data_2030 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2030 _Entry.Title ; Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 H. Kalbitzer . R. . 2030 2 Klaus-Peter Neidig . . . 2030 3 W. Hengstenberg . . . 2030 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2030 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 579 2030 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 5 . . 2010-06-16 . revision BMRB 'Complete natural source information' 2030 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2030 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 2030 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2030 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2030 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2030 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Kalbitzer, H.R., Neidig, Klaus-Peter, Hengstenberg, W., "Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure," Biochemistry 30 (46), 11186-11192 (1991). ; _Citation.Title ; Two-Dimensional 1H NMR Studies on HPr Protein from Staphylococcus aureus: Complete Sequential Assignments and Secondary Structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 30 _Citation.Journal_issue 46 _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 11186 _Citation.Page_last 11192 _Citation.Year 1991 _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 H. Kalbitzer . R. . 2030 1 2 Klaus-Peter Neidig . . . 2030 1 3 W. Hengstenberg . . . 2030 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_phosphocarrier_protein_HPr _Assembly.Sf_category assembly _Assembly.Sf_framecode system_phosphocarrier_protein_HPr _Assembly.Entry_ID 2030 _Assembly.ID 1 _Assembly.Name 'phosphocarrier protein HPr' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'phosphocarrier protein HPr' 1 $phosphocarrier_protein_HPr . . . . . . . . . 2030 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'phosphocarrier protein HPr' system 2030 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_phosphocarrier_protein_HPr _Entity.Sf_category entity _Entity.Sf_framecode phosphocarrier_protein_HPr _Entity.Entry_ID 2030 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'phosphocarrier protein HPr' _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 ; MEQNSYVIIDETGIHARPAT MLVQTASKFDSDIQLEYNGK KVNLKSIMGVMSLGVGKDAE ITIYADGSDESDAIQAISDV LSKEGLT ; _Entity.Polymer_seq_one_letter_code ; MEQNSYVIIDETGIHARPAT MLVQTASKFDSDIQLEYNGK KVNLKSIMGVMSLGVGKDAE ITIYADGSDESDAIQAISDV LSKEGLT ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1KA5 . "Refined Solution Structure Of Histidine Containing Phosphocarrier Protein From Staphyloccocus Aureus" . . . . . 98.85 88 100.00 100.00 3.68e-53 . . . . 2030 1 2 no DBJ BAB42180 . "phophocarrier protein HPR [Staphylococcus aureus subsp. aureus N315]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 3 no DBJ BAB57245 . "phophocarrier protein Hpr [Staphylococcus aureus subsp. aureus Mu50]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 4 no DBJ BAB94830 . "phophocarrier protein HPR [Staphylococcus aureus subsp. aureus MW2]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 5 no DBJ BAE05184 . "phosphocarrier protein Hpr [Staphylococcus haemolyticus JCSC1435]" . . . . . 100.00 88 97.70 98.85 1.33e-52 . . . . 2030 1 6 no DBJ BAF67221 . "histidine-containing phosphocarrier protein [Staphylococcus aureus subsp. aureus str. Newman]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 7 no EMBL CAA63688 . "histidin-containing protein [Staphylococcus aureus]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 8 no EMBL CAG40059 . "histidine-containing phosphocarrier protein (HPr) [Staphylococcus aureus subsp. aureus MRSA252]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 9 no EMBL CAG42792 . "histidine-containing phosphocarrier protein (HPr) [Staphylococcus aureus subsp. aureus MSSA476]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 10 no EMBL CAI80637 . "histidine-containing phosphocarrier protein [Staphylococcus aureus RF122]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 11 no EMBL CAQ49505 . "phosphocarrier protein HPr (Histidine-containing protein) [Staphylococcus aureus subsp. aureus ST398]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 12 no GB AAW37971 . "phosphocarrier protein HPr [Staphylococcus aureus subsp. aureus COL]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 13 no GB ABD21453 . "phosphocarrier protein HPr [Staphylococcus aureus subsp. aureus USA300_FPR3757]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 14 no GB ABD30149 . "phosphocarrier protein hpr, putative [Staphylococcus aureus subsp. aureus NCTC 8325]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 15 no GB ABQ48943 . "Phosphotransferase system, phosphocarrier protein HPr [Staphylococcus aureus subsp. aureus JH9]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 16 no GB ABR52019 . "phosphocarrier, HPr family [Staphylococcus aureus subsp. aureus JH1]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 17 no REF WP_000437472 . "MULTISPECIES: phosphocarrier protein HPr [Bacteria]" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 18 no REF WP_002465252 . "phosphocarrier protein HPr [Staphylococcus simiae]" . . . . . 100.00 88 98.85 100.00 1.38e-53 . . . . 2030 1 19 no REF WP_011276148 . "MULTISPECIES: phosphocarrier protein HPr [Staphylococcus]" . . . . . 100.00 88 97.70 98.85 1.33e-52 . . . . 2030 1 20 no REF WP_031866640 . "phosphocarrier protein HPr [Staphylococcus aureus]" . . . . . 100.00 88 98.85 98.85 3.27e-53 . . . . 2030 1 21 no REF WP_031878792 . "phosphocarrier protein HPr [Staphylococcus aureus]" . . . . . 100.00 88 98.85 100.00 1.51e-53 . . . . 2030 1 22 no SP P0A0E1 . "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 23 no SP P0A0E2 . "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 24 no SP P0A0E3 . "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 25 no SP P99143 . "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 26 no SP Q5HH02 . "RecName: Full=Phosphocarrier protein HPr; AltName: Full=Histidine-containing protein" . . . . . 100.00 88 100.00 100.00 4.91e-54 . . . . 2030 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'phosphocarrier protein HPr' common 2030 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 . MET . 2030 1 2 . GLU . 2030 1 3 . GLN . 2030 1 4 . ASN . 2030 1 5 . SER . 2030 1 6 . TYR . 2030 1 7 . VAL . 2030 1 8 . ILE . 2030 1 9 . ILE . 2030 1 10 . ASP . 2030 1 11 . GLU . 2030 1 12 . THR . 2030 1 13 . GLY . 2030 1 14 . ILE . 2030 1 15 . HIS . 2030 1 16 . ALA . 2030 1 17 . ARG . 2030 1 18 . PRO . 2030 1 19 . ALA . 2030 1 20 . THR . 2030 1 21 . MET . 2030 1 22 . LEU . 2030 1 23 . VAL . 2030 1 24 . GLN . 2030 1 25 . THR . 2030 1 26 . ALA . 2030 1 27 . SER . 2030 1 28 . LYS . 2030 1 29 . PHE . 2030 1 30 . ASP . 2030 1 31 . SER . 2030 1 32 . ASP . 2030 1 33 . ILE . 2030 1 34 . GLN . 2030 1 35 . LEU . 2030 1 36 . GLU . 2030 1 37 . TYR . 2030 1 38 . ASN . 2030 1 39 . GLY . 2030 1 40 . LYS . 2030 1 41 . LYS . 2030 1 42 . VAL . 2030 1 43 . ASN . 2030 1 44 . LEU . 2030 1 45 . LYS . 2030 1 46 . SER . 2030 1 47 . ILE . 2030 1 48 . MET . 2030 1 49 . GLY . 2030 1 50 . VAL . 2030 1 51 . MET . 2030 1 52 . SER . 2030 1 53 . LEU . 2030 1 54 . GLY . 2030 1 55 . VAL . 2030 1 56 . GLY . 2030 1 57 . LYS . 2030 1 58 . ASP . 2030 1 59 . ALA . 2030 1 60 . GLU . 2030 1 61 . ILE . 2030 1 62 . THR . 2030 1 63 . ILE . 2030 1 64 . TYR . 2030 1 65 . ALA . 2030 1 66 . ASP . 2030 1 67 . GLY . 2030 1 68 . SER . 2030 1 69 . ASP . 2030 1 70 . GLU . 2030 1 71 . SER . 2030 1 72 . ASP . 2030 1 73 . ALA . 2030 1 74 . ILE . 2030 1 75 . GLN . 2030 1 76 . ALA . 2030 1 77 . ILE . 2030 1 78 . SER . 2030 1 79 . ASP . 2030 1 80 . VAL . 2030 1 81 . LEU . 2030 1 82 . SER . 2030 1 83 . LYS . 2030 1 84 . GLU . 2030 1 85 . GLY . 2030 1 86 . LEU . 2030 1 87 . THR . 2030 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 . MET 1 1 2030 1 . GLU 2 2 2030 1 . GLN 3 3 2030 1 . ASN 4 4 2030 1 . SER 5 5 2030 1 . TYR 6 6 2030 1 . VAL 7 7 2030 1 . ILE 8 8 2030 1 . ILE 9 9 2030 1 . ASP 10 10 2030 1 . GLU 11 11 2030 1 . THR 12 12 2030 1 . GLY 13 13 2030 1 . ILE 14 14 2030 1 . HIS 15 15 2030 1 . ALA 16 16 2030 1 . ARG 17 17 2030 1 . PRO 18 18 2030 1 . ALA 19 19 2030 1 . THR 20 20 2030 1 . MET 21 21 2030 1 . LEU 22 22 2030 1 . VAL 23 23 2030 1 . GLN 24 24 2030 1 . THR 25 25 2030 1 . ALA 26 26 2030 1 . SER 27 27 2030 1 . LYS 28 28 2030 1 . PHE 29 29 2030 1 . ASP 30 30 2030 1 . SER 31 31 2030 1 . ASP 32 32 2030 1 . ILE 33 33 2030 1 . GLN 34 34 2030 1 . LEU 35 35 2030 1 . GLU 36 36 2030 1 . TYR 37 37 2030 1 . ASN 38 38 2030 1 . GLY 39 39 2030 1 . LYS 40 40 2030 1 . LYS 41 41 2030 1 . VAL 42 42 2030 1 . ASN 43 43 2030 1 . LEU 44 44 2030 1 . LYS 45 45 2030 1 . SER 46 46 2030 1 . ILE 47 47 2030 1 . MET 48 48 2030 1 . GLY 49 49 2030 1 . VAL 50 50 2030 1 . MET 51 51 2030 1 . SER 52 52 2030 1 . LEU 53 53 2030 1 . GLY 54 54 2030 1 . VAL 55 55 2030 1 . GLY 56 56 2030 1 . LYS 57 57 2030 1 . ASP 58 58 2030 1 . ALA 59 59 2030 1 . GLU 60 60 2030 1 . ILE 61 61 2030 1 . THR 62 62 2030 1 . ILE 63 63 2030 1 . TYR 64 64 2030 1 . ALA 65 65 2030 1 . ASP 66 66 2030 1 . GLY 67 67 2030 1 . SER 68 68 2030 1 . ASP 69 69 2030 1 . GLU 70 70 2030 1 . SER 71 71 2030 1 . ASP 72 72 2030 1 . ALA 73 73 2030 1 . ILE 74 74 2030 1 . GLN 75 75 2030 1 . ALA 76 76 2030 1 . ILE 77 77 2030 1 . SER 78 78 2030 1 . ASP 79 79 2030 1 . VAL 80 80 2030 1 . LEU 81 81 2030 1 . SER 82 82 2030 1 . LYS 83 83 2030 1 . GLU 84 84 2030 1 . GLY 85 85 2030 1 . LEU 86 86 2030 1 . THR 87 87 2030 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 2030 _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 $phosphocarrier_protein_HPr . 1280 organism . 'Staphylococcus aureus' . . . Bacteria . Staphylococcus aureus generic . . . . . . . . . . . . . . . . . . . . 2030 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 2030 _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 $phosphocarrier_protein_HPr . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2030 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2030 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2030 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.8 . na 2030 1 temperature 304 . K 2030 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 2030 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 2030 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 2030 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 2030 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2030 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2030 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2030 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2030 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2030 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 MET HA H 1 4.71 . . 1 . . . . . . . . 2030 1 2 . 1 1 1 1 MET HB2 H 1 2.12 . . 2 . . . . . . . . 2030 1 3 . 1 1 1 1 MET HB3 H 1 2.18 . . 2 . . . . . . . . 2030 1 4 . 1 1 1 1 MET HG2 H 1 2.51 . . 2 . . . . . . . . 2030 1 5 . 1 1 1 1 MET HG3 H 1 2.61 . . 2 . . . . . . . . 2030 1 6 . 1 1 1 1 MET HE1 H 1 2.06 . . 1 . . . . . . . . 2030 1 7 . 1 1 1 1 MET HE2 H 1 2.06 . . 1 . . . . . . . . 2030 1 8 . 1 1 1 1 MET HE3 H 1 2.06 . . 1 . . . . . . . . 2030 1 9 . 1 1 2 2 GLU H H 1 9.35 . . 1 . . . . . . . . 2030 1 10 . 1 1 2 2 GLU HA H 1 4.73 . . 1 . . . . . . . . 2030 1 11 . 1 1 2 2 GLU HB2 H 1 2.01 . . 2 . . . . . . . . 2030 1 12 . 1 1 2 2 GLU HB3 H 1 1.64 . . 2 . . . . . . . . 2030 1 13 . 1 1 2 2 GLU HG2 H 1 2.14 . . 2 . . . . . . . . 2030 1 14 . 1 1 2 2 GLU HG3 H 1 2.26 . . 2 . . . . . . . . 2030 1 15 . 1 1 3 3 GLN H H 1 8.61 . . 1 . . . . . . . . 2030 1 16 . 1 1 3 3 GLN HA H 1 5.66 . . 1 . . . . . . . . 2030 1 17 . 1 1 3 3 GLN HB2 H 1 1.49 . . 2 . . . . . . . . 2030 1 18 . 1 1 3 3 GLN HB3 H 1 1.89 . . 2 . . . . . . . . 2030 1 19 . 1 1 3 3 GLN HG2 H 1 2.02 . . 1 . . . . . . . . 2030 1 20 . 1 1 3 3 GLN HG3 H 1 2.02 . . 1 . . . . . . . . 2030 1 21 . 1 1 3 3 GLN HE21 H 1 6.7 . . 2 . . . . . . . . 2030 1 22 . 1 1 3 3 GLN HE22 H 1 7.3 . . 2 . . . . . . . . 2030 1 23 . 1 1 4 4 ASN H H 1 8.53 . . 1 . . . . . . . . 2030 1 24 . 1 1 4 4 ASN HA H 1 4.75 . . 1 . . . . . . . . 2030 1 25 . 1 1 4 4 ASN HB2 H 1 2.42 . . 2 . . . . . . . . 2030 1 26 . 1 1 4 4 ASN HB3 H 1 2.5 . . 2 . . . . . . . . 2030 1 27 . 1 1 4 4 ASN HD21 H 1 6.18 . . 2 . . . . . . . . 2030 1 28 . 1 1 4 4 ASN HD22 H 1 6.77 . . 2 . . . . . . . . 2030 1 29 . 1 1 5 5 SER H H 1 7.87 . . 1 . . . . . . . . 2030 1 30 . 1 1 5 5 SER HA H 1 5.55 . . 1 . . . . . . . . 2030 1 31 . 1 1 5 5 SER HB2 H 1 3.48 . . 2 . . . . . . . . 2030 1 32 . 1 1 5 5 SER HB3 H 1 3.86 . . 2 . . . . . . . . 2030 1 33 . 1 1 6 6 TYR H H 1 8.87 . . 1 . . . . . . . . 2030 1 34 . 1 1 6 6 TYR HA H 1 4.82 . . 1 . . . . . . . . 2030 1 35 . 1 1 6 6 TYR HB2 H 1 2.25 . . 2 . . . . . . . . 2030 1 36 . 1 1 6 6 TYR HB3 H 1 2.98 . . 2 . . . . . . . . 2030 1 37 . 1 1 6 6 TYR HD1 H 1 6.86 . . 1 . . . . . . . . 2030 1 38 . 1 1 6 6 TYR HD2 H 1 6.86 . . 1 . . . . . . . . 2030 1 39 . 1 1 6 6 TYR HE1 H 1 6.53 . . 1 . . . . . . . . 2030 1 40 . 1 1 6 6 TYR HE2 H 1 6.53 . . 1 . . . . . . . . 2030 1 41 . 1 1 7 7 VAL H H 1 8.23 . . 1 . . . . . . . . 2030 1 42 . 1 1 7 7 VAL HA H 1 4.91 . . 1 . . . . . . . . 2030 1 43 . 1 1 7 7 VAL HB H 1 1.84 . . 1 . . . . . . . . 2030 1 44 . 1 1 7 7 VAL HG11 H 1 .76 . . 2 . . . . . . . . 2030 1 45 . 1 1 7 7 VAL HG12 H 1 .76 . . 2 . . . . . . . . 2030 1 46 . 1 1 7 7 VAL HG13 H 1 .76 . . 2 . . . . . . . . 2030 1 47 . 1 1 7 7 VAL HG21 H 1 .92 . . 2 . . . . . . . . 2030 1 48 . 1 1 7 7 VAL HG22 H 1 .92 . . 2 . . . . . . . . 2030 1 49 . 1 1 7 7 VAL HG23 H 1 .92 . . 2 . . . . . . . . 2030 1 50 . 1 1 8 8 ILE H H 1 8.87 . . 1 . . . . . . . . 2030 1 51 . 1 1 8 8 ILE HA H 1 4.68 . . 1 . . . . . . . . 2030 1 52 . 1 1 8 8 ILE HB H 1 2.38 . . 1 . . . . . . . . 2030 1 53 . 1 1 8 8 ILE HG12 H 1 1.68 . . 2 . . . . . . . . 2030 1 54 . 1 1 8 8 ILE HG13 H 1 1.08 . . 2 . . . . . . . . 2030 1 55 . 1 1 8 8 ILE HG21 H 1 .89 . . 1 . . . . . . . . 2030 1 56 . 1 1 8 8 ILE HG22 H 1 .89 . . 1 . . . . . . . . 2030 1 57 . 1 1 8 8 ILE HG23 H 1 .89 . . 1 . . . . . . . . 2030 1 58 . 1 1 8 8 ILE HD11 H 1 .47 . . 1 . . . . . . . . 2030 1 59 . 1 1 8 8 ILE HD12 H 1 .47 . . 1 . . . . . . . . 2030 1 60 . 1 1 8 8 ILE HD13 H 1 .47 . . 1 . . . . . . . . 2030 1 61 . 1 1 9 9 ILE H H 1 7.93 . . 1 . . . . . . . . 2030 1 62 . 1 1 9 9 ILE HA H 1 4.24 . . 1 . . . . . . . . 2030 1 63 . 1 1 9 9 ILE HB H 1 1.65 . . 1 . . . . . . . . 2030 1 64 . 1 1 10 10 ASP H H 1 6.54 . . 1 . . . . . . . . 2030 1 65 . 1 1 10 10 ASP HA H 1 4.53 . . 1 . . . . . . . . 2030 1 66 . 1 1 10 10 ASP HB2 H 1 2.7 . . 2 . . . . . . . . 2030 1 67 . 1 1 10 10 ASP HB3 H 1 2.79 . . 2 . . . . . . . . 2030 1 68 . 1 1 11 11 GLU H H 1 8.67 . . 1 . . . . . . . . 2030 1 69 . 1 1 11 11 GLU HA H 1 3.88 . . 1 . . . . . . . . 2030 1 70 . 1 1 11 11 GLU HB2 H 1 2.07 . . 1 . . . . . . . . 2030 1 71 . 1 1 11 11 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 2030 1 72 . 1 1 11 11 GLU HG2 H 1 2.34 . . 1 . . . . . . . . 2030 1 73 . 1 1 11 11 GLU HG3 H 1 2.34 . . 1 . . . . . . . . 2030 1 74 . 1 1 12 12 THR H H 1 9.22 . . 1 . . . . . . . . 2030 1 75 . 1 1 12 12 THR HA H 1 4.26 . . 1 . . . . . . . . 2030 1 76 . 1 1 12 12 THR HB H 1 3.98 . . 1 . . . . . . . . 2030 1 77 . 1 1 12 12 THR HG21 H 1 1.06 . . 1 . . . . . . . . 2030 1 78 . 1 1 12 12 THR HG22 H 1 1.06 . . 1 . . . . . . . . 2030 1 79 . 1 1 12 12 THR HG23 H 1 1.06 . . 1 . . . . . . . . 2030 1 80 . 1 1 13 13 GLY H H 1 8.19 . . 1 . . . . . . . . 2030 1 81 . 1 1 13 13 GLY HA2 H 1 3.11 . . 2 . . . . . . . . 2030 1 82 . 1 1 13 13 GLY HA3 H 1 4.36 . . 2 . . . . . . . . 2030 1 83 . 1 1 14 14 ILE H H 1 7.58 . . 1 . . . . . . . . 2030 1 84 . 1 1 14 14 ILE HA H 1 3.87 . . 1 . . . . . . . . 2030 1 85 . 1 1 14 14 ILE HB H 1 1.86 . . 1 . . . . . . . . 2030 1 86 . 1 1 14 14 ILE HG12 H 1 1.38 . . 2 . . . . . . . . 2030 1 87 . 1 1 14 14 ILE HG13 H 1 .68 . . 2 . . . . . . . . 2030 1 88 . 1 1 14 14 ILE HG21 H 1 .57 . . 1 . . . . . . . . 2030 1 89 . 1 1 14 14 ILE HG22 H 1 .57 . . 1 . . . . . . . . 2030 1 90 . 1 1 14 14 ILE HG23 H 1 .57 . . 1 . . . . . . . . 2030 1 91 . 1 1 14 14 ILE HD11 H 1 .57 . . 1 . . . . . . . . 2030 1 92 . 1 1 14 14 ILE HD12 H 1 .57 . . 1 . . . . . . . . 2030 1 93 . 1 1 14 14 ILE HD13 H 1 .57 . . 1 . . . . . . . . 2030 1 94 . 1 1 15 15 HIS H H 1 6.73 . . 1 . . . . . . . . 2030 1 95 . 1 1 15 15 HIS HA H 1 4.73 . . 1 . . . . . . . . 2030 1 96 . 1 1 15 15 HIS HB2 H 1 3.03 . . 2 . . . . . . . . 2030 1 97 . 1 1 15 15 HIS HB3 H 1 3.36 . . 2 . . . . . . . . 2030 1 98 . 1 1 15 15 HIS HD2 H 1 7.25 . . 1 . . . . . . . . 2030 1 99 . 1 1 15 15 HIS HE1 H 1 7.81 . . 1 . . . . . . . . 2030 1 100 . 1 1 16 16 ALA H H 1 8 . . 1 . . . . . . . . 2030 1 101 . 1 1 16 16 ALA HA H 1 4.27 . . 1 . . . . . . . . 2030 1 102 . 1 1 16 16 ALA HB1 H 1 1.37 . . 1 . . . . . . . . 2030 1 103 . 1 1 16 16 ALA HB2 H 1 1.37 . . 1 . . . . . . . . 2030 1 104 . 1 1 16 16 ALA HB3 H 1 1.37 . . 1 . . . . . . . . 2030 1 105 . 1 1 17 17 ARG H H 1 8.07 . . 1 . . . . . . . . 2030 1 106 . 1 1 17 17 ARG HA H 1 4.27 . . 1 . . . . . . . . 2030 1 107 . 1 1 17 17 ARG HB2 H 1 1.89 . . 2 . . . . . . . . 2030 1 108 . 1 1 17 17 ARG HB3 H 1 1.96 . . 2 . . . . . . . . 2030 1 109 . 1 1 17 17 ARG HG2 H 1 1.49 . . 2 . . . . . . . . 2030 1 110 . 1 1 17 17 ARG HG3 H 1 1.72 . . 2 . . . . . . . . 2030 1 111 . 1 1 17 17 ARG HD2 H 1 3.21 . . 2 . . . . . . . . 2030 1 112 . 1 1 17 17 ARG HD3 H 1 3.33 . . 2 . . . . . . . . 2030 1 113 . 1 1 18 18 PRO HA H 1 4 . . 1 . . . . . . . . 2030 1 114 . 1 1 18 18 PRO HB2 H 1 1.86 . . 2 . . . . . . . . 2030 1 115 . 1 1 18 18 PRO HB3 H 1 2.1 . . 2 . . . . . . . . 2030 1 116 . 1 1 18 18 PRO HG2 H 1 1.7 . . 2 . . . . . . . . 2030 1 117 . 1 1 18 18 PRO HG3 H 1 1.85 . . 2 . . . . . . . . 2030 1 118 . 1 1 18 18 PRO HD2 H 1 3.16 . . 2 . . . . . . . . 2030 1 119 . 1 1 18 18 PRO HD3 H 1 3.45 . . 2 . . . . . . . . 2030 1 120 . 1 1 19 19 ALA H H 1 8.06 . . 1 . . . . . . . . 2030 1 121 . 1 1 19 19 ALA HA H 1 3.66 . . 1 . . . . . . . . 2030 1 122 . 1 1 19 19 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 2030 1 123 . 1 1 19 19 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 2030 1 124 . 1 1 19 19 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 2030 1 125 . 1 1 20 20 THR H H 1 8.06 . . 1 . . . . . . . . 2030 1 126 . 1 1 20 20 THR HA H 1 3.74 . . 1 . . . . . . . . 2030 1 127 . 1 1 20 20 THR HB H 1 4.37 . . 1 . . . . . . . . 2030 1 128 . 1 1 20 20 THR HG21 H 1 1.21 . . 1 . . . . . . . . 2030 1 129 . 1 1 20 20 THR HG22 H 1 1.21 . . 1 . . . . . . . . 2030 1 130 . 1 1 20 20 THR HG23 H 1 1.21 . . 1 . . . . . . . . 2030 1 131 . 1 1 21 21 MET H H 1 7.86 . . 1 . . . . . . . . 2030 1 132 . 1 1 21 21 MET HA H 1 3.74 . . 1 . . . . . . . . 2030 1 133 . 1 1 21 21 MET HB2 H 1 1.89 . . 2 . . . . . . . . 2030 1 134 . 1 1 21 21 MET HB3 H 1 2.01 . . 2 . . . . . . . . 2030 1 135 . 1 1 21 21 MET HG2 H 1 1.69 . . 1 . . . . . . . . 2030 1 136 . 1 1 21 21 MET HG3 H 1 1.69 . . 1 . . . . . . . . 2030 1 137 . 1 1 21 21 MET HE1 H 1 2 . . 1 . . . . . . . . 2030 1 138 . 1 1 21 21 MET HE2 H 1 2 . . 1 . . . . . . . . 2030 1 139 . 1 1 21 21 MET HE3 H 1 2 . . 1 . . . . . . . . 2030 1 140 . 1 1 22 22 LEU H H 1 8.89 . . 1 . . . . . . . . 2030 1 141 . 1 1 22 22 LEU HA H 1 4.06 . . 1 . . . . . . . . 2030 1 142 . 1 1 22 22 LEU HB2 H 1 1.46 . . 2 . . . . . . . . 2030 1 143 . 1 1 22 22 LEU HB3 H 1 1.1 . . 2 . . . . . . . . 2030 1 144 . 1 1 22 22 LEU HG H 1 1.89 . . 1 . . . . . . . . 2030 1 145 . 1 1 22 22 LEU HD11 H 1 .83 . . 2 . . . . . . . . 2030 1 146 . 1 1 22 22 LEU HD12 H 1 .83 . . 2 . . . . . . . . 2030 1 147 . 1 1 22 22 LEU HD13 H 1 .83 . . 2 . . . . . . . . 2030 1 148 . 1 1 22 22 LEU HD21 H 1 .89 . . 2 . . . . . . . . 2030 1 149 . 1 1 22 22 LEU HD22 H 1 .89 . . 2 . . . . . . . . 2030 1 150 . 1 1 22 22 LEU HD23 H 1 .89 . . 2 . . . . . . . . 2030 1 151 . 1 1 23 23 VAL H H 1 8.22 . . 1 . . . . . . . . 2030 1 152 . 1 1 23 23 VAL HA H 1 3.48 . . 1 . . . . . . . . 2030 1 153 . 1 1 23 23 VAL HB H 1 1.98 . . 1 . . . . . . . . 2030 1 154 . 1 1 23 23 VAL HG11 H 1 .76 . . 2 . . . . . . . . 2030 1 155 . 1 1 23 23 VAL HG12 H 1 .76 . . 2 . . . . . . . . 2030 1 156 . 1 1 23 23 VAL HG13 H 1 .76 . . 2 . . . . . . . . 2030 1 157 . 1 1 23 23 VAL HG21 H 1 1.03 . . 2 . . . . . . . . 2030 1 158 . 1 1 23 23 VAL HG22 H 1 1.03 . . 2 . . . . . . . . 2030 1 159 . 1 1 23 23 VAL HG23 H 1 1.03 . . 2 . . . . . . . . 2030 1 160 . 1 1 24 24 GLN H H 1 8.52 . . 1 . . . . . . . . 2030 1 161 . 1 1 24 24 GLN HA H 1 4 . . 1 . . . . . . . . 2030 1 162 . 1 1 24 24 GLN HB2 H 1 2.19 . . 2 . . . . . . . . 2030 1 163 . 1 1 24 24 GLN HB3 H 1 2.22 . . 2 . . . . . . . . 2030 1 164 . 1 1 24 24 GLN HG2 H 1 2.28 . . 1 . . . . . . . . 2030 1 165 . 1 1 24 24 GLN HG3 H 1 2.28 . . 1 . . . . . . . . 2030 1 166 . 1 1 25 25 THR H H 1 7.87 . . 1 . . . . . . . . 2030 1 167 . 1 1 25 25 THR HA H 1 3.9 . . 1 . . . . . . . . 2030 1 168 . 1 1 25 25 THR HB H 1 4.32 . . 1 . . . . . . . . 2030 1 169 . 1 1 25 25 THR HG21 H 1 1.23 . . 1 . . . . . . . . 2030 1 170 . 1 1 25 25 THR HG22 H 1 1.23 . . 1 . . . . . . . . 2030 1 171 . 1 1 25 25 THR HG23 H 1 1.23 . . 1 . . . . . . . . 2030 1 172 . 1 1 26 26 ALA H H 1 8.62 . . 1 . . . . . . . . 2030 1 173 . 1 1 26 26 ALA HA H 1 3.95 . . 1 . . . . . . . . 2030 1 174 . 1 1 26 26 ALA HB1 H 1 1.35 . . 1 . . . . . . . . 2030 1 175 . 1 1 26 26 ALA HB2 H 1 1.35 . . 1 . . . . . . . . 2030 1 176 . 1 1 26 26 ALA HB3 H 1 1.35 . . 1 . . . . . . . . 2030 1 177 . 1 1 27 27 SER H H 1 8.05 . . 1 . . . . . . . . 2030 1 178 . 1 1 27 27 SER HA H 1 4.11 . . 1 . . . . . . . . 2030 1 179 . 1 1 27 27 SER HB2 H 1 4.03 . . 2 . . . . . . . . 2030 1 180 . 1 1 27 27 SER HB3 H 1 4.34 . . 2 . . . . . . . . 2030 1 181 . 1 1 28 28 LYS H H 1 7.36 . . 1 . . . . . . . . 2030 1 182 . 1 1 28 28 LYS HA H 1 4 . . 1 . . . . . . . . 2030 1 183 . 1 1 28 28 LYS HB2 H 1 1.39 . . 2 . . . . . . . . 2030 1 184 . 1 1 28 28 LYS HB3 H 1 1.44 . . 2 . . . . . . . . 2030 1 185 . 1 1 28 28 LYS HG2 H 1 1.25 . . 2 . . . . . . . . 2030 1 186 . 1 1 28 28 LYS HG3 H 1 1.57 . . 2 . . . . . . . . 2030 1 187 . 1 1 28 28 LYS HD2 H 1 1.52 . . 2 . . . . . . . . 2030 1 188 . 1 1 28 28 LYS HD3 H 1 1.55 . . 2 . . . . . . . . 2030 1 189 . 1 1 28 28 LYS HE2 H 1 2.82 . . 1 . . . . . . . . 2030 1 190 . 1 1 28 28 LYS HE3 H 1 2.82 . . 1 . . . . . . . . 2030 1 191 . 1 1 29 29 PHE H H 1 7.43 . . 1 . . . . . . . . 2030 1 192 . 1 1 29 29 PHE HA H 1 4.51 . . 1 . . . . . . . . 2030 1 193 . 1 1 29 29 PHE HB2 H 1 2.76 . . 2 . . . . . . . . 2030 1 194 . 1 1 29 29 PHE HB3 H 1 3.4 . . 2 . . . . . . . . 2030 1 195 . 1 1 29 29 PHE HD1 H 1 7.38 . . 1 . . . . . . . . 2030 1 196 . 1 1 29 29 PHE HD2 H 1 7.38 . . 1 . . . . . . . . 2030 1 197 . 1 1 29 29 PHE HE1 H 1 7.16 . . 1 . . . . . . . . 2030 1 198 . 1 1 29 29 PHE HE2 H 1 7.16 . . 1 . . . . . . . . 2030 1 199 . 1 1 29 29 PHE HZ H 1 7.07 . . 1 . . . . . . . . 2030 1 200 . 1 1 30 30 ASP H H 1 11.27 . . 1 . . . . . . . . 2030 1 201 . 1 1 30 30 ASP HA H 1 4.49 . . 1 . . . . . . . . 2030 1 202 . 1 1 30 30 ASP HB2 H 1 2.58 . . 2 . . . . . . . . 2030 1 203 . 1 1 30 30 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 2030 1 204 . 1 1 31 31 SER H H 1 9.12 . . 1 . . . . . . . . 2030 1 205 . 1 1 31 31 SER HA H 1 4.3 . . 1 . . . . . . . . 2030 1 206 . 1 1 31 31 SER HB2 H 1 3.25 . . 2 . . . . . . . . 2030 1 207 . 1 1 31 31 SER HB3 H 1 3.46 . . 2 . . . . . . . . 2030 1 208 . 1 1 31 31 SER HG H 1 5.56 . . 1 . . . . . . . . 2030 1 209 . 1 1 32 32 ASP H H 1 7.87 . . 1 . . . . . . . . 2030 1 210 . 1 1 32 32 ASP HA H 1 4.53 . . 1 . . . . . . . . 2030 1 211 . 1 1 32 32 ASP HB2 H 1 2.56 . . 2 . . . . . . . . 2030 1 212 . 1 1 32 32 ASP HB3 H 1 2.6 . . 2 . . . . . . . . 2030 1 213 . 1 1 33 33 ILE H H 1 9.15 . . 1 . . . . . . . . 2030 1 214 . 1 1 33 33 ILE HA H 1 5.37 . . 1 . . . . . . . . 2030 1 215 . 1 1 33 33 ILE HB H 1 1.44 . . 1 . . . . . . . . 2030 1 216 . 1 1 33 33 ILE HG12 H 1 .61 . . 1 . . . . . . . . 2030 1 217 . 1 1 33 33 ILE HG13 H 1 .61 . . 1 . . . . . . . . 2030 1 218 . 1 1 33 33 ILE HG21 H 1 .79 . . 1 . . . . . . . . 2030 1 219 . 1 1 33 33 ILE HG22 H 1 .79 . . 1 . . . . . . . . 2030 1 220 . 1 1 33 33 ILE HG23 H 1 .79 . . 1 . . . . . . . . 2030 1 221 . 1 1 33 33 ILE HD11 H 1 .84 . . 1 . . . . . . . . 2030 1 222 . 1 1 33 33 ILE HD12 H 1 .84 . . 1 . . . . . . . . 2030 1 223 . 1 1 33 33 ILE HD13 H 1 .84 . . 1 . . . . . . . . 2030 1 224 . 1 1 34 34 GLN H H 1 9.07 . . 1 . . . . . . . . 2030 1 225 . 1 1 34 34 GLN HA H 1 5.34 . . 1 . . . . . . . . 2030 1 226 . 1 1 34 34 GLN HB2 H 1 2.01 . . 2 . . . . . . . . 2030 1 227 . 1 1 34 34 GLN HB3 H 1 1.74 . . 2 . . . . . . . . 2030 1 228 . 1 1 34 34 GLN HG2 H 1 2.11 . . 2 . . . . . . . . 2030 1 229 . 1 1 34 34 GLN HG3 H 1 2.26 . . 2 . . . . . . . . 2030 1 230 . 1 1 35 35 LEU H H 1 9.11 . . 1 . . . . . . . . 2030 1 231 . 1 1 35 35 LEU HA H 1 5.13 . . 1 . . . . . . . . 2030 1 232 . 1 1 35 35 LEU HB2 H 1 1.45 . . 2 . . . . . . . . 2030 1 233 . 1 1 35 35 LEU HB3 H 1 1.57 . . 2 . . . . . . . . 2030 1 234 . 1 1 35 35 LEU HG H 1 1.52 . . 1 . . . . . . . . 2030 1 235 . 1 1 35 35 LEU HD11 H 1 .73 . . 2 . . . . . . . . 2030 1 236 . 1 1 35 35 LEU HD12 H 1 .73 . . 2 . . . . . . . . 2030 1 237 . 1 1 35 35 LEU HD13 H 1 .73 . . 2 . . . . . . . . 2030 1 238 . 1 1 35 35 LEU HD21 H 1 .78 . . 2 . . . . . . . . 2030 1 239 . 1 1 35 35 LEU HD22 H 1 .78 . . 2 . . . . . . . . 2030 1 240 . 1 1 35 35 LEU HD23 H 1 .78 . . 2 . . . . . . . . 2030 1 241 . 1 1 36 36 GLU H H 1 9.87 . . 1 . . . . . . . . 2030 1 242 . 1 1 36 36 GLU HA H 1 5.74 . . 1 . . . . . . . . 2030 1 243 . 1 1 36 36 GLU HB2 H 1 2.12 . . 2 . . . . . . . . 2030 1 244 . 1 1 36 36 GLU HB3 H 1 2.36 . . 2 . . . . . . . . 2030 1 245 . 1 1 36 36 GLU HG2 H 1 1.87 . . 2 . . . . . . . . 2030 1 246 . 1 1 36 36 GLU HG3 H 1 1.95 . . 2 . . . . . . . . 2030 1 247 . 1 1 37 37 TYR H H 1 8.81 . . 1 . . . . . . . . 2030 1 248 . 1 1 37 37 TYR HA H 1 5.1 . . 1 . . . . . . . . 2030 1 249 . 1 1 37 37 TYR HB2 H 1 2.66 . . 2 . . . . . . . . 2030 1 250 . 1 1 37 37 TYR HB3 H 1 3.11 . . 2 . . . . . . . . 2030 1 251 . 1 1 37 37 TYR HD1 H 1 7.24 . . 1 . . . . . . . . 2030 1 252 . 1 1 37 37 TYR HD2 H 1 7.24 . . 1 . . . . . . . . 2030 1 253 . 1 1 37 37 TYR HE1 H 1 6.96 . . 1 . . . . . . . . 2030 1 254 . 1 1 37 37 TYR HE2 H 1 6.96 . . 1 . . . . . . . . 2030 1 255 . 1 1 38 38 ASN H H 1 9.32 . . 1 . . . . . . . . 2030 1 256 . 1 1 38 38 ASN HA H 1 4.13 . . 1 . . . . . . . . 2030 1 257 . 1 1 38 38 ASN HB2 H 1 1.48 . . 2 . . . . . . . . 2030 1 258 . 1 1 38 38 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 2030 1 259 . 1 1 39 39 GLY H H 1 8.45 . . 1 . . . . . . . . 2030 1 260 . 1 1 39 39 GLY HA2 H 1 5.33 . . 2 . . . . . . . . 2030 1 261 . 1 1 39 39 GLY HA3 H 1 5.42 . . 2 . . . . . . . . 2030 1 262 . 1 1 40 40 LYS H H 1 7.81 . . 1 . . . . . . . . 2030 1 263 . 1 1 40 40 LYS HA H 1 4.57 . . 1 . . . . . . . . 2030 1 264 . 1 1 40 40 LYS HB2 H 1 1.82 . . 1 . . . . . . . . 2030 1 265 . 1 1 40 40 LYS HB3 H 1 1.82 . . 1 . . . . . . . . 2030 1 266 . 1 1 40 40 LYS HG2 H 1 1.34 . . 2 . . . . . . . . 2030 1 267 . 1 1 40 40 LYS HG3 H 1 1.42 . . 2 . . . . . . . . 2030 1 268 . 1 1 40 40 LYS HD2 H 1 1.71 . . 1 . . . . . . . . 2030 1 269 . 1 1 40 40 LYS HD3 H 1 1.71 . . 1 . . . . . . . . 2030 1 270 . 1 1 40 40 LYS HE2 H 1 3 . . 1 . . . . . . . . 2030 1 271 . 1 1 40 40 LYS HE3 H 1 3 . . 1 . . . . . . . . 2030 1 272 . 1 1 41 41 LYS H H 1 8.28 . . 1 . . . . . . . . 2030 1 273 . 1 1 41 41 LYS HA H 1 5.52 . . 1 . . . . . . . . 2030 1 274 . 1 1 41 41 LYS HB2 H 1 1.56 . . 2 . . . . . . . . 2030 1 275 . 1 1 41 41 LYS HB3 H 1 1.69 . . 2 . . . . . . . . 2030 1 276 . 1 1 41 41 LYS HG2 H 1 1.18 . . 1 . . . . . . . . 2030 1 277 . 1 1 41 41 LYS HG3 H 1 1.18 . . 1 . . . . . . . . 2030 1 278 . 1 1 41 41 LYS HD2 H 1 1.39 . . 1 . . . . . . . . 2030 1 279 . 1 1 41 41 LYS HD3 H 1 1.39 . . 1 . . . . . . . . 2030 1 280 . 1 1 41 41 LYS HE2 H 1 2.58 . . 1 . . . . . . . . 2030 1 281 . 1 1 41 41 LYS HE3 H 1 2.58 . . 1 . . . . . . . . 2030 1 282 . 1 1 42 42 VAL H H 1 9.09 . . 1 . . . . . . . . 2030 1 283 . 1 1 42 42 VAL HA H 1 4.71 . . 1 . . . . . . . . 2030 1 284 . 1 1 42 42 VAL HB H 1 2.09 . . 1 . . . . . . . . 2030 1 285 . 1 1 42 42 VAL HG11 H 1 .76 . . 2 . . . . . . . . 2030 1 286 . 1 1 42 42 VAL HG12 H 1 .76 . . 2 . . . . . . . . 2030 1 287 . 1 1 42 42 VAL HG13 H 1 .76 . . 2 . . . . . . . . 2030 1 288 . 1 1 42 42 VAL HG21 H 1 .85 . . 2 . . . . . . . . 2030 1 289 . 1 1 42 42 VAL HG22 H 1 .85 . . 2 . . . . . . . . 2030 1 290 . 1 1 42 42 VAL HG23 H 1 .85 . . 2 . . . . . . . . 2030 1 291 . 1 1 43 43 ASN H H 1 7.51 . . 1 . . . . . . . . 2030 1 292 . 1 1 43 43 ASN HA H 1 5.1 . . 1 . . . . . . . . 2030 1 293 . 1 1 43 43 ASN HB2 H 1 2.76 . . 2 . . . . . . . . 2030 1 294 . 1 1 43 43 ASN HB3 H 1 3.49 . . 2 . . . . . . . . 2030 1 295 . 1 1 44 44 LEU H H 1 7.15 . . 1 . . . . . . . . 2030 1 296 . 1 1 44 44 LEU HA H 1 4.22 . . 1 . . . . . . . . 2030 1 297 . 1 1 44 44 LEU HB2 H 1 1.9 . . 2 . . . . . . . . 2030 1 298 . 1 1 44 44 LEU HB3 H 1 2.18 . . 2 . . . . . . . . 2030 1 299 . 1 1 45 45 LYS H H 1 7.79 . . 1 . . . . . . . . 2030 1 300 . 1 1 45 45 LYS HA H 1 3.82 . . 1 . . . . . . . . 2030 1 301 . 1 1 45 45 LYS HB2 H 1 1.78 . . 2 . . . . . . . . 2030 1 302 . 1 1 45 45 LYS HB3 H 1 2.4 . . 2 . . . . . . . . 2030 1 303 . 1 1 45 45 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 2030 1 304 . 1 1 45 45 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 2030 1 305 . 1 1 45 45 LYS HD2 H 1 1.52 . . 1 . . . . . . . . 2030 1 306 . 1 1 45 45 LYS HD3 H 1 1.52 . . 1 . . . . . . . . 2030 1 307 . 1 1 45 45 LYS HE2 H 1 2.74 . . 1 . . . . . . . . 2030 1 308 . 1 1 45 45 LYS HE3 H 1 2.74 . . 1 . . . . . . . . 2030 1 309 . 1 1 46 46 SER H H 1 7.56 . . 1 . . . . . . . . 2030 1 310 . 1 1 46 46 SER HA H 1 4.78 . . 1 . . . . . . . . 2030 1 311 . 1 1 46 46 SER HB2 H 1 3.77 . . 2 . . . . . . . . 2030 1 312 . 1 1 46 46 SER HB3 H 1 4.21 . . 2 . . . . . . . . 2030 1 313 . 1 1 47 47 ILE H H 1 8.69 . . 1 . . . . . . . . 2030 1 314 . 1 1 47 47 ILE HA H 1 4.55 . . 1 . . . . . . . . 2030 1 315 . 1 1 47 47 ILE HB H 1 2.11 . . 1 . . . . . . . . 2030 1 316 . 1 1 47 47 ILE HG12 H 1 1.22 . . 2 . . . . . . . . 2030 1 317 . 1 1 47 47 ILE HG13 H 1 .81 . . 2 . . . . . . . . 2030 1 318 . 1 1 47 47 ILE HG21 H 1 .92 . . 1 . . . . . . . . 2030 1 319 . 1 1 47 47 ILE HG22 H 1 .92 . . 1 . . . . . . . . 2030 1 320 . 1 1 47 47 ILE HG23 H 1 .92 . . 1 . . . . . . . . 2030 1 321 . 1 1 47 47 ILE HD11 H 1 .7 . . 1 . . . . . . . . 2030 1 322 . 1 1 47 47 ILE HD12 H 1 .7 . . 1 . . . . . . . . 2030 1 323 . 1 1 47 47 ILE HD13 H 1 .7 . . 1 . . . . . . . . 2030 1 324 . 1 1 48 48 MET H H 1 8.45 . . 1 . . . . . . . . 2030 1 325 . 1 1 48 48 MET HA H 1 4.12 . . 1 . . . . . . . . 2030 1 326 . 1 1 48 48 MET HB2 H 1 .88 . . 2 . . . . . . . . 2030 1 327 . 1 1 48 48 MET HB3 H 1 1.8 . . 2 . . . . . . . . 2030 1 328 . 1 1 48 48 MET HG2 H 1 1.68 . . 2 . . . . . . . . 2030 1 329 . 1 1 48 48 MET HG3 H 1 2.18 . . 2 . . . . . . . . 2030 1 330 . 1 1 48 48 MET HE1 H 1 2.1 . . 1 . . . . . . . . 2030 1 331 . 1 1 48 48 MET HE2 H 1 2.1 . . 1 . . . . . . . . 2030 1 332 . 1 1 48 48 MET HE3 H 1 2.1 . . 1 . . . . . . . . 2030 1 333 . 1 1 49 49 GLY H H 1 8.68 . . 1 . . . . . . . . 2030 1 334 . 1 1 49 49 GLY HA2 H 1 4.07 . . 2 . . . . . . . . 2030 1 335 . 1 1 49 49 GLY HA3 H 1 3.65 . . 2 . . . . . . . . 2030 1 336 . 1 1 50 50 VAL H H 1 8.21 . . 1 . . . . . . . . 2030 1 337 . 1 1 50 50 VAL HA H 1 4.15 . . 1 . . . . . . . . 2030 1 338 . 1 1 50 50 VAL HB H 1 2.02 . . 1 . . . . . . . . 2030 1 339 . 1 1 50 50 VAL HG11 H 1 .83 . . 2 . . . . . . . . 2030 1 340 . 1 1 50 50 VAL HG12 H 1 .83 . . 2 . . . . . . . . 2030 1 341 . 1 1 50 50 VAL HG13 H 1 .83 . . 2 . . . . . . . . 2030 1 342 . 1 1 50 50 VAL HG21 H 1 .98 . . 2 . . . . . . . . 2030 1 343 . 1 1 50 50 VAL HG22 H 1 .98 . . 2 . . . . . . . . 2030 1 344 . 1 1 50 50 VAL HG23 H 1 .98 . . 2 . . . . . . . . 2030 1 345 . 1 1 51 51 MET H H 1 7.53 . . 1 . . . . . . . . 2030 1 346 . 1 1 51 51 MET HA H 1 4.3 . . 1 . . . . . . . . 2030 1 347 . 1 1 51 51 MET HB2 H 1 1.93 . . 2 . . . . . . . . 2030 1 348 . 1 1 51 51 MET HB3 H 1 2.05 . . 2 . . . . . . . . 2030 1 349 . 1 1 51 51 MET HG2 H 1 2.52 . . 2 . . . . . . . . 2030 1 350 . 1 1 51 51 MET HG3 H 1 2.55 . . 2 . . . . . . . . 2030 1 351 . 1 1 51 51 MET HE1 H 1 2.06 . . 1 . . . . . . . . 2030 1 352 . 1 1 51 51 MET HE2 H 1 2.06 . . 1 . . . . . . . . 2030 1 353 . 1 1 51 51 MET HE3 H 1 2.06 . . 1 . . . . . . . . 2030 1 354 . 1 1 52 52 SER H H 1 8.51 . . 1 . . . . . . . . 2030 1 355 . 1 1 52 52 SER HA H 1 3.87 . . 1 . . . . . . . . 2030 1 356 . 1 1 52 52 SER HB2 H 1 1.62 . . 2 . . . . . . . . 2030 1 357 . 1 1 52 52 SER HB3 H 1 1.77 . . 2 . . . . . . . . 2030 1 358 . 1 1 53 53 LEU H H 1 7.88 . . 1 . . . . . . . . 2030 1 359 . 1 1 53 53 LEU HA H 1 4.27 . . 1 . . . . . . . . 2030 1 360 . 1 1 53 53 LEU HB2 H 1 1.32 . . 2 . . . . . . . . 2030 1 361 . 1 1 53 53 LEU HB3 H 1 1.38 . . 2 . . . . . . . . 2030 1 362 . 1 1 53 53 LEU HG H 1 1.62 . . 1 . . . . . . . . 2030 1 363 . 1 1 53 53 LEU HD11 H 1 .77 . . 2 . . . . . . . . 2030 1 364 . 1 1 53 53 LEU HD12 H 1 .77 . . 2 . . . . . . . . 2030 1 365 . 1 1 53 53 LEU HD13 H 1 .77 . . 2 . . . . . . . . 2030 1 366 . 1 1 53 53 LEU HD21 H 1 .82 . . 2 . . . . . . . . 2030 1 367 . 1 1 53 53 LEU HD22 H 1 .82 . . 2 . . . . . . . . 2030 1 368 . 1 1 53 53 LEU HD23 H 1 .82 . . 2 . . . . . . . . 2030 1 369 . 1 1 54 54 GLY H H 1 7.82 . . 1 . . . . . . . . 2030 1 370 . 1 1 54 54 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 2030 1 371 . 1 1 54 54 GLY HA3 H 1 3.98 . . 2 . . . . . . . . 2030 1 372 . 1 1 55 55 VAL H H 1 8.11 . . 1 . . . . . . . . 2030 1 373 . 1 1 55 55 VAL HA H 1 2.75 . . 1 . . . . . . . . 2030 1 374 . 1 1 55 55 VAL HB H 1 1.64 . . 1 . . . . . . . . 2030 1 375 . 1 1 55 55 VAL HG11 H 1 .44 . . 2 . . . . . . . . 2030 1 376 . 1 1 55 55 VAL HG12 H 1 .44 . . 2 . . . . . . . . 2030 1 377 . 1 1 55 55 VAL HG13 H 1 .44 . . 2 . . . . . . . . 2030 1 378 . 1 1 55 55 VAL HG21 H 1 .48 . . 2 . . . . . . . . 2030 1 379 . 1 1 55 55 VAL HG22 H 1 .48 . . 2 . . . . . . . . 2030 1 380 . 1 1 55 55 VAL HG23 H 1 .48 . . 2 . . . . . . . . 2030 1 381 . 1 1 56 56 GLY H H 1 7.68 . . 1 . . . . . . . . 2030 1 382 . 1 1 56 56 GLY HA2 H 1 4.43 . . 2 . . . . . . . . 2030 1 383 . 1 1 56 56 GLY HA3 H 1 3.64 . . 2 . . . . . . . . 2030 1 384 . 1 1 57 57 LYS H H 1 7.86 . . 1 . . . . . . . . 2030 1 385 . 1 1 57 57 LYS HA H 1 3.64 . . 1 . . . . . . . . 2030 1 386 . 1 1 57 57 LYS HB2 H 1 1.52 . . 2 . . . . . . . . 2030 1 387 . 1 1 57 57 LYS HB3 H 1 2.16 . . 2 . . . . . . . . 2030 1 388 . 1 1 57 57 LYS HG2 H 1 1.11 . . 2 . . . . . . . . 2030 1 389 . 1 1 57 57 LYS HG3 H 1 1.9 . . 2 . . . . . . . . 2030 1 390 . 1 1 57 57 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 2030 1 391 . 1 1 57 57 LYS HD3 H 1 1.51 . . 1 . . . . . . . . 2030 1 392 . 1 1 57 57 LYS HE2 H 1 3.02 . . 1 . . . . . . . . 2030 1 393 . 1 1 57 57 LYS HE3 H 1 3.02 . . 1 . . . . . . . . 2030 1 394 . 1 1 58 58 ASP H H 1 8.78 . . 1 . . . . . . . . 2030 1 395 . 1 1 58 58 ASP HA H 1 4.23 . . 1 . . . . . . . . 2030 1 396 . 1 1 58 58 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 2030 1 397 . 1 1 58 58 ASP HB3 H 1 3.1 . . 2 . . . . . . . . 2030 1 398 . 1 1 59 59 ALA H H 1 7.55 . . 1 . . . . . . . . 2030 1 399 . 1 1 59 59 ALA HA H 1 4.33 . . 1 . . . . . . . . 2030 1 400 . 1 1 59 59 ALA HB1 H 1 1.32 . . 1 . . . . . . . . 2030 1 401 . 1 1 59 59 ALA HB2 H 1 1.32 . . 1 . . . . . . . . 2030 1 402 . 1 1 59 59 ALA HB3 H 1 1.32 . . 1 . . . . . . . . 2030 1 403 . 1 1 60 60 GLU H H 1 8.46 . . 1 . . . . . . . . 2030 1 404 . 1 1 60 60 GLU HA H 1 5.25 . . 1 . . . . . . . . 2030 1 405 . 1 1 60 60 GLU HB2 H 1 1.97 . . 2 . . . . . . . . 2030 1 406 . 1 1 60 60 GLU HB3 H 1 2.12 . . 2 . . . . . . . . 2030 1 407 . 1 1 60 60 GLU HG2 H 1 2.28 . . 1 . . . . . . . . 2030 1 408 . 1 1 60 60 GLU HG3 H 1 2.28 . . 1 . . . . . . . . 2030 1 409 . 1 1 61 61 ILE H H 1 8.85 . . 1 . . . . . . . . 2030 1 410 . 1 1 61 61 ILE HA H 1 5.47 . . 1 . . . . . . . . 2030 1 411 . 1 1 61 61 ILE HB H 1 1.95 . . 1 . . . . . . . . 2030 1 412 . 1 1 61 61 ILE HG12 H 1 1.68 . . 2 . . . . . . . . 2030 1 413 . 1 1 61 61 ILE HG13 H 1 .99 . . 2 . . . . . . . . 2030 1 414 . 1 1 61 61 ILE HG21 H 1 .9 . . 1 . . . . . . . . 2030 1 415 . 1 1 61 61 ILE HG22 H 1 .9 . . 1 . . . . . . . . 2030 1 416 . 1 1 61 61 ILE HG23 H 1 .9 . . 1 . . . . . . . . 2030 1 417 . 1 1 61 61 ILE HD11 H 1 .63 . . 1 . . . . . . . . 2030 1 418 . 1 1 61 61 ILE HD12 H 1 .63 . . 1 . . . . . . . . 2030 1 419 . 1 1 61 61 ILE HD13 H 1 .63 . . 1 . . . . . . . . 2030 1 420 . 1 1 62 62 THR H H 1 8.62 . . 1 . . . . . . . . 2030 1 421 . 1 1 62 62 THR HA H 1 5.11 . . 1 . . . . . . . . 2030 1 422 . 1 1 62 62 THR HB H 1 3.8 . . 1 . . . . . . . . 2030 1 423 . 1 1 62 62 THR HG21 H 1 .51 . . 1 . . . . . . . . 2030 1 424 . 1 1 62 62 THR HG22 H 1 .51 . . 1 . . . . . . . . 2030 1 425 . 1 1 62 62 THR HG23 H 1 .51 . . 1 . . . . . . . . 2030 1 426 . 1 1 63 63 ILE H H 1 8.95 . . 1 . . . . . . . . 2030 1 427 . 1 1 63 63 ILE HA H 1 5.13 . . 1 . . . . . . . . 2030 1 428 . 1 1 63 63 ILE HB H 1 1.73 . . 1 . . . . . . . . 2030 1 429 . 1 1 63 63 ILE HG12 H 1 1.51 . . 2 . . . . . . . . 2030 1 430 . 1 1 63 63 ILE HG13 H 1 1.11 . . 2 . . . . . . . . 2030 1 431 . 1 1 63 63 ILE HG21 H 1 .77 . . 1 . . . . . . . . 2030 1 432 . 1 1 63 63 ILE HG22 H 1 .77 . . 1 . . . . . . . . 2030 1 433 . 1 1 63 63 ILE HG23 H 1 .77 . . 1 . . . . . . . . 2030 1 434 . 1 1 63 63 ILE HD11 H 1 .68 . . 1 . . . . . . . . 2030 1 435 . 1 1 63 63 ILE HD12 H 1 .68 . . 1 . . . . . . . . 2030 1 436 . 1 1 63 63 ILE HD13 H 1 .68 . . 1 . . . . . . . . 2030 1 437 . 1 1 64 64 TYR H H 1 8.85 . . 1 . . . . . . . . 2030 1 438 . 1 1 64 64 TYR HA H 1 5.18 . . 1 . . . . . . . . 2030 1 439 . 1 1 64 64 TYR HB2 H 1 2.69 . . 2 . . . . . . . . 2030 1 440 . 1 1 64 64 TYR HB3 H 1 3.03 . . 2 . . . . . . . . 2030 1 441 . 1 1 64 64 TYR HD1 H 1 6.97 . . 1 . . . . . . . . 2030 1 442 . 1 1 64 64 TYR HD2 H 1 6.97 . . 1 . . . . . . . . 2030 1 443 . 1 1 64 64 TYR HE1 H 1 6.68 . . 1 . . . . . . . . 2030 1 444 . 1 1 64 64 TYR HE2 H 1 6.68 . . 1 . . . . . . . . 2030 1 445 . 1 1 65 65 ALA H H 1 9.34 . . 1 . . . . . . . . 2030 1 446 . 1 1 65 65 ALA HA H 1 5.47 . . 1 . . . . . . . . 2030 1 447 . 1 1 65 65 ALA HB1 H 1 1.16 . . 1 . . . . . . . . 2030 1 448 . 1 1 65 65 ALA HB2 H 1 1.16 . . 1 . . . . . . . . 2030 1 449 . 1 1 65 65 ALA HB3 H 1 1.16 . . 1 . . . . . . . . 2030 1 450 . 1 1 66 66 ASP H H 1 8.84 . . 1 . . . . . . . . 2030 1 451 . 1 1 66 66 ASP HA H 1 5.54 . . 1 . . . . . . . . 2030 1 452 . 1 1 66 66 ASP HB2 H 1 2.52 . . 2 . . . . . . . . 2030 1 453 . 1 1 66 66 ASP HB3 H 1 2.9 . . 2 . . . . . . . . 2030 1 454 . 1 1 67 67 GLY H H 1 10.23 . . 1 . . . . . . . . 2030 1 455 . 1 1 67 67 GLY HA2 H 1 4.81 . . 2 . . . . . . . . 2030 1 456 . 1 1 67 67 GLY HA3 H 1 3.96 . . 2 . . . . . . . . 2030 1 457 . 1 1 68 68 SER H H 1 7.14 . . 1 . . . . . . . . 2030 1 458 . 1 1 68 68 SER HA H 1 3.76 . . 1 . . . . . . . . 2030 1 459 . 1 1 68 68 SER HB2 H 1 3.64 . . 1 . . . . . . . . 2030 1 460 . 1 1 68 68 SER HB3 H 1 3.64 . . 1 . . . . . . . . 2030 1 461 . 1 1 69 69 ASP H H 1 8.06 . . 1 . . . . . . . . 2030 1 462 . 1 1 69 69 ASP HA H 1 4.6 . . 1 . . . . . . . . 2030 1 463 . 1 1 69 69 ASP HB2 H 1 2.87 . . 2 . . . . . . . . 2030 1 464 . 1 1 69 69 ASP HB3 H 1 3.08 . . 2 . . . . . . . . 2030 1 465 . 1 1 70 70 GLU H H 1 7.99 . . 1 . . . . . . . . 2030 1 466 . 1 1 70 70 GLU HA H 1 4.15 . . 1 . . . . . . . . 2030 1 467 . 1 1 70 70 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 2030 1 468 . 1 1 70 70 GLU HB3 H 1 2.57 . . 2 . . . . . . . . 2030 1 469 . 1 1 70 70 GLU HG2 H 1 2.65 . . 2 . . . . . . . . 2030 1 470 . 1 1 70 70 GLU HG3 H 1 2.75 . . 2 . . . . . . . . 2030 1 471 . 1 1 71 71 SER H H 1 8.23 . . 1 . . . . . . . . 2030 1 472 . 1 1 71 71 SER HA H 1 4.14 . . 1 . . . . . . . . 2030 1 473 . 1 1 71 71 SER HB2 H 1 3.9 . . 2 . . . . . . . . 2030 1 474 . 1 1 71 71 SER HB3 H 1 3.84 . . 2 . . . . . . . . 2030 1 475 . 1 1 72 72 ASP H H 1 7.59 . . 1 . . . . . . . . 2030 1 476 . 1 1 72 72 ASP HA H 1 4.28 . . 1 . . . . . . . . 2030 1 477 . 1 1 72 72 ASP HB2 H 1 2.69 . . 2 . . . . . . . . 2030 1 478 . 1 1 72 72 ASP HB3 H 1 2.72 . . 2 . . . . . . . . 2030 1 479 . 1 1 73 73 ALA H H 1 8.28 . . 1 . . . . . . . . 2030 1 480 . 1 1 73 73 ALA HA H 1 2.08 . . 1 . . . . . . . . 2030 1 481 . 1 1 73 73 ALA HB1 H 1 .69 . . 1 . . . . . . . . 2030 1 482 . 1 1 73 73 ALA HB2 H 1 .69 . . 1 . . . . . . . . 2030 1 483 . 1 1 73 73 ALA HB3 H 1 .69 . . 1 . . . . . . . . 2030 1 484 . 1 1 74 74 ILE H H 1 7.58 . . 1 . . . . . . . . 2030 1 485 . 1 1 74 74 ILE HA H 1 3.66 . . 1 . . . . . . . . 2030 1 486 . 1 1 74 74 ILE HB H 1 1.77 . . 1 . . . . . . . . 2030 1 487 . 1 1 74 74 ILE HG12 H 1 1.4 . . 2 . . . . . . . . 2030 1 488 . 1 1 74 74 ILE HG13 H 1 1.24 . . 2 . . . . . . . . 2030 1 489 . 1 1 74 74 ILE HG21 H 1 .9 . . 1 . . . . . . . . 2030 1 490 . 1 1 74 74 ILE HG22 H 1 .9 . . 1 . . . . . . . . 2030 1 491 . 1 1 74 74 ILE HG23 H 1 .9 . . 1 . . . . . . . . 2030 1 492 . 1 1 74 74 ILE HD11 H 1 .61 . . 1 . . . . . . . . 2030 1 493 . 1 1 74 74 ILE HD12 H 1 .61 . . 1 . . . . . . . . 2030 1 494 . 1 1 74 74 ILE HD13 H 1 .61 . . 1 . . . . . . . . 2030 1 495 . 1 1 75 75 GLN H H 1 7.29 . . 1 . . . . . . . . 2030 1 496 . 1 1 75 75 GLN HA H 1 3.98 . . 1 . . . . . . . . 2030 1 497 . 1 1 75 75 GLN HB2 H 1 2.35 . . 2 . . . . . . . . 2030 1 498 . 1 1 75 75 GLN HB3 H 1 2.09 . . 2 . . . . . . . . 2030 1 499 . 1 1 75 75 GLN HG2 H 1 2.4 . . 2 . . . . . . . . 2030 1 500 . 1 1 75 75 GLN HG3 H 1 2.53 . . 2 . . . . . . . . 2030 1 501 . 1 1 75 75 GLN HE21 H 1 7.08 . . 2 . . . . . . . . 2030 1 502 . 1 1 75 75 GLN HE22 H 1 8.22 . . 2 . . . . . . . . 2030 1 503 . 1 1 76 76 ALA H H 1 7.91 . . 1 . . . . . . . . 2030 1 504 . 1 1 76 76 ALA HA H 1 4.18 . . 1 . . . . . . . . 2030 1 505 . 1 1 76 76 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 2030 1 506 . 1 1 76 76 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 2030 1 507 . 1 1 76 76 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 2030 1 508 . 1 1 77 77 ILE H H 1 8.23 . . 1 . . . . . . . . 2030 1 509 . 1 1 77 77 ILE HA H 1 3.58 . . 1 . . . . . . . . 2030 1 510 . 1 1 77 77 ILE HB H 1 1.89 . . 1 . . . . . . . . 2030 1 511 . 1 1 77 77 ILE HG12 H 1 .96 . . 2 . . . . . . . . 2030 1 512 . 1 1 77 77 ILE HG13 H 1 1.09 . . 2 . . . . . . . . 2030 1 513 . 1 1 77 77 ILE HG21 H 1 .67 . . 1 . . . . . . . . 2030 1 514 . 1 1 77 77 ILE HG22 H 1 .67 . . 1 . . . . . . . . 2030 1 515 . 1 1 77 77 ILE HG23 H 1 .67 . . 1 . . . . . . . . 2030 1 516 . 1 1 77 77 ILE HD11 H 1 1.04 . . 1 . . . . . . . . 2030 1 517 . 1 1 77 77 ILE HD12 H 1 1.04 . . 1 . . . . . . . . 2030 1 518 . 1 1 77 77 ILE HD13 H 1 1.04 . . 1 . . . . . . . . 2030 1 519 . 1 1 78 78 SER H H 1 8.54 . . 1 . . . . . . . . 2030 1 520 . 1 1 78 78 SER HA H 1 4.07 . . 1 . . . . . . . . 2030 1 521 . 1 1 78 78 SER HB2 H 1 4.19 . . 1 . . . . . . . . 2030 1 522 . 1 1 78 78 SER HB3 H 1 4.19 . . 1 . . . . . . . . 2030 1 523 . 1 1 79 79 ASP H H 1 7.97 . . 1 . . . . . . . . 2030 1 524 . 1 1 79 79 ASP HA H 1 4.43 . . 1 . . . . . . . . 2030 1 525 . 1 1 79 79 ASP HB2 H 1 2.68 . . 2 . . . . . . . . 2030 1 526 . 1 1 79 79 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 2030 1 527 . 1 1 80 80 VAL H H 1 7.84 . . 1 . . . . . . . . 2030 1 528 . 1 1 80 80 VAL HA H 1 3.8 . . 1 . . . . . . . . 2030 1 529 . 1 1 80 80 VAL HB H 1 2.14 . . 1 . . . . . . . . 2030 1 530 . 1 1 80 80 VAL HG11 H 1 .92 . . 2 . . . . . . . . 2030 1 531 . 1 1 80 80 VAL HG12 H 1 .92 . . 2 . . . . . . . . 2030 1 532 . 1 1 80 80 VAL HG13 H 1 .92 . . 2 . . . . . . . . 2030 1 533 . 1 1 80 80 VAL HG21 H 1 1.12 . . 2 . . . . . . . . 2030 1 534 . 1 1 80 80 VAL HG22 H 1 1.12 . . 2 . . . . . . . . 2030 1 535 . 1 1 80 80 VAL HG23 H 1 1.12 . . 2 . . . . . . . . 2030 1 536 . 1 1 81 81 LEU H H 1 8.02 . . 1 . . . . . . . . 2030 1 537 . 1 1 81 81 LEU HA H 1 3.68 . . 1 . . . . . . . . 2030 1 538 . 1 1 81 81 LEU HB2 H 1 1.36 . . 2 . . . . . . . . 2030 1 539 . 1 1 81 81 LEU HB3 H 1 1.7 . . 2 . . . . . . . . 2030 1 540 . 1 1 81 81 LEU HG H 1 1.47 . . 1 . . . . . . . . 2030 1 541 . 1 1 81 81 LEU HD11 H 1 .18 . . 2 . . . . . . . . 2030 1 542 . 1 1 81 81 LEU HD12 H 1 .18 . . 2 . . . . . . . . 2030 1 543 . 1 1 81 81 LEU HD13 H 1 .18 . . 2 . . . . . . . . 2030 1 544 . 1 1 81 81 LEU HD21 H 1 .45 . . 2 . . . . . . . . 2030 1 545 . 1 1 81 81 LEU HD22 H 1 .45 . . 2 . . . . . . . . 2030 1 546 . 1 1 81 81 LEU HD23 H 1 .45 . . 2 . . . . . . . . 2030 1 547 . 1 1 82 82 SER H H 1 7.44 . . 1 . . . . . . . . 2030 1 548 . 1 1 82 82 SER HA H 1 4.35 . . 1 . . . . . . . . 2030 1 549 . 1 1 82 82 SER HB2 H 1 3.92 . . 1 . . . . . . . . 2030 1 550 . 1 1 82 82 SER HB3 H 1 3.92 . . 1 . . . . . . . . 2030 1 551 . 1 1 83 83 LYS H H 1 8.78 . . 1 . . . . . . . . 2030 1 552 . 1 1 83 83 LYS HA H 1 4.03 . . 1 . . . . . . . . 2030 1 553 . 1 1 83 83 LYS HB2 H 1 1.88 . . 2 . . . . . . . . 2030 1 554 . 1 1 83 83 LYS HB3 H 1 2 . . 2 . . . . . . . . 2030 1 555 . 1 1 83 83 LYS HG2 H 1 1.54 . . 1 . . . . . . . . 2030 1 556 . 1 1 83 83 LYS HG3 H 1 1.54 . . 1 . . . . . . . . 2030 1 557 . 1 1 83 83 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 2030 1 558 . 1 1 83 83 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 2030 1 559 . 1 1 83 83 LYS HE2 H 1 2.97 . . 1 . . . . . . . . 2030 1 560 . 1 1 83 83 LYS HE3 H 1 2.97 . . 1 . . . . . . . . 2030 1 561 . 1 1 84 84 GLU H H 1 8.18 . . 1 . . . . . . . . 2030 1 562 . 1 1 84 84 GLU HA H 1 4.28 . . 1 . . . . . . . . 2030 1 563 . 1 1 84 84 GLU HB2 H 1 1.79 . . 2 . . . . . . . . 2030 1 564 . 1 1 84 84 GLU HB3 H 1 2.35 . . 2 . . . . . . . . 2030 1 565 . 1 1 84 84 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 2030 1 566 . 1 1 84 84 GLU HG3 H 1 2.51 . . 2 . . . . . . . . 2030 1 567 . 1 1 85 85 GLY H H 1 7.52 . . 1 . . . . . . . . 2030 1 568 . 1 1 85 85 GLY HA2 H 1 3.88 . . 2 . . . . . . . . 2030 1 569 . 1 1 85 85 GLY HA3 H 1 3.76 . . 2 . . . . . . . . 2030 1 570 . 1 1 86 86 LEU H H 1 8.08 . . 1 . . . . . . . . 2030 1 571 . 1 1 86 86 LEU HA H 1 4.48 . . 1 . . . . . . . . 2030 1 572 . 1 1 86 86 LEU HB2 H 1 1.95 . . 2 . . . . . . . . 2030 1 573 . 1 1 86 86 LEU HB3 H 1 2.3 . . 2 . . . . . . . . 2030 1 574 . 1 1 87 87 THR H H 1 7.33 . . 1 . . . . . . . . 2030 1 575 . 1 1 87 87 THR HA H 1 4.89 . . 1 . . . . . . . . 2030 1 576 . 1 1 87 87 THR HB H 1 4.56 . . 1 . . . . . . . . 2030 1 577 . 1 1 87 87 THR HG21 H 1 1.03 . . 1 . . . . . . . . 2030 1 578 . 1 1 87 87 THR HG22 H 1 1.03 . . 1 . . . . . . . . 2030 1 579 . 1 1 87 87 THR HG23 H 1 1.03 . . 1 . . . . . . . . 2030 1 stop_ save_