data_7318 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 7318 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Structural characteristation of the folding intermediate of the colicin inhibitor protein Im7.' 'structural and dynamic analysis' 'The data from the entries that make up this study were used to characterise the conformational properties of the trapped on-pathway folding intermediate of bacterial immunity protein Im7.' 7318 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'conformational properties' 7318 1 . intermediate 7318 1 . NMR 7318 1 . 'protein folding' 7318 1 . SAXS 7318 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7318 _Entry.Title ; Backbone 1HN, 15N, and 13C Chemical Shift Assignments for wt Im7* (* denotes his-tag) and its variants, Im7*L53AI54A and Im7*YY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-10-17 _Entry.Accession_date 2006-10-17 _Entry.Last_release_date 2007-05-04 _Entry.Original_release_date 2007-05-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'The variants of wt Im7* (L53AI54A and YY) show biochemical and biophysical properties resembling the kinetic protein folding intermediate of wt Im7*. These variants have therefore been studied by NMR to obtain structural and dynamic information of the protein folding intermediate. This entry consists of backbone 1HN, 15N and 13C chemical shifts of the three proteins.' _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 Sara Whittaker . B.-M. . 7318 2 Graham Spence . R. . 7318 3 Guenter Grossmann . J. . 7318 4 Sheena Radford . E. . 7318 5 Geoffrey Moore . R. . 7318 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7318 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 202 7318 '15N chemical shifts' 68 7318 '1H chemical shifts' 101 7318 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 . . 2007-05-04 2006-10-17 original author . 7318 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 7316 colicin_E7_inhibitor_polypeptide,_Im7* 7318 . 7317 L53AI54A_variant_of_Im7* 7318 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 7318 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17188712 _Citation.Full_citation . _Citation.Title ; NMR analysis of the conformational properties of the trapped on-pathway folding intermediate of the bacterial immunity protein Im7. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 366 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1001 _Citation.Page_last 1015 _Citation.Year 2007 _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 Sara Whittaker . B.-M. . 7318 1 2 Graham Spence . R. . 7318 1 3 Guenter Grossmann . J. . 7318 1 4 Sheena Radford . E. . 7318 1 5 Geoffrey Moore . R. . 7318 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Im7 7318 1 intermediate 7318 1 NMR 7318 1 'partially folded' 7318 1 'Protein folding' 7318 1 SAXS 7318 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7318 _Assembly.ID 1 _Assembly.Name Monomer _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange yes _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 protein 7318 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 Monomer 1 $YY_variant_of_Im7* . . yes native no yes . . . 7318 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Inhibitor protein of the endonuclease Colicin E7.' 7318 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_YY_variant_of_Im7* _Entity.Sf_category entity _Entity.Sf_framecode YY_variant_of_Im7* _Entity.Entry_ID 7318 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name YY _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details Monomer _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEHHHHHHELKNSISDYTEA EFVQLLKEIEKENVAATDDV LDVLLEHFVKITEHPDGGGG GYYPSDNRDDSPEGIVKEIK EWRAANGKPGFKQG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; M E H H H H H H 2,E 3,L ; _Entity.Polymer_author_seq_details ; The sequence of YY contains an N-terminal His-tag. Residue numbering starts at residue 2 of wt Im7 (no his-tag). Compared with Im7*, the residues T51-I54 have been mutated to Gly. ; _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2015-01-28 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 GB EYB47026 . "colicin immunity protein, partial [Escherichia coli]" . . . . . 52.13 53 100.00 100.00 2.85e-24 . . . . 7318 1 2 no REF WP_032277812 . "colicin transporter, partial [Escherichia coli]" . . . . . 52.13 53 100.00 100.00 2.85e-24 . . . . 7318 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Trapped protein folding intermediate of Im7*' 7318 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID YY . 7318 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 -8 MET . 7318 1 2 -7 GLU . 7318 1 3 -6 HIS . 7318 1 4 -5 HIS . 7318 1 5 -4 HIS . 7318 1 6 -3 HIS . 7318 1 7 -2 HIS . 7318 1 8 -1 HIS . 7318 1 9 2 GLU . 7318 1 10 3 LEU . 7318 1 11 4 LYS . 7318 1 12 5 ASN . 7318 1 13 6 SER . 7318 1 14 7 ILE . 7318 1 15 8 SER . 7318 1 16 9 ASP . 7318 1 17 10 TYR . 7318 1 18 11 THR . 7318 1 19 12 GLU . 7318 1 20 13 ALA . 7318 1 21 14 GLU . 7318 1 22 15 PHE . 7318 1 23 16 VAL . 7318 1 24 17 GLN . 7318 1 25 18 LEU . 7318 1 26 19 LEU . 7318 1 27 20 LYS . 7318 1 28 21 GLU . 7318 1 29 22 ILE . 7318 1 30 23 GLU . 7318 1 31 24 LYS . 7318 1 32 25 GLU . 7318 1 33 26 ASN . 7318 1 34 27 VAL . 7318 1 35 28 ALA . 7318 1 36 29 ALA . 7318 1 37 30 THR . 7318 1 38 31 ASP . 7318 1 39 32 ASP . 7318 1 40 33 VAL . 7318 1 41 34 LEU . 7318 1 42 35 ASP . 7318 1 43 36 VAL . 7318 1 44 37 LEU . 7318 1 45 38 LEU . 7318 1 46 39 GLU . 7318 1 47 40 HIS . 7318 1 48 41 PHE . 7318 1 49 42 VAL . 7318 1 50 43 LYS . 7318 1 51 44 ILE . 7318 1 52 45 THR . 7318 1 53 46 GLU . 7318 1 54 47 HIS . 7318 1 55 48 PRO . 7318 1 56 49 ASP . 7318 1 57 50 GLY . 7318 1 58 51 GLY . 7318 1 59 52 GLY . 7318 1 60 53 GLY . 7318 1 61 54 GLY . 7318 1 62 55 TYR . 7318 1 63 56 TYR . 7318 1 64 57 PRO . 7318 1 65 58 SER . 7318 1 66 59 ASP . 7318 1 67 60 ASN . 7318 1 68 61 ARG . 7318 1 69 62 ASP . 7318 1 70 63 ASP . 7318 1 71 64 SER . 7318 1 72 65 PRO . 7318 1 73 66 GLU . 7318 1 74 67 GLY . 7318 1 75 68 ILE . 7318 1 76 69 VAL . 7318 1 77 70 LYS . 7318 1 78 71 GLU . 7318 1 79 72 ILE . 7318 1 80 73 LYS . 7318 1 81 74 GLU . 7318 1 82 75 TRP . 7318 1 83 76 ARG . 7318 1 84 77 ALA . 7318 1 85 78 ALA . 7318 1 86 79 ASN . 7318 1 87 80 GLY . 7318 1 88 81 LYS . 7318 1 89 82 PRO . 7318 1 90 83 GLY . 7318 1 91 84 PHE . 7318 1 92 85 LYS . 7318 1 93 86 GLN . 7318 1 94 87 GLY . 7318 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 7318 1 . GLU 2 2 7318 1 . HIS 3 3 7318 1 . HIS 4 4 7318 1 . HIS 5 5 7318 1 . HIS 6 6 7318 1 . HIS 7 7 7318 1 . HIS 8 8 7318 1 . GLU 9 9 7318 1 . LEU 10 10 7318 1 . LYS 11 11 7318 1 . ASN 12 12 7318 1 . SER 13 13 7318 1 . ILE 14 14 7318 1 . SER 15 15 7318 1 . ASP 16 16 7318 1 . TYR 17 17 7318 1 . THR 18 18 7318 1 . GLU 19 19 7318 1 . ALA 20 20 7318 1 . GLU 21 21 7318 1 . PHE 22 22 7318 1 . VAL 23 23 7318 1 . GLN 24 24 7318 1 . LEU 25 25 7318 1 . LEU 26 26 7318 1 . LYS 27 27 7318 1 . GLU 28 28 7318 1 . ILE 29 29 7318 1 . GLU 30 30 7318 1 . LYS 31 31 7318 1 . GLU 32 32 7318 1 . ASN 33 33 7318 1 . VAL 34 34 7318 1 . ALA 35 35 7318 1 . ALA 36 36 7318 1 . THR 37 37 7318 1 . ASP 38 38 7318 1 . ASP 39 39 7318 1 . VAL 40 40 7318 1 . LEU 41 41 7318 1 . ASP 42 42 7318 1 . VAL 43 43 7318 1 . LEU 44 44 7318 1 . LEU 45 45 7318 1 . GLU 46 46 7318 1 . HIS 47 47 7318 1 . PHE 48 48 7318 1 . VAL 49 49 7318 1 . LYS 50 50 7318 1 . ILE 51 51 7318 1 . THR 52 52 7318 1 . GLU 53 53 7318 1 . HIS 54 54 7318 1 . PRO 55 55 7318 1 . ASP 56 56 7318 1 . GLY 57 57 7318 1 . GLY 58 58 7318 1 . GLY 59 59 7318 1 . GLY 60 60 7318 1 . GLY 61 61 7318 1 . TYR 62 62 7318 1 . TYR 63 63 7318 1 . PRO 64 64 7318 1 . SER 65 65 7318 1 . ASP 66 66 7318 1 . ASN 67 67 7318 1 . ARG 68 68 7318 1 . ASP 69 69 7318 1 . ASP 70 70 7318 1 . SER 71 71 7318 1 . PRO 72 72 7318 1 . GLU 73 73 7318 1 . GLY 74 74 7318 1 . ILE 75 75 7318 1 . VAL 76 76 7318 1 . LYS 77 77 7318 1 . GLU 78 78 7318 1 . ILE 79 79 7318 1 . LYS 80 80 7318 1 . GLU 81 81 7318 1 . TRP 82 82 7318 1 . ARG 83 83 7318 1 . ALA 84 84 7318 1 . ALA 85 85 7318 1 . ASN 86 86 7318 1 . GLY 87 87 7318 1 . LYS 88 88 7318 1 . PRO 89 89 7318 1 . GLY 90 90 7318 1 . PHE 91 91 7318 1 . LYS 92 92 7318 1 . GLN 93 93 7318 1 . GLY 94 94 7318 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 7318 _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 $YY_variant_of_Im7* . 562 organism no . 'Escherichia coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 7318 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 7318 _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 $YY_variant_of_Im7* . 'recombinant technology' . 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 7318 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7318 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'doubly-labelled (13C/15N) Im7*YY sample for backbone resonance assignments.' _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 Im7* '[U-13C; U-15N]' . . 1 $YY_variant_of_Im7* . protein 1 . . mM 0.2 . . . 7318 1 2 'potassium phosphate buffer' . . . . . . . 50 . . mM . . . . 7318 1 3 'sodium sulphate' . . . . . . . 400 . . mM . . . . 7318 1 4 H2O . . . . . . . 90 . . % . . . . 7318 1 5 D2O . . . . . . . 10 . . % . . . . 7318 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7318 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'singly-labelled (15N) Im7* sample for relaxation data measurement and 15N-edited NOESY experiment.' _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 Im7* '[U-99% 15N]' . . 1 $YY_variant_of_Im7* . protein 1 . . mM 0.2 . . . 7318 2 2 'potassium phosphate buffer' . . . . . . . 50 . . mM . . . . 7318 2 3 'sodium sulphate' . . . . . . . 400 . . mM . . . . 7318 2 4 H2O . . . . . . . 90 . . % . . . . 7318 2 5 D2O . . . . . . . 10 . . % . . . . 7318 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7318 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Used for all NMR experiments.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 0.2 pH 7318 1 temperature 298 0.1 K 7318 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7318 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 7318 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 7318 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7318 _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 '1H15N HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 2 HNCO no . . . . . . . . . . 4 $Samples_1_and_3_and_5 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 3 HNCA no . . . . . . . . . . 4 $Samples_3_and_5 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 4 HNCOCA no . . . . . . . . . . 4 $Samples_3_and_5_again . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 5 CBCACONH no . . . . . . . . . . 4 $Samples_3_and_5_again2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 6 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 7 '1H-1H-15N NOESY-HSQC' no . . . . . . . . . . . . . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7318 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7318 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '1H chemical shifts referenced directly against external DSS; 15N and 13C referenced indirectly to DSS using absolute frequency ratios at 298K.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $citation_1 . . 1 $citation_1 7318 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $citation_1 . . 1 $citation_1 7318 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $citation_1 . . 1 $citation_1 7318 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_Im7*_YY_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Im7*_YY_chemical_shifts _Assigned_chem_shift_list.Entry_ID 7318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err . _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 'Backbone HN, N and C chemical shifts.' _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 1H15N_HSQC 1 $sample_1 isotropic 7318 1 2 HNCO 1 $sample_1 isotropic 7318 1 3 HNCA 1 $sample_1 isotropic 7318 1 4 HNCOCA 1 $sample_1 isotropic 7318 1 5 CBCACONH 1 $sample_1 isotropic 7318 1 7 1H-1H-15N_NOESY-HSQC 2 $sample_2 isotropic 7318 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $NMRView . . 7318 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 9 9 GLU HA H 1 4.270 0.01 . 1 . . . . 2 GLU HA . 7318 1 2 . 1 1 9 9 GLU C C 13 176.183 0.2 . 1 . . . . 2 GLU C . 7318 1 3 . 1 1 9 9 GLU CA C 13 56.241 0.2 . 1 . . . . 2 GLU CA . 7318 1 4 . 1 1 9 9 GLU CB C 13 30.114 0.2 . 1 . . . . 2 GLU CB . 7318 1 5 . 1 1 10 10 LEU H H 1 8.337 0.01 . 1 . . . . 3 LEU HN . 7318 1 6 . 1 1 10 10 LEU C C 13 177.530 0.2 . 1 . . . . 3 LEU C . 7318 1 7 . 1 1 10 10 LEU CA C 13 54.770 0.2 . 1 . . . . 3 LEU CA . 7318 1 8 . 1 1 10 10 LEU CB C 13 42.523 0.2 . 1 . . . . 3 LEU CB . 7318 1 9 . 1 1 10 10 LEU N N 15 124.169 0.1 . 1 . . . . 3 LEU N . 7318 1 10 . 1 1 11 11 LYS H H 1 8.035 0.01 . 1 . . . . 4 LYS HN . 7318 1 11 . 1 1 11 11 LYS C C 13 175.878 0.2 . 1 . . . . 4 LYS C . 7318 1 12 . 1 1 11 11 LYS CA C 13 56.060 0.2 . 1 . . . . 4 LYS CA . 7318 1 13 . 1 1 11 11 LYS CB C 13 32.950 0.2 . 1 . . . . 4 LYS CB . 7318 1 14 . 1 1 11 11 LYS N N 15 121.541 0.1 . 1 . . . . 4 LYS N . 7318 1 15 . 1 1 12 12 ASN H H 1 8.460 0.01 . 1 . . . . 5 ASN HN . 7318 1 16 . 1 1 12 12 ASN C C 13 175.221 0.2 . 1 . . . . 5 ASN C . 7318 1 17 . 1 1 12 12 ASN CA C 13 55.630 0.2 . 1 . . . . 5 ASN CA . 7318 1 18 . 1 1 12 12 ASN CB C 13 39.633 0.2 . 1 . . . . 5 ASN CB . 7318 1 19 . 1 1 12 12 ASN N N 15 116.900 0.1 . 1 . . . . 5 ASN N . 7318 1 20 . 1 1 13 13 SER H H 1 8.231 0.01 . 1 . . . . 6 SER HN . 7318 1 21 . 1 1 13 13 SER CA C 13 56.330 0.2 . 1 . . . . 6 SER CA . 7318 1 22 . 1 1 13 13 SER N N 15 112.083 0.1 . 1 . . . . 6 SER N . 7318 1 23 . 1 1 15 15 SER HA H 1 4.460 0.01 . 1 . . . . 8 SER HA . 7318 1 24 . 1 1 15 15 SER C C 13 174.118 0.2 . 1 . . . . 8 SER C . 7318 1 25 . 1 1 15 15 SER CA C 13 59.738 0.2 . 1 . . . . 8 SER CA . 7318 1 26 . 1 1 15 15 SER CB C 13 63.102 0.2 . 1 . . . . 8 SER CB . 7318 1 27 . 1 1 16 16 ASP H H 1 7.797 0.01 . 1 . . . . 9 ASP HN . 7318 1 28 . 1 1 16 16 ASP C C 13 175.793 0.2 . 1 . . . . 9 ASP C . 7318 1 29 . 1 1 16 16 ASP CA C 13 55.020 0.2 . 1 . . . . 9 ASP CA . 7318 1 30 . 1 1 16 16 ASP CB C 13 42.480 0.2 . 1 . . . . 9 ASP CB . 7318 1 31 . 1 1 16 16 ASP N N 15 118.483 0.1 . 1 . . . . 9 ASP N . 7318 1 32 . 1 1 17 17 TYR H H 1 8.139 0.01 . 1 . . . . 10 TYR HN . 7318 1 33 . 1 1 17 17 TYR C C 13 177.422 0.2 . 1 . . . . 10 TYR C . 7318 1 34 . 1 1 17 17 TYR CA C 13 57.639 0.2 . 1 . . . . 10 TYR CA . 7318 1 35 . 1 1 17 17 TYR N N 15 120.072 0.1 . 1 . . . . 10 TYR N . 7318 1 36 . 1 1 18 18 THR H H 1 8.795 0.01 . 1 . . . . 11 THR HN . 7318 1 37 . 1 1 18 18 THR HA H 1 4.690 0.01 . 1 . . . . 11 THR HA . 7318 1 38 . 1 1 18 18 THR C C 13 175.662 0.2 . 1 . . . . 11 THR C . 7318 1 39 . 1 1 18 18 THR CA C 13 60.632 0.2 . 1 . . . . 11 THR CA . 7318 1 40 . 1 1 18 18 THR CB C 13 70.552 0.2 . 1 . . . . 11 THR CB . 7318 1 41 . 1 1 18 18 THR N N 15 112.243 0.1 . 1 . . . . 11 THR N . 7318 1 42 . 1 1 19 19 GLU H H 1 9.096 0.01 . 1 . . . . 12 GLU HN . 7318 1 43 . 1 1 19 19 GLU C C 13 178.022 0.2 . 1 . . . . 12 GLU C . 7318 1 44 . 1 1 19 19 GLU CA C 13 60.380 0.2 . 1 . . . . 12 GLU CA . 7318 1 45 . 1 1 19 19 GLU CB C 13 29.539 0.2 . 1 . . . . 12 GLU CB . 7318 1 46 . 1 1 19 19 GLU N N 15 122.887 0.1 . 1 . . . . 12 GLU N . 7318 1 47 . 1 1 20 20 ALA H H 1 8.333 0.01 . 1 . . . . 13 ALA HN . 7318 1 48 . 1 1 20 20 ALA C C 13 181.484 0.2 . 1 . . . . 13 ALA C . 7318 1 49 . 1 1 20 20 ALA CA C 13 54.867 0.2 . 1 . . . . 13 ALA CA . 7318 1 50 . 1 1 20 20 ALA CB C 13 18.478 0.2 . 1 . . . . 13 ALA CB . 7318 1 51 . 1 1 20 20 ALA N N 15 118.635 0.1 . 1 . . . . 13 ALA N . 7318 1 52 . 1 1 21 21 GLU H H 1 7.985 0.01 . 1 . . . . 14 GLU HN . 7318 1 53 . 1 1 21 21 GLU HA H 1 4.010 0.01 . 1 . . . . 14 GLU HA . 7318 1 54 . 1 1 21 21 GLU C C 13 179.436 0.2 . 1 . . . . 14 GLU C . 7318 1 55 . 1 1 21 21 GLU CA C 13 58.525 0.2 . 1 . . . . 14 GLU CA . 7318 1 56 . 1 1 21 21 GLU CB C 13 31.125 0.2 . 1 . . . . 14 GLU CB . 7318 1 57 . 1 1 21 21 GLU N N 15 118.844 0.1 . 1 . . . . 14 GLU N . 7318 1 58 . 1 1 22 22 PHE H H 1 8.526 0.01 . 1 . . . . 15 PHE HN . 7318 1 59 . 1 1 22 22 PHE C C 13 176.998 0.2 . 1 . . . . 15 PHE C . 7318 1 60 . 1 1 22 22 PHE CA C 13 61.937 0.2 . 1 . . . . 15 PHE CA . 7318 1 61 . 1 1 22 22 PHE CB C 13 40.088 0.2 . 1 . . . . 15 PHE CB . 7318 1 62 . 1 1 22 22 PHE N N 15 123.545 0.1 . 1 . . . . 15 PHE N . 7318 1 63 . 1 1 23 23 VAL H H 1 8.484 0.01 . 1 . . . . 16 VAL HN . 7318 1 64 . 1 1 23 23 VAL HA H 1 3.330 0.01 . 1 . . . . 16 VAL HA . 7318 1 65 . 1 1 23 23 VAL C C 13 177.598 0.2 . 1 . . . . 16 VAL C . 7318 1 66 . 1 1 23 23 VAL CA C 13 67.199 0.2 . 1 . . . . 16 VAL CA . 7318 1 67 . 1 1 23 23 VAL CB C 13 31.705 0.2 . 1 . . . . 16 VAL CB . 7318 1 68 . 1 1 23 23 VAL N N 15 118.289 0.1 . 1 . . . . 16 VAL N . 7318 1 69 . 1 1 24 24 GLN H H 1 7.581 0.01 . 1 . . . . 17 GLN HN . 7318 1 70 . 1 1 24 24 GLN HA H 1 3.890 0.01 . 1 . . . . 17 GLN HA . 7318 1 71 . 1 1 24 24 GLN C C 13 177.865 0.2 . 1 . . . . 17 GLN C . 7318 1 72 . 1 1 24 24 GLN CA C 13 58.808 0.2 . 1 . . . . 17 GLN CA . 7318 1 73 . 1 1 24 24 GLN CB C 13 28.029 0.2 . 1 . . . . 17 GLN CB . 7318 1 74 . 1 1 24 24 GLN N N 15 117.691 0.1 . 1 . . . . 17 GLN N . 7318 1 75 . 1 1 25 25 LEU H H 1 7.683 0.01 . 1 . . . . 18 LEU HN . 7318 1 76 . 1 1 25 25 LEU HA H 1 4.010 0.01 . 1 . . . . 18 LEU HA . 7318 1 77 . 1 1 25 25 LEU C C 13 178.392 0.2 . 1 . . . . 18 LEU C . 7318 1 78 . 1 1 25 25 LEU CA C 13 58.073 0.2 . 1 . . . . 18 LEU CA . 7318 1 79 . 1 1 25 25 LEU CB C 13 41.246 0.2 . 1 . . . . 18 LEU CB . 7318 1 80 . 1 1 25 25 LEU N N 15 121.467 0.1 . 1 . . . . 18 LEU N . 7318 1 81 . 1 1 26 26 LEU H H 1 7.795 0.01 . 1 . . . . 19 LEU HN . 7318 1 82 . 1 1 26 26 LEU C C 13 179.780 0.2 . 1 . . . . 19 LEU C . 7318 1 83 . 1 1 26 26 LEU CA C 13 57.761 0.2 . 1 . . . . 19 LEU CA . 7318 1 84 . 1 1 26 26 LEU CB C 13 40.983 0.2 . 1 . . . . 19 LEU CB . 7318 1 85 . 1 1 26 26 LEU N N 15 117.491 0.1 . 1 . . . . 19 LEU N . 7318 1 86 . 1 1 27 27 LYS H H 1 8.176 0.01 . 1 . . . . 20 LYS HN . 7318 1 87 . 1 1 27 27 LYS HA H 1 4.180 0.01 . 1 . . . . 20 LYS HA . 7318 1 88 . 1 1 27 27 LYS C C 13 179.497 0.2 . 1 . . . . 20 LYS C . 7318 1 89 . 1 1 27 27 LYS CA C 13 59.583 0.2 . 1 . . . . 20 LYS CA . 7318 1 90 . 1 1 27 27 LYS CB C 13 32.453 0.2 . 1 . . . . 20 LYS CB . 7318 1 91 . 1 1 27 27 LYS N N 15 118.914 0.1 . 1 . . . . 20 LYS N . 7318 1 92 . 1 1 28 28 GLU H H 1 8.127 0.01 . 1 . . . . 21 GLU HN . 7318 1 93 . 1 1 28 28 GLU HA H 1 4.070 0.01 . 1 . . . . 21 GLU HA . 7318 1 94 . 1 1 28 28 GLU C C 13 179.270 0.2 . 1 . . . . 21 GLU C . 7318 1 95 . 1 1 28 28 GLU CA C 13 58.976 0.2 . 1 . . . . 21 GLU CA . 7318 1 96 . 1 1 28 28 GLU CB C 13 29.483 0.2 . 1 . . . . 21 GLU CB . 7318 1 97 . 1 1 28 28 GLU N N 15 120.495 0.1 . 1 . . . . 21 GLU N . 7318 1 98 . 1 1 29 29 ILE H H 1 8.102 0.01 . 1 . . . . 22 ILE HN . 7318 1 99 . 1 1 29 29 ILE C C 13 178.330 0.2 . 1 . . . . 22 ILE C . 7318 1 100 . 1 1 29 29 ILE CA C 13 64.144 0.2 . 1 . . . . 22 ILE CA . 7318 1 101 . 1 1 29 29 ILE CB C 13 37.738 0.2 . 1 . . . . 22 ILE CB . 7318 1 102 . 1 1 29 29 ILE N N 15 119.664 0.1 . 1 . . . . 22 ILE N . 7318 1 103 . 1 1 30 30 GLU H H 1 7.978 0.01 . 1 . . . . 23 GLU HN . 7318 1 104 . 1 1 30 30 GLU HA H 1 4.040 0.01 . 1 . . . . 23 GLU HA . 7318 1 105 . 1 1 30 30 GLU C C 13 178.179 0.2 . 1 . . . . 23 GLU C . 7318 1 106 . 1 1 30 30 GLU CA C 13 58.827 0.2 . 1 . . . . 23 GLU CA . 7318 1 107 . 1 1 30 30 GLU CB C 13 29.789 0.2 . 1 . . . . 23 GLU CB . 7318 1 108 . 1 1 30 30 GLU N N 15 120.490 0.1 . 1 . . . . 23 GLU N . 7318 1 109 . 1 1 31 31 LYS H H 1 7.677 0.01 . 1 . . . . 24 LYS HN . 7318 1 110 . 1 1 31 31 LYS HA H 1 4.130 0.01 . 1 . . . . 24 LYS HA . 7318 1 111 . 1 1 31 31 LYS C C 13 177.878 0.2 . 1 . . . . 24 LYS C . 7318 1 112 . 1 1 31 31 LYS CA C 13 57.887 0.2 . 1 . . . . 24 LYS CA . 7318 1 113 . 1 1 31 31 LYS CB C 13 32.854 0.2 . 1 . . . . 24 LYS CB . 7318 1 114 . 1 1 31 31 LYS N N 15 118.128 0.1 . 1 . . . . 24 LYS N . 7318 1 115 . 1 1 32 32 GLU H H 1 7.933 0.01 . 1 . . . . 25 GLU HN . 7318 1 116 . 1 1 32 32 GLU HA H 1 4.260 0.01 . 1 . . . . 25 GLU HA . 7318 1 117 . 1 1 32 32 GLU C C 13 176.753 0.2 . 1 . . . . 25 GLU C . 7318 1 118 . 1 1 32 32 GLU CA C 13 56.902 0.2 . 1 . . . . 25 GLU CA . 7318 1 119 . 1 1 32 32 GLU CB C 13 29.769 0.2 . 1 . . . . 25 GLU CB . 7318 1 120 . 1 1 32 32 GLU N N 15 117.718 0.1 . 1 . . . . 25 GLU N . 7318 1 121 . 1 1 33 33 ASN H H 1 8.055 0.01 . 1 . . . . 26 ASN HN . 7318 1 122 . 1 1 33 33 ASN HA H 1 4.780 0.01 . 1 . . . . 26 ASN HA . 7318 1 123 . 1 1 33 33 ASN C C 13 175.427 0.2 . 1 . . . . 26 ASN C . 7318 1 124 . 1 1 33 33 ASN CA C 13 53.653 0.2 . 1 . . . . 26 ASN CA . 7318 1 125 . 1 1 33 33 ASN CB C 13 38.929 0.2 . 1 . . . . 26 ASN CB . 7318 1 126 . 1 1 33 33 ASN N N 15 117.471 0.1 . 1 . . . . 26 ASN N . 7318 1 127 . 1 1 34 34 VAL H H 1 7.962 0.01 . 1 . . . . 27 VAL HN . 7318 1 128 . 1 1 34 34 VAL HA H 1 4.080 0.01 . 1 . . . . 27 VAL HA . 7318 1 129 . 1 1 34 34 VAL C C 13 176.027 0.2 . 1 . . . . 27 VAL C . 7318 1 130 . 1 1 34 34 VAL CA C 13 62.973 0.2 . 1 . . . . 27 VAL CA . 7318 1 131 . 1 1 34 34 VAL CB C 13 32.679 0.2 . 1 . . . . 27 VAL CB . 7318 1 132 . 1 1 34 34 VAL N N 15 119.223 0.1 . 1 . . . . 27 VAL N . 7318 1 133 . 1 1 35 35 ALA H H 1 8.272 0.01 . 1 . . . . 28 ALA HN . 7318 1 134 . 1 1 35 35 ALA C C 13 177.303 0.2 . 1 . . . . 28 ALA C . 7318 1 135 . 1 1 35 35 ALA CA C 13 52.370 0.2 . 1 . . . . 28 ALA CA . 7318 1 136 . 1 1 35 35 ALA CB C 13 19.577 0.2 . 1 . . . . 28 ALA CB . 7318 1 137 . 1 1 35 35 ALA N N 15 124.923 0.1 . 1 . . . . 28 ALA N . 7318 1 138 . 1 1 36 36 ALA H H 1 8.175 0.01 . 1 . . . . 29 ALA HN . 7318 1 139 . 1 1 36 36 ALA C C 13 177.948 0.2 . 1 . . . . 29 ALA C . 7318 1 140 . 1 1 36 36 ALA CA C 13 52.720 0.2 . 1 . . . . 29 ALA CA . 7318 1 141 . 1 1 36 36 ALA CB C 13 19.295 0.2 . 1 . . . . 29 ALA CB . 7318 1 142 . 1 1 36 36 ALA N N 15 122.172 0.1 . 1 . . . . 29 ALA N . 7318 1 143 . 1 1 37 37 THR H H 1 7.994 0.01 . 1 . . . . 30 THR HN . 7318 1 144 . 1 1 37 37 THR C C 13 175.077 0.2 . 1 . . . . 30 THR C . 7318 1 145 . 1 1 37 37 THR CA C 13 62.693 0.2 . 1 . . . . 30 THR CA . 7318 1 146 . 1 1 37 37 THR CB C 13 69.167 0.2 . 1 . . . . 30 THR CB . 7318 1 147 . 1 1 37 37 THR N N 15 112.010 0.1 . 1 . . . . 30 THR N . 7318 1 148 . 1 1 38 38 ASP H H 1 8.305 0.01 . 1 . . . . 31 ASP HN . 7318 1 149 . 1 1 38 38 ASP N N 15 121.306 0.1 . 1 . . . . 31 ASP N . 7318 1 150 . 1 1 39 39 ASP C C 13 177.493 0.2 . 1 . . . . 32 ASP C . 7318 1 151 . 1 1 39 39 ASP CA C 13 55.383 0.2 . 1 . . . . 32 ASP CA . 7318 1 152 . 1 1 39 39 ASP CB C 13 40.956 0.2 . 1 . . . . 32 ASP CB . 7318 1 153 . 1 1 40 40 VAL H H 1 7.841 0.01 . 1 . . . . 33 VAL HN . 7318 1 154 . 1 1 40 40 VAL C C 13 177.337 0.2 . 1 . . . . 33 VAL C . 7318 1 155 . 1 1 40 40 VAL CA C 13 65.152 0.2 . 1 . . . . 33 VAL CA . 7318 1 156 . 1 1 40 40 VAL CB C 13 32.002 0.2 . 1 . . . . 33 VAL CB . 7318 1 157 . 1 1 40 40 VAL N N 15 119.882 0.1 . 1 . . . . 33 VAL N . 7318 1 158 . 1 1 41 41 LEU H H 1 8.247 0.01 . 1 . . . . 34 LEU HN . 7318 1 159 . 1 1 41 41 LEU C C 13 178.149 0.2 . 1 . . . . 34 LEU C . 7318 1 160 . 1 1 41 41 LEU CA C 13 57.617 0.2 . 1 . . . . 34 LEU CA . 7318 1 161 . 1 1 41 41 LEU CB C 13 41.237 0.2 . 1 . . . . 34 LEU CB . 7318 1 162 . 1 1 41 41 LEU N N 15 120.649 0.1 . 1 . . . . 34 LEU N . 7318 1 163 . 1 1 42 42 ASP H H 1 7.953 0.01 . 1 . . . . 35 ASP HN . 7318 1 164 . 1 1 42 42 ASP C C 13 178.620 0.2 . 1 . . . . 35 ASP C . 7318 1 165 . 1 1 42 42 ASP CA C 13 57.348 0.2 . 1 . . . . 35 ASP CA . 7318 1 166 . 1 1 42 42 ASP CB C 13 40.763 0.2 . 1 . . . . 35 ASP CB . 7318 1 167 . 1 1 42 42 ASP N N 15 118.330 0.1 . 1 . . . . 35 ASP N . 7318 1 168 . 1 1 43 43 VAL H H 1 7.582 0.01 . 1 . . . . 36 VAL HN . 7318 1 169 . 1 1 43 43 VAL HA H 1 3.860 0.01 . 1 . . . . 36 VAL HA . 7318 1 170 . 1 1 43 43 VAL C C 13 178.585 0.2 . 1 . . . . 36 VAL C . 7318 1 171 . 1 1 43 43 VAL CA C 13 65.323 0.2 . 1 . . . . 36 VAL CA . 7318 1 172 . 1 1 43 43 VAL CB C 13 32.089 0.2 . 1 . . . . 36 VAL CB . 7318 1 173 . 1 1 43 43 VAL N N 15 118.572 0.1 . 1 . . . . 36 VAL N . 7318 1 174 . 1 1 44 44 LEU H H 1 7.923 0.01 . 1 . . . . 37 LEU HN . 7318 1 175 . 1 1 44 44 LEU HA H 1 4.110 0.01 . 1 . . . . 37 LEU HA . 7318 1 176 . 1 1 44 44 LEU C C 13 178.793 0.2 . 1 . . . . 37 LEU C . 7318 1 177 . 1 1 44 44 LEU CA C 13 57.847 0.2 . 1 . . . . 37 LEU CA . 7318 1 178 . 1 1 44 44 LEU CB C 13 42.486 0.2 . 1 . . . . 37 LEU CB . 7318 1 179 . 1 1 44 44 LEU N N 15 120.795 0.1 . 1 . . . . 37 LEU N . 7318 1 180 . 1 1 45 45 LEU H H 1 8.512 0.01 . 1 . . . . 38 LEU HN . 7318 1 181 . 1 1 45 45 LEU CA C 13 57.780 0.2 . 1 . . . . 38 LEU CA . 7318 1 182 . 1 1 45 45 LEU CB C 13 41.530 0.2 . 1 . . . . 38 LEU CB . 7318 1 183 . 1 1 45 45 LEU N N 15 118.626 0.1 . 1 . . . . 38 LEU N . 7318 1 184 . 1 1 52 52 THR C C 13 174.387 0.2 . 1 . . . . 45 THR C . 7318 1 185 . 1 1 52 52 THR CA C 13 61.965 0.2 . 1 . . . . 45 THR CA . 7318 1 186 . 1 1 52 52 THR CB C 13 69.437 0.2 . 1 . . . . 45 THR CB . 7318 1 187 . 1 1 53 53 GLU H H 1 8.102 0.01 . 1 . . . . 46 GLU HN . 7318 1 188 . 1 1 53 53 GLU CA C 13 56.620 0.2 . 1 . . . . 46 GLU CA . 7318 1 189 . 1 1 53 53 GLU CB C 13 30.400 0.2 . 1 . . . . 46 GLU CB . 7318 1 190 . 1 1 53 53 GLU N N 15 121.931 0.1 . 1 . . . . 46 GLU N . 7318 1 191 . 1 1 55 55 PRO HA H 1 4.390 0.01 . 1 . . . . 48 PRO HA . 7318 1 192 . 1 1 55 55 PRO C C 13 177.103 0.2 . 1 . . . . 48 PRO C . 7318 1 193 . 1 1 55 55 PRO CA C 13 63.857 0.2 . 1 . . . . 48 PRO CA . 7318 1 194 . 1 1 55 55 PRO CB C 13 32.100 0.2 . 1 . . . . 48 PRO CB . 7318 1 195 . 1 1 56 56 ASP H H 1 8.857 0.01 . 1 . . . . 49 ASP HN . 7318 1 196 . 1 1 56 56 ASP HA H 1 4.640 0.01 . 1 . . . . 49 ASP HA . 7318 1 197 . 1 1 56 56 ASP C C 13 177.077 0.2 . 1 . . . . 49 ASP C . 7318 1 198 . 1 1 56 56 ASP CA C 13 54.440 0.2 . 1 . . . . 49 ASP CA . 7318 1 199 . 1 1 56 56 ASP CB C 13 41.129 0.2 . 1 . . . . 49 ASP CB . 7318 1 200 . 1 1 56 56 ASP N N 15 120.020 0.1 . 1 . . . . 49 ASP N . 7318 1 201 . 1 1 57 57 GLY H H 1 8.332 0.01 . 1 . . . . 50 GLY HN . 7318 1 202 . 1 1 57 57 GLY C C 13 174.848 0.2 . 1 . . . . 50 GLY C . 7318 1 203 . 1 1 57 57 GLY CA C 13 45.415 0.2 . 1 . . . . 50 GLY CA . 7318 1 204 . 1 1 57 57 GLY N N 15 109.390 0.1 . 1 . . . . 50 GLY N . 7318 1 205 . 1 1 58 58 GLY H H 1 8.388 0.01 . 1 . . . . 51 GLY HN . 7318 1 206 . 1 1 58 58 GLY N N 15 108.887 0.1 . 1 . . . . 51 GLY N . 7318 1 207 . 1 1 60 60 GLY HA2 H 1 3.960 0.01 . 2 . . . . 53 GLY HA2 . 7318 1 208 . 1 1 60 60 GLY C C 13 174.635 0.2 . 1 . . . . 53 GLY C . 7318 1 209 . 1 1 60 60 GLY CA C 13 45.371 0.2 . 1 . . . . 53 GLY CA . 7318 1 210 . 1 1 61 61 GLY H H 1 8.254 0.01 . 1 . . . . 54 GLY HN . 7318 1 211 . 1 1 61 61 GLY HA2 H 1 3.880 0.01 . 2 . . . . 54 GLY HA2 . 7318 1 212 . 1 1 61 61 GLY C C 13 173.094 0.2 . 1 . . . . 54 GLY C . 7318 1 213 . 1 1 61 61 GLY CA C 13 45.076 0.2 . 1 . . . . 54 GLY CA . 7318 1 214 . 1 1 61 61 GLY N N 15 108.422 0.1 . 1 . . . . 54 GLY N . 7318 1 215 . 1 1 62 62 TYR H H 1 7.934 0.01 . 1 . . . . 55 TYR HN . 7318 1 216 . 1 1 62 62 TYR C C 13 174.701 0.2 . 1 . . . . 55 TYR C . 7318 1 217 . 1 1 62 62 TYR CA C 13 57.779 0.2 . 1 . . . . 55 TYR CA . 7318 1 218 . 1 1 62 62 TYR CB C 13 39.082 0.2 . 1 . . . . 55 TYR CB . 7318 1 219 . 1 1 62 62 TYR N N 15 122.299 0.1 . 1 . . . . 55 TYR N . 7318 1 220 . 1 1 63 63 TYR H H 1 8.096 0.01 . 1 . . . . 56 TYR HN . 7318 1 221 . 1 1 63 63 TYR CA C 13 55.390 0.2 . 1 . . . . 56 TYR CA . 7318 1 222 . 1 1 63 63 TYR CB C 13 38.860 0.2 . 1 . . . . 56 TYR CB . 7318 1 223 . 1 1 63 63 TYR N N 15 124.108 0.1 . 1 . . . . 56 TYR N . 7318 1 224 . 1 1 64 64 PRO HA H 1 4.270 0.01 . 1 . . . . 57 PRO HA . 7318 1 225 . 1 1 64 64 PRO C C 13 176.683 0.2 . 1 . . . . 57 PRO C . 7318 1 226 . 1 1 64 64 PRO CA C 13 62.914 0.2 . 1 . . . . 57 PRO CA . 7318 1 227 . 1 1 64 64 PRO CB C 13 31.956 0.2 . 1 . . . . 57 PRO CB . 7318 1 228 . 1 1 65 65 SER H H 1 8.375 0.01 . 1 . . . . 58 SER HN . 7318 1 229 . 1 1 65 65 SER HA H 1 4.380 0.01 . 1 . . . . 58 SER HA . 7318 1 230 . 1 1 65 65 SER C C 13 174.735 0.2 . 1 . . . . 58 SER C . 7318 1 231 . 1 1 65 65 SER CA C 13 58.355 0.2 . 1 . . . . 58 SER CA . 7318 1 232 . 1 1 65 65 SER CB C 13 63.900 0.2 . 1 . . . . 58 SER CB . 7318 1 233 . 1 1 65 65 SER N N 15 116.274 0.1 . 1 . . . . 58 SER N . 7318 1 234 . 1 1 66 66 ASP H H 1 8.418 0.01 . 1 . . . . 59 ASP HN . 7318 1 235 . 1 1 66 66 ASP HA H 1 4.560 0.01 . 1 . . . . 59 ASP HA . 7318 1 236 . 1 1 66 66 ASP C C 13 176.073 0.2 . 1 . . . . 59 ASP C . 7318 1 237 . 1 1 66 66 ASP CA C 13 54.795 0.2 . 1 . . . . 59 ASP CA . 7318 1 238 . 1 1 66 66 ASP CB C 13 40.958 0.2 . 1 . . . . 59 ASP CB . 7318 1 239 . 1 1 66 66 ASP N N 15 121.838 0.1 . 1 . . . . 59 ASP N . 7318 1 240 . 1 1 67 67 ASN H H 1 8.286 0.01 . 1 . . . . 60 ASN HN . 7318 1 241 . 1 1 67 67 ASN HA H 1 4.710 0.01 . 1 . . . . 60 ASN HA . 7318 1 242 . 1 1 67 67 ASN C C 13 174.822 0.2 . 1 . . . . 60 ASN C . 7318 1 243 . 1 1 67 67 ASN CA C 13 53.112 0.2 . 1 . . . . 60 ASN CA . 7318 1 244 . 1 1 67 67 ASN CB C 13 38.815 0.2 . 1 . . . . 60 ASN CB . 7318 1 245 . 1 1 67 67 ASN N N 15 117.913 0.1 . 1 . . . . 60 ASN N . 7318 1 246 . 1 1 68 68 ARG H H 1 8.006 0.01 . 1 . . . . 61 ARG HN . 7318 1 247 . 1 1 68 68 ARG HA H 1 4.240 0.01 . 1 . . . . 61 ARG HA . 7318 1 248 . 1 1 68 68 ARG C C 13 175.695 0.2 . 1 . . . . 61 ARG C . 7318 1 249 . 1 1 68 68 ARG CA C 13 56.353 0.2 . 1 . . . . 61 ARG CA . 7318 1 250 . 1 1 68 68 ARG CB C 13 31.039 0.2 . 1 . . . . 61 ARG CB . 7318 1 251 . 1 1 68 68 ARG N N 15 121.531 0.1 . 1 . . . . 61 ARG N . 7318 1 252 . 1 1 69 69 ASP H H 1 8.425 0.01 . 1 . . . . 62 ASP HN . 7318 1 253 . 1 1 69 69 ASP C C 13 175.256 0.2 . 1 . . . . 62 ASP C . 7318 1 254 . 1 1 69 69 ASP CA C 13 53.789 0.2 . 1 . . . . 62 ASP CA . 7318 1 255 . 1 1 69 69 ASP CB C 13 41.216 0.2 . 1 . . . . 62 ASP CB . 7318 1 256 . 1 1 69 69 ASP N N 15 122.613 0.1 . 1 . . . . 62 ASP N . 7318 1 257 . 1 1 70 70 ASP H H 1 8.157 0.01 . 1 . . . . 63 ASP HN . 7318 1 258 . 1 1 70 70 ASP HA H 1 4.650 0.01 . 1 . . . . 63 ASP HA . 7318 1 259 . 1 1 70 70 ASP C C 13 175.924 0.2 . 1 . . . . 63 ASP C . 7318 1 260 . 1 1 70 70 ASP CA C 13 53.464 0.2 . 1 . . . . 63 ASP CA . 7318 1 261 . 1 1 70 70 ASP CB C 13 40.623 0.2 . 1 . . . . 63 ASP CB . 7318 1 262 . 1 1 70 70 ASP N N 15 122.542 0.1 . 1 . . . . 63 ASP N . 7318 1 263 . 1 1 71 71 SER H H 1 8.262 0.01 . 1 . . . . 64 SER HN . 7318 1 264 . 1 1 71 71 SER CA C 13 57.030 0.2 . 1 . . . . 64 SER CA . 7318 1 265 . 1 1 71 71 SER CB C 13 63.500 0.2 . 1 . . . . 64 SER CB . 7318 1 266 . 1 1 71 71 SER N N 15 116.361 0.1 . 1 . . . . 64 SER N . 7318 1 267 . 1 1 72 72 PRO C C 13 177.470 0.2 . 1 . . . . 65 PRO C . 7318 1 268 . 1 1 73 73 GLU H H 1 9.130 0.01 . 1 . . . . 66 GLU HN . 7318 1 269 . 1 1 73 73 GLU C C 13 179.470 0.2 . 1 . . . . 66 GLU C . 7318 1 270 . 1 1 73 73 GLU CA C 13 60.433 0.2 . 1 . . . . 66 GLU CA . 7318 1 271 . 1 1 73 73 GLU CB C 13 28.564 0.2 . 1 . . . . 66 GLU CB . 7318 1 272 . 1 1 73 73 GLU N N 15 115.290 0.1 . 1 . . . . 66 GLU N . 7318 1 273 . 1 1 74 74 GLY H H 1 8.179 0.01 . 1 . . . . 67 GLY HN . 7318 1 274 . 1 1 74 74 GLY C C 13 176.788 0.2 . 1 . . . . 67 GLY C . 7318 1 275 . 1 1 74 74 GLY CA C 13 46.728 0.2 . 1 . . . . 67 GLY CA . 7318 1 276 . 1 1 74 74 GLY N N 15 110.880 0.1 . 1 . . . . 67 GLY N . 7318 1 277 . 1 1 75 75 ILE H H 1 8.470 0.01 . 1 . . . . 68 ILE HN . 7318 1 278 . 1 1 75 75 ILE C C 13 178.308 0.2 . 1 . . . . 68 ILE C . 7318 1 279 . 1 1 75 75 ILE CA C 13 64.494 0.2 . 1 . . . . 68 ILE CA . 7318 1 280 . 1 1 75 75 ILE N N 15 124.314 0.1 . 1 . . . . 68 ILE N . 7318 1 281 . 1 1 76 76 VAL H H 1 8.074 0.01 . 1 . . . . 69 VAL HN . 7318 1 282 . 1 1 76 76 VAL HA H 1 3.630 0.01 . 1 . . . . 69 VAL HA . 7318 1 283 . 1 1 76 76 VAL C C 13 177.287 0.2 . 1 . . . . 69 VAL C . 7318 1 284 . 1 1 76 76 VAL CA C 13 67.676 0.2 . 1 . . . . 69 VAL CA . 7318 1 285 . 1 1 76 76 VAL CB C 13 31.270 0.2 . 1 . . . . 69 VAL CB . 7318 1 286 . 1 1 76 76 VAL N N 15 119.101 0.1 . 1 . . . . 69 VAL N . 7318 1 287 . 1 1 77 77 LYS H H 1 7.734 0.01 . 1 . . . . 70 LYS HN . 7318 1 288 . 1 1 77 77 LYS HA H 1 4.020 0.01 . 1 . . . . 70 LYS HA . 7318 1 289 . 1 1 77 77 LYS C C 13 178.585 0.2 . 1 . . . . 70 LYS C . 7318 1 290 . 1 1 77 77 LYS CA C 13 60.149 0.2 . 1 . . . . 70 LYS CA . 7318 1 291 . 1 1 77 77 LYS CB C 13 32.679 0.2 . 1 . . . . 70 LYS CB . 7318 1 292 . 1 1 77 77 LYS N N 15 119.926 0.1 . 1 . . . . 70 LYS N . 7318 1 293 . 1 1 78 78 GLU H H 1 7.861 0.01 . 1 . . . . 71 GLU HN . 7318 1 294 . 1 1 78 78 GLU C C 13 179.915 0.2 . 1 . . . . 71 GLU C . 7318 1 295 . 1 1 78 78 GLU CA C 13 59.413 0.2 . 1 . . . . 71 GLU CA . 7318 1 296 . 1 1 78 78 GLU CB C 13 29.510 0.2 . 1 . . . . 71 GLU CB . 7318 1 297 . 1 1 78 78 GLU N N 15 119.015 0.1 . 1 . . . . 71 GLU N . 7318 1 298 . 1 1 79 79 ILE H H 1 8.684 0.01 . 1 . . . . 72 ILE HN . 7318 1 299 . 1 1 79 79 ILE C C 13 177.997 0.2 . 1 . . . . 72 ILE C . 7318 1 300 . 1 1 79 79 ILE CA C 13 65.513 0.2 . 1 . . . . 72 ILE CA . 7318 1 301 . 1 1 79 79 ILE N N 15 120.905 0.1 . 1 . . . . 72 ILE N . 7318 1 302 . 1 1 80 80 LYS H H 1 8.769 0.01 . 1 . . . . 73 LYS HN . 7318 1 303 . 1 1 80 80 LYS C C 13 180.179 0.2 . 1 . . . . 73 LYS C . 7318 1 304 . 1 1 80 80 LYS CA C 13 60.404 0.2 . 1 . . . . 73 LYS CA . 7318 1 305 . 1 1 80 80 LYS CB C 13 32.845 0.2 . 1 . . . . 73 LYS CB . 7318 1 306 . 1 1 80 80 LYS N N 15 120.103 0.1 . 1 . . . . 73 LYS N . 7318 1 307 . 1 1 81 81 GLU H H 1 8.216 0.01 . 1 . . . . 74 GLU HN . 7318 1 308 . 1 1 81 81 GLU HA H 1 4.120 0.01 . 1 . . . . 74 GLU HA . 7318 1 309 . 1 1 81 81 GLU C C 13 178.943 0.2 . 1 . . . . 74 GLU C . 7318 1 310 . 1 1 81 81 GLU CA C 13 59.232 0.2 . 1 . . . . 74 GLU CA . 7318 1 311 . 1 1 81 81 GLU CB C 13 29.543 0.2 . 1 . . . . 74 GLU CB . 7318 1 312 . 1 1 81 81 GLU N N 15 119.492 0.1 . 1 . . . . 74 GLU N . 7318 1 313 . 1 1 82 82 TRP H H 1 8.561 0.01 . 1 . . . . 75 TRP HN . 7318 1 314 . 1 1 82 82 TRP C C 13 179.276 0.2 . 1 . . . . 75 TRP C . 7318 1 315 . 1 1 82 82 TRP CA C 13 61.130 0.2 . 1 . . . . 75 TRP CA . 7318 1 316 . 1 1 82 82 TRP N N 15 123.126 0.1 . 1 . . . . 75 TRP N . 7318 1 317 . 1 1 83 83 ARG H H 1 8.830 0.01 . 1 . . . . 76 ARG HN . 7318 1 318 . 1 1 83 83 ARG C C 13 178.322 0.2 . 1 . . . . 76 ARG C . 7318 1 319 . 1 1 83 83 ARG CA C 13 58.670 0.2 . 1 . . . . 76 ARG CA . 7318 1 320 . 1 1 83 83 ARG N N 15 118.700 0.1 . 1 . . . . 76 ARG N . 7318 1 321 . 1 1 84 84 ALA H H 1 7.769 0.01 . 1 . . . . 77 ALA HN . 7318 1 322 . 1 1 84 84 ALA CA C 13 54.950 0.2 . 1 . . . . 77 ALA CA . 7318 1 323 . 1 1 84 84 ALA CB C 13 18.030 0.2 . 1 . . . . 77 ALA CB . 7318 1 324 . 1 1 84 84 ALA N N 15 120.736 0.1 . 1 . . . . 77 ALA N . 7318 1 325 . 1 1 85 85 ALA H H 1 8.090 0.01 . 1 . . . . 78 ALA HN . 7318 1 326 . 1 1 85 85 ALA C C 13 178.490 0.2 . 1 . . . . 78 ALA C . 7318 1 327 . 1 1 85 85 ALA CA C 13 54.200 0.2 . 1 . . . . 78 ALA CA . 7318 1 328 . 1 1 85 85 ALA CB C 13 18.510 0.2 . 1 . . . . 78 ALA CB . 7318 1 329 . 1 1 85 85 ALA N N 15 121.100 0.1 . 1 . . . . 78 ALA N . 7318 1 330 . 1 1 86 86 ASN H H 1 7.200 0.01 . 1 . . . . 79 ASN HN . 7318 1 331 . 1 1 86 86 ASN C C 13 174.591 0.2 . 1 . . . . 79 ASN C . 7318 1 332 . 1 1 86 86 ASN CA C 13 53.150 0.2 . 1 . . . . 79 ASN CA . 7318 1 333 . 1 1 86 86 ASN CB C 13 39.830 0.2 . 1 . . . . 79 ASN CB . 7318 1 334 . 1 1 86 86 ASN N N 15 113.650 0.1 . 1 . . . . 79 ASN N . 7318 1 335 . 1 1 87 87 GLY H H 1 7.747 0.01 . 1 . . . . 80 GLY HN . 7318 1 336 . 1 1 87 87 GLY HA2 H 1 3.860 0.01 . 2 . . . . 80 GLY HA2 . 7318 1 337 . 1 1 87 87 GLY C C 13 174.438 0.2 . 1 . . . . 80 GLY C . 7318 1 338 . 1 1 87 87 GLY CA C 13 46.783 0.2 . 1 . . . . 80 GLY CA . 7318 1 339 . 1 1 87 87 GLY N N 15 108.827 0.1 . 1 . . . . 80 GLY N . 7318 1 340 . 1 1 88 88 LYS H H 1 8.027 0.01 . 1 . . . . 81 LYS HN . 7318 1 341 . 1 1 88 88 LYS CA C 13 52.500 0.2 . 1 . . . . 81 LYS CA . 7318 1 342 . 1 1 88 88 LYS CB C 13 32.520 0.2 . 1 . . . . 81 LYS CB . 7318 1 343 . 1 1 88 88 LYS N N 15 119.493 0.1 . 1 . . . . 81 LYS N . 7318 1 344 . 1 1 89 89 PRO HA H 1 4.310 0.01 . 1 . . . . 82 PRO HA . 7318 1 345 . 1 1 89 89 PRO C C 13 176.670 0.2 . 1 . . . . 82 PRO C . 7318 1 346 . 1 1 89 89 PRO CA C 13 62.875 0.2 . 1 . . . . 82 PRO CA . 7318 1 347 . 1 1 89 89 PRO CB C 13 32.315 0.2 . 1 . . . . 82 PRO CB . 7318 1 348 . 1 1 90 90 GLY H H 1 8.306 0.01 . 1 . . . . 83 GLY HN . 7318 1 349 . 1 1 90 90 GLY C C 13 173.952 0.2 . 1 . . . . 83 GLY C . 7318 1 350 . 1 1 90 90 GLY CA C 13 43.493 0.2 . 1 . . . . 83 GLY CA . 7318 1 351 . 1 1 90 90 GLY N N 15 109.905 0.1 . 1 . . . . 83 GLY N . 7318 1 352 . 1 1 91 91 PHE H H 1 8.117 0.01 . 1 . . . . 84 PHE HN . 7318 1 353 . 1 1 91 91 PHE C C 13 176.388 0.2 . 1 . . . . 84 PHE C . 7318 1 354 . 1 1 91 91 PHE CA C 13 59.404 0.2 . 1 . . . . 84 PHE CA . 7318 1 355 . 1 1 91 91 PHE CB C 13 39.817 0.2 . 1 . . . . 84 PHE CB . 7318 1 356 . 1 1 91 91 PHE N N 15 119.325 0.1 . 1 . . . . 84 PHE N . 7318 1 357 . 1 1 92 92 LYS H H 1 8.460 0.01 . 1 . . . . 85 LYS HN . 7318 1 358 . 1 1 92 92 LYS HA H 1 4.180 0.01 . 1 . . . . 85 LYS HA . 7318 1 359 . 1 1 92 92 LYS C C 13 176.568 0.2 . 1 . . . . 85 LYS C . 7318 1 360 . 1 1 92 92 LYS CA C 13 57.059 0.2 . 1 . . . . 85 LYS CA . 7318 1 361 . 1 1 92 92 LYS CB C 13 32.905 0.2 . 1 . . . . 85 LYS CB . 7318 1 362 . 1 1 92 92 LYS N N 15 123.913 0.1 . 1 . . . . 85 LYS N . 7318 1 363 . 1 1 93 93 GLN H H 1 8.647 0.01 . 1 . . . . 86 GLN HN . 7318 1 364 . 1 1 93 93 GLN HA H 1 4.300 0.01 . 1 . . . . 86 GLN HA . 7318 1 365 . 1 1 93 93 GLN C C 13 175.458 0.2 . 1 . . . . 86 GLN C . 7318 1 366 . 1 1 93 93 GLN CA C 13 56.238 0.2 . 1 . . . . 86 GLN CA . 7318 1 367 . 1 1 93 93 GLN CB C 13 29.693 0.2 . 1 . . . . 86 GLN CB . 7318 1 368 . 1 1 93 93 GLN N N 15 124.332 0.1 . 1 . . . . 86 GLN N . 7318 1 369 . 1 1 94 94 GLY H H 1 8.056 0.01 . 1 . . . . 87 GLY HN . 7318 1 370 . 1 1 94 94 GLY CA C 13 46.220 0.2 . 1 . . . . 87 GLY CA . 7318 1 371 . 1 1 94 94 GLY N N 15 116.869 0.1 . 1 . . . . 87 GLY N . 7318 1 stop_ save_