5968 1 99 . 1 1 8 8 TYR HH H 1 9.690 . . 1 . . . . . . . . 5968 1 100 . 1 1 8 8 TYR HE2 H 1 6.640 . . 1 . . . . . . . . 5968 1 101 . 1 1 8 8 TYR HD2 H 1 6.900 . . 1 . . . . . . . . 5968 1 102 . 1 1 8 8 TYR C C 13 174.300 . . 1 . . . . . . . . 5968 1 103 . 1 1 9 9 GLU N N 15 114.400 . . 1 . . . . . . . . 5968 1 104 . 1 1 9 9 GLU H H 1 9.370 . . 1 . . . . . . . . 5968 1 105 . 1 1 9 9 GLU CA C 13 60.600 . . 1 . . . . . . . . 5968 1 106 . 1 1 9 9 GLU HA H 1 3.500 . . 1 . . . . . . . . 5968 1 107 . 1 1 9 9 GLU CB C 13 28.600 . . 1 . . . . . . . . 5968 1 108 . 1 1 9 9 GLU HB2 H 1 1.970 . . 2 . . . . . . . . 5968 1 109 . 1 1 9 9 GLU CG C 13 37.600 . . 1 . . . . . . . . 5968 1 110 . 1 1 9 9 GLU HG3 H 1 2.260 . . 2 . . . . . . . . 5968 1 111 . 1 1 9 9 GLU HG2 H 1 2.520 . . 2 . . . . . . . . 5968 1 112 . 1 1 9 9 GLU C C 13 179.000 . . 1 . . . . . . . . 5968 1 113 . 1 1 10 10 MET N N 15 115.400 . . 1 . . . . . . . . 5968 1 114 . 1 1 10 10 MET H H 1 7.610 . . 1 . . . . . . . . 5968 1 115 . 1 1 10 10 MET CA C 13 57.200 . . 1 . . . . . . . . 5968 1 116 . 1 1 10 10 MET HA H 1 4.240 . . 1 . . . . . . . . 5968 1 117 . 1 1 10 10 MET CB C 13 33.800 . . 1 . . . . . . . . 5968 1 118 . 1 1 10 10 MET HB3 H 1 2.130 . . 2 . . . . . . . . 5968 1 119 . 1 1 10 10 MET CG C 13 33.200 . . 1 . . . . . . . . 5968 1 120 . 1 1 10 10 MET HG3 H 1 2.530 . . 2 . . . . . . . . 5968 1 121 . 1 1 10 10 MET HG2 H 1 2.670 . . 2 . . . . . . . . 5968 1 122 . 1 1 10 10 MET CE C 13 16.800 . . 1 . . . . . . . . 5968 1 123 . 1 1 10 10 MET HE1 H 1 2.130 . . 1 . . . . . . . . 5968 1 124 . 1 1 10 10 MET HE2 H 1 2.130 . . 1 . . . . . . . . 5968 1 125 . 1 1 10 10 MET HE3 H 1 2.130 . . 1 . . . . . . . . 5968 1 126 . 1 1 10 10 MET C C 13 175.800 . . 1 . . . . . . . . 5968 1 127 . 1 1 11 11 LEU N N 15 119.100 . . 1 . . . . . . . . 5968 1 128 . 1 1 11 11 LEU H H 1 7.640 . . 1 . . . . . . . . 5968 1 129 . 1 1 11 11 LEU CA C 13 54.700 . . 1 . . . . . . . . 5968 1 130 . 1 1 11 11 LEU HA H 1 4.100 . . 1 . . . . . . . . 5968 1 131 . 1 1 11 11 LEU CB C 13 43.300 . . 1 . . . . . . . . 5968 1 132 . 1 1 11 11 LEU HB3 H 1 1.760 . . 1 . . . . . . . . 5968 1 133 . 1 1 11 11 LEU HB2 H 1 1.480 . . 1 . . . . . . . . 5968 1 134 . 1 1 11 11 LEU CG C 13 26.100 . . 1 . . . . . . . . 5968 1 135 . 1 1 11 11 LEU HG H 1 1.610 . . 1 . . . . . . . . 5968 1 136 . 1 1 11 11 LEU CD1 C 13 26.900 . . 1 . . . . . . . . 5968 1 137 . 1 1 11 11 LEU HD11 H 1 1.040 . . 1 . . . . . . . . 5968 1 138 . 1 1 11 11 LEU HD12 H 1 1.040 . . 1 . . . . . . . . 5968 1 139 . 1 1 11 11 LEU HD13 H 1 1.040 . . 1 . . . . . . . . 5968 1 140 . 1 1 11 11 LEU CD2 C 13 22.400 . . 1 . . . . . . . . 5968 1 141 . 1 1 11 11 LEU HD21 H 1 0.590 . . 1 . . . . . . . . 5968 1 142 . 1 1 11 11 LEU HD22 H 1 0.590 . . 1 . . . . . . . . 5968 1 143 . 1 1 11 11 LEU HD23 H 1 0.590 . . 1 . . . . . . . . 5968 1 144 . 1 1 11 11 LEU C C 13 171.900 . . 1 . . . . . . . . 5968 1 145 . 1 1 12 12 VAL N N 15 112.900 . . 1 . . . . . . . . 5968 1 146 . 1 1 12 12 VAL H H 1 6.530 . . 1 . . . . . . . . 5968 1 147 . 1 1 12 12 VAL CA C 13 63.300 . . 1 . . . . . . . . 5968 1 148 . 1 1 12 12 VAL HA H 1 3.820 . . 1 . . . . . . . . 5968 1 149 . 1 1 12 12 VAL CB C 13 32.800 . . 1 . . . . . . . . 5968 1 150 . 1 1 12 12 VAL HB H 1 1.730 . . 1 . . . . . . . . 5968 1 151 . 1 1 12 12 VAL CG2 C 13 20.700 . . 1 . . . . . . . . 5968 1 152 . 1 1 12 12 VAL HG21 H 1 0.550 . . 1 . . . . . . . . 5968 1 153 . 1 1 12 12 VAL HG22 H 1 0.550 . . 1 . . . . . . . . 5968 1 154 . 1 1 12 12 VAL HG23 H 1 0.550 . . 1 . . . . . . . . 5968 1 155 . 1 1 12 12 VAL CG1 C 13 21.600 . . 1 . . . . . . . . 5968 1 156 . 1 1 12 12 VAL HG11 H 1 0.680 . . 1 . . . . . . . . 5968 1 157 . 1 1 12 12 VAL HG12 H 1 0.680 . . 1 . . . . . . . . 5968 1 158 . 1 1 12 12 VAL HG13 H 1 0.680 . . 1 . . . . . . . . 5968 1 159 . 1 1 12 12 VAL C C 13 178.100 . . 1 . . . . . . . . 5968 1 160 . 1 1 13 13 VAL N N 15 121.800 . . 1 . . . . . . . . 5968 1 161 . 1 1 13 13 VAL H H 1 8.380 . . 1 . . . . . . . . 5968 1 162 . 1 1 13 13 VAL CA C 13 62.900 . . 1 . . . . . . . . 5968 1 163 . 1 1 13 13 VAL HA H 1 4.100 . . 1 . . . . . . . . 5968 1 164 . 1 1 13 13 VAL CB C 13 32.600 . . 1 . . . . . . . . 5968 1 165 . 1 1 13 13 VAL HB H 1 2.050 . . 1 . . . . . . . . 5968 1 166 . 1 1 13 13 VAL CG2 C 13 20.200 . . 1 . . . . . . . . 5968 1 167 . 1 1 13 13 VAL HG21 H 1 0.880 . . 1 . . . . . . . . 5968 1 168 . 1 1 13 13 VAL HG22 H 1 0.880 . . 1 . . . . . . . . 5968 1 169 . 1 1 13 13 VAL HG23 H 1 0.880 . . 1 . . . . . . . . 5968 1 170 . 1 1 13 13 VAL CG1 C 13 21.300 . . 1 . . . . . . . . 5968 1 171 . 1 1 13 13 VAL HG11 H 1 0.900 . . 1 . . . . . . . . 5968 1 172 . 1 1 13 13 VAL HG12 H 1 0.900 . . 1 . . . . . . . . 5968 1 173 . 1 1 13 13 VAL HG13 H 1 0.900 . . 1 . . . . . . . . 5968 1 174 . 1 1 13 13 VAL C C 13 176.600 . . 1 . . . . . . . . 5968 1 175 . 1 1 14 14 THR N N 15 115.300 . . 1 . . . . . . . . 5968 1 176 . 1 1 14 14 THR H H 1 7.930 . . 1 . . . . . . . . 5968 1 177 . 1 1 14 14 THR CA C 13 61.900 . . 1 . . . . . . . . 5968 1 178 . 1 1 14 14 THR HA H 1 4.390 . . 1 . . . . . . . . 5968 1 179 . 1 1 14 14 THR CB C 13 70.100 . . 1 . . . . . . . . 5968 1 180 . 1 1 14 14 THR HB H 1 4.290 . . 1 . . . . . . . . 5968 1 181 . 1 1 14 14 THR CG2 C 13 21.400 . . 1 . . . . . . . . 5968 1 182 . 1 1 14 14 THR HG21 H 1 1.180 . . 1 . . . . . . . . 5968 1 183 . 1 1 14 14 THR HG22 H 1 1.180 . . 1 . . . . . . . . 5968 1 184 . 1 1 14 14 THR HG23 H 1 1.180 . . 1 . . . . . . . . 5968 1 185 . 1 1 14 14 THR C C 13 172.300 . . 1 . . . . . . . . 5968 1 186 . 1 1 15 15 ASN N N 15 119.900 . . 1 . . . . . . . . 5968 1 187 . 1 1 15 15 ASN H H 1 8.370 . . 1 . . . . . . . . 5968 1 188 . 1 1 15 15 ASN CA C 13 54.100 . . 1 . . . . . . . . 5968 1 189 . 1 1 15 15 ASN HA H 1 4.640 . . 1 . . . . . . . . 5968 1 190 . 1 1 15 15 ASN CB C 13 38.300 . . 1 . . . . . . . . 5968 1 191 . 1 1 15 15 ASN HB3 H 1 2.850 . . 2 . . . . . . . . 5968 1 192 . 1 1 15 15 ASN HB2 H 1 2.900 . . 2 . . . . . . . . 5968 1 193 . 1 1 15 15 ASN CG C 13 175.900 . . 1 . . . . . . . . 5968 1 194 . 1 1 15 15 ASN ND2 N 15 112.800 . . 1 . . . . . . . . 5968 1 195 . 1 1 15 15 ASN HD21 H 1 6.980 . . 2 . . . . . . . . 5968 1 196 . 1 1 15 15 ASN HD22 H 1 7.550 . . 2 . . . . . . . . 5968 1 197 . 1 1 15 15 ASN C C 13 174.000 . . 1 . . . . . . . . 5968 1 198 . 1 1 16 16 LYS N N 15 119.900 . . 1 . . . . . . . . 5968 1 199 . 1 1 16 16 LYS H H 1 8.240 . . 1 . . . . . . . . 5968 1 200 . 1 1 16 16 LYS CA C 13 56.700 . . 1 . . . . . . . . 5968 1 201 . 1 1 16 16 LYS HA H 1 4.290 . . 1 . . . . . . . . 5968 1 202 . 1 1 16 16 LYS CB C 13 32.500 . . 1 . . . . . . . . 5968 1 203 . 1 1 16 16 LYS HB3 H 1 1.910 . . 2 . . . . . . . . 5968 1 204 . 1 1 16 16 LYS HB2 H 1 1.780 . . 2 . . . . . . . . 5968 1 205 . 1 1 16 16 LYS CG C 13 24.900 . . 1 . . . . . . . . 5968 1 206 . 1 1 16 16 LYS HG3 H 1 1.480 . . 2 . . . . . . . . 5968 1 207 . 1 1 16 16 LYS HG2 H 1 1.420 . . 2 . . . . . . . . 5968 1 208 . 1 1 16 16 LYS CD C 13 29.200 . . 1 . . . . . . . . 5968 1 209 . 1 1 16 16 LYS HD3 H 1 1.670 . . 2 . . . . . . . . 5968 1 210 . 1 1 16 16 LYS CE C 13 42.100 . . 1 . . . . . . . . 5968 1 211 . 1 1 16 16 LYS HE3 H 1 3.000 . . 2 . . . . . . . . 5968 1 212 . 1 1 16 16 LYS C C 13 176.800 . . 1 . . . . . . . . 5968 1 213 . 1 1 17 17 GLY N N 15 108.600 . . 1 . . . . . . . . 5968 1 214 . 1 1 17 17 GLY H H 1 8.200 . . 1 . . . . . . . . 5968 1 215 . 1 1 17 17 GLY CA C 13 45.100 . . 1 . . . . . . . . 5968 1 216 . 1 1 17 17 GLY HA3 H 1 3.960 . . 2 . . . . . . . . 5968 1 217 . 1 1 17 17 GLY HA2 H 1 4.020 . . 2 . . . . . . . . 5968 1 218 . 1 1 17 17 GLY C C 13 170.500 . . 1 . . . . . . . . 5968 1 219 . 1 1 18 18 ARG N N 15 120.400 . . 1 . . . . . . . . 5968 1 220 . 1 1 18 18 ARG H H 1 8.220 . . 1 . . . . . . . . 5968 1 221 . 1 1 18 18 ARG CA C 13 56.300 . . 1 . . . . . . . . 5968 1 222 . 1 1 18 18 ARG HA H 1 4.360 . . 1 . . . . . . . . 5968 1 223 . 1 1 18 18 ARG CB C 13 30.400 . . 1 . . . . . . . . 5968 1 224 . 1 1 18 18 ARG HB3 H 1 1.790 . . 2 . . . . . . . . 5968 1 225 . 1 1 18 18 ARG HB2 H 1 1.890 . . 2 . . . . . . . . 5968 1 226 . 1 1 18 18 ARG CG C 13 27.400 . . 1 . . . . . . . . 5968 1 227 . 1 1 18 18 ARG HG3 H 1 1.620 . . 2 . . . . . . . . 5968 1 228 . 1 1 18 18 ARG CD C 13 43.400 . . 1 . . . . . . . . 5968 1 229 . 1 1 18 18 ARG HD3 H 1 3.160 . . 2 . . . . . . . . 5968 1 230 . 1 1 18 18 ARG HD2 H 1 3.240 . . 2 . . . . . . . . 5968 1 231 . 1 1 18 18 ARG NE N 15 83.900 . . 1 . . . . . . . . 5968 1 232 . 1 1 18 18 ARG HE H 1 7.460 . . 1 . . . . . . . . 5968 1 233 . 1 1 18 18 ARG C C 13 175.600 . . 1 . . . . . . . . 5968 1 234 . 1 1 19 19 THR N N 15 115.300 . . 1 . . . . . . . . 5968 1 235 . 1 1 19 19 THR H H 1 8.080 . . 1 . . . . . . . . 5968 1 236 . 1 1 19 19 THR CA C 13 62.200 . . 1 . . . . . . . . 5968 1 237 . 1 1 19 19 THR HA H 1 4.310 . . 1 . . . . . . . . 5968 1 238 . 1 1 19 19 THR CB C 13 70.100 . . 1 . . . . . . . . 5968 1 239 . 1 1 19 19 THR HB H 1 4.160 . . 1 . . . . . . . . 5968 1 240 . 1 1 19 19 THR CG2 C 13 21.900 . . 1 . . . . . . . . 5968 1 241 . 1 1 19 19 THR HG21 H 1 1.190 . . 1 . . . . . . . . 5968 1 242 . 1 1 19 19 THR HG22 H 1 1.190 . . 1 . . . . . . . . 5968 1 243 . 1 1 19 19 THR HG23 H 1 1.190 . . 1 . . . . . . . . 5968 1 244 . 1 1 19 19 THR C C 13 170.300 . . 1 . . . . . . . . 5968 1 245 . 1 1 20 20 LYS N N 15 124.500 . . 1 . . . . . . . . 5968 1 246 . 1 1 20 20 LYS H H 1 8.420 . . 1 . . . . . . . . 5968 1 247 . 1 1 20 20 LYS CA C 13 55.500 . . 1 . . . . . . . . 5968 1 248 . 1 1 20 20 LYS HA H 1 4.380 . . 1 . . . . . . . . 5968 1 249 . 1 1 20 20 LYS CB C 13 33.300 . . 1 . . . . . . . . 5968 1 250 . 1 1 20 20 LYS HB3 H 1 1.660 . . 2 . . . . . . . . 5968 1 251 . 1 1 20 20 LYS HB2 H 1 1.810 . . 2 . . . . . . . . 5968 1 252 . 1 1 20 20 LYS CG C 13 24.500 . . 1 . . . . . . . . 5968 1 253 . 1 1 20 20 LYS HG3 H 1 1.380 . . 2 . . . . . . . . 5968 1 254 . 1 1 20 20 LYS HE3 H 1 2.980 . . 2 . . . . . . . . 5968 1 255 . 1 1 20 20 LYS C C 13 174.000 . . 1 . . . . . . . . 5968 1 256 . 1 1 21 21 LEU N N 15 125.500 . . 1 . . . . . . . . 5968 1 257 . 1 1 21 21 LEU H H 1 8.240 . . 1 . . . . . . . . 5968 1 258 . 1 1 21 21 LEU CA C 13 53.100 . . 1 . . . . . . . . 5968 1 259 . 1 1 21 21 LEU HA H 1 4.410 . . 1 . . . . . . . . 5968 1 260 . 1 1 21 21 LEU CB C 13 41.900 . . 1 . . . . . . . . 5968 1 261 . 1 1 21 21 LEU HB3 H 1 1.550 . . 1 . . . . . . . . 5968 1 262 . 1 1 21 21 LEU HB2 H 1 1.160 . . 1 . . . . . . . . 5968 1 263 . 1 1 21 21 LEU CG C 13 27.200 . . 1 . . . . . . . . 5968 1 264 . 1 1 21 21 LEU HG H 1 1.600 . . 1 . . . . . . . . 5968 1 265 . 1 1 21 21 LEU CD1 C 13 25.900 . . 1 . . . . . . . . 5968 1 266 . 1 1 21 21 LEU HD11 H 1 0.810 . . 1 . . . . . . . . 5968 1 267 . 1 1 21 21 LEU HD12 H 1 0.810 . . 1 . . . . . . . . 5968 1 268 . 1 1 21 21 LEU HD13 H 1 0.810 . . 1 . . . . . . . . 5968 1 269 . 1 1 21 21 LEU CD2 C 13 23.650 . . 1 . . . . . . . . 5968 1 270 . 1 1 21 21 LEU HD21 H 1 0.810 . . 1 . . . . . . . . 5968 1 271 . 1 1 21 21 LEU HD22 H 1 0.810 . . 1 . . . . . . . . 5968 1 272 . 1 1 21 21 LEU HD23 H 1 0.810 . . 1 . . . . . . . . 5968 1 273 . 1 1 21 21 LEU C C 13 170.900 . . 1 . . . . . . . . 5968 1 274 . 1 1 22 22 PRO CA C 13 61.200 . . 1 . . . . . . . . 5968 1 275 . 1 1 22 22 PRO HA H 1 4.520 . . 1 . . . . . . . . 5968 1 276 . 1 1 22 22 PRO CB C 13 30.400 . . 1 . . . . . . . . 5968 1 277 . 1 1 22 22 PRO HB3 H 1 1.180 . . 2 . . . . . . . . 5968 1 278 . 1 1 22 22 PRO HB2 H 1 2.020 . . 2 . . . . . . . . 5968 1 279 . 1 1 22 22 PRO CG C 13 27.400 . . 1 . . . . . . . . 5968 1 280 . 1 1 22 22 PRO HG3 H 1 1.430 . . 2 . . . . . . . . 5968 1 281 . 1 1 22 22 PRO HG2 H 1 0.890 . . 2 . . . . . . . . 5968 1 282 . 1 1 22 22 PRO CD C 13 50.250 . . 1 . . . . . . . . 5968 1 283 . 1 1 22 22 PRO HD3 H 1 3.710 . . 2 . . . . . . . . 5968 1 284 . 1 1 22 22 PRO HD2 H 1 2.840 . . 2 . . . . . . . . 5968 1 285 . 1 1 23 23 PRO CA C 13 63.600 . . 1 . . . . . . . . 5968 1 286 . 1 1 23 23 PRO HA H 1 4.320 . . 1 . . . . . . . . 5968 1 287 . 1 1 23 23 PRO CB C 13 31.800 . . 1 . . . . . . . . 5968 1 288 . 1 1 23 23 PRO HB3 H 1 2.310 . . 2 . . . . . . . . 5968 1 289 . 1 1 23 23 PRO HB2 H 1 1.910 . . 2 . . . . . . . . 5968 1 290 . 1 1 23 23 PRO CG C 13 27.700 . . 1 . . . . . . . . 5968 1 291 . 1 1 23 23 PRO HG3 H 1 2.120 . . 2 . . . . . . . . 5968 1 292 . 1 1 23 23 PRO HG2 H 1 2.020 . . 2 . . . . . . . . 5968 1 293 . 1 1 23 23 PRO CD C 13 50.300 . . 1 . . . . . . . . 5968 1 294 . 1 1 23 23 PRO HD3 H 1 3.780 . . 2 . . . . . . . . 5968 1 295 . 1 1 23 23 PRO HD2 H 1 3.600 . . 2 . . . . . . . . 5968 1 296 . 1 1 23 23 PRO C C 13 179.200 . . 1 . . . . . . . . 5968 1 297 . 1 1 24 24 GLY N N 15 109.800 . . 1 . . . . . . . . 5968 1 298 . 1 1 24 24 GLY H H 1 8.690 . . 1 . . . . . . . . 5968 1 299 . 1 1 24 24 GLY CA C 13 45.600 . . 1 . . . . . . . . 5968 1 300 . 1 1 24 24 GLY HA3 H 1 4.150 . . 2 . . . . . . . . 5968 1 301 . 1 1 24 24 GLY HA2 H 1 3.780 . . 2 . . . . . . . . 5968 1 302 . 1 1 24 24 GLY C C 13 171.600 . . 1 . . . . . . . . 5968 1 303 . 1 1 25 25 VAL N N 15 116.800 . . 1 . . . . . . . . 5968 1 304 . 1 1 25 25 VAL H H 1 7.030 . . 1 . . . . . . . . 5968 1 305 . 1 1 25 25 VAL CA C 13 61.300 . . 1 . . . . . . . . 5968 1 306 . 1 1 25 25 VAL HA H 1 3.880 . . 1 . . . . . . . . 5968 1 307 . 1 1 25 25 VAL CB C 13 32.400 . . 1 . . . . . . . . 5968 1 308 . 1 1 25 25 VAL HB H 1 1.630 . . 1 . . . . . . . . 5968 1 309 . 1 1 25 25 VAL CG2 C 13 21.400 . . 1 . . . . . . . . 5968 1 310 . 1 1 25 25 VAL HG21 H 1 0.410 . . 1 . . . . . . . . 5968 1 311 . 1 1 25 25 VAL HG22 H 1 0.410 . . 1 . . . . . . . . 5968 1 312 . 1 1 25 25 VAL HG23 H 1 0.410 . . 1 . . . . . . . . 5968 1 313 . 1 1 25 25 VAL CG1 C 13 21.900 . . 1 . . . . . . . . 5968 1 314 . 1 1 25 25 VAL HG11 H 1 0.340 . . 1 . . . . . . . . 5968 1 315 . 1 1 25 25 VAL HG12 H 1 0.340 . . 1 . . . . . . . . 5968 1 316 . 1 1 25 25 VAL HG13 H 1 0.340 . . 1 . . . . . . . . 5968 1 317 . 1 1 25 25 VAL C C 13 172.400 . . 1 . . . . . . . . 5968 1 318 . 1 1 26 26 ASP N N 15 127.600 . . 1 . . . . . . . . 5968 1 319 . 1 1 26 26 ASP H H 1 9.170 . . 1 . . . . . . . . 5968 1 320 . 1 1 26 26 ASP CA C 13 52.600 . . 1 . . . . . . . . 5968 1 321 . 1 1 26 26 ASP HA H 1 4.690 . . 1 . . . . . . . . 5968 1 322 . 1 1 26 26 ASP CB C 13 41.300 . . 1 . . . . . . . . 5968 1 323 . 1 1 26 26 ASP HB3 H 1 3.150 . . 2 . . . . . . . . 5968 1 324 . 1 1 26 26 ASP HB2 H 1 2.670 . . 2 . . . . . . . . 5968 1 325 . 1 1 26 26 ASP C C 13 176.500 . . 1 . . . . . . . . 5968 1 326 . 1 1 27 27 ARG N N 15 125.700 . . 1 . . . . . . . . 5968 1 327 . 1 1 27 27 ARG H H 1 8.650 . . 1 . . . . . . . . 5968 1 328 . 1 1 27 27 ARG CA C 13 58.000 . . 1 . . . . . . . . 5968 1 329 . 1 1 27 27 ARG HA H 1 3.870 . . 1 . . . . . . . . 5968 1 330 . 1 1 27 27 ARG CB C 13 29.900 . . 1 . . . . . . . . 5968 1 331 . 1 1 27 27 ARG HB3 H 1 1.880 . . 2 . . . . . . . . 5968 1 332 . 1 1 27 27 ARG NE N 15 84.600 . . 1 . . . . . . . . 5968 1 333 . 1 1 27 27 ARG HE H 1 7.300 . . 1 . . . . . . . . 5968 1 334 . 1 1 27 27 ARG C C 13 178.000 . . 1 . . . . . . . . 5968 1 335 . 1 1 28 28 MET N N 15 116.100 . . 1 . . . . . . . . 5968 1 336 . 1 1 28 28 MET H H 1 8.630 . . 1 . . . . . . . . 5968 1 337 . 1 1 28 28 MET CA C 13 55.600 . . 1 . . . . . . . . 5968 1 338 . 1 1 28 28 MET HA H 1 4.670 . . 1 . . . . . . . . 5968 1 339 . 1 1 28 28 MET CB C 13 32.000 . . 1 . . . . . . . . 5968 1 340 . 1 1 28 28 MET HB3 H 1 2.240 . . 2 . . . . . . . . 5968 1 341 . 1 1 28 28 MET CG C 13 32.400 . . 1 . . . . . . . . 5968 1 342 . 1 1 28 28 MET HG3 H 1 2.800 . . 2 . . . . . . . . 5968 1 343 . 1 1 28 28 MET HG2 H 1 2.560 . . 2 . . . . . . . . 5968 1 344 . 1 1 28 28 MET CE C 13 17.200 . . 1 . . . . . . . . 5968 1 345 . 1 1 28 28 MET HE1 H 1 2.100 . . 1 . . . . . . . . 5968 1 346 . 1 1 28 28 MET HE2 H 1 2.100 . . 1 . . . . . . . . 5968 1 347 . 1 1 28 28 MET HE3 H 1 2.100 . . 1 . . . . . . . . 5968 1 348 . 1 1 28 28 MET C C 13 177.300 . . 1 . . . . . . . . 5968 1 349 . 1 1 29 29 ARG N N 15 121.800 . . 1 . . . . . . . . 5968 1 350 . 1 1 29 29 ARG H H 1 7.950 . . 1 . . . . . . . . 5968 1 351 . 1 1 29 29 ARG CA C 13 53.600 . . 1 . . . . . . . . 5968 1 352 . 1 1 29 29 ARG HA H 1 5.010 . . 1 . . . . . . . . 5968 1 353 . 1 1 29 29 ARG CB C 13 31.100 . . 1 . . . . . . . . 5968 1 354 . 1 1 29 29 ARG HB3 H 1 1.620 . . 2 . . . . . . . . 5968 1 355 . 1 1 29 29 ARG HB2 H 1 1.910 . . 2 . . . . . . . . 5968 1 356 . 1 1 29 29 ARG CG C 13 26.900 . . 1 . . . . . . . . 5968 1 357 . 1 1 29 29 ARG HG2 H 1 1.550 . . 2 . . . . . . . . 5968 1 358 . 1 1 29 29 ARG CD C 13 43.500 . . 1 . . . . . . . . 5968 1 359 . 1 1 29 29 ARG HD3 H 1 3.220 . . 2 . . . . . . . . 5968 1 360 . 1 1 29 29 ARG NE N 15 84.500 . . 1 . . . . . . . . 5968 1 361 . 1 1 29 29 ARG HE H 1 7.540 . . 1 . . . . . . . . 5968 1 362 . 1 1 29 29 ARG C C 13 176.500 . . 1 . . . . . . . . 5968 1 363 . 1 1 30 30 LEU N N 15 121.500 . . 1 . . . . . . . . 5968 1 364 . 1 1 30 30 LEU H H 1 8.630 . . 1 . . . . . . . . 5968 1 365 . 1 1 30 30 LEU CA C 13 58.500 . . 1 . . . . . . . . 5968 1 366 . 1 1 30 30 LEU HA H 1 4.210 . . 1 . . . . . . . . 5968 1 367 . 1 1 30 30 LEU CB C 13 43.300 . . 1 . . . . . . . . 5968 1 368 . 1 1 30 30 LEU HB3 H 1 1.550 . . 1 . . . . . . . . 5968 1 369 . 1 1 30 30 LEU HB2 H 1 2.050 . . 1 . . . . . . . . 5968 1 370 . 1 1 30 30 LEU CG C 13 27.000 . . 1 . . . . . . . . 5968 1 371 . 1 1 30 30 LEU HG H 1 2.060 . . 1 . . . . . . . . 5968 1 372 . 1 1 30 30 LEU CD1 C 13 25.500 . . 1 . . . . . . . . 5968 1 373 . 1 1 30 30 LEU HD11 H 1 1.030 . . 1 . . . . . . . . 5968 1 374 . 1 1 30 30 LEU HD12 H 1 1.030 . . 1 . . . . . . . . 5968 1 375 . 1 1 30 30 LEU HD13 H 1 1.030 . . 1 . . . . . . . . 5968 1 376 . 1 1 30 30 LEU CD2 C 13 25.000 . . 1 . . . . . . . . 5968 1 377 . 1 1 30 30 LEU HD21 H 1 0.880 . . 1 . . . . . . . . 5968 1 378 . 1 1 30 30 LEU HD22 H 1 0.880 . . 1 . . . . . . . . 5968 1 379 . 1 1 30 30 LEU HD23 H 1 0.880 . . 1 . . . . . . . . 5968 1 380 . 1 1 30 30 LEU C C 13 180.300 . . 1 . . . . . . . . 5968 1 381 . 1 1 31 31 GLU N N 15 116.200 . . 1 . . . . . . . . 5968 1 382 . 1 1 31 31 GLU H H 1 10.440 . . 1 . . . . . . . . 5968 1 383 . 1 1 31 31 GLU CA C 13 58.500 . . 1 . . . . . . . . 5968 1 384 . 1 1 31 31 GLU HA H 1 4.250 . . 1 . . . . . . . . 5968 1 385 . 1 1 31 31 GLU CB C 13 27.400 . . 1 . . . . . . . . 5968 1 386 . 1 1 31 31 GLU HB3 H 1 1.900 . . 2 . . . . . . . . 5968 1 387 . 1 1 31 31 GLU HB2 H 1 2.060 . . 2 . . . . . . . . 5968 1 388 . 1 1 31 31 GLU CG C 13 33.900 . . 1 . . . . . . . . 5968 1 389 . 1 1 31 31 GLU HG3 H 1 2.230 . . 2 . . . . . . . . 5968 1 390 . 1 1 31 31 GLU HG2 H 1 2.320 . . 2 . . . . . . . . 5968 1 391 . 1 1 31 31 GLU C C 13 177.100 . . 1 . . . . . . . . 5968 1 392 . 1 1 32 32 ARG N N 15 120.000 . . 1 . . . . . . . . 5968 1 393 . 1 1 32 32 ARG H H 1 7.960 . . 1 . . . . . . . . 5968 1 394 . 1 1 32 32 ARG CA C 13 57.300 . . 1 . . . . . . . . 5968 1 395 . 1 1 32 32 ARG HA H 1 4.310 . . 1 . . . . . . . . 5968 1 396 . 1 1 32 32 ARG CB C 13 29.700 . . 1 . . . . . . . . 5968 1 397 . 1 1 32 32 ARG HB3 H 1 1.840 . . 2 . . . . . . . . 5968 1 398 . 1 1 32 32 ARG CG C 13 27.400 . . 1 . . . . . . . . 5968 1 399 . 1 1 32 32 ARG HG3 H 1 1.680 . . 2 . . . . . . . . 5968 1 400 . 1 1 32 32 ARG CD C 13 43.400 . . 1 . . . . . . . . 5968 1 401 . 1 1 32 32 ARG HD3 H 1 3.180 . . 2 . . . . . . . . 5968 1 402 . 1 1 32 32 ARG NE N 15 83.900 . . 1 . . . . . . . . 5968 1 403 . 1 1 32 32 ARG HE H 1 7.300 . . 1 . . . . . . . . 5968 1 404 . 1 1 32 32 ARG C C 13 174.100 . . 1 . . . . . . . . 5968 1 405 . 1 1 33 33 HIS N N 15 116.100 . . 1 . . . . . . . . 5968 1 406 . 1 1 33 33 HIS H H 1 7.890 . . 1 . . . . . . . . 5968 1 407 . 1 1 33 33 HIS CA C 13 56.100 . . 1 . . . . . . . . 5968 1 408 . 1 1 33 33 HIS HA H 1 4.620 . . 1 . . . . . . . . 5968 1 409 . 1 1 33 33 HIS CB C 13 29.400 . . 1 . . . . . . . . 5968 1 410 . 1 1 33 33 HIS HB3 H 1 3.370 . . 2 . . . . . . . . 5968 1 411 . 1 1 33 33 HIS HB2 H 1 3.920 . . 2 . . . . . . . . 5968 1 412 . 1 1 33 33 HIS HD2 H 1 7.160 . . 1 . . . . . . . . 5968 1 413 . 1 1 33 33 HIS HE1 H 1 8.100 . . 1 . . . . . . . . 5968 1 414 . 1 1 33 33 HIS C C 13 166.900 . . 1 . . . . . . . . 5968 1 415 . 1 1 34 34 LEU N N 15 115.800 . . 1 . . . . . . . . 5968 1 416 . 1 1 34 34 LEU H H 1 6.810 . . 1 . . . . . . . . 5968 1 417 . 1 1 34 34 LEU CA C 13 53.100 . . 1 . . . . . . . . 5968 1 418 . 1 1 34 34 LEU HA H 1 5.110 . . 1 . . . . . . . . 5968 1 419 . 1 1 34 34 LEU CB C 13 44.300 . . 1 . . . . . . . . 5968 1 420 . 1 1 34 34 LEU HB3 H 1 2.150 . . 1 . . . . . . . . 5968 1 421 . 1 1 34 34 LEU HB2 H 1 1.750 . . 1 . . . . . . . . 5968 1 422 . 1 1 34 34 LEU CG C 13 26.600 . . 1 . . . . . . . . 5968 1 423 . 1 1 34 34 LEU HG H 1 2.030 . . 1 . . . . . . . . 5968 1 424 . 1 1 34 34 LEU CD1 C 13 27.000 . . 1 . . . . . . . . 5968 1 425 . 1 1 34 34 LEU HD11 H 1 0.910 . . 1 . . . . . . . . 5968 1 426 . 1 1 34 34 LEU HD12 H 1 0.910 . . 1 . . . . . . . . 5968 1 427 . 1 1 34 34 LEU HD13 H 1 0.910 . . 1 . . . . . . . . 5968 1 428 . 1 1 34 34 LEU CD2 C 13 24.400 . . 1 . . . . . . . . 5968 1 429 . 1 1 34 34 LEU HD21 H 1 1.170 . . 1 . . . . . . . . 5968 1 430 . 1 1 34 34 LEU HD22 H 1 1.170 . . 1 . . . . . . . . 5968 1 431 . 1 1 34 34 LEU HD23 H 1 1.170 . . 1 . . . . . . . . 5968 1 432 . 1 1 34 34 LEU C C 13 179.300 . . 1 . . . . . . . . 5968 1 433 . 1 1 35 35 SER N N 15 120.000 . . 1 . . . . . . . . 5968 1 434 . 1 1 35 35 SER H H 1 10.130 . . 1 . . . . . . . . 5968 1 435 . 1 1 35 35 SER CA C 13 57.100 . . 1 . . . . . . . . 5968 1 436 . 1 1 35 35 SER HA H 1 4.350 . . 1 . . . . . . . . 5968 1 437 . 1 1 35 35 SER CB C 13 65.200 . . 1 . . . . . . . . 5968 1 438 . 1 1 35 35 SER HB3 H 1 4.110 . . 1 . . . . . . . . 5968 1 439 . 1 1 35 35 SER HB2 H 1 4.490 . . 1 . . . . . . . . 5968 1 440 . 1 1 35 35 SER C C 13 170.300 . . 1 . . . . . . . . 5968 1 441 . 1 1 36 36 ALA N N 15 124.500 . . 1 . . . . . . . . 5968 1 442 . 1 1 36 36 ALA H H 1 9.060 . . 1 . . . . . . . . 5968 1 443 . 1 1 36 36 ALA CA C 13 55.800 . . 1 . . . . . . . . 5968 1 444 . 1 1 36 36 ALA HA H 1 4.100 . . 1 . . . . . . . . 5968 1 445 . 1 1 36 36 ALA CB C 13 17.900 . . 1 . . . . . . . . 5968 1 446 . 1 1 36 36 ALA HB1 H 1 1.490 . . 1 . . . . . . . . 5968 1 447 . 1 1 36 36 ALA HB2 H 1 1.490 . . 1 . . . . . . . . 5968 1 448 . 1 1 36 36 ALA HB3 H 1 1.490 . . 1 . . . . . . . . 5968 1 449 . 1 1 36 36 ALA C C 13 185.100 . . 1 . . . . . . . . 5968 1 450 . 1 1 37 37 GLU N N 15 117.700 . . 1 . . . . . . . . 5968 1 451 . 1 1 37 37 GLU H H 1 8.840 . . 1 . . . . . . . . 5968 1 452 . 1 1 37 37 GLU CA C 13 60.200 . . 1 . . . . . . . . 5968 1 453 . 1 1 37 37 GLU HA H 1 4.110 . . 1 . . . . . . . . 5968 1 454 . 1 1 37 37 GLU CB C 13 29.400 . . 1 . . . . . . . . 5968 1 455 . 1 1 37 37 GLU HB3 H 1 2.110 . . 2 . . . . . . . . 5968 1 456 . 1 1 37 37 GLU HB2 H 1 1.970 . . 2 . . . . . . . . 5968 1 457 . 1 1 37 37 GLU CG C 13 36.900 . . 1 . . . . . . . . 5968 1 458 . 1 1 37 37 GLU HG3 H 1 2.320 . . 2 . . . . . . . . 5968 1 459 . 1 1 37 37 GLU HG2 H 1 2.430 . . 2 . . . . . . . . 5968 1 460 . 1 1 37 37 GLU C C 13 182.100 . . 1 . . . . . . . . 5968 1 461 . 1 1 38 38 ASP N N 15 122.100 . . 1 . . . . . . . . 5968 1 462 . 1 1 38 38 ASP H H 1 8.200 . . 1 . . . . . . . . 5968 1 463 . 1 1 38 38 ASP CA C 13 57.000 . . 1 . . . . . . . . 5968 1 464 . 1 1 38 38 ASP HA H 1 4.620 . . 1 . . . . . . . . 5968 1 465 . 1 1 38 38 ASP CB C 13 40.700 . . 1 . . . . . . . . 5968 1 466 . 1 1 38 38 ASP HB3 H 1 3.090 . . 2 . . . . . . . . 5968 1 467 . 1 1 38 38 ASP HB2 H 1 2.440 . . 2 . . . . . . . . 5968 1 468 . 1 1 38 38 ASP C C 13 178.100 . . 1 . . . . . . . . 5968 1 469 . 1 1 39 39 PHE N N 15 121.900 . . 1 . . . . . . . . 5968 1 470 . 1 1 39 39 PHE H H 1 9.320 . . 1 . . . . . . . . 5968 1 471 . 1 1 39 39 PHE CA C 13 62.800 . . 1 . . . . . . . . 5968 1 472 . 1 1 39 39 PHE HA H 1 3.740 . . 1 . . . . . . . . 5968 1 473 . 1 1 39 39 PHE CB C 13 39.300 . . 1 . . . . . . . . 5968 1 474 . 1 1 39 39 PHE HB3 H 1 3.410 . . 2 . . . . . . . . 5968 1 475 . 1 1 39 39 PHE HB2 H 1 3.120 . . 2 . . . . . . . . 5968 1 476 . 1 1 39 39 PHE HD1 H 1 7.380 . . 1 . . . . . . . . 5968 1 477 . 1 1 39 39 PHE HE1 H 1 6.530 . . 1 . . . . . . . . 5968 1 478 . 1 1 39 39 PHE HZ H 1 5.910 . . 1 . . . . . . . . 5968 1 479 . 1 1 39 39 PHE HE2 H 1 6.530 . . 1 . . . . . . . . 5968 1 480 . 1 1 39 39 PHE HD2 H 1 7.380 . . 1 . . . . . . . . 5968 1 481 . 1 1 39 39 PHE C C 13 179.000 . . 1 . . . . . . . . 5968 1 482 . 1 1 40 40 SER N N 15 112.200 . . 1 . . . . . . . . 5968 1 483 . 1 1 40 40 SER H H 1 8.060 . . 1 . . . . . . . . 5968 1 484 . 1 1 40 40 SER CA C 13 62.200 . . 1 . . . . . . . . 5968 1 485 . 1 1 40 40 SER HA H 1 4.410 . . 1 . . . . . . . . 5968 1 486 . 1 1 40 40 SER CB C 13 63.200 . . 1 . . . . . . . . 5968 1 487 . 1 1 40 40 SER HB3 H 1 3.980 . . 2 . . . . . . . . 5968 1 488 . 1 1 40 40 SER HB2 H 1 4.000 . . 2 . . . . . . . . 5968 1 489 . 1 1 40 40 SER C C 13 177.700 . . 1 . . . . . . . . 5968 1 490 . 1 1 41 41 ARG N N 15 122.000 . . 1 . . . . . . . . 5968 1 491 . 1 1 41 41 ARG H H 1 7.830 . . 1 . . . . . . . . 5968 1 492 . 1 1 41 41 ARG CA C 13 59.300 . . 1 . . . . . . . . 5968 1 493 . 1 1 41 41 ARG HA H 1 4.040 . . 1 . . . . . . . . 5968 1 494 . 1 1 41 41 ARG CB C 13 30.600 . . 1 . . . . . . . . 5968 1 495 . 1 1 41 41 ARG HB3 H 1 1.970 . . 2 . . . . . . . . 5968 1 496 . 1 1 41 41 ARG CG C 13 27.900 . . 1 . . . . . . . . 5968 1 497 . 1 1 41 41 ARG HG3 H 1 1.460 . . 2 . . . . . . . . 5968 1 498 . 1 1 41 41 ARG HG2 H 1 1.670 . . 2 . . . . . . . . 5968 1 499 . 1 1 41 41 ARG CD C 13 43.900 . . 1 . . . . . . . . 5968 1 500 . 1 1 41 41 ARG HD3 H 1 3.150 . . 2 . . . . . . . . 5968 1 501 . 1 1 41 41 ARG HD2 H 1 3.280 . . 2 . . . . . . . . 5968 1 502 . 1 1 41 41 ARG NE N 15 83.100 . . 1 . . . . . . . . 5968 1 503 . 1 1 41 41 ARG HE H 1 7.190 . . 1 . . . . . . . . 5968 1 504 . 1 1 41 41 ARG C C 13 178.200 . . 1 . . . . . . . . 5968 1 505 . 1 1 42 42 VAL N N 15 117.400 . . 1 . . . . . . . . 5968 1 506 . 1 1 42 42 VAL H H 1 8.020 . . 1 . . . . . . . . 5968 1 507 . 1 1 42 42 VAL CA C 13 65.000 . . 1 . . . . . . . . 5968 1 508 . 1 1 42 42 VAL HA H 1 3.320 . . 1 . . . . . . . . 5968 1 509 . 1 1 42 42 VAL CB C 13 32.400 . . 1 . . . . . . . . 5968 1 510 . 1 1 42 42 VAL HB H 1 1.110 . . 1 . . . . . . . . 5968 1 511 . 1 1 42 42 VAL CG2 C 13 20.400 . . 1 . . . . . . . . 5968 1 512 . 1 1 42 42 VAL HG21 H 1 -0.130 . . 1 . . . . . . . . 5968 1 513 . 1 1 42 42 VAL HG22 H 1 -0.130 . . 1 . . . . . . . . 5968 1 514 . 1 1 42 42 VAL HG23 H 1 -0.130 . . 1 . . . . . . . . 5968 1 515 . 1 1 42 42 VAL CG1 C 13 20.400 . . 1 . . . . . . . . 5968 1 516 . 1 1 42 42 VAL HG11 H 1 -0.480 . . 1 . . . . . . . . 5968 1 517 . 1 1 42 42 VAL HG12 H 1 -0.480 . . 1 . . . . . . . . 5968 1 518 . 1 1 42 42 VAL HG13 H 1 -0.480 . . 1 . . . . . . . . 5968 1 519 . 1 1 42 42 VAL C C 13 177.300 . . 1 . . . . . . . . 5968 1 520 . 1 1 43 43 PHE N N 15 114.600 . . 1 . . . . . . . . 5968 1 521 . 1 1 43 43 PHE H H 1 8.260 . . 1 . . . . . . . . 5968 1 522 . 1 1 43 43 PHE CA C 13 59.000 . . 1 . . . . . . . . 5968 1 523 . 1 1 43 43 PHE HA H 1 4.520 . . 1 . . . . . . . . 5968 1 524 . 1 1 43 43 PHE CB C 13 39.700 . . 1 . . . . . . . . 5968 1 525 . 1 1 43 43 PHE HB3 H 1 2.420 . . 2 . . . . . . . . 5968 1 526 . 1 1 43 43 PHE HB2 H 1 2.990 . . 2 . . . . . . . . 5968 1 527 . 1 1 43 43 PHE HD1 H 1 6.260 . . 1 . . . . . . . . 5968 1 528 . 1 1 43 43 PHE HE1 H 1 6.440 . . 1 . . . . . . . . 5968 1 529 . 1 1 43 43 PHE HZ H 1 6.600 . . 1 . . . . . . . . 5968 1 530 . 1 1 43 43 PHE HE2 H 1 6.440 . . 1 . . . . . . . . 5968 1 531 . 1 1 43 43 PHE HD2 H 1 6.260 . . 1 . . . . . . . . 5968 1 532 . 1 1 43 43 PHE C C 13 172.700 . . 1 . . . . . . . . 5968 1 533 . 1 1 44 44 ALA N N 15 120.000 . . 1 . . . . . . . . 5968 1 534 . 1 1 44 44 ALA H H 1 8.040 . . 1 . . . . . . . . 5968 1 535 . 1 1 44 44 ALA CA C 13 53.100 . . 1 . . . . . . . . 5968 1 536 . 1 1 44 44 ALA HA H 1 4.350 . . 1 . . . . . . . . 5968 1 537 . 1 1 44 44 ALA CB C 13 16.600 . . 1 . . . . . . . . 5968 1 538 . 1 1 44 44 ALA HB1 H 1 1.480 . . 1 . . . . . . . . 5968 1 539 . 1 1 44 44 ALA HB2 H 1 1.480 . . 1 . . . . . . . . 5968 1 540 . 1 1 44 44 ALA HB3 H 1 1.480 . . 1 . . . . . . . . 5968 1 541 . 1 1 44 44 ALA C C 13 173.600 . . 1 . . . . . . . . 5968 1 542 . 1 1 45 45 MET N N 15 111.300 . . 1 . . . . . . . . 5968 1 543 . 1 1 45 45 MET H H 1 7.600 . . 1 . . . . . . . . 5968 1 544 . 1 1 45 45 MET CA C 13 54.300 . . 1 . . . . . . . . 5968 1 545 . 1 1 45 45 MET HA H 1 4.750 . . 1 . . . . . . . . 5968 1 546 . 1 1 45 45 MET CB C 13 34.900 . . 1 . . . . . . . . 5968 1 547 . 1 1 45 45 MET HB3 H 1 2.520 . . 2 . . . . . . . . 5968 1 548 . 1 1 45 45 MET HB2 H 1 2.140 . . 2 . . . . . . . . 5968 1 549 . 1 1 45 45 MET CG C 13 29.400 . . 1 . . . . . . . . 5968 1 550 . 1 1 45 45 MET HG3 H 1 2.700 . . 2 . . . . . . . . 5968 1 551 . 1 1 45 45 MET HG2 H 1 2.460 . . 2 . . . . . . . . 5968 1 552 . 1 1 45 45 MET CE C 13 16.600 . . 1 . . . . . . . . 5968 1 553 . 1 1 45 45 MET HE1 H 1 2.210 . . 1 . . . . . . . . 5968 1 554 . 1 1 45 45 MET HE2 H 1 2.210 . . 1 . . . . . . . . 5968 1 555 . 1 1 45 45 MET HE3 H 1 2.210 . . 1 . . . . . . . . 5968 1 556 . 1 1 45 45 MET C C 13 168.200 . . 1 . . . . . . . . 5968 1 557 . 1 1 46 46 SER N N 15 114.200 . . 1 . . . . . . . . 5968 1 558 . 1 1 46 46 SER H H 1 8.720 . . 1 . . . . . . . . 5968 1 559 . 1 1 46 46 SER CA C 13 56.100 . . 1 . . . . . . . . 5968 1 560 . 1 1 46 46 SER HA H 1 4.930 . . 1 . . . . . . . . 5968 1 561 . 1 1 46 46 SER CB C 13 63.800 . . 1 . . . . . . . . 5968 1 562 . 1 1 46 46 SER HB3 H 1 4.010 . . 1 . . . . . . . . 5968 1 563 . 1 1 46 46 SER HB2 H 1 4.410 . . 1 . . . . . . . . 5968 1 564 . 1 1 46 46 SER C C 13 170.700 . . 1 . . . . . . . . 5968 1 565 . 1 1 47 47 PRO CA C 13 65.600 . . 1 . . . . . . . . 5968 1 566 . 1 1 47 47 PRO HA H 1 3.540 . . 1 . . . . . . . . 5968 1 567 . 1 1 47 47 PRO CB C 13 31.000 . . 1 . . . . . . . . 5968 1 568 . 1 1 47 47 PRO HB3 H 1 1.510 . . 2 . . . . . . . . 5968 1 569 . 1 1 47 47 PRO CG C 13 26.900 . . 1 . . . . . . . . 5968 1 570 . 1 1 47 47 PRO HG3 H 1 0.590 . . 2 . . . . . . . . 5968 1 571 . 1 1 47 47 PRO HG2 H 1 1.760 . . 2 . . . . . . . . 5968 1 572 . 1 1 47 47 PRO CD C 13 50.250 . . 1 . . . . . . . . 5968 1 573 . 1 1 47 47 PRO HD3 H 1 3.530 . . 2 . . . . . . . . 5968 1 574 . 1 1 47 47 PRO HD2 H 1 3.740 . . 2 . . . . . . . . 5968 1 575 . 1 1 47 47 PRO C C 13 182.300 . . 1 . . . . . . . . 5968 1 576 . 1 1 48 48 GLU N N 15 118.700 . . 1 . . . . . . . . 5968 1 577 . 1 1 48 48 GLU H H 1 8.440 . . 1 . . . . . . . . 5968 1 578 . 1 1 48 48 GLU CA C 13 59.700 . . 1 . . . . . . . . 5968 1 579 . 1 1 48 48 GLU HA H 1 3.950 . . 1 . . . . . . . . 5968 1 580 . 1 1 48 48 GLU CB C 13 28.900 . . 1 . . . . . . . . 5968 1 581 . 1 1 48 48 GLU HB3 H 1 1.880 . . 1 . . . . . . . . 5968 1 582 . 1 1 48 48 GLU HB2 H 1 2.050 . . 1 . . . . . . . . 5968 1 583 . 1 1 48 48 GLU CG C 13 34.000 . . 1 . . . . . . . . 5968 1 584 . 1 1 48 48 GLU HG3 H 1 2.290 . . 2 . . . . . . . . 5968 1 585 . 1 1 48 48 GLU HG2 H 1 2.190 . . 2 . . . . . . . . 5968 1 586 . 1 1 48 48 GLU C C 13 181.300 . . 1 . . . . . . . . 5968 1 587 . 1 1 49 49 GLU N N 15 120.200 . . 1 . . . . . . . . 5968 1 588 . 1 1 49 49 GLU H H 1 7.700 . . 1 . . . . . . . . 5968 1 589 . 1 1 49 49 GLU CA C 13 59.100 . . 1 . . . . . . . . 5968 1 590 . 1 1 49 49 GLU HA H 1 3.870 . . 1 . . . . . . . . 5968 1 591 . 1 1 49 49 GLU CB C 13 29.900 . . 1 . . . . . . . . 5968 1 592 . 1 1 49 49 GLU HB3 H 1 2.240 . . 1 . . . . . . . . 5968 1 593 . 1 1 49 49 GLU HB2 H 1 2.100 . . 1 . . . . . . . . 5968 1 594 . 1 1 49 49 GLU CG C 13 36.900 . . 1 . . . . . . . . 5968 1 595 . 1 1 49 49 GLU HG3 H 1 2.380 . . 2 . . . . . . . . 5968 1 596 . 1 1 49 49 GLU C C 13 182.000 . . 1 . . . . . . . . 5968 1 597 . 1 1 50 50 PHE N N 15 122.200 . . 1 . . . . . . . . 5968 1 598 . 1 1 50 50 PHE H H 1 8.440 . . 1 . . . . . . . . 5968 1 599 . 1 1 50 50 PHE CA C 13 61.100 . . 1 . . . . . . . . 5968 1 600 . 1 1 50 50 PHE HA H 1 4.190 . . 1 . . . . . . . . 5968 1 601 . 1 1 50 50 PHE CB C 13 40.300 . . 1 . . . . . . . . 5968 1 602 . 1 1 50 50 PHE HB3 H 1 3.130 . . 2 . . . . . . . . 5968 1 603 . 1 1 50 50 PHE HB2 H 1 3.020 . . 2 . . . . . . . . 5968 1 604 . 1 1 50 50 PHE HD1 H 1 7.090 . . 1 . . . . . . . . 5968 1 605 . 1 1 50 50 PHE HE1 H 1 6.960 . . 1 . . . . . . . . 5968 1 606 . 1 1 50 50 PHE HZ H 1 6.760 . . 1 . . . . . . . . 5968 1 607 . 1 1 50 50 PHE HE2 H 1 6.960 . . 1 . . . . . . . . 5968 1 608 . 1 1 50 50 PHE HD2 H 1 7.090 . . 1 . . . . . . . . 5968 1 609 . 1 1 50 50 PHE C C 13 176.900 . . 1 . . . . . . . . 5968 1 610 . 1 1 51 51 GLY N N 15 101.500 . . 1 . . . . . . . . 5968 1 611 . 1 1 51 51 GLY H H 1 8.040 . . 1 . . . . . . . . 5968 1 612 . 1 1 51 51 GLY CA C 13 46.200 . . 1 . . . . . . . . 5968 1 613 . 1 1 51 51 GLY HA3 H 1 3.800 . . 2 . . . . . . . . 5968 1 614 . 1 1 51 51 GLY C C 13 171.400 . . 1 . . . . . . . . 5968 1 615 . 1 1 52 52 LYS N N 15 116.800 . . 1 . . . . . . . . 5968 1 616 . 1 1 52 52 LYS H H 1 7.030 . . 1 . . . . . . . . 5968 1 617 . 1 1 52 52 LYS CA C 13 56.400 . . 1 . . . . . . . . 5968 1 618 . 1 1 52 52 LYS HA H 1 4.190 . . 1 . . . . . . . . 5968 1 619 . 1 1 52 52 LYS CB C 13 33.300 . . 1 . . . . . . . . 5968 1 620 . 1 1 52 52 LYS HB3 H 1 1.750 . . 2 . . . . . . . . 5968 1 621 . 1 1 52 52 LYS HB2 H 1 1.960 . . 2 . . . . . . . . 5968 1 622 . 1 1 52 52 LYS CG C 13 25.200 . . 1 . . . . . . . . 5968 1 623 . 1 1 52 52 LYS HG3 H 1 1.430 . . 2 . . . . . . . . 5968 1 624 . 1 1 52 52 LYS HG2 H 1 1.640 . . 2 . . . . . . . . 5968 1 625 . 1 1 52 52 LYS CD C 13 29.400 . . 1 . . . . . . . . 5968 1 626 . 1 1 52 52 LYS HD3 H 1 1.640 . . 2 . . . . . . . . 5968 1 627 . 1 1 52 52 LYS CE C 13 42.200 . . 1 . . . . . . . . 5968 1 628 . 1 1 52 52 LYS HE3 H 1 2.890 . . 2 . . . . . . . . 5968 1 629 . 1 1 52 52 LYS C C 13 177.700 . . 1 . . . . . . . . 5968 1 630 . 1 1 53 53 LEU N N 15 120.100 . . 1 . . . . . . . . 5968 1 631 . 1 1 53 53 LEU H H 1 7.260 . . 1 . . . . . . . . 5968 1 632 . 1 1 53 53 LEU CA C 13 54.200 . . 1 . . . . . . . . 5968 1 633 . 1 1 53 53 LEU HA H 1 4.090 . . 1 . . . . . . . . 5968 1 634 . 1 1 53 53 LEU CB C 13 42.600 . . 1 . . . . . . . . 5968 1 635 . 1 1 53 53 LEU HB3 H 1 1.640 . . 1 . . . . . . . . 5968 1 636 . 1 1 53 53 LEU HB2 H 1 0.900 . . 1 . . . . . . . . 5968 1 637 . 1 1 53 53 LEU CG C 13 25.700 . . 1 . . . . . . . . 5968 1 638 . 1 1 53 53 LEU HG H 1 1.810 . . 1 . . . . . . . . 5968 1 639 . 1 1 53 53 LEU CD1 C 13 26.400 . . 1 . . . . . . . . 5968 1 640 . 1 1 53 53 LEU HD11 H 1 0.560 . . 1 . . . . . . . . 5968 1 641 . 1 1 53 53 LEU HD12 H 1 0.560 . . 1 . . . . . . . . 5968 1 642 . 1 1 53 53 LEU HD13 H 1 0.560 . . 1 . . . . . . . . 5968 1 643 . 1 1 53 53 LEU CD2 C 13 21.900 . . 1 . . . . . . . . 5968 1 644 . 1 1 53 53 LEU HD21 H 1 0.700 . . 1 . . . . . . . . 5968 1 645 . 1 1 53 53 LEU HD22 H 1 0.700 . . 1 . . . . . . . . 5968 1 646 . 1 1 53 53 LEU HD23 H 1 0.700 . . 1 . . . . . . . . 5968 1 647 . 1 1 53 53 LEU C C 13 176.400 . . 1 . . . . . . . . 5968 1 648 . 1 1 54 54 ALA N N 15 123.800 . . 1 . . . . . . . . 5968 1 649 . 1 1 54 54 ALA H H 1 8.290 . . 1 . . . . . . . . 5968 1 650 . 1 1 54 54 ALA CA C 13 51.600 . . 1 . . . . . . . . 5968 1 651 . 1 1 54 54 ALA HA H 1 4.130 . . 1 . . . . . . . . 5968 1 652 . 1 1 54 54 ALA CB C 13 19.200 . . 1 . . . . . . . . 5968 1 653 . 1 1 54 54 ALA HB1 H 1 1.190 . . 1 . . . . . . . . 5968 1 654 . 1 1 54 54 ALA HB2 H 1 1.190 . . 1 . . . . . . . . 5968 1 655 . 1 1 54 54 ALA HB3 H 1 1.190 . . 1 . . . . . . . . 5968 1 656 . 1 1 54 54 ALA C C 13 179.600 . . 1 . . . . . . . . 5968 1 657 . 1 1 55 55 LEU N N 15 124.600 . . 1 . . . . . . . . 5968 1 658 . 1 1 55 55 LEU H H 1 8.850 . . 1 . . . . . . . . 5968 1 659 . 1 1 55 55 LEU CA C 13 58.800 . . 1 . . . . . . . . 5968 1 660 . 1 1 55 55 LEU HA H 1 3.730 . . 1 . . . . . . . . 5968 1 661 . 1 1 55 55 LEU CB C 13 41.300 . . 1 . . . . . . . . 5968 1 662 . 1 1 55 55 LEU HB3 H 1 1.920 . . 2 . . . . . . . . 5968 1 663 . 1 1 55 55 LEU HB2 H 1 1.600 . . 2 . . . . . . . . 5968 1 664 . 1 1 55 55 LEU CG C 13 27.000 . . 1 . . . . . . . . 5968 1 665 . 1 1 55 55 LEU HG H 1 1.600 . . 1 . . . . . . . . 5968 1 666 . 1 1 55 55 LEU CD1 C 13 23.200 . . 1 . . . . . . . . 5968 1 667 . 1 1 55 55 LEU HD11 H 1 0.970 . . 1 . . . . . . . . 5968 1 668 . 1 1 55 55 LEU HD12 H 1 0.970 . . 1 . . . . . . . . 5968 1 669 . 1 1 55 55 LEU HD13 H 1 0.970 . . 1 . . . . . . . . 5968 1 670 . 1 1 55 55 LEU CD2 C 13 25.600 . . 1 . . . . . . . . 5968 1 671 . 1 1 55 55 LEU HD21 H 1 1.000 . . 1 . . . . . . . . 5968 1 672 . 1 1 55 55 LEU HD22 H 1 1.000 . . 1 . . . . . . . . 5968 1 673 . 1 1 55 55 LEU HD23 H 1 1.000 . . 1 . . . . . . . . 5968 1 674 . 1 1 55 55 LEU C C 13 178.900 . . 1 . . . . . . . . 5968 1 675 . 1 1 56 56 TRP N N 15 114.100 . . 1 . . . . . . . . 5968 1 676 . 1 1 56 56 TRP H H 1 8.180 . . 1 . . . . . . . . 5968 1 677 . 1 1 56 56 TRP CA C 13 59.300 . . 1 . . . . . . . . 5968 1 678 . 1 1 56 56 TRP HA H 1 4.380 . . 1 . . . . . . . . 5968 1 679 . 1 1 56 56 TRP CB C 13 26.900 . . 1 . . . . . . . . 5968 1 680 . 1 1 56 56 TRP HB3 H 1 3.260 . . 2 . . . . . . . . 5968 1 681 . 1 1 56 56 TRP HB2 H 1 3.520 . . 2 . . . . . . . . 5968 1 682 . 1 1 56 56 TRP HD1 H 1 7.530 . . 1 . . . . . . . . 5968 1 683 . 1 1 56 56 TRP NE1 N 15 130.000 . . 1 . . . . . . . . 5968 1 684 . 1 1 56 56 TRP HE1 H 1 10.410 . . 1 . . . . . . . . 5968 1 685 . 1 1 56 56 TRP HZ2 H 1 7.520 . . 3 . . . . . . . . 5968 1 686 . 1 1 56 56 TRP HH2 H 1 7.270 . . 1 . . . . . . . . 5968 1 687 . 1 1 56 56 TRP HZ3 H 1 7.210 . . 3 . . . . . . . . 5968 1 688 . 1 1 56 56 TRP HE3 H 1 7.380 . . 3 . . . . . . . . 5968 1 689 . 1 1 56 56 TRP C C 13 179.000 . . 1 . . . . . . . . 5968 1 690 . 1 1 57 57 LYS N N 15 125.000 . . 1 . . . . . . . . 5968 1 691 . 1 1 57 57 LYS H H 1 6.010 . . 1 . . . . . . . . 5968 1 692 . 1 1 57 57 LYS CA C 13 57.300 . . 1 . . . . . . . . 5968 1 693 . 1 1 57 57 LYS HA H 1 3.600 . . 1 . . . . . . . . 5968 1 694 . 1 1 57 57 LYS CB C 13 30.900 . . 1 . . . . . . . . 5968 1 695 . 1 1 57 57 LYS HB3 H 1 1.390 . . 2 . . . . . . . . 5968 1 696 . 1 1 57 57 LYS HB2 H 1 0.250 . . 2 . . . . . . . . 5968 1 697 . 1 1 57 57 LYS CG C 13 24.400 . . 1 . . . . . . . . 5968 1 698 . 1 1 57 57 LYS HG3 H 1 0.750 . . 2 . . . . . . . . 5968 1 699 . 1 1 57 57 LYS HG2 H 1 1.020 . . 2 . . . . . . . . 5968 1 700 . 1 1 57 57 LYS CD C 13 28.400 . . 1 . . . . . . . . 5968 1 701 . 1 1 57 57 LYS HD3 H 1 1.550 . . 2 . . . . . . . . 5968 1 702 . 1 1 57 57 LYS HD2 H 1 1.390 . . 2 . . . . . . . . 5968 1 703 . 1 1 57 57 LYS CE C 13 42.300 . . 1 . . . . . . . . 5968 1 704 . 1 1 57 57 LYS HE3 H 1 2.700 . . 2 . . . . . . . . 5968 1 705 . 1 1 57 57 LYS HE2 H 1 2.820 . . 2 . . . . . . . . 5968 1 706 . 1 1 57 57 LYS C C 13 178.900 . . 1 . . . . . . . . 5968 1 707 . 1 1 58 58 ARG N N 15 120.000 . . 1 . . . . . . . . 5968 1 708 . 1 1 58 58 ARG H H 1 7.870 . . 1 . . . . . . . . 5968 1 709 . 1 1 58 58 ARG CA C 13 60.500 . . 1 . . . . . . . . 5968 1 710 . 1 1 58 58 ARG HA H 1 3.390 . . 1 . . . . . . . . 5968 1 711 . 1 1 58 58 ARG CB C 13 30.400 . . 1 . . . . . . . . 5968 1 712 . 1 1 58 58 ARG HB3 H 1 1.750 . . 1 . . . . . . . . 5968 1 713 . 1 1 58 58 ARG HB2 H 1 1.460 . . 1 . . . . . . . . 5968 1 714 . 1 1 58 58 ARG CG C 13 28.700 . . 1 . . . . . . . . 5968 1 715 . 1 1 58 58 ARG HG3 H 1 0.950 . . 2 . . . . . . . . 5968 1 716 . 1 1 58 58 ARG HG2 H 1 -0.110 . . 2 . . . . . . . . 5968 1 717 . 1 1 58 58 ARG CD C 13 44.900 . . 1 . . . . . . . . 5968 1 718 . 1 1 58 58 ARG HD3 H 1 3.000 . . 2 . . . . . . . . 5968 1 719 . 1 1 58 58 ARG HD2 H 1 2.640 . . 2 . . . . . . . . 5968 1 720 . 1 1 58 58 ARG NE N 15 84.100 . . 1 . . . . . . . . 5968 1 721 . 1 1 58 58 ARG HE H 1 6.590 . . 1 . . . . . . . . 5968 1 722 . 1 1 58 58 ARG C C 13 181.300 . . 1 . . . . . . . . 5968 1 723 . 1 1 59 59 ASN N N 15 116.600 . . 1 . . . . . . . . 5968 1 724 . 1 1 59 59 ASN H H 1 8.530 . . 1 . . . . . . . . 5968 1 725 . 1 1 59 59 ASN CA C 13 55.800 . . 1 . . . . . . . . 5968 1 726 . 1 1 59 59 ASN HA H 1 4.560 . . 1 . . . . . . . . 5968 1 727 . 1 1 59 59 ASN CB C 13 37.300 . . 1 . . . . . . . . 5968 1 728 . 1 1 59 59 ASN HB3 H 1 2.490 . . 1 . . . . . . . . 5968 1 729 . 1 1 59 59 ASN HB2 H 1 2.890 . . 1 . . . . . . . . 5968 1 730 . 1 1 59 59 ASN CG C 13 170.700 . . 1 . . . . . . . . 5968 1 731 . 1 1 59 59 ASN ND2 N 15 109.300 . . 1 . . . . . . . . 5968 1 732 . 1 1 59 59 ASN HD21 H 1 7.730 . . 2 . . . . . . . . 5968 1 733 . 1 1 59 59 ASN HD22 H 1 6.960 . . 2 . . . . . . . . 5968 1 734 . 1 1 59 59 ASN C C 13 178.300 . . 1 . . . . . . . . 5968 1 735 . 1 1 60 60 GLU N N 15 122.800 . . 1 . . . . . . . . 5968 1 736 . 1 1 60 60 GLU H H 1 7.940 . . 1 . . . . . . . . 5968 1 737 . 1 1 60 60 GLU CA C 13 60.100 . . 1 . . . . . . . . 5968 1 738 . 1 1 60 60 GLU HA H 1 4.050 . . 1 . . . . . . . . 5968 1 739 . 1 1 60 60 GLU CB C 13 29.900 . . 1 . . . . . . . . 5968 1 740 . 1 1 60 60 GLU HB3 H 1 2.320 . . 2 . . . . . . . . 5968 1 741 . 1 1 60 60 GLU CG C 13 36.400 . . 1 . . . . . . . . 5968 1 742 . 1 1 60 60 GLU HG3 H 1 2.540 . . 2 . . . . . . . . 5968 1 743 . 1 1 60 60 GLU C C 13 182.700 . . 1 . . . . . . . . 5968 1 744 . 1 1 61 61 LEU N N 15 119.900 . . 1 . . . . . . . . 5968 1 745 . 1 1 61 61 LEU H H 1 8.400 . . 1 . . . . . . . . 5968 1 746 . 1 1 61 61 LEU CA C 13 58.100 . . 1 . . . . . . . . 5968 1 747 . 1 1 61 61 LEU HA H 1 4.230 . . 1 . . . . . . . . 5968 1 748 . 1 1 61 61 LEU CB C 13 42.000 . . 1 . . . . . . . . 5968 1 749 . 1 1 61 61 LEU HB3 H 1 2.300 . . 1 . . . . . . . . 5968 1 750 . 1 1 61 61 LEU HB2 H 1 1.760 . . 1 . . . . . . . . 5968 1 751 . 1 1 61 61 LEU CG C 13 27.100 . . 1 . . . . . . . . 5968 1 752 . 1 1 61 61 LEU HG H 1 2.000 . . 1 . . . . . . . . 5968 1 753 . 1 1 61 61 LEU CD1 C 13 26.400 . . 1 . . . . . . . . 5968 1 754 . 1 1 61 61 LEU HD11 H 1 0.980 . . 1 . . . . . . . . 5968 1 755 . 1 1 61 61 LEU HD12 H 1 0.980 . . 1 . . . . . . . . 5968 1 756 . 1 1 61 61 LEU HD13 H 1 0.980 . . 1 . . . . . . . . 5968 1 757 . 1 1 61 61 LEU CD2 C 13 22.400 . . 1 . . . . . . . . 5968 1 758 . 1 1 61 61 LEU HD21 H 1 1.050 . . 1 . . . . . . . . 5968 1 759 . 1 1 61 61 LEU HD22 H 1 1.050 . . 1 . . . . . . . . 5968 1 760 . 1 1 61 61 LEU HD23 H 1 1.050 . . 1 . . . . . . . . 5968 1 761 . 1 1 61 61 LEU C C 13 185.500 . . 1 . . . . . . . . 5968 1 762 . 1 1 62 62 LYS N N 15 119.800 . . 1 . . . . . . . . 5968 1 763 . 1 1 62 62 LYS H H 1 8.970 . . 1 . . . . . . . . 5968 1 764 . 1 1 62 62 LYS CA C 13 61.300 . . 1 . . . . . . . . 5968 1 765 . 1 1 62 62 LYS HA H 1 4.050 . . 1 . . . . . . . . 5968 1 766 . 1 1 62 62 LYS CB C 13 31.900 . . 1 . . . . . . . . 5968 1 767 . 1 1 62 62 LYS HB3 H 1 1.840 . . 1 . . . . . . . . 5968 1 768 . 1 1 62 62 LYS HB2 H 1 2.140 . . 1 . . . . . . . . 5968 1 769 . 1 1 62 62 LYS HG3 H 1 0.980 . . 2 . . . . . . . . 5968 1 770 . 1 1 62 62 LYS CD C 13 28.400 . . 1 . . . . . . . . 5968 1 771 . 1 1 62 62 LYS HD3 H 1 1.810 . . 2 . . . . . . . . 5968 1 772 . 1 1 62 62 LYS HD2 H 1 2.000 . . 2 . . . . . . . . 5968 1 773 . 1 1 62 62 LYS CE C 13 43.100 . . 1 . . . . . . . . 5968 1 774 . 1 1 62 62 LYS HE3 H 1 2.930 . . 2 . . . . . . . . 5968 1 775 . 1 1 62 62 LYS HE2 H 1 3.130 . . 2 . . . . . . . . 5968 1 776 . 1 1 62 62 LYS C C 13 180.300 . . 1 . . . . . . . . 5968 1 777 . 1 1 63 63 LYS N N 15 122.200 . . 1 . . . . . . . . 5968 1 778 . 1 1 63 63 LYS H H 1 8.820 . . 1 . . . . . . . . 5968 1 779 . 1 1 63 63 LYS CA C 13 60.400 . . 1 . . . . . . . . 5968 1 780 . 1 1 63 63 LYS HA H 1 4.250 . . 1 . . . . . . . . 5968 1 781 . 1 1 63 63 LYS CB C 13 32.400 . . 1 . . . . . . . . 5968 1 782 . 1 1 63 63 LYS HB3 H 1 2.020 . . 2 . . . . . . . . 5968 1 783 . 1 1 63 63 LYS HB2 H 1 1.940 . . 2 . . . . . . . . 5968 1 784 . 1 1 63 63 LYS CG C 13 26.400 . . 1 . . . . . . . . 5968 1 785 . 1 1 63 63 LYS HG2 H 1 1.310 . . 2 . . . . . . . . 5968 1 786 . 1 1 63 63 LYS CD C 13 29.700 . . 1 . . . . . . . . 5968 1 787 . 1 1 63 63 LYS HD3 H 1 1.540 . . 2 . . . . . . . . 5968 1 788 . 1 1 63 63 LYS CE C 13 41.800 . . 1 . . . . . . . . 5968 1 789 . 1 1 63 63 LYS HE3 H 1 2.400 . . 2 . . . . . . . . 5968 1 790 . 1 1 63 63 LYS HE2 H 1 2.500 . . 2 . . . . . . . . 5968 1 791 . 1 1 63 63 LYS C C 13 185.000 . . 1 . . . . . . . . 5968 1 792 . 1 1 64 64 LYS N N 15 121.400 . . 1 . . . . . . . . 5968 1 793 . 1 1 64 64 LYS H H 1 7.940 . . 1 . . . . . . . . 5968 1 794 . 1 1 64 64 LYS CA C 13 59.300 . . 1 . . . . . . . . 5968 1 795 . 1 1 64 64 LYS HA H 1 4.150 . . 1 . . . . . . . . 5968 1 796 . 1 1 64 64 LYS CB C 13 32.100 . . 1 . . . . . . . . 5968 1 797 . 1 1 64 64 LYS HB3 H 1 2.040 . . 2 . . . . . . . . 5968 1 798 . 1 1 64 64 LYS CG C 13 25.200 . . 1 . . . . . . . . 5968 1 799 . 1 1 64 64 LYS HG3 H 1 1.550 . . 2 . . . . . . . . 5968 1 800 . 1 1 64 64 LYS HG2 H 1 1.680 . . 2 . . . . . . . . 5968 1 801 . 1 1 64 64 LYS CD C 13 29.400 . . 1 . . . . . . . . 5968 1 802 . 1 1 64 64 LYS HD3 H 1 1.750 . . 2 . . . . . . . . 5968 1 803 . 1 1 64 64 LYS CE C 13 42.200 . . 1 . . . . . . . . 5968 1 804 . 1 1 64 64 LYS HE3 H 1 3.040 . . 2 . . . . . . . . 5968 1 805 . 1 1 64 64 LYS C C 13 177.300 . . 1 . . . . . . . . 5968 1 806 . 1 1 65 65 ALA N N 15 118.600 . . 1 . . . . . . . . 5968 1 807 . 1 1 65 65 ALA H H 1 7.460 . . 1 . . . . . . . . 5968 1 808 . 1 1 65 65 ALA CA C 13 51.300 . . 1 . . . . . . . . 5968 1 809 . 1 1 65 65 ALA HA H 1 4.460 . . 1 . . . . . . . . 5968 1 810 . 1 1 65 65 ALA CB C 13 20.000 . . 1 . . . . . . . . 5968 1 811 . 1 1 65 65 ALA HB1 H 1 1.180 . . 1 . . . . . . . . 5968 1 812 . 1 1 65 65 ALA HB2 H 1 1.180 . . 1 . . . . . . . . 5968 1 813 . 1 1 65 65 ALA HB3 H 1 1.180 . . 1 . . . . . . . . 5968 1 814 . 1 1 65 65 ALA C C 13 176.600 . . 1 . . . . . . . . 5968 1 815 . 1 1 66 66 SER N N 15 113.000 . . 1 . . . . . . . . 5968 1 816 . 1 1 66 66 SER H H 1 8.110 . . 1 . . . . . . . . 5968 1 817 . 1 1 66 66 SER CA C 13 60.000 . . 1 . . . . . . . . 5968 1 818 . 1 1 66 66 SER HA H 1 4.390 . . 1 . . . . . . . . 5968 1 819 . 1 1 66 66 SER CB C 13 63.200 . . 1 . . . . . . . . 5968 1 820 . 1 1 66 66 SER HB3 H 1 3.970 . . 2 . . . . . . . . 5968 1 821 . 1 1 66 66 SER HB2 H 1 3.940 . . 2 . . . . . . . . 5968 1 822 . 1 1 66 66 SER C C 13 168.400 . . 1 . . . . . . . . 5968 1 823 . 1 1 67 67 LEU N N 15 116.000 . . 1 . . . . . . . . 5968 1 824 . 1 1 67 67 LEU H H 1 8.570 . . 1 . . . . . . . . 5968 1 825 . 1 1 67 67 LEU CA C 13 52.600 . . 1 . . . . . . . . 5968 1 826 . 1 1 67 67 LEU HA H 1 4.810 . . 1 . . . . . . . . 5968 1 827 . 1 1 67 67 LEU CB C 13 43.800 . . 1 . . . . . . . . 5968 1 828 . 1 1 67 67 LEU HB3 H 1 1.440 . . 1 . . . . . . . . 5968 1 829 . 1 1 67 67 LEU HB2 H 1 2.100 . . 1 . . . . . . . . 5968 1 830 . 1 1 67 67 LEU CG C 13 25.900 . . 1 . . . . . . . . 5968 1 831 . 1 1 67 67 LEU HG H 1 1.900 . . 1 . . . . . . . . 5968 1 832 . 1 1 67 67 LEU CD1 C 13 27.800 . . 1 . . . . . . . . 5968 1 833 . 1 1 67 67 LEU HD11 H 1 0.980 . . 1 . . . . . . . . 5968 1 834 . 1 1 67 67 LEU HD12 H 1 0.980 . . 1 . . . . . . . . 5968 1 835 . 1 1 67 67 LEU HD13 H 1 0.980 . . 1 . . . . . . . . 5968 1 836 . 1 1 67 67 LEU CD2 C 13 23.400 . . 1 . . . . . . . . 5968 1 837 . 1 1 67 67 LEU HD21 H 1 0.900 . . 1 . . . . . . . . 5968 1 838 . 1 1 67 67 LEU HD22 H 1 0.900 . . 1 . . . . . . . . 5968 1 839 . 1 1 67 67 LEU HD23 H 1 0.900 . . 1 . . . . . . . . 5968 1 840 . 1 1 67 67 LEU C C 13 170.200 . . 1 . . . . . . . . 5968 1 841 . 1 1 68 68 PHE N N 15 125.500 . . 1 . . . . . . . . 5968 1 842 . 1 1 68 68 PHE H H 1 7.680 . . 1 . . . . . . . . 5968 1 843 . 1 1 68 68 PHE CA C 13 60.300 . . 1 . . . . . . . . 5968 1 844 . 1 1 68 68 PHE HA H 1 4.470 . . 1 . . . . . . . . 5968 1 845 . 1 1 68 68 PHE CB C 13 43.100 . . 1 . . . . . . . . 5968 1 846 . 1 1 68 68 PHE HB3 H 1 2.900 . . 2 . . . . . . . . 5968 1 847 . 1 1 68 68 PHE HB2 H 1 2.750 . . 2 . . . . . . . . 5968 1 848 . 1 1 68 68 PHE HD1 H 1 7.280 . . 3 . . . . . . . . 5968 1 849 . 1 1 68 68 PHE HE1 H 1 7.420 . . 3 . . . . . . . . 5968 1 850 . 1 1 68 68 PHE HZ H 1 7.410 . . 1 . . . . . . . . 5968 1 851 . 1 1 68 68 PHE C C 13 181.800 . . 1 . . . . . . . . 5968 1 stop_ save_