data_19293 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19293 _Entry.Title ; Solution structure of calcium-bound human S100A12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-07 _Entry.Accession_date 2013-06-07 _Entry.Last_release_date 2014-02-13 _Entry.Original_release_date 2014-02-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kuo-Wei Hung . . . 19293 2 Chan-Chia Hsu . . . 19293 3 Chin Yu . . . 19293 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19293 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID calcium-bound . 19293 S100A12 . 19293 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19293 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 296 19293 '15N chemical shifts' 75 19293 '1H chemical shifts' 453 19293 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 . . 2014-02-13 2013-06-07 original author . 19293 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19293 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24057444 _Citation.Full_citation . _Citation.Title 'Solution structure of human Ca(2+)-bound S100A12.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 57 _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 313 _Citation.Page_last 318 _Citation.Year 2013 _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 Kuo-Wei Hung . . . 19293 1 2 Chan-Chia Hsu . . . 19293 1 3 Chin Yu . . . 19293 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19293 _Assembly.ID 1 _Assembly.Name 'calcium-bound human S100A12' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'calcium-bound human S100A12, 1' 1 $S100A12 A . yes native no no . . . 19293 1 2 'calcium-bound human S100A12, 2' 1 $S100A12 B . yes native no no . . . 19293 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A12 _Entity.Sf_category entity _Entity.Sf_framecode S100A12 _Entity.Entry_ID 19293 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTKLEEHLEGIVNIFHQYSV RKGHFDTLSKGELKQLLTKE LANTIKNIKDKAVIDEIFQG LDANQDEQVDFQEFISLVAI ALKAAHYHTHKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10592.145 _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 1E8A . "The Three-Dimensional Structure Of Human S100a12" . . . . . 98.91 91 100.00 100.00 1.50e-56 . . . . 19293 1 2 no PDB 1GQM . "The Structure Of S100a12 In A Hexameric Form" . . . . . 98.91 91 100.00 100.00 1.50e-56 . . . . 19293 1 3 no PDB 1ODB . "The Crystal Structure Of Human S100a12 - Copper Complex" . . . . . 98.91 95 100.00 100.00 1.30e-56 . . . . 19293 1 4 no PDB 2M9G . "Solution Structure Of Calcium-bound Human S100a12" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 5 no PDB 2WC8 . "S100a12 Complex With Zinc In The Absence Of Calcium" . . . . . 98.91 95 100.00 100.00 1.30e-56 . . . . 19293 1 6 no PDB 2WCB . "S100a12 Complex With Zinc In The Absence Of Calcium" . . . . . 98.91 95 100.00 100.00 1.30e-56 . . . . 19293 1 7 no PDB 2WCE . "Calcium-Free (Apo) S100a12" . . . . . 98.91 95 98.90 98.90 1.08e-55 . . . . 19293 1 8 no PDB 2WCF . "Calcium-Free (Apo) S100a12" . . . . . 98.91 95 100.00 100.00 1.30e-56 . . . . 19293 1 9 no DBJ BAA08497 . "calcium-binding protein in amniotic fluid 1 [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 10 no DBJ BAA12030 . "CAAF1 (calcium-binding protein in amniotic fluid 1) [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 11 no DBJ BAA12036 . "CAAF1 (calcium-binding protein in amniotic fluid 1) [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 12 no DBJ BAG74208 . "S100 calcium binding protein A12 [synthetic construct]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 13 no EMBL CAA66453 . "Calgranulin C (p6) [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 14 no EMBL CAB94792 . "Calgranulin C (p6) [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 15 no GB AAH70294 . "S100 calcium binding protein A12 [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 16 no GB ADR82637 . "S100 calcium binding protein A12 [synthetic construct]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 17 no GB AIC49671 . "S100A12, partial [synthetic construct]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 18 no GB EAW53332 . "S100 calcium binding protein A12 (calgranulin C) [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 19 no REF NP_005612 . "protein S100-A12 [Homo sapiens]" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 1 20 no REF XP_003817231 . "PREDICTED: protein S100-A12 [Pan paniscus]" . . . . . 100.00 92 97.83 100.00 2.61e-56 . . . . 19293 1 21 no REF XP_004026774 . "PREDICTED: protein S100-A12 [Gorilla gorilla gorilla]" . . . . . 100.00 92 97.83 100.00 2.10e-56 . . . . 19293 1 22 no REF XP_525220 . "PREDICTED: protein S100-A12 [Pan troglodytes]" . . . . . 100.00 92 97.83 100.00 2.61e-56 . . . . 19293 1 23 no SP P80511 . "RecName: Full=Protein S100-A12; AltName: Full=CGRP; AltName: Full=Calcium-binding protein in amniotic fluid 1; Short=CAAF1; Alt" . . . . . 100.00 92 100.00 100.00 1.42e-57 . . . . 19293 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 1 MET . 19293 1 2 2 THR . 19293 1 3 3 LYS . 19293 1 4 4 LEU . 19293 1 5 5 GLU . 19293 1 6 6 GLU . 19293 1 7 7 HIS . 19293 1 8 8 LEU . 19293 1 9 9 GLU . 19293 1 10 10 GLY . 19293 1 11 11 ILE . 19293 1 12 12 VAL . 19293 1 13 13 ASN . 19293 1 14 14 ILE . 19293 1 15 15 PHE . 19293 1 16 16 HIS . 19293 1 17 17 GLN . 19293 1 18 18 TYR . 19293 1 19 19 SER . 19293 1 20 20 VAL . 19293 1 21 21 ARG . 19293 1 22 22 LYS . 19293 1 23 23 GLY . 19293 1 24 24 HIS . 19293 1 25 25 PHE . 19293 1 26 26 ASP . 19293 1 27 27 THR . 19293 1 28 28 LEU . 19293 1 29 29 SER . 19293 1 30 30 LYS . 19293 1 31 31 GLY . 19293 1 32 32 GLU . 19293 1 33 33 LEU . 19293 1 34 34 LYS . 19293 1 35 35 GLN . 19293 1 36 36 LEU . 19293 1 37 37 LEU . 19293 1 38 38 THR . 19293 1 39 39 LYS . 19293 1 40 40 GLU . 19293 1 41 41 LEU . 19293 1 42 42 ALA . 19293 1 43 43 ASN . 19293 1 44 44 THR . 19293 1 45 45 ILE . 19293 1 46 46 LYS . 19293 1 47 47 ASN . 19293 1 48 48 ILE . 19293 1 49 49 LYS . 19293 1 50 50 ASP . 19293 1 51 51 LYS . 19293 1 52 52 ALA . 19293 1 53 53 VAL . 19293 1 54 54 ILE . 19293 1 55 55 ASP . 19293 1 56 56 GLU . 19293 1 57 57 ILE . 19293 1 58 58 PHE . 19293 1 59 59 GLN . 19293 1 60 60 GLY . 19293 1 61 61 LEU . 19293 1 62 62 ASP . 19293 1 63 63 ALA . 19293 1 64 64 ASN . 19293 1 65 65 GLN . 19293 1 66 66 ASP . 19293 1 67 67 GLU . 19293 1 68 68 GLN . 19293 1 69 69 VAL . 19293 1 70 70 ASP . 19293 1 71 71 PHE . 19293 1 72 72 GLN . 19293 1 73 73 GLU . 19293 1 74 74 PHE . 19293 1 75 75 ILE . 19293 1 76 76 SER . 19293 1 77 77 LEU . 19293 1 78 78 VAL . 19293 1 79 79 ALA . 19293 1 80 80 ILE . 19293 1 81 81 ALA . 19293 1 82 82 LEU . 19293 1 83 83 LYS . 19293 1 84 84 ALA . 19293 1 85 85 ALA . 19293 1 86 86 HIS . 19293 1 87 87 TYR . 19293 1 88 88 HIS . 19293 1 89 89 THR . 19293 1 90 90 HIS . 19293 1 91 91 LYS . 19293 1 92 92 GLU . 19293 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 19293 1 . THR 2 2 19293 1 . LYS 3 3 19293 1 . LEU 4 4 19293 1 . GLU 5 5 19293 1 . GLU 6 6 19293 1 . HIS 7 7 19293 1 . LEU 8 8 19293 1 . GLU 9 9 19293 1 . GLY 10 10 19293 1 . ILE 11 11 19293 1 . VAL 12 12 19293 1 . ASN 13 13 19293 1 . ILE 14 14 19293 1 . PHE 15 15 19293 1 . HIS 16 16 19293 1 . GLN 17 17 19293 1 . TYR 18 18 19293 1 . SER 19 19 19293 1 . VAL 20 20 19293 1 . ARG 21 21 19293 1 . LYS 22 22 19293 1 . GLY 23 23 19293 1 . HIS 24 24 19293 1 . PHE 25 25 19293 1 . ASP 26 26 19293 1 . THR 27 27 19293 1 . LEU 28 28 19293 1 . SER 29 29 19293 1 . LYS 30 30 19293 1 . GLY 31 31 19293 1 . GLU 32 32 19293 1 . LEU 33 33 19293 1 . LYS 34 34 19293 1 . GLN 35 35 19293 1 . LEU 36 36 19293 1 . LEU 37 37 19293 1 . THR 38 38 19293 1 . LYS 39 39 19293 1 . GLU 40 40 19293 1 . LEU 41 41 19293 1 . ALA 42 42 19293 1 . ASN 43 43 19293 1 . THR 44 44 19293 1 . ILE 45 45 19293 1 . LYS 46 46 19293 1 . ASN 47 47 19293 1 . ILE 48 48 19293 1 . LYS 49 49 19293 1 . ASP 50 50 19293 1 . LYS 51 51 19293 1 . ALA 52 52 19293 1 . VAL 53 53 19293 1 . ILE 54 54 19293 1 . ASP 55 55 19293 1 . GLU 56 56 19293 1 . ILE 57 57 19293 1 . PHE 58 58 19293 1 . GLN 59 59 19293 1 . GLY 60 60 19293 1 . LEU 61 61 19293 1 . ASP 62 62 19293 1 . ALA 63 63 19293 1 . ASN 64 64 19293 1 . GLN 65 65 19293 1 . ASP 66 66 19293 1 . GLU 67 67 19293 1 . GLN 68 68 19293 1 . VAL 69 69 19293 1 . ASP 70 70 19293 1 . PHE 71 71 19293 1 . GLN 72 72 19293 1 . GLU 73 73 19293 1 . PHE 74 74 19293 1 . ILE 75 75 19293 1 . SER 76 76 19293 1 . LEU 77 77 19293 1 . VAL 78 78 19293 1 . ALA 79 79 19293 1 . ILE 80 80 19293 1 . ALA 81 81 19293 1 . LEU 82 82 19293 1 . LYS 83 83 19293 1 . ALA 84 84 19293 1 . ALA 85 85 19293 1 . HIS 86 86 19293 1 . TYR 87 87 19293 1 . HIS 88 88 19293 1 . THR 89 89 19293 1 . HIS 90 90 19293 1 . LYS 91 91 19293 1 . GLU 92 92 19293 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 19293 _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 $S100A12 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19293 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 19293 _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 $S100A12 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21b . . . . . . 19293 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19293 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A12 '[U-13C; U-15N]' . . 1 $S100A12 . . 1 . . mM . . . . 19293 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 19293 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 19293 1 4 'calcium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 19293 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02% . . w/v . . . . 19293 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19293 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19293 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19293 _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 'ionic strength' 0.065 . M 19293 1 pH 6.5 . pH 19293 1 pressure 1 . atm 19293 1 temperature 310 . K 19293 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 19293 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 19293 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19293 1 processing 19293 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19293 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19293 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19293 2 'data analysis' 19293 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19293 _Software.ID 3 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19293 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19293 3 'structure solution' 19293 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19293 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19293 _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 Varian VNMRS . 700 . . . 19293 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 19293 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 12 '3D 13C F1-filtered, F3-edited NOESY-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 13 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19293 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19293 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19293 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19293 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19293 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19293 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19293 1 2 '2D 1H-13C HSQC' . . . 19293 1 3 '3D HNCA' . . . 19293 1 4 '3D HN(CO)CA' . . . 19293 1 5 '3D HNCACB' . . . 19293 1 6 '3D CBCA(CO)NH' . . . 19293 1 7 '3D HNCO' . . . 19293 1 8 '3D HBHA(CO)NH' . . . 19293 1 9 '3D HCCH-TOCSY' . . . 19293 1 13 '3D HN(CA)CO' . . . 19293 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 2 2 THR HA H 1 4.565 0 . . . . . A 2 THR HA . 19293 1 2 . 1 1 2 2 THR HB H 1 4.349 0 . . . . . A 2 THR HB . 19293 1 3 . 1 1 2 2 THR C C 13 174.673 0 . . . . . A 2 THR C . 19293 1 4 . 1 1 2 2 THR CA C 13 61.576 0.007 . . . . . A 2 THR CA . 19293 1 5 . 1 1 2 2 THR CB C 13 66.138 0 . . . . . A 2 THR CB . 19293 1 6 . 1 1 3 3 LYS H H 1 9.2 0.006 . . . . . A 3 LYS H . 19293 1 7 . 1 1 3 3 LYS CA C 13 58.521 0 . . . . . A 3 LYS CA . 19293 1 8 . 1 1 3 3 LYS CB C 13 31.69 0 . . . . . A 3 LYS CB . 19293 1 9 . 1 1 3 3 LYS N N 15 120.222 0.038 . . . . . A 3 LYS N . 19293 1 10 . 1 1 6 6 GLU HA H 1 4.104 0.01 . . . . . A 6 GLU HA . 19293 1 11 . 1 1 6 6 GLU HB2 H 1 2.076 0.043 . . . . . A 6 GLU HB2 . 19293 1 12 . 1 1 6 6 GLU HB3 H 1 2.076 0.043 . . . . . A 6 GLU HB3 . 19293 1 13 . 1 1 6 6 GLU HG2 H 1 2.384 0.001 . . . . . A 6 GLU HG2 . 19293 1 14 . 1 1 6 6 GLU HG3 H 1 2.384 0.001 . . . . . A 6 GLU HG3 . 19293 1 15 . 1 1 6 6 GLU C C 13 180.47 0 . . . . . A 6 GLU C . 19293 1 16 . 1 1 6 6 GLU CA C 13 59.835 0.108 . . . . . A 6 GLU CA . 19293 1 17 . 1 1 6 6 GLU CB C 13 29.651 0 . . . . . A 6 GLU CB . 19293 1 18 . 1 1 6 6 GLU CG C 13 36.725 0 . . . . . A 6 GLU CG . 19293 1 19 . 1 1 7 7 HIS H H 1 7.849 0.006 . . . . . A 7 HIS H . 19293 1 20 . 1 1 7 7 HIS HA H 1 4.79 0.005 . . . . . A 7 HIS HA . 19293 1 21 . 1 1 7 7 HIS HB2 H 1 3.438 0 . . . . . A 7 HIS HB2 . 19293 1 22 . 1 1 7 7 HIS HB3 H 1 3.438 0 . . . . . A 7 HIS HB3 . 19293 1 23 . 1 1 7 7 HIS C C 13 177.658 0 . . . . . A 7 HIS C . 19293 1 24 . 1 1 7 7 HIS CA C 13 59.706 0.141 . . . . . A 7 HIS CA . 19293 1 25 . 1 1 7 7 HIS CB C 13 29.933 0 . . . . . A 7 HIS CB . 19293 1 26 . 1 1 7 7 HIS N N 15 119.058 0.103 . . . . . A 7 HIS N . 19293 1 27 . 1 1 8 8 LEU H H 1 8.193 0.008 . . . . . A 8 LEU H . 19293 1 28 . 1 1 8 8 LEU HA H 1 4.082 0.039 . . . . . A 8 LEU HA . 19293 1 29 . 1 1 8 8 LEU HB2 H 1 2.177 0.019 . . . . . A 8 LEU HB2 . 19293 1 30 . 1 1 8 8 LEU HB3 H 1 2.149 0.007 . . . . . A 8 LEU HB3 . 19293 1 31 . 1 1 8 8 LEU HG H 1 0.825 0.002 . . . . . A 8 LEU HG . 19293 1 32 . 1 1 8 8 LEU HD11 H 1 0.777 0.003 . . . . . A 8 LEU HD11 . 19293 1 33 . 1 1 8 8 LEU HD12 H 1 0.777 0.003 . . . . . A 8 LEU HD12 . 19293 1 34 . 1 1 8 8 LEU HD13 H 1 0.777 0.003 . . . . . A 8 LEU HD13 . 19293 1 35 . 1 1 8 8 LEU HD21 H 1 0.768 0 . . . . . A 8 LEU HD21 . 19293 1 36 . 1 1 8 8 LEU HD22 H 1 0.768 0 . . . . . A 8 LEU HD22 . 19293 1 37 . 1 1 8 8 LEU HD23 H 1 0.768 0 . . . . . A 8 LEU HD23 . 19293 1 38 . 1 1 8 8 LEU C C 13 178.343 0 . . . . . A 8 LEU C . 19293 1 39 . 1 1 8 8 LEU CA C 13 58.328 0.064 . . . . . A 8 LEU CA . 19293 1 40 . 1 1 8 8 LEU CB C 13 40.708 0.075 . . . . . A 8 LEU CB . 19293 1 41 . 1 1 8 8 LEU CG C 13 27.343 0 . . . . . A 8 LEU CG . 19293 1 42 . 1 1 8 8 LEU CD1 C 13 22.322 0 . . . . . A 8 LEU CD1 . 19293 1 43 . 1 1 8 8 LEU N N 15 117.004 0.042 . . . . . A 8 LEU N . 19293 1 44 . 1 1 9 9 GLU H H 1 8.36 0.005 . . . . . A 9 GLU H . 19293 1 45 . 1 1 9 9 GLU HA H 1 3.83 0.006 . . . . . A 9 GLU HA . 19293 1 46 . 1 1 9 9 GLU HB2 H 1 2.053 0.01 . . . . . A 9 GLU HB2 . 19293 1 47 . 1 1 9 9 GLU HB3 H 1 2.053 0.01 . . . . . A 9 GLU HB3 . 19293 1 48 . 1 1 9 9 GLU HG2 H 1 2.285 0.05 . . . . . A 9 GLU HG2 . 19293 1 49 . 1 1 9 9 GLU HG3 H 1 2.285 0.05 . . . . . A 9 GLU HG3 . 19293 1 50 . 1 1 9 9 GLU C C 13 178.601 0 . . . . . A 9 GLU C . 19293 1 51 . 1 1 9 9 GLU CA C 13 59.424 0.052 . . . . . A 9 GLU CA . 19293 1 52 . 1 1 9 9 GLU CB C 13 29.311 0.078 . . . . . A 9 GLU CB . 19293 1 53 . 1 1 9 9 GLU CG C 13 36.567 0 . . . . . A 9 GLU CG . 19293 1 54 . 1 1 9 9 GLU N N 15 117.814 0.043 . . . . . A 9 GLU N . 19293 1 55 . 1 1 10 10 GLY H H 1 7.946 0.004 . . . . . A 10 GLY H . 19293 1 56 . 1 1 10 10 GLY HA2 H 1 3.816 0.008 . . . . . A 10 GLY HA2 . 19293 1 57 . 1 1 10 10 GLY HA3 H 1 2.979 0.017 . . . . . A 10 GLY HA3 . 19293 1 58 . 1 1 10 10 GLY C C 13 175.996 0 . . . . . A 10 GLY C . 19293 1 59 . 1 1 10 10 GLY CA C 13 46.933 0.217 . . . . . A 10 GLY CA . 19293 1 60 . 1 1 10 10 GLY N N 15 106.127 0.064 . . . . . A 10 GLY N . 19293 1 61 . 1 1 11 11 ILE H H 1 7.627 0.007 . . . . . A 11 ILE H . 19293 1 62 . 1 1 11 11 ILE HA H 1 3.649 0 . . . . . A 11 ILE HA . 19293 1 63 . 1 1 11 11 ILE HB H 1 2.226 0 . . . . . A 11 ILE HB . 19293 1 64 . 1 1 11 11 ILE C C 13 177.411 0 . . . . . A 11 ILE C . 19293 1 65 . 1 1 11 11 ILE CA C 13 66.602 0.018 . . . . . A 11 ILE CA . 19293 1 66 . 1 1 11 11 ILE CB C 13 37.47 0 . . . . . A 11 ILE CB . 19293 1 67 . 1 1 11 11 ILE N N 15 120.98 0.088 . . . . . A 11 ILE N . 19293 1 68 . 1 1 12 12 VAL H H 1 7.785 0.007 . . . . . A 12 VAL H . 19293 1 69 . 1 1 12 12 VAL HA H 1 3.536 0.004 . . . . . A 12 VAL HA . 19293 1 70 . 1 1 12 12 VAL HB H 1 2.327 0.002 . . . . . A 12 VAL HB . 19293 1 71 . 1 1 12 12 VAL HG11 H 1 0.991 0.003 . . . . . A 12 VAL HG11 . 19293 1 72 . 1 1 12 12 VAL HG12 H 1 0.991 0.003 . . . . . A 12 VAL HG12 . 19293 1 73 . 1 1 12 12 VAL HG13 H 1 0.991 0.003 . . . . . A 12 VAL HG13 . 19293 1 74 . 1 1 12 12 VAL HG21 H 1 0.865 0.008 . . . . . A 12 VAL HG21 . 19293 1 75 . 1 1 12 12 VAL HG22 H 1 0.865 0.008 . . . . . A 12 VAL HG22 . 19293 1 76 . 1 1 12 12 VAL HG23 H 1 0.865 0.008 . . . . . A 12 VAL HG23 . 19293 1 77 . 1 1 12 12 VAL C C 13 178.052 0 . . . . . A 12 VAL C . 19293 1 78 . 1 1 12 12 VAL CA C 13 67.433 0.028 . . . . . A 12 VAL CA . 19293 1 79 . 1 1 12 12 VAL CB C 13 31.442 0 . . . . . A 12 VAL CB . 19293 1 80 . 1 1 12 12 VAL CG2 C 13 22.469 0 . . . . . A 12 VAL CG2 . 19293 1 81 . 1 1 12 12 VAL N N 15 119.322 0.06 . . . . . A 12 VAL N . 19293 1 82 . 1 1 13 13 ASN H H 1 8.801 0.005 . . . . . A 13 ASN H . 19293 1 83 . 1 1 13 13 ASN HA H 1 4.636 0 . . . . . A 13 ASN HA . 19293 1 84 . 1 1 13 13 ASN HB2 H 1 3.01 0 . . . . . A 13 ASN HB2 . 19293 1 85 . 1 1 13 13 ASN HB3 H 1 3.01 0 . . . . . A 13 ASN HB3 . 19293 1 86 . 1 1 13 13 ASN C C 13 178.709 0 . . . . . A 13 ASN C . 19293 1 87 . 1 1 13 13 ASN CA C 13 56.426 0.026 . . . . . A 13 ASN CA . 19293 1 88 . 1 1 13 13 ASN CB C 13 38.158 0.077 . . . . . A 13 ASN CB . 19293 1 89 . 1 1 13 13 ASN N N 15 117.258 0.07 . . . . . A 13 ASN N . 19293 1 90 . 1 1 14 14 ILE H H 1 8.354 0.007 . . . . . A 14 ILE H . 19293 1 91 . 1 1 14 14 ILE C C 13 177.379 0 . . . . . A 14 ILE C . 19293 1 92 . 1 1 14 14 ILE CA C 13 65.162 0.025 . . . . . A 14 ILE CA . 19293 1 93 . 1 1 14 14 ILE CB C 13 37.368 0.218 . . . . . A 14 ILE CB . 19293 1 94 . 1 1 14 14 ILE N N 15 121.397 0.079 . . . . . A 14 ILE N . 19293 1 95 . 1 1 15 15 PHE H H 1 8.217 0.009 . . . . . A 15 PHE H . 19293 1 96 . 1 1 15 15 PHE CA C 13 63.141 0 . . . . . A 15 PHE CA . 19293 1 97 . 1 1 15 15 PHE CB C 13 40.761 0 . . . . . A 15 PHE CB . 19293 1 98 . 1 1 15 15 PHE N N 15 119.519 0.09 . . . . . A 15 PHE N . 19293 1 99 . 1 1 16 16 HIS HA H 1 4.381 0 . . . . . A 16 HIS HA . 19293 1 100 . 1 1 16 16 HIS HB2 H 1 3.302 0 . . . . . A 16 HIS HB2 . 19293 1 101 . 1 1 16 16 HIS HB3 H 1 3.302 0 . . . . . A 16 HIS HB3 . 19293 1 102 . 1 1 16 16 HIS C C 13 176.628 0 . . . . . A 16 HIS C . 19293 1 103 . 1 1 16 16 HIS CA C 13 57.904 0.033 . . . . . A 16 HIS CA . 19293 1 104 . 1 1 16 16 HIS CB C 13 29.175 0 . . . . . A 16 HIS CB . 19293 1 105 . 1 1 17 17 GLN H H 1 8.271 0.009 . . . . . A 17 GLN H . 19293 1 106 . 1 1 17 17 GLN C C 13 177.654 0 . . . . . A 17 GLN C . 19293 1 107 . 1 1 17 17 GLN CA C 13 58.554 0.03 . . . . . A 17 GLN CA . 19293 1 108 . 1 1 17 17 GLN CB C 13 28.563 0 . . . . . A 17 GLN CB . 19293 1 109 . 1 1 17 17 GLN N N 15 118.99 0.046 . . . . . A 17 GLN N . 19293 1 110 . 1 1 18 18 TYR H H 1 7.295 0.013 . . . . . A 18 TYR H . 19293 1 111 . 1 1 18 18 TYR CA C 13 60.686 0 . . . . . A 18 TYR CA . 19293 1 112 . 1 1 18 18 TYR N N 15 113.437 0.051 . . . . . A 18 TYR N . 19293 1 113 . 1 1 29 29 SER HA H 1 4.784 0.012 . . . . . A 29 SER HA . 19293 1 114 . 1 1 29 29 SER HB2 H 1 4.398 0 . . . . . A 29 SER HB2 . 19293 1 115 . 1 1 29 29 SER HB3 H 1 4.108 0 . . . . . A 29 SER HB3 . 19293 1 116 . 1 1 29 29 SER C C 13 174.623 0 . . . . . A 29 SER C . 19293 1 117 . 1 1 29 29 SER CA C 13 57.281 0.154 . . . . . A 29 SER CA . 19293 1 118 . 1 1 29 29 SER CB C 13 65.512 0 . . . . . A 29 SER CB . 19293 1 119 . 1 1 30 30 LYS H H 1 9.16 0.008 . . . . . A 30 LYS H . 19293 1 120 . 1 1 30 30 LYS HA H 1 3.474 0.007 . . . . . A 30 LYS HA . 19293 1 121 . 1 1 30 30 LYS HB2 H 1 1.361 0.01 . . . . . A 30 LYS HB2 . 19293 1 122 . 1 1 30 30 LYS HB3 H 1 1.347 0.001 . . . . . A 30 LYS HB3 . 19293 1 123 . 1 1 30 30 LYS HG2 H 1 0.678 0 . . . . . A 30 LYS HG2 . 19293 1 124 . 1 1 30 30 LYS HG3 H 1 0.586 0.006 . . . . . A 30 LYS HG3 . 19293 1 125 . 1 1 30 30 LYS HD2 H 1 0.953 0.003 . . . . . A 30 LYS HD2 . 19293 1 126 . 1 1 30 30 LYS HD3 H 1 0.929 0 . . . . . A 30 LYS HD3 . 19293 1 127 . 1 1 30 30 LYS HE2 H 1 2.566 0.005 . . . . . A 30 LYS HE2 . 19293 1 128 . 1 1 30 30 LYS HE3 H 1 2.553 0.008 . . . . . A 30 LYS HE3 . 19293 1 129 . 1 1 30 30 LYS C C 13 178.587 0 . . . . . A 30 LYS C . 19293 1 130 . 1 1 30 30 LYS CA C 13 61.548 0.125 . . . . . A 30 LYS CA . 19293 1 131 . 1 1 30 30 LYS CB C 13 29.092 0.081 . . . . . A 30 LYS CB . 19293 1 132 . 1 1 30 30 LYS CG C 13 24.629 0.028 . . . . . A 30 LYS CG . 19293 1 133 . 1 1 30 30 LYS CD C 13 25.977 0 . . . . . A 30 LYS CD . 19293 1 134 . 1 1 30 30 LYS CE C 13 41.87 0.027 . . . . . A 30 LYS CE . 19293 1 135 . 1 1 30 30 LYS N N 15 121.648 0.059 . . . . . A 30 LYS N . 19293 1 136 . 1 1 31 31 GLY H H 1 8.384 0.007 . . . . . A 31 GLY H . 19293 1 137 . 1 1 31 31 GLY HA2 H 1 3.908 0 . . . . . A 31 GLY HA2 . 19293 1 138 . 1 1 31 31 GLY HA3 H 1 3.813 0.019 . . . . . A 31 GLY HA3 . 19293 1 139 . 1 1 31 31 GLY C C 13 177.299 0 . . . . . A 31 GLY C . 19293 1 140 . 1 1 31 31 GLY CA C 13 47.077 0.202 . . . . . A 31 GLY CA . 19293 1 141 . 1 1 31 31 GLY N N 15 104.707 0.119 . . . . . A 31 GLY N . 19293 1 142 . 1 1 32 32 GLU H H 1 7.6 0.008 . . . . . A 32 GLU H . 19293 1 143 . 1 1 32 32 GLU HA H 1 4.134 0.039 . . . . . A 32 GLU HA . 19293 1 144 . 1 1 32 32 GLU HB2 H 1 2.016 0.029 . . . . . A 32 GLU HB2 . 19293 1 145 . 1 1 32 32 GLU HB3 H 1 1.875 0 . . . . . A 32 GLU HB3 . 19293 1 146 . 1 1 32 32 GLU HG2 H 1 2.199 0.002 . . . . . A 32 GLU HG2 . 19293 1 147 . 1 1 32 32 GLU HG3 H 1 2.199 0.002 . . . . . A 32 GLU HG3 . 19293 1 148 . 1 1 32 32 GLU C C 13 178.989 0 . . . . . A 32 GLU C . 19293 1 149 . 1 1 32 32 GLU CA C 13 59.293 0.036 . . . . . A 32 GLU CA . 19293 1 150 . 1 1 32 32 GLU CB C 13 31.281 0.05 . . . . . A 32 GLU CB . 19293 1 151 . 1 1 32 32 GLU CG C 13 36.626 0 . . . . . A 32 GLU CG . 19293 1 152 . 1 1 32 32 GLU N N 15 121.69 0.127 . . . . . A 32 GLU N . 19293 1 153 . 1 1 33 33 LEU H H 1 8.849 0.007 . . . . . A 33 LEU H . 19293 1 154 . 1 1 33 33 LEU HA H 1 4.1 0.004 . . . . . A 33 LEU HA . 19293 1 155 . 1 1 33 33 LEU HB2 H 1 2.042 0.011 . . . . . A 33 LEU HB2 . 19293 1 156 . 1 1 33 33 LEU HB3 H 1 1.539 0.003 . . . . . A 33 LEU HB3 . 19293 1 157 . 1 1 33 33 LEU HG H 1 1.481 0 . . . . . A 33 LEU HG . 19293 1 158 . 1 1 33 33 LEU HD11 H 1 1.016 0 . . . . . A 33 LEU HD11 . 19293 1 159 . 1 1 33 33 LEU HD12 H 1 1.016 0 . . . . . A 33 LEU HD12 . 19293 1 160 . 1 1 33 33 LEU HD13 H 1 1.016 0 . . . . . A 33 LEU HD13 . 19293 1 161 . 1 1 33 33 LEU HD21 H 1 1.008 0 . . . . . A 33 LEU HD21 . 19293 1 162 . 1 1 33 33 LEU HD22 H 1 1.008 0 . . . . . A 33 LEU HD22 . 19293 1 163 . 1 1 33 33 LEU HD23 H 1 1.008 0 . . . . . A 33 LEU HD23 . 19293 1 164 . 1 1 33 33 LEU C C 13 178.219 0 . . . . . A 33 LEU C . 19293 1 165 . 1 1 33 33 LEU CA C 13 57.834 0.083 . . . . . A 33 LEU CA . 19293 1 166 . 1 1 33 33 LEU CB C 13 42.489 0.122 . . . . . A 33 LEU CB . 19293 1 167 . 1 1 33 33 LEU N N 15 118.564 0.091 . . . . . A 33 LEU N . 19293 1 168 . 1 1 34 34 LYS H H 1 8.692 0.005 . . . . . A 34 LYS H . 19293 1 169 . 1 1 34 34 LYS HA H 1 3.793 0 . . . . . A 34 LYS HA . 19293 1 170 . 1 1 34 34 LYS HB2 H 1 1.91 0 . . . . . A 34 LYS HB2 . 19293 1 171 . 1 1 34 34 LYS HB3 H 1 1.91 0 . . . . . A 34 LYS HB3 . 19293 1 172 . 1 1 34 34 LYS C C 13 179.113 0 . . . . . A 34 LYS C . 19293 1 173 . 1 1 34 34 LYS CA C 13 60.922 0.041 . . . . . A 34 LYS CA . 19293 1 174 . 1 1 34 34 LYS CB C 13 32.022 0.075 . . . . . A 34 LYS CB . 19293 1 175 . 1 1 34 34 LYS N N 15 118.827 0.086 . . . . . A 34 LYS N . 19293 1 176 . 1 1 35 35 GLN H H 1 7.641 0.008 . . . . . A 35 GLN H . 19293 1 177 . 1 1 35 35 GLN HA H 1 4.222 0.037 . . . . . A 35 GLN HA . 19293 1 178 . 1 1 35 35 GLN HB2 H 1 2.638 0 . . . . . A 35 GLN HB2 . 19293 1 179 . 1 1 35 35 GLN HB3 H 1 2.345 0 . . . . . A 35 GLN HB3 . 19293 1 180 . 1 1 35 35 GLN HG2 H 1 2.29 0.004 . . . . . A 35 GLN HG2 . 19293 1 181 . 1 1 35 35 GLN HG3 H 1 2.277 0.001 . . . . . A 35 GLN HG3 . 19293 1 182 . 1 1 35 35 GLN C C 13 176.213 0 . . . . . A 35 GLN C . 19293 1 183 . 1 1 35 35 GLN CA C 13 59.489 0.033 . . . . . A 35 GLN CA . 19293 1 184 . 1 1 35 35 GLN CB C 13 28.259 0.091 . . . . . A 35 GLN CB . 19293 1 185 . 1 1 35 35 GLN CG C 13 34.02 0.082 . . . . . A 35 GLN CG . 19293 1 186 . 1 1 35 35 GLN N N 15 118.707 0.049 . . . . . A 35 GLN N . 19293 1 187 . 1 1 36 36 LEU H H 1 7.82 0.005 . . . . . A 36 LEU H . 19293 1 188 . 1 1 36 36 LEU HA H 1 2.783 0.007 . . . . . A 36 LEU HA . 19293 1 189 . 1 1 36 36 LEU HB2 H 1 1.58 0 . . . . . A 36 LEU HB2 . 19293 1 190 . 1 1 36 36 LEU HB3 H 1 1.57 0.002 . . . . . A 36 LEU HB3 . 19293 1 191 . 1 1 36 36 LEU HG H 1 1.065 0.006 . . . . . A 36 LEU HG . 19293 1 192 . 1 1 36 36 LEU HD11 H 1 0.718 0.003 . . . . . A 36 LEU HD11 . 19293 1 193 . 1 1 36 36 LEU HD12 H 1 0.718 0.003 . . . . . A 36 LEU HD12 . 19293 1 194 . 1 1 36 36 LEU HD13 H 1 0.718 0.003 . . . . . A 36 LEU HD13 . 19293 1 195 . 1 1 36 36 LEU HD21 H 1 0.717 0.003 . . . . . A 36 LEU HD21 . 19293 1 196 . 1 1 36 36 LEU HD22 H 1 0.717 0.003 . . . . . A 36 LEU HD22 . 19293 1 197 . 1 1 36 36 LEU HD23 H 1 0.717 0.003 . . . . . A 36 LEU HD23 . 19293 1 198 . 1 1 36 36 LEU C C 13 179.36 0 . . . . . A 36 LEU C . 19293 1 199 . 1 1 36 36 LEU CA C 13 59.798 0.116 . . . . . A 36 LEU CA . 19293 1 200 . 1 1 36 36 LEU CB C 13 41.857 0 . . . . . A 36 LEU CB . 19293 1 201 . 1 1 36 36 LEU CG C 13 28.594 0 . . . . . A 36 LEU CG . 19293 1 202 . 1 1 36 36 LEU CD1 C 13 24.569 0.064 . . . . . A 36 LEU CD1 . 19293 1 203 . 1 1 36 36 LEU CD2 C 13 27.306 0 . . . . . A 36 LEU CD2 . 19293 1 204 . 1 1 36 36 LEU N N 15 120.554 0.047 . . . . . A 36 LEU N . 19293 1 205 . 1 1 37 37 LEU H H 1 9.069 0.005 . . . . . A 37 LEU H . 19293 1 206 . 1 1 37 37 LEU HA H 1 3.689 0.007 . . . . . A 37 LEU HA . 19293 1 207 . 1 1 37 37 LEU HB2 H 1 1.352 0.002 . . . . . A 37 LEU HB2 . 19293 1 208 . 1 1 37 37 LEU HB3 H 1 1.902 0.011 . . . . . A 37 LEU HB3 . 19293 1 209 . 1 1 37 37 LEU HG H 1 1.888 0 . . . . . A 37 LEU HG . 19293 1 210 . 1 1 37 37 LEU HD11 H 1 0.868 0.008 . . . . . A 37 LEU HD11 . 19293 1 211 . 1 1 37 37 LEU HD12 H 1 0.868 0.008 . . . . . A 37 LEU HD12 . 19293 1 212 . 1 1 37 37 LEU HD13 H 1 0.868 0.008 . . . . . A 37 LEU HD13 . 19293 1 213 . 1 1 37 37 LEU HD21 H 1 0.901 0 . . . . . A 37 LEU HD21 . 19293 1 214 . 1 1 37 37 LEU HD22 H 1 0.901 0 . . . . . A 37 LEU HD22 . 19293 1 215 . 1 1 37 37 LEU HD23 H 1 0.901 0 . . . . . A 37 LEU HD23 . 19293 1 216 . 1 1 37 37 LEU C C 13 178.394 0 . . . . . A 37 LEU C . 19293 1 217 . 1 1 37 37 LEU CA C 13 58.947 0.096 . . . . . A 37 LEU CA . 19293 1 218 . 1 1 37 37 LEU CB C 13 42.436 0.116 . . . . . A 37 LEU CB . 19293 1 219 . 1 1 37 37 LEU CG C 13 26.8 0 . . . . . A 37 LEU CG . 19293 1 220 . 1 1 37 37 LEU CD1 C 13 24.287 0.045 . . . . . A 37 LEU CD1 . 19293 1 221 . 1 1 37 37 LEU CD2 C 13 27.102 0 . . . . . A 37 LEU CD2 . 19293 1 222 . 1 1 37 37 LEU N N 15 117.542 0.035 . . . . . A 37 LEU N . 19293 1 223 . 1 1 38 38 THR H H 1 7.831 0.005 . . . . . A 38 THR H . 19293 1 224 . 1 1 38 38 THR HA H 1 4.177 0 . . . . . A 38 THR HA . 19293 1 225 . 1 1 38 38 THR HB H 1 3.833 0 . . . . . A 38 THR HB . 19293 1 226 . 1 1 38 38 THR C C 13 176.08 0 . . . . . A 38 THR C . 19293 1 227 . 1 1 38 38 THR CA C 13 65.578 0.039 . . . . . A 38 THR CA . 19293 1 228 . 1 1 38 38 THR CB C 13 69.186 0.151 . . . . . A 38 THR CB . 19293 1 229 . 1 1 38 38 THR N N 15 107.117 0.041 . . . . . A 38 THR N . 19293 1 230 . 1 1 39 39 LYS H H 1 8.061 0.01 . . . . . A 39 LYS H . 19293 1 231 . 1 1 39 39 LYS HA H 1 4.427 0.008 . . . . . A 39 LYS HA . 19293 1 232 . 1 1 39 39 LYS HB2 H 1 2.218 0.01 . . . . . A 39 LYS HB2 . 19293 1 233 . 1 1 39 39 LYS HB3 H 1 2.005 0.005 . . . . . A 39 LYS HB3 . 19293 1 234 . 1 1 39 39 LYS HG2 H 1 1.694 0 . . . . . A 39 LYS HG2 . 19293 1 235 . 1 1 39 39 LYS HG3 H 1 1.615 0.013 . . . . . A 39 LYS HG3 . 19293 1 236 . 1 1 39 39 LYS HD2 H 1 1.831 0.005 . . . . . A 39 LYS HD2 . 19293 1 237 . 1 1 39 39 LYS HD3 H 1 1.831 0.005 . . . . . A 39 LYS HD3 . 19293 1 238 . 1 1 39 39 LYS HE2 H 1 3.116 0.005 . . . . . A 39 LYS HE2 . 19293 1 239 . 1 1 39 39 LYS HE3 H 1 3.105 0 . . . . . A 39 LYS HE3 . 19293 1 240 . 1 1 39 39 LYS C C 13 179.005 0 . . . . . A 39 LYS C . 19293 1 241 . 1 1 39 39 LYS CA C 13 57.525 0.08 . . . . . A 39 LYS CA . 19293 1 242 . 1 1 39 39 LYS CB C 13 33.416 0.041 . . . . . A 39 LYS CB . 19293 1 243 . 1 1 39 39 LYS CG C 13 25.467 0 . . . . . A 39 LYS CG . 19293 1 244 . 1 1 39 39 LYS CD C 13 28.456 0 . . . . . A 39 LYS CD . 19293 1 245 . 1 1 39 39 LYS CE C 13 42.469 0.028 . . . . . A 39 LYS CE . 19293 1 246 . 1 1 39 39 LYS N N 15 116.737 0.063 . . . . . A 39 LYS N . 19293 1 247 . 1 1 40 40 GLU H H 1 8.423 0.008 . . . . . A 40 GLU H . 19293 1 248 . 1 1 40 40 GLU HA H 1 5.037 0.007 . . . . . A 40 GLU HA . 19293 1 249 . 1 1 40 40 GLU HB2 H 1 2.518 0.015 . . . . . A 40 GLU HB2 . 19293 1 250 . 1 1 40 40 GLU HB3 H 1 1.958 0.007 . . . . . A 40 GLU HB3 . 19293 1 251 . 1 1 40 40 GLU HG2 H 1 2.232 0 . . . . . A 40 GLU HG2 . 19293 1 252 . 1 1 40 40 GLU HG3 H 1 2.232 0 . . . . . A 40 GLU HG3 . 19293 1 253 . 1 1 40 40 GLU C C 13 179.085 0 . . . . . A 40 GLU C . 19293 1 254 . 1 1 40 40 GLU CA C 13 56.655 0.187 . . . . . A 40 GLU CA . 19293 1 255 . 1 1 40 40 GLU CB C 13 30.83 0.067 . . . . . A 40 GLU CB . 19293 1 256 . 1 1 40 40 GLU CG C 13 34.594 0 . . . . . A 40 GLU CG . 19293 1 257 . 1 1 40 40 GLU N N 15 111.15 0.029 . . . . . A 40 GLU N . 19293 1 258 . 1 1 41 41 LEU H H 1 7.588 0.011 . . . . . A 41 LEU H . 19293 1 259 . 1 1 41 41 LEU HA H 1 4.375 0 . . . . . A 41 LEU HA . 19293 1 260 . 1 1 41 41 LEU HB2 H 1 1.889 0 . . . . . A 41 LEU HB2 . 19293 1 261 . 1 1 41 41 LEU HB3 H 1 1.873 0 . . . . . A 41 LEU HB3 . 19293 1 262 . 1 1 41 41 LEU C C 13 177.414 0 . . . . . A 41 LEU C . 19293 1 263 . 1 1 41 41 LEU CA C 13 53.872 0.048 . . . . . A 41 LEU CA . 19293 1 264 . 1 1 41 41 LEU CB C 13 42.637 0 . . . . . A 41 LEU CB . 19293 1 265 . 1 1 41 41 LEU N N 15 118.592 0.061 . . . . . A 41 LEU N . 19293 1 266 . 1 1 42 42 ALA H H 1 6.796 0.014 . . . . . A 42 ALA H . 19293 1 267 . 1 1 42 42 ALA HA H 1 4.038 0.002 . . . . . A 42 ALA HA . 19293 1 268 . 1 1 42 42 ALA HB1 H 1 1.495 0 . . . . . A 42 ALA HB1 . 19293 1 269 . 1 1 42 42 ALA HB2 H 1 1.495 0 . . . . . A 42 ALA HB2 . 19293 1 270 . 1 1 42 42 ALA HB3 H 1 1.495 0 . . . . . A 42 ALA HB3 . 19293 1 271 . 1 1 42 42 ALA C C 13 177.989 0 . . . . . A 42 ALA C . 19293 1 272 . 1 1 42 42 ALA CA C 13 55.064 0.111 . . . . . A 42 ALA CA . 19293 1 273 . 1 1 42 42 ALA CB C 13 19.532 0.031 . . . . . A 42 ALA CB . 19293 1 274 . 1 1 42 42 ALA N N 15 119.305 0.05 . . . . . A 42 ALA N . 19293 1 275 . 1 1 43 43 ASN H H 1 9.156 0.006 . . . . . A 43 ASN H . 19293 1 276 . 1 1 43 43 ASN HA H 1 4.888 0 . . . . . A 43 ASN HA . 19293 1 277 . 1 1 43 43 ASN HB2 H 1 3.016 0 . . . . . A 43 ASN HB2 . 19293 1 278 . 1 1 43 43 ASN HB3 H 1 2.778 0 . . . . . A 43 ASN HB3 . 19293 1 279 . 1 1 43 43 ASN C C 13 175.178 0 . . . . . A 43 ASN C . 19293 1 280 . 1 1 43 43 ASN CA C 13 53.222 0.075 . . . . . A 43 ASN CA . 19293 1 281 . 1 1 43 43 ASN CB C 13 39.279 0.036 . . . . . A 43 ASN CB . 19293 1 282 . 1 1 43 43 ASN N N 15 113.067 0.026 . . . . . A 43 ASN N . 19293 1 283 . 1 1 44 44 THR H H 1 7.744 0.008 . . . . . A 44 THR H . 19293 1 284 . 1 1 44 44 THR HA H 1 4.147 0.014 . . . . . A 44 THR HA . 19293 1 285 . 1 1 44 44 THR HB H 1 3.916 0.007 . . . . . A 44 THR HB . 19293 1 286 . 1 1 44 44 THR HG21 H 1 1.202 0.008 . . . . . A 44 THR HG21 . 19293 1 287 . 1 1 44 44 THR HG22 H 1 1.202 0.008 . . . . . A 44 THR HG22 . 19293 1 288 . 1 1 44 44 THR HG23 H 1 1.202 0.008 . . . . . A 44 THR HG23 . 19293 1 289 . 1 1 44 44 THR C C 13 173.309 0 . . . . . A 44 THR C . 19293 1 290 . 1 1 44 44 THR CA C 13 65.449 0.046 . . . . . A 44 THR CA . 19293 1 291 . 1 1 44 44 THR CB C 13 70.265 0.071 . . . . . A 44 THR CB . 19293 1 292 . 1 1 44 44 THR CG2 C 13 21.228 0 . . . . . A 44 THR CG2 . 19293 1 293 . 1 1 44 44 THR N N 15 115.195 0.041 . . . . . A 44 THR N . 19293 1 294 . 1 1 45 45 ILE H H 1 7.406 0.006 . . . . . A 45 ILE H . 19293 1 295 . 1 1 45 45 ILE HA H 1 4.218 0.004 . . . . . A 45 ILE HA . 19293 1 296 . 1 1 45 45 ILE HB H 1 1.708 0.002 . . . . . A 45 ILE HB . 19293 1 297 . 1 1 45 45 ILE HG12 H 1 1.343 0.001 . . . . . A 45 ILE HG12 . 19293 1 298 . 1 1 45 45 ILE HG13 H 1 1.249 0.014 . . . . . A 45 ILE HG13 . 19293 1 299 . 1 1 45 45 ILE HG21 H 1 0.821 0.004 . . . . . A 45 ILE HG21 . 19293 1 300 . 1 1 45 45 ILE HG22 H 1 0.821 0.004 . . . . . A 45 ILE HG22 . 19293 1 301 . 1 1 45 45 ILE HG23 H 1 0.821 0.004 . . . . . A 45 ILE HG23 . 19293 1 302 . 1 1 45 45 ILE HD11 H 1 0.719 0.004 . . . . . A 45 ILE HD11 . 19293 1 303 . 1 1 45 45 ILE HD12 H 1 0.719 0.004 . . . . . A 45 ILE HD12 . 19293 1 304 . 1 1 45 45 ILE HD13 H 1 0.719 0.004 . . . . . A 45 ILE HD13 . 19293 1 305 . 1 1 45 45 ILE C C 13 175.119 0 . . . . . A 45 ILE C . 19293 1 306 . 1 1 45 45 ILE CA C 13 59.388 0.085 . . . . . A 45 ILE CA . 19293 1 307 . 1 1 45 45 ILE CB C 13 37.743 0.113 . . . . . A 45 ILE CB . 19293 1 308 . 1 1 45 45 ILE CG1 C 13 27.071 0 . . . . . A 45 ILE CG1 . 19293 1 309 . 1 1 45 45 ILE CG2 C 13 17.134 0 . . . . . A 45 ILE CG2 . 19293 1 310 . 1 1 45 45 ILE CD1 C 13 11.579 0.062 . . . . . A 45 ILE CD1 . 19293 1 311 . 1 1 45 45 ILE N N 15 120.137 0.073 . . . . . A 45 ILE N . 19293 1 312 . 1 1 46 46 LYS H H 1 8.269 0.005 . . . . . A 46 LYS H . 19293 1 313 . 1 1 46 46 LYS HA H 1 4.106 0.007 . . . . . A 46 LYS HA . 19293 1 314 . 1 1 46 46 LYS HB2 H 1 1.767 0.009 . . . . . A 46 LYS HB2 . 19293 1 315 . 1 1 46 46 LYS HB3 H 1 1.881 0 . . . . . A 46 LYS HB3 . 19293 1 316 . 1 1 46 46 LYS HG2 H 1 1.428 0.011 . . . . . A 46 LYS HG2 . 19293 1 317 . 1 1 46 46 LYS HG3 H 1 1.444 0 . . . . . A 46 LYS HG3 . 19293 1 318 . 1 1 46 46 LYS HD2 H 1 2.12 0.004 . . . . . A 46 LYS HD2 . 19293 1 319 . 1 1 46 46 LYS HD3 H 1 2.134 0 . . . . . A 46 LYS HD3 . 19293 1 320 . 1 1 46 46 LYS HE2 H 1 3.018 0.01 . . . . . A 46 LYS HE2 . 19293 1 321 . 1 1 46 46 LYS HE3 H 1 3.018 0.01 . . . . . A 46 LYS HE3 . 19293 1 322 . 1 1 46 46 LYS C C 13 176.721 0 . . . . . A 46 LYS C . 19293 1 323 . 1 1 46 46 LYS CA C 13 57.389 0.046 . . . . . A 46 LYS CA . 19293 1 324 . 1 1 46 46 LYS CB C 13 32.862 0.109 . . . . . A 46 LYS CB . 19293 1 325 . 1 1 46 46 LYS CG C 13 24.932 0.094 . . . . . A 46 LYS CG . 19293 1 326 . 1 1 46 46 LYS CD C 13 29.56 0 . . . . . A 46 LYS CD . 19293 1 327 . 1 1 46 46 LYS CE C 13 42.27 0.045 . . . . . A 46 LYS CE . 19293 1 328 . 1 1 46 46 LYS N N 15 125.269 0.025 . . . . . A 46 LYS N . 19293 1 329 . 1 1 47 47 ASN H H 1 8.657 0.004 . . . . . A 47 ASN H . 19293 1 330 . 1 1 47 47 ASN HA H 1 4.559 0 . . . . . A 47 ASN HA . 19293 1 331 . 1 1 47 47 ASN HB2 H 1 3.155 0 . . . . . A 47 ASN HB2 . 19293 1 332 . 1 1 47 47 ASN HB3 H 1 2.915 0 . . . . . A 47 ASN HB3 . 19293 1 333 . 1 1 47 47 ASN C C 13 175.329 0 . . . . . A 47 ASN C . 19293 1 334 . 1 1 47 47 ASN CA C 13 54.228 0.043 . . . . . A 47 ASN CA . 19293 1 335 . 1 1 47 47 ASN CB C 13 37.152 0.065 . . . . . A 47 ASN CB . 19293 1 336 . 1 1 47 47 ASN N N 15 114.847 0.015 . . . . . A 47 ASN N . 19293 1 337 . 1 1 48 48 ILE H H 1 7.08 0.005 . . . . . A 48 ILE H . 19293 1 338 . 1 1 48 48 ILE HA H 1 3.89 0.005 . . . . . A 48 ILE HA . 19293 1 339 . 1 1 48 48 ILE HB H 1 1.918 0.005 . . . . . A 48 ILE HB . 19293 1 340 . 1 1 48 48 ILE HG12 H 1 1.361 0.006 . . . . . A 48 ILE HG12 . 19293 1 341 . 1 1 48 48 ILE HG13 H 1 1.156 0.004 . . . . . A 48 ILE HG13 . 19293 1 342 . 1 1 48 48 ILE HG21 H 1 0.843 0.007 . . . . . A 48 ILE HG21 . 19293 1 343 . 1 1 48 48 ILE HG22 H 1 0.843 0.007 . . . . . A 48 ILE HG22 . 19293 1 344 . 1 1 48 48 ILE HG23 H 1 0.843 0.007 . . . . . A 48 ILE HG23 . 19293 1 345 . 1 1 48 48 ILE HD11 H 1 0.791 0.001 . . . . . A 48 ILE HD11 . 19293 1 346 . 1 1 48 48 ILE HD12 H 1 0.791 0.001 . . . . . A 48 ILE HD12 . 19293 1 347 . 1 1 48 48 ILE HD13 H 1 0.791 0.001 . . . . . A 48 ILE HD13 . 19293 1 348 . 1 1 48 48 ILE C C 13 174.089 0 . . . . . A 48 ILE C . 19293 1 349 . 1 1 48 48 ILE CA C 13 61.354 0.158 . . . . . A 48 ILE CA . 19293 1 350 . 1 1 48 48 ILE CB C 13 38.299 0.086 . . . . . A 48 ILE CB . 19293 1 351 . 1 1 48 48 ILE CG1 C 13 28.279 0.094 . . . . . A 48 ILE CG1 . 19293 1 352 . 1 1 48 48 ILE CG2 C 13 19.257 0.004 . . . . . A 48 ILE CG2 . 19293 1 353 . 1 1 48 48 ILE CD1 C 13 15.113 0 . . . . . A 48 ILE CD1 . 19293 1 354 . 1 1 48 48 ILE N N 15 112.663 0.028 . . . . . A 48 ILE N . 19293 1 355 . 1 1 49 49 LYS H H 1 7.637 0.005 . . . . . A 49 LYS H . 19293 1 356 . 1 1 49 49 LYS HA H 1 4.176 0.001 . . . . . A 49 LYS HA . 19293 1 357 . 1 1 49 49 LYS HB2 H 1 1.829 0.009 . . . . . A 49 LYS HB2 . 19293 1 358 . 1 1 49 49 LYS HB3 H 1 1.829 0.009 . . . . . A 49 LYS HB3 . 19293 1 359 . 1 1 49 49 LYS HG2 H 1 1.417 0 . . . . . A 49 LYS HG2 . 19293 1 360 . 1 1 49 49 LYS HG3 H 1 1.417 0 . . . . . A 49 LYS HG3 . 19293 1 361 . 1 1 49 49 LYS HD2 H 1 1.696 0.004 . . . . . A 49 LYS HD2 . 19293 1 362 . 1 1 49 49 LYS HD3 H 1 1.696 0.004 . . . . . A 49 LYS HD3 . 19293 1 363 . 1 1 49 49 LYS HE2 H 1 3.032 0.009 . . . . . A 49 LYS HE2 . 19293 1 364 . 1 1 49 49 LYS HE3 H 1 3.032 0.009 . . . . . A 49 LYS HE3 . 19293 1 365 . 1 1 49 49 LYS C C 13 176.784 0 . . . . . A 49 LYS C . 19293 1 366 . 1 1 49 49 LYS CA C 13 56.874 0.026 . . . . . A 49 LYS CA . 19293 1 367 . 1 1 49 49 LYS CB C 13 32.225 0.102 . . . . . A 49 LYS CB . 19293 1 368 . 1 1 49 49 LYS CG C 13 25.205 0 . . . . . A 49 LYS CG . 19293 1 369 . 1 1 49 49 LYS CD C 13 29.351 0.078 . . . . . A 49 LYS CD . 19293 1 370 . 1 1 49 49 LYS CE C 13 42.387 0 . . . . . A 49 LYS CE . 19293 1 371 . 1 1 49 49 LYS N N 15 114.781 0.045 . . . . . A 49 LYS N . 19293 1 372 . 1 1 50 50 ASP H H 1 7.822 0.006 . . . . . A 50 ASP H . 19293 1 373 . 1 1 50 50 ASP HA H 1 4.587 0 . . . . . A 50 ASP HA . 19293 1 374 . 1 1 50 50 ASP HB2 H 1 2.973 0 . . . . . A 50 ASP HB2 . 19293 1 375 . 1 1 50 50 ASP HB3 H 1 2.719 0 . . . . . A 50 ASP HB3 . 19293 1 376 . 1 1 50 50 ASP C C 13 176.654 0 . . . . . A 50 ASP C . 19293 1 377 . 1 1 50 50 ASP CA C 13 54.057 0.047 . . . . . A 50 ASP CA . 19293 1 378 . 1 1 50 50 ASP CB C 13 41.804 0.042 . . . . . A 50 ASP CB . 19293 1 379 . 1 1 50 50 ASP N N 15 120.943 0.035 . . . . . A 50 ASP N . 19293 1 380 . 1 1 51 51 LYS H H 1 8.537 0.004 . . . . . A 51 LYS H . 19293 1 381 . 1 1 51 51 LYS HA H 1 3.906 0.002 . . . . . A 51 LYS HA . 19293 1 382 . 1 1 51 51 LYS HB2 H 1 1.877 0.006 . . . . . A 51 LYS HB2 . 19293 1 383 . 1 1 51 51 LYS HB3 H 1 1.877 0.006 . . . . . A 51 LYS HB3 . 19293 1 384 . 1 1 51 51 LYS HG2 H 1 1.482 0 . . . . . A 51 LYS HG2 . 19293 1 385 . 1 1 51 51 LYS HG3 H 1 1.482 0 . . . . . A 51 LYS HG3 . 19293 1 386 . 1 1 51 51 LYS HD2 H 1 1.685 0 . . . . . A 51 LYS HD2 . 19293 1 387 . 1 1 51 51 LYS HD3 H 1 1.685 0 . . . . . A 51 LYS HD3 . 19293 1 388 . 1 1 51 51 LYS HE2 H 1 3.057 0 . . . . . A 51 LYS HE2 . 19293 1 389 . 1 1 51 51 LYS HE3 H 1 3.057 0 . . . . . A 51 LYS HE3 . 19293 1 390 . 1 1 51 51 LYS C C 13 177.317 0 . . . . . A 51 LYS C . 19293 1 391 . 1 1 51 51 LYS CA C 13 59.535 0.04 . . . . . A 51 LYS CA . 19293 1 392 . 1 1 51 51 LYS CB C 13 32.695 0.064 . . . . . A 51 LYS CB . 19293 1 393 . 1 1 51 51 LYS CG C 13 24.43 0 . . . . . A 51 LYS CG . 19293 1 394 . 1 1 51 51 LYS CD C 13 29.628 0 . . . . . A 51 LYS CD . 19293 1 395 . 1 1 51 51 LYS CE C 13 42.558 0 . . . . . A 51 LYS CE . 19293 1 396 . 1 1 51 51 LYS N N 15 125.872 0.036 . . . . . A 51 LYS N . 19293 1 397 . 1 1 52 52 ALA H H 1 8.494 0.004 . . . . . A 52 ALA H . 19293 1 398 . 1 1 52 52 ALA HA H 1 4.217 0 . . . . . A 52 ALA HA . 19293 1 399 . 1 1 52 52 ALA HB1 H 1 1.452 0 . . . . . A 52 ALA HB1 . 19293 1 400 . 1 1 52 52 ALA HB2 H 1 1.452 0 . . . . . A 52 ALA HB2 . 19293 1 401 . 1 1 52 52 ALA HB3 H 1 1.452 0 . . . . . A 52 ALA HB3 . 19293 1 402 . 1 1 52 52 ALA C C 13 180.462 0 . . . . . A 52 ALA C . 19293 1 403 . 1 1 52 52 ALA CA C 13 54.727 0.033 . . . . . A 52 ALA CA . 19293 1 404 . 1 1 52 52 ALA CB C 13 18.621 0.065 . . . . . A 52 ALA CB . 19293 1 405 . 1 1 52 52 ALA N N 15 119.034 0.034 . . . . . A 52 ALA N . 19293 1 406 . 1 1 53 53 VAL H H 1 7.426 0.005 . . . . . A 53 VAL H . 19293 1 407 . 1 1 53 53 VAL HA H 1 3.765 0.005 . . . . . A 53 VAL HA . 19293 1 408 . 1 1 53 53 VAL HB H 1 2.377 0.009 . . . . . A 53 VAL HB . 19293 1 409 . 1 1 53 53 VAL HG11 H 1 1.068 0.008 . . . . . A 53 VAL HG11 . 19293 1 410 . 1 1 53 53 VAL HG12 H 1 1.068 0.008 . . . . . A 53 VAL HG12 . 19293 1 411 . 1 1 53 53 VAL HG13 H 1 1.068 0.008 . . . . . A 53 VAL HG13 . 19293 1 412 . 1 1 53 53 VAL HG21 H 1 0.879 0.005 . . . . . A 53 VAL HG21 . 19293 1 413 . 1 1 53 53 VAL HG22 H 1 0.879 0.005 . . . . . A 53 VAL HG22 . 19293 1 414 . 1 1 53 53 VAL HG23 H 1 0.879 0.005 . . . . . A 53 VAL HG23 . 19293 1 415 . 1 1 53 53 VAL C C 13 178.089 0 . . . . . A 53 VAL C . 19293 1 416 . 1 1 53 53 VAL CA C 13 65.786 0.035 . . . . . A 53 VAL CA . 19293 1 417 . 1 1 53 53 VAL CB C 13 31.838 0.121 . . . . . A 53 VAL CB . 19293 1 418 . 1 1 53 53 VAL CG1 C 13 23.023 0.002 . . . . . A 53 VAL CG1 . 19293 1 419 . 1 1 53 53 VAL CG2 C 13 20.915 0.017 . . . . . A 53 VAL CG2 . 19293 1 420 . 1 1 53 53 VAL N N 15 119.033 0.041 . . . . . A 53 VAL N . 19293 1 421 . 1 1 54 54 ILE H H 1 7.529 0.007 . . . . . A 54 ILE H . 19293 1 422 . 1 1 54 54 ILE HA H 1 3.56 0.017 . . . . . A 54 ILE HA . 19293 1 423 . 1 1 54 54 ILE HB H 1 2.048 0.013 . . . . . A 54 ILE HB . 19293 1 424 . 1 1 54 54 ILE HG12 H 1 1.587 0.002 . . . . . A 54 ILE HG12 . 19293 1 425 . 1 1 54 54 ILE HG13 H 1 1.6 0 . . . . . A 54 ILE HG13 . 19293 1 426 . 1 1 54 54 ILE HG21 H 1 0.845 0.024 . . . . . A 54 ILE HG21 . 19293 1 427 . 1 1 54 54 ILE HG22 H 1 0.845 0.024 . . . . . A 54 ILE HG22 . 19293 1 428 . 1 1 54 54 ILE HG23 H 1 0.845 0.024 . . . . . A 54 ILE HG23 . 19293 1 429 . 1 1 54 54 ILE HD11 H 1 1.27 0.014 . . . . . A 54 ILE HD11 . 19293 1 430 . 1 1 54 54 ILE HD12 H 1 1.27 0.014 . . . . . A 54 ILE HD12 . 19293 1 431 . 1 1 54 54 ILE HD13 H 1 1.27 0.014 . . . . . A 54 ILE HD13 . 19293 1 432 . 1 1 54 54 ILE C C 13 177.675 0 . . . . . A 54 ILE C . 19293 1 433 . 1 1 54 54 ILE CA C 13 64.2 0.067 . . . . . A 54 ILE CA . 19293 1 434 . 1 1 54 54 ILE CB C 13 36.602 0.056 . . . . . A 54 ILE CB . 19293 1 435 . 1 1 54 54 ILE CG1 C 13 28.859 0 . . . . . A 54 ILE CG1 . 19293 1 436 . 1 1 54 54 ILE CG2 C 13 17.264 0 . . . . . A 54 ILE CG2 . 19293 1 437 . 1 1 54 54 ILE CD1 C 13 13.8 0.028 . . . . . A 54 ILE CD1 . 19293 1 438 . 1 1 54 54 ILE N N 15 118.447 0.049 . . . . . A 54 ILE N . 19293 1 439 . 1 1 55 55 ASP H H 1 8.117 0.008 . . . . . A 55 ASP H . 19293 1 440 . 1 1 55 55 ASP HA H 1 4.319 0.002 . . . . . A 55 ASP HA . 19293 1 441 . 1 1 55 55 ASP HB2 H 1 2.723 0.015 . . . . . A 55 ASP HB2 . 19293 1 442 . 1 1 55 55 ASP HB3 H 1 2.673 0 . . . . . A 55 ASP HB3 . 19293 1 443 . 1 1 55 55 ASP C C 13 178.704 0 . . . . . A 55 ASP C . 19293 1 444 . 1 1 55 55 ASP CA C 13 58.095 0.07 . . . . . A 55 ASP CA . 19293 1 445 . 1 1 55 55 ASP CB C 13 40.211 0.054 . . . . . A 55 ASP CB . 19293 1 446 . 1 1 55 55 ASP N N 15 118.421 0.062 . . . . . A 55 ASP N . 19293 1 447 . 1 1 56 56 GLU H H 1 7.818 0.005 . . . . . A 56 GLU H . 19293 1 448 . 1 1 56 56 GLU HA H 1 4.079 0.004 . . . . . A 56 GLU HA . 19293 1 449 . 1 1 56 56 GLU HB2 H 1 2.177 0.005 . . . . . A 56 GLU HB2 . 19293 1 450 . 1 1 56 56 GLU HB3 H 1 2.021 0 . . . . . A 56 GLU HB3 . 19293 1 451 . 1 1 56 56 GLU HG2 H 1 2.377 0 . . . . . A 56 GLU HG2 . 19293 1 452 . 1 1 56 56 GLU HG3 H 1 2.367 0 . . . . . A 56 GLU HG3 . 19293 1 453 . 1 1 56 56 GLU C C 13 179.945 0 . . . . . A 56 GLU C . 19293 1 454 . 1 1 56 56 GLU CA C 13 59.549 0.027 . . . . . A 56 GLU CA . 19293 1 455 . 1 1 56 56 GLU CB C 13 29.686 0.173 . . . . . A 56 GLU CB . 19293 1 456 . 1 1 56 56 GLU CG C 13 36.64 0 . . . . . A 56 GLU CG . 19293 1 457 . 1 1 56 56 GLU N N 15 119.992 0.094 . . . . . A 56 GLU N . 19293 1 458 . 1 1 57 57 ILE H H 1 8.473 0.004 . . . . . A 57 ILE H . 19293 1 459 . 1 1 57 57 ILE HA H 1 3.754 0.01 . . . . . A 57 ILE HA . 19293 1 460 . 1 1 57 57 ILE HB H 1 1.895 0.011 . . . . . A 57 ILE HB . 19293 1 461 . 1 1 57 57 ILE HG12 H 1 1.053 0 . . . . . A 57 ILE HG12 . 19293 1 462 . 1 1 57 57 ILE HG13 H 1 1.053 0 . . . . . A 57 ILE HG13 . 19293 1 463 . 1 1 57 57 ILE HG21 H 1 0.881 0 . . . . . A 57 ILE HG21 . 19293 1 464 . 1 1 57 57 ILE HG22 H 1 0.881 0 . . . . . A 57 ILE HG22 . 19293 1 465 . 1 1 57 57 ILE HG23 H 1 0.881 0 . . . . . A 57 ILE HG23 . 19293 1 466 . 1 1 57 57 ILE C C 13 178.258 0 . . . . . A 57 ILE C . 19293 1 467 . 1 1 57 57 ILE CA C 13 65.137 0.059 . . . . . A 57 ILE CA . 19293 1 468 . 1 1 57 57 ILE CB C 13 37.785 0.102 . . . . . A 57 ILE CB . 19293 1 469 . 1 1 57 57 ILE CG1 C 13 29.249 0 . . . . . A 57 ILE CG1 . 19293 1 470 . 1 1 57 57 ILE CG2 C 13 17.239 0 . . . . . A 57 ILE CG2 . 19293 1 471 . 1 1 57 57 ILE N N 15 120.599 0.062 . . . . . A 57 ILE N . 19293 1 472 . 1 1 58 58 PHE H H 1 8.743 0.006 . . . . . A 58 PHE H . 19293 1 473 . 1 1 58 58 PHE HA H 1 3.672 0 . . . . . A 58 PHE HA . 19293 1 474 . 1 1 58 58 PHE HB2 H 1 3.318 0 . . . . . A 58 PHE HB2 . 19293 1 475 . 1 1 58 58 PHE HB3 H 1 3.066 0 . . . . . A 58 PHE HB3 . 19293 1 476 . 1 1 58 58 PHE C C 13 176.228 0 . . . . . A 58 PHE C . 19293 1 477 . 1 1 58 58 PHE CA C 13 63.297 0.027 . . . . . A 58 PHE CA . 19293 1 478 . 1 1 58 58 PHE CB C 13 39.522 0.087 . . . . . A 58 PHE CB . 19293 1 479 . 1 1 58 58 PHE N N 15 119.247 0.039 . . . . . A 58 PHE N . 19293 1 480 . 1 1 59 59 GLN H H 1 8.242 0.004 . . . . . A 59 GLN H . 19293 1 481 . 1 1 59 59 GLN HA H 1 3.978 0.002 . . . . . A 59 GLN HA . 19293 1 482 . 1 1 59 59 GLN HB2 H 1 2.199 0.001 . . . . . A 59 GLN HB2 . 19293 1 483 . 1 1 59 59 GLN HB3 H 1 2.199 0.001 . . . . . A 59 GLN HB3 . 19293 1 484 . 1 1 59 59 GLN HG2 H 1 2.582 0.002 . . . . . A 59 GLN HG2 . 19293 1 485 . 1 1 59 59 GLN HG3 H 1 2.529 0.02 . . . . . A 59 GLN HG3 . 19293 1 486 . 1 1 59 59 GLN C C 13 178.635 0 . . . . . A 59 GLN C . 19293 1 487 . 1 1 59 59 GLN CA C 13 58.663 0.018 . . . . . A 59 GLN CA . 19293 1 488 . 1 1 59 59 GLN CB C 13 28.556 0.062 . . . . . A 59 GLN CB . 19293 1 489 . 1 1 59 59 GLN CG C 13 34.209 0 . . . . . A 59 GLN CG . 19293 1 490 . 1 1 59 59 GLN N N 15 114.777 0.045 . . . . . A 59 GLN N . 19293 1 491 . 1 1 60 60 GLY H H 1 7.868 0.005 . . . . . A 60 GLY H . 19293 1 492 . 1 1 60 60 GLY HA2 H 1 3.821 0 . . . . . A 60 GLY HA2 . 19293 1 493 . 1 1 60 60 GLY HA3 H 1 3.821 0 . . . . . A 60 GLY HA3 . 19293 1 494 . 1 1 60 60 GLY C C 13 175.522 0 . . . . . A 60 GLY C . 19293 1 495 . 1 1 60 60 GLY CA C 13 46.312 0.101 . . . . . A 60 GLY CA . 19293 1 496 . 1 1 60 60 GLY N N 15 104.007 0.023 . . . . . A 60 GLY N . 19293 1 497 . 1 1 61 61 LEU H H 1 7.74 0.004 . . . . . A 61 LEU H . 19293 1 498 . 1 1 61 61 LEU HA H 1 4.281 0.001 . . . . . A 61 LEU HA . 19293 1 499 . 1 1 61 61 LEU HB2 H 1 1.648 0.018 . . . . . A 61 LEU HB2 . 19293 1 500 . 1 1 61 61 LEU HB3 H 1 1.156 0.016 . . . . . A 61 LEU HB3 . 19293 1 501 . 1 1 61 61 LEU HG H 1 2.058 0.009 . . . . . A 61 LEU HG . 19293 1 502 . 1 1 61 61 LEU HD11 H 1 0.825 0 . . . . . A 61 LEU HD11 . 19293 1 503 . 1 1 61 61 LEU HD12 H 1 0.825 0 . . . . . A 61 LEU HD12 . 19293 1 504 . 1 1 61 61 LEU HD13 H 1 0.825 0 . . . . . A 61 LEU HD13 . 19293 1 505 . 1 1 61 61 LEU HD21 H 1 0.746 0.002 . . . . . A 61 LEU HD21 . 19293 1 506 . 1 1 61 61 LEU HD22 H 1 0.746 0.002 . . . . . A 61 LEU HD22 . 19293 1 507 . 1 1 61 61 LEU HD23 H 1 0.746 0.002 . . . . . A 61 LEU HD23 . 19293 1 508 . 1 1 61 61 LEU C C 13 179.073 0 . . . . . A 61 LEU C . 19293 1 509 . 1 1 61 61 LEU CA C 13 55.473 0.032 . . . . . A 61 LEU CA . 19293 1 510 . 1 1 61 61 LEU CB C 13 44.132 0.108 . . . . . A 61 LEU CB . 19293 1 511 . 1 1 61 61 LEU CG C 13 26.127 0.028 . . . . . A 61 LEU CG . 19293 1 512 . 1 1 61 61 LEU CD2 C 13 22.896 0 . . . . . A 61 LEU CD2 . 19293 1 513 . 1 1 61 61 LEU N N 15 117.402 0.025 . . . . . A 61 LEU N . 19293 1 514 . 1 1 62 62 ASP H H 1 7.547 0.005 . . . . . A 62 ASP H . 19293 1 515 . 1 1 62 62 ASP HA H 1 4.548 0 . . . . . A 62 ASP HA . 19293 1 516 . 1 1 62 62 ASP HB2 H 1 2.467 0 . . . . . A 62 ASP HB2 . 19293 1 517 . 1 1 62 62 ASP HB3 H 1 1.554 0 . . . . . A 62 ASP HB3 . 19293 1 518 . 1 1 62 62 ASP C C 13 176.881 0 . . . . . A 62 ASP C . 19293 1 519 . 1 1 62 62 ASP CA C 13 53.11 0.032 . . . . . A 62 ASP CA . 19293 1 520 . 1 1 62 62 ASP CB C 13 38.335 0.022 . . . . . A 62 ASP CB . 19293 1 521 . 1 1 62 62 ASP N N 15 116.375 0.052 . . . . . A 62 ASP N . 19293 1 522 . 1 1 63 63 ALA H H 1 8.109 0.006 . . . . . A 63 ALA H . 19293 1 523 . 1 1 63 63 ALA HA H 1 4.136 0 . . . . . A 63 ALA HA . 19293 1 524 . 1 1 63 63 ALA HB1 H 1 1.495 0 . . . . . A 63 ALA HB1 . 19293 1 525 . 1 1 63 63 ALA HB2 H 1 1.495 0 . . . . . A 63 ALA HB2 . 19293 1 526 . 1 1 63 63 ALA HB3 H 1 1.495 0 . . . . . A 63 ALA HB3 . 19293 1 527 . 1 1 63 63 ALA C C 13 178.577 0 . . . . . A 63 ALA C . 19293 1 528 . 1 1 63 63 ALA CA C 13 54.557 0.034 . . . . . A 63 ALA CA . 19293 1 529 . 1 1 63 63 ALA CB C 13 19.137 0.07 . . . . . A 63 ALA CB . 19293 1 530 . 1 1 63 63 ALA N N 15 129.968 0.035 . . . . . A 63 ALA N . 19293 1 531 . 1 1 64 64 ASN H H 1 7.812 0.005 . . . . . A 64 ASN H . 19293 1 532 . 1 1 64 64 ASN HA H 1 4.753 0 . . . . . A 64 ASN HA . 19293 1 533 . 1 1 64 64 ASN HB2 H 1 3.298 0 . . . . . A 64 ASN HB2 . 19293 1 534 . 1 1 64 64 ASN HB3 H 1 2.833 0 . . . . . A 64 ASN HB3 . 19293 1 535 . 1 1 64 64 ASN C C 13 174.635 0 . . . . . A 64 ASN C . 19293 1 536 . 1 1 64 64 ASN CA C 13 51.656 0.035 . . . . . A 64 ASN CA . 19293 1 537 . 1 1 64 64 ASN CB C 13 36.949 0.031 . . . . . A 64 ASN CB . 19293 1 538 . 1 1 64 64 ASN N N 15 111.009 0.029 . . . . . A 64 ASN N . 19293 1 539 . 1 1 65 65 GLN H H 1 7.713 0.006 . . . . . A 65 GLN H . 19293 1 540 . 1 1 65 65 GLN HA H 1 4.004 0.002 . . . . . A 65 GLN HA . 19293 1 541 . 1 1 65 65 GLN HB2 H 1 2.198 0.006 . . . . . A 65 GLN HB2 . 19293 1 542 . 1 1 65 65 GLN HB3 H 1 2.251 0 . . . . . A 65 GLN HB3 . 19293 1 543 . 1 1 65 65 GLN HG2 H 1 2.541 0 . . . . . A 65 GLN HG2 . 19293 1 544 . 1 1 65 65 GLN HG3 H 1 2.509 0 . . . . . A 65 GLN HG3 . 19293 1 545 . 1 1 65 65 GLN C C 13 175.03 0 . . . . . A 65 GLN C . 19293 1 546 . 1 1 65 65 GLN CA C 13 57.411 0.029 . . . . . A 65 GLN CA . 19293 1 547 . 1 1 65 65 GLN CB C 13 26.515 0.149 . . . . . A 65 GLN CB . 19293 1 548 . 1 1 65 65 GLN CG C 13 34.138 0 . . . . . A 65 GLN CG . 19293 1 549 . 1 1 65 65 GLN N N 15 113.778 0.057 . . . . . A 65 GLN N . 19293 1 550 . 1 1 66 66 ASP H H 1 8.491 0.004 . . . . . A 66 ASP H . 19293 1 551 . 1 1 66 66 ASP HA H 1 4.83 0 . . . . . A 66 ASP HA . 19293 1 552 . 1 1 66 66 ASP HB2 H 1 3.138 0 . . . . . A 66 ASP HB2 . 19293 1 553 . 1 1 66 66 ASP HB3 H 1 2.309 0 . . . . . A 66 ASP HB3 . 19293 1 554 . 1 1 66 66 ASP C C 13 177.234 0 . . . . . A 66 ASP C . 19293 1 555 . 1 1 66 66 ASP CA C 13 52.87 0.06 . . . . . A 66 ASP CA . 19293 1 556 . 1 1 66 66 ASP CB C 13 40.725 0.022 . . . . . A 66 ASP CB . 19293 1 557 . 1 1 66 66 ASP N N 15 117.958 0.06 . . . . . A 66 ASP N . 19293 1 558 . 1 1 67 67 GLU H H 1 10.173 0.007 . . . . . A 67 GLU H . 19293 1 559 . 1 1 67 67 GLU HA H 1 3.82 0.005 . . . . . A 67 GLU HA . 19293 1 560 . 1 1 67 67 GLU HB2 H 1 2.421 0.01 . . . . . A 67 GLU HB2 . 19293 1 561 . 1 1 67 67 GLU HB3 H 1 2.421 0.01 . . . . . A 67 GLU HB3 . 19293 1 562 . 1 1 67 67 GLU HG2 H 1 2.283 0 . . . . . A 67 GLU HG2 . 19293 1 563 . 1 1 67 67 GLU HG3 H 1 2.283 0 . . . . . A 67 GLU HG3 . 19293 1 564 . 1 1 67 67 GLU C C 13 174.986 0 . . . . . A 67 GLU C . 19293 1 565 . 1 1 67 67 GLU CA C 13 58.201 0.019 . . . . . A 67 GLU CA . 19293 1 566 . 1 1 67 67 GLU CB C 13 27.039 0.112 . . . . . A 67 GLU CB . 19293 1 567 . 1 1 67 67 GLU CG C 13 37.424 0 . . . . . A 67 GLU CG . 19293 1 568 . 1 1 67 67 GLU N N 15 115.206 0.08 . . . . . A 67 GLU N . 19293 1 569 . 1 1 68 68 GLN H H 1 7.995 0.008 . . . . . A 68 GLN H . 19293 1 570 . 1 1 68 68 GLN HA H 1 5.125 0.009 . . . . . A 68 GLN HA . 19293 1 571 . 1 1 68 68 GLN HB2 H 1 1.881 0 . . . . . A 68 GLN HB2 . 19293 1 572 . 1 1 68 68 GLN HB3 H 1 1.881 0 . . . . . A 68 GLN HB3 . 19293 1 573 . 1 1 68 68 GLN HG2 H 1 2.367 0 . . . . . A 68 GLN HG2 . 19293 1 574 . 1 1 68 68 GLN HG3 H 1 2.148 0 . . . . . A 68 GLN HG3 . 19293 1 575 . 1 1 68 68 GLN C C 13 174.434 0 . . . . . A 68 GLN C . 19293 1 576 . 1 1 68 68 GLN CA C 13 53.899 0.029 . . . . . A 68 GLN CA . 19293 1 577 . 1 1 68 68 GLN CB C 13 32.178 0.102 . . . . . A 68 GLN CB . 19293 1 578 . 1 1 68 68 GLN CG C 13 32.761 0.01 . . . . . A 68 GLN CG . 19293 1 579 . 1 1 68 68 GLN N N 15 114.196 0.034 . . . . . A 68 GLN N . 19293 1 580 . 1 1 69 69 VAL H H 1 10.127 0.009 . . . . . A 69 VAL H . 19293 1 581 . 1 1 69 69 VAL C C 13 176.103 0 . . . . . A 69 VAL C . 19293 1 582 . 1 1 69 69 VAL CA C 13 61.147 0.02 . . . . . A 69 VAL CA . 19293 1 583 . 1 1 69 69 VAL CB C 13 33.276 0 . . . . . A 69 VAL CB . 19293 1 584 . 1 1 69 69 VAL N N 15 125.989 0.059 . . . . . A 69 VAL N . 19293 1 585 . 1 1 70 70 ASP H H 1 8.923 0.006 . . . . . A 70 ASP H . 19293 1 586 . 1 1 70 70 ASP HA H 1 4.892 0.002 . . . . . A 70 ASP HA . 19293 1 587 . 1 1 70 70 ASP HB2 H 1 3.043 0 . . . . . A 70 ASP HB2 . 19293 1 588 . 1 1 70 70 ASP HB3 H 1 2.795 0 . . . . . A 70 ASP HB3 . 19293 1 589 . 1 1 70 70 ASP C C 13 175.093 0 . . . . . A 70 ASP C . 19293 1 590 . 1 1 70 70 ASP CA C 13 52.619 0.039 . . . . . A 70 ASP CA . 19293 1 591 . 1 1 70 70 ASP CB C 13 39.24 0.169 . . . . . A 70 ASP CB . 19293 1 592 . 1 1 70 70 ASP N N 15 128.294 0.063 . . . . . A 70 ASP N . 19293 1 593 . 1 1 71 71 PHE H H 1 9.164 0.005 . . . . . A 71 PHE H . 19293 1 594 . 1 1 71 71 PHE HA H 1 3.19 0 . . . . . A 71 PHE HA . 19293 1 595 . 1 1 71 71 PHE HB2 H 1 2.3 0.003 . . . . . A 71 PHE HB2 . 19293 1 596 . 1 1 71 71 PHE HB3 H 1 2.366 0 . . . . . A 71 PHE HB3 . 19293 1 597 . 1 1 71 71 PHE C C 13 176.226 0 . . . . . A 71 PHE C . 19293 1 598 . 1 1 71 71 PHE CA C 13 63.056 0.116 . . . . . A 71 PHE CA . 19293 1 599 . 1 1 71 71 PHE CB C 13 38.714 0.068 . . . . . A 71 PHE CB . 19293 1 600 . 1 1 71 71 PHE N N 15 117.642 0.06 . . . . . A 71 PHE N . 19293 1 601 . 1 1 72 72 GLN H H 1 7.792 0.004 . . . . . A 72 GLN H . 19293 1 602 . 1 1 72 72 GLN HA H 1 3.699 0.005 . . . . . A 72 GLN HA . 19293 1 603 . 1 1 72 72 GLN HB2 H 1 2.144 0 . . . . . A 72 GLN HB2 . 19293 1 604 . 1 1 72 72 GLN HB3 H 1 2.17 0.004 . . . . . A 72 GLN HB3 . 19293 1 605 . 1 1 72 72 GLN HG2 H 1 2.369 0.003 . . . . . A 72 GLN HG2 . 19293 1 606 . 1 1 72 72 GLN HG3 H 1 2.369 0.003 . . . . . A 72 GLN HG3 . 19293 1 607 . 1 1 72 72 GLN C C 13 179.845 0 . . . . . A 72 GLN C . 19293 1 608 . 1 1 72 72 GLN CA C 13 59.465 0.136 . . . . . A 72 GLN CA . 19293 1 609 . 1 1 72 72 GLN CB C 13 27.756 0.096 . . . . . A 72 GLN CB . 19293 1 610 . 1 1 72 72 GLN CG C 13 34.765 0 . . . . . A 72 GLN CG . 19293 1 611 . 1 1 72 72 GLN N N 15 114.74 0.017 . . . . . A 72 GLN N . 19293 1 612 . 1 1 73 73 GLU H H 1 8.583 0.005 . . . . . A 73 GLU H . 19293 1 613 . 1 1 73 73 GLU HA H 1 4.045 0 . . . . . A 73 GLU HA . 19293 1 614 . 1 1 73 73 GLU HB2 H 1 2.153 0 . . . . . A 73 GLU HB2 . 19293 1 615 . 1 1 73 73 GLU HB3 H 1 2.153 0 . . . . . A 73 GLU HB3 . 19293 1 616 . 1 1 73 73 GLU C C 13 179.372 0 . . . . . A 73 GLU C . 19293 1 617 . 1 1 73 73 GLU CA C 13 58.743 0.074 . . . . . A 73 GLU CA . 19293 1 618 . 1 1 73 73 GLU CB C 13 29.922 0.054 . . . . . A 73 GLU CB . 19293 1 619 . 1 1 73 73 GLU N N 15 120.553 0.039 . . . . . A 73 GLU N . 19293 1 620 . 1 1 74 74 PHE H H 1 8.711 0.006 . . . . . A 74 PHE H . 19293 1 621 . 1 1 74 74 PHE HA H 1 3.9 0.009 . . . . . A 74 PHE HA . 19293 1 622 . 1 1 74 74 PHE HB2 H 1 2.998 0.026 . . . . . A 74 PHE HB2 . 19293 1 623 . 1 1 74 74 PHE HB3 H 1 2.999 0 . . . . . A 74 PHE HB3 . 19293 1 624 . 1 1 74 74 PHE C C 13 176.64 0 . . . . . A 74 PHE C . 19293 1 625 . 1 1 74 74 PHE CA C 13 60.448 0.064 . . . . . A 74 PHE CA . 19293 1 626 . 1 1 74 74 PHE CB C 13 39.429 0.04 . . . . . A 74 PHE CB . 19293 1 627 . 1 1 74 74 PHE N N 15 120.12 0.07 . . . . . A 74 PHE N . 19293 1 628 . 1 1 75 75 ILE H H 1 7.569 0.005 . . . . . A 75 ILE H . 19293 1 629 . 1 1 75 75 ILE HA H 1 2.919 0.004 . . . . . A 75 ILE HA . 19293 1 630 . 1 1 75 75 ILE HB H 1 1.893 0.013 . . . . . A 75 ILE HB . 19293 1 631 . 1 1 75 75 ILE HG12 H 1 1.49 0 . . . . . A 75 ILE HG12 . 19293 1 632 . 1 1 75 75 ILE HG13 H 1 0.461 0.006 . . . . . A 75 ILE HG13 . 19293 1 633 . 1 1 75 75 ILE HG21 H 1 0.744 0.002 . . . . . A 75 ILE HG21 . 19293 1 634 . 1 1 75 75 ILE HG22 H 1 0.744 0.002 . . . . . A 75 ILE HG22 . 19293 1 635 . 1 1 75 75 ILE HG23 H 1 0.744 0.002 . . . . . A 75 ILE HG23 . 19293 1 636 . 1 1 75 75 ILE HD11 H 1 0.745 0 . . . . . A 75 ILE HD11 . 19293 1 637 . 1 1 75 75 ILE HD12 H 1 0.745 0 . . . . . A 75 ILE HD12 . 19293 1 638 . 1 1 75 75 ILE HD13 H 1 0.745 0 . . . . . A 75 ILE HD13 . 19293 1 639 . 1 1 75 75 ILE C C 13 177.055 0 . . . . . A 75 ILE C . 19293 1 640 . 1 1 75 75 ILE CA C 13 65.937 0.019 . . . . . A 75 ILE CA . 19293 1 641 . 1 1 75 75 ILE CB C 13 36.768 0.124 . . . . . A 75 ILE CB . 19293 1 642 . 1 1 75 75 ILE CG1 C 13 28.965 0.039 . . . . . A 75 ILE CG1 . 19293 1 643 . 1 1 75 75 ILE CG2 C 13 17.407 0 . . . . . A 75 ILE CG2 . 19293 1 644 . 1 1 75 75 ILE CD1 C 13 13.76 0 . . . . . A 75 ILE CD1 . 19293 1 645 . 1 1 75 75 ILE N N 15 120.081 0.048 . . . . . A 75 ILE N . 19293 1 646 . 1 1 76 76 SER H H 1 7.311 0.005 . . . . . A 76 SER H . 19293 1 647 . 1 1 76 76 SER HA H 1 4.102 0.02 . . . . . A 76 SER HA . 19293 1 648 . 1 1 76 76 SER HB2 H 1 3.972 0 . . . . . A 76 SER HB2 . 19293 1 649 . 1 1 76 76 SER HB3 H 1 3.828 0.006 . . . . . A 76 SER HB3 . 19293 1 650 . 1 1 76 76 SER C C 13 176.466 0 . . . . . A 76 SER C . 19293 1 651 . 1 1 76 76 SER CA C 13 62.401 0.073 . . . . . A 76 SER CA . 19293 1 652 . 1 1 76 76 SER CB C 13 62.636 0 . . . . . A 76 SER CB . 19293 1 653 . 1 1 76 76 SER N N 15 112.918 0.035 . . . . . A 76 SER N . 19293 1 654 . 1 1 77 77 LEU H H 1 7.248 0.006 . . . . . A 77 LEU H . 19293 1 655 . 1 1 77 77 LEU HA H 1 4.062 0 . . . . . A 77 LEU HA . 19293 1 656 . 1 1 77 77 LEU HB2 H 1 1.443 0 . . . . . A 77 LEU HB2 . 19293 1 657 . 1 1 77 77 LEU HB3 H 1 1.443 0 . . . . . A 77 LEU HB3 . 19293 1 658 . 1 1 77 77 LEU C C 13 177.621 0 . . . . . A 77 LEU C . 19293 1 659 . 1 1 77 77 LEU CA C 13 56.628 0.024 . . . . . A 77 LEU CA . 19293 1 660 . 1 1 77 77 LEU CB C 13 40.382 0.012 . . . . . A 77 LEU CB . 19293 1 661 . 1 1 77 77 LEU N N 15 121.419 0.033 . . . . . A 77 LEU N . 19293 1 662 . 1 1 78 78 VAL H H 1 7.145 0.008 . . . . . A 78 VAL H . 19293 1 663 . 1 1 78 78 VAL HA H 1 3.034 0 . . . . . A 78 VAL HA . 19293 1 664 . 1 1 78 78 VAL HB H 1 2.008 0 . . . . . A 78 VAL HB . 19293 1 665 . 1 1 78 78 VAL HG11 H 1 0.326 0.01 . . . . . A 78 VAL HG11 . 19293 1 666 . 1 1 78 78 VAL HG12 H 1 0.326 0.01 . . . . . A 78 VAL HG12 . 19293 1 667 . 1 1 78 78 VAL HG13 H 1 0.326 0.01 . . . . . A 78 VAL HG13 . 19293 1 668 . 1 1 78 78 VAL HG21 H 1 0.677 0.004 . . . . . A 78 VAL HG21 . 19293 1 669 . 1 1 78 78 VAL HG22 H 1 0.677 0.004 . . . . . A 78 VAL HG22 . 19293 1 670 . 1 1 78 78 VAL HG23 H 1 0.677 0.004 . . . . . A 78 VAL HG23 . 19293 1 671 . 1 1 78 78 VAL C C 13 176.89 0 . . . . . A 78 VAL C . 19293 1 672 . 1 1 78 78 VAL CA C 13 67.097 0.026 . . . . . A 78 VAL CA . 19293 1 673 . 1 1 78 78 VAL CB C 13 30.27 0.022 . . . . . A 78 VAL CB . 19293 1 674 . 1 1 78 78 VAL CG1 C 13 20.872 0 . . . . . A 78 VAL CG1 . 19293 1 675 . 1 1 78 78 VAL CG2 C 13 20.621 0.036 . . . . . A 78 VAL CG2 . 19293 1 676 . 1 1 78 78 VAL N N 15 118.776 0.047 . . . . . A 78 VAL N . 19293 1 677 . 1 1 79 79 ALA H H 1 8.04 0.005 . . . . . A 79 ALA H . 19293 1 678 . 1 1 79 79 ALA HA H 1 3.863 0 . . . . . A 79 ALA HA . 19293 1 679 . 1 1 79 79 ALA HB1 H 1 1.392 0 . . . . . A 79 ALA HB1 . 19293 1 680 . 1 1 79 79 ALA HB2 H 1 1.392 0 . . . . . A 79 ALA HB2 . 19293 1 681 . 1 1 79 79 ALA HB3 H 1 1.392 0 . . . . . A 79 ALA HB3 . 19293 1 682 . 1 1 79 79 ALA C C 13 179.511 0 . . . . . A 79 ALA C . 19293 1 683 . 1 1 79 79 ALA CA C 13 56.218 0.055 . . . . . A 79 ALA CA . 19293 1 684 . 1 1 79 79 ALA CB C 13 18.463 0.115 . . . . . A 79 ALA CB . 19293 1 685 . 1 1 79 79 ALA N N 15 119.829 0.025 . . . . . A 79 ALA N . 19293 1 686 . 1 1 80 80 ILE H H 1 7.434 0.007 . . . . . A 80 ILE H . 19293 1 687 . 1 1 80 80 ILE HA H 1 3.635 0.011 . . . . . A 80 ILE HA . 19293 1 688 . 1 1 80 80 ILE HB H 1 1.92 0.007 . . . . . A 80 ILE HB . 19293 1 689 . 1 1 80 80 ILE HG12 H 1 1.29 0 . . . . . A 80 ILE HG12 . 19293 1 690 . 1 1 80 80 ILE HG13 H 1 1.29 0 . . . . . A 80 ILE HG13 . 19293 1 691 . 1 1 80 80 ILE HG21 H 1 0.866 0.008 . . . . . A 80 ILE HG21 . 19293 1 692 . 1 1 80 80 ILE HG22 H 1 0.866 0.008 . . . . . A 80 ILE HG22 . 19293 1 693 . 1 1 80 80 ILE HG23 H 1 0.866 0.008 . . . . . A 80 ILE HG23 . 19293 1 694 . 1 1 80 80 ILE HD11 H 1 0.857 0.001 . . . . . A 80 ILE HD11 . 19293 1 695 . 1 1 80 80 ILE HD12 H 1 0.857 0.001 . . . . . A 80 ILE HD12 . 19293 1 696 . 1 1 80 80 ILE HD13 H 1 0.857 0.001 . . . . . A 80 ILE HD13 . 19293 1 697 . 1 1 80 80 ILE C C 13 178.887 0 . . . . . A 80 ILE C . 19293 1 698 . 1 1 80 80 ILE CA C 13 65.287 0.109 . . . . . A 80 ILE CA . 19293 1 699 . 1 1 80 80 ILE CB C 13 38.87 0.044 . . . . . A 80 ILE CB . 19293 1 700 . 1 1 80 80 ILE CG2 C 13 16.995 0.208 . . . . . A 80 ILE CG2 . 19293 1 701 . 1 1 80 80 ILE CD1 C 13 12.419 0 . . . . . A 80 ILE CD1 . 19293 1 702 . 1 1 80 80 ILE N N 15 117.254 0.043 . . . . . A 80 ILE N . 19293 1 703 . 1 1 81 81 ALA H H 1 8.528 0.01 . . . . . A 81 ALA H . 19293 1 704 . 1 1 81 81 ALA HA H 1 3.957 0 . . . . . A 81 ALA HA . 19293 1 705 . 1 1 81 81 ALA HB1 H 1 1.39 0 . . . . . A 81 ALA HB1 . 19293 1 706 . 1 1 81 81 ALA HB2 H 1 1.39 0 . . . . . A 81 ALA HB2 . 19293 1 707 . 1 1 81 81 ALA HB3 H 1 1.39 0 . . . . . A 81 ALA HB3 . 19293 1 708 . 1 1 81 81 ALA C C 13 178.999 0 . . . . . A 81 ALA C . 19293 1 709 . 1 1 81 81 ALA CA C 13 54.892 0.027 . . . . . A 81 ALA CA . 19293 1 710 . 1 1 81 81 ALA CB C 13 19.157 0.045 . . . . . A 81 ALA CB . 19293 1 711 . 1 1 81 81 ALA N N 15 122.473 0.034 . . . . . A 81 ALA N . 19293 1 712 . 1 1 82 82 LEU H H 1 8.959 0.004 . . . . . A 82 LEU H . 19293 1 713 . 1 1 82 82 LEU HA H 1 4.089 0.006 . . . . . A 82 LEU HA . 19293 1 714 . 1 1 82 82 LEU HB2 H 1 1.55 0.005 . . . . . A 82 LEU HB2 . 19293 1 715 . 1 1 82 82 LEU HB3 H 1 1.55 0.005 . . . . . A 82 LEU HB3 . 19293 1 716 . 1 1 82 82 LEU HG H 1 1.214 0 . . . . . A 82 LEU HG . 19293 1 717 . 1 1 82 82 LEU HD11 H 1 0.777 0.004 . . . . . A 82 LEU HD11 . 19293 1 718 . 1 1 82 82 LEU HD12 H 1 0.777 0.004 . . . . . A 82 LEU HD12 . 19293 1 719 . 1 1 82 82 LEU HD13 H 1 0.777 0.004 . . . . . A 82 LEU HD13 . 19293 1 720 . 1 1 82 82 LEU C C 13 178.607 0 . . . . . A 82 LEU C . 19293 1 721 . 1 1 82 82 LEU CA C 13 57.813 0.027 . . . . . A 82 LEU CA . 19293 1 722 . 1 1 82 82 LEU CB C 13 42.664 0.097 . . . . . A 82 LEU CB . 19293 1 723 . 1 1 82 82 LEU CG C 13 27.218 0 . . . . . A 82 LEU CG . 19293 1 724 . 1 1 82 82 LEU CD1 C 13 25.654 0 . . . . . A 82 LEU CD1 . 19293 1 725 . 1 1 82 82 LEU N N 15 118.533 0.035 . . . . . A 82 LEU N . 19293 1 726 . 1 1 83 83 LYS H H 1 7.848 0.006 . . . . . A 83 LYS H . 19293 1 727 . 1 1 83 83 LYS HA H 1 4.062 0.003 . . . . . A 83 LYS HA . 19293 1 728 . 1 1 83 83 LYS HB2 H 1 1.984 0.006 . . . . . A 83 LYS HB2 . 19293 1 729 . 1 1 83 83 LYS HB3 H 1 2.003 0.004 . . . . . A 83 LYS HB3 . 19293 1 730 . 1 1 83 83 LYS HG2 H 1 1.309 0.003 . . . . . A 83 LYS HG2 . 19293 1 731 . 1 1 83 83 LYS HG3 H 1 1.309 0.003 . . . . . A 83 LYS HG3 . 19293 1 732 . 1 1 83 83 LYS HD2 H 1 1.588 0.002 . . . . . A 83 LYS HD2 . 19293 1 733 . 1 1 83 83 LYS HD3 H 1 1.588 0.002 . . . . . A 83 LYS HD3 . 19293 1 734 . 1 1 83 83 LYS HE2 H 1 2.92 0 . . . . . A 83 LYS HE2 . 19293 1 735 . 1 1 83 83 LYS HE3 H 1 2.935 0.004 . . . . . A 83 LYS HE3 . 19293 1 736 . 1 1 83 83 LYS C C 13 178.808 0 . . . . . A 83 LYS C . 19293 1 737 . 1 1 83 83 LYS CA C 13 60.462 0.023 . . . . . A 83 LYS CA . 19293 1 738 . 1 1 83 83 LYS CB C 13 32.416 0.084 . . . . . A 83 LYS CB . 19293 1 739 . 1 1 83 83 LYS CG C 13 24.444 0 . . . . . A 83 LYS CG . 19293 1 740 . 1 1 83 83 LYS CD C 13 28.886 0.03 . . . . . A 83 LYS CD . 19293 1 741 . 1 1 83 83 LYS CE C 13 42.273 0.023 . . . . . A 83 LYS CE . 19293 1 742 . 1 1 83 83 LYS N N 15 117.856 0.048 . . . . . A 83 LYS N . 19293 1 743 . 1 1 84 84 ALA H H 1 7.672 0.007 . . . . . A 84 ALA H . 19293 1 744 . 1 1 84 84 ALA HA H 1 4.266 0 . . . . . A 84 ALA HA . 19293 1 745 . 1 1 84 84 ALA HB1 H 1 1.533 0 . . . . . A 84 ALA HB1 . 19293 1 746 . 1 1 84 84 ALA HB2 H 1 1.533 0 . . . . . A 84 ALA HB2 . 19293 1 747 . 1 1 84 84 ALA HB3 H 1 1.533 0 . . . . . A 84 ALA HB3 . 19293 1 748 . 1 1 84 84 ALA C C 13 179.515 0 . . . . . A 84 ALA C . 19293 1 749 . 1 1 84 84 ALA CA C 13 54.766 0.041 . . . . . A 84 ALA CA . 19293 1 750 . 1 1 84 84 ALA CB C 13 18.367 0.047 . . . . . A 84 ALA CB . 19293 1 751 . 1 1 84 84 ALA N N 15 120.485 0.033 . . . . . A 84 ALA N . 19293 1 752 . 1 1 85 85 ALA H H 1 8.378 0.01 . . . . . A 85 ALA H . 19293 1 753 . 1 1 85 85 ALA HA H 1 4.145 0 . . . . . A 85 ALA HA . 19293 1 754 . 1 1 85 85 ALA HB1 H 1 1.465 0 . . . . . A 85 ALA HB1 . 19293 1 755 . 1 1 85 85 ALA HB2 H 1 1.465 0 . . . . . A 85 ALA HB2 . 19293 1 756 . 1 1 85 85 ALA HB3 H 1 1.465 0 . . . . . A 85 ALA HB3 . 19293 1 757 . 1 1 85 85 ALA C C 13 179.546 0 . . . . . A 85 ALA C . 19293 1 758 . 1 1 85 85 ALA CA C 13 54.454 0.058 . . . . . A 85 ALA CA . 19293 1 759 . 1 1 85 85 ALA CB C 13 18.272 0.054 . . . . . A 85 ALA CB . 19293 1 760 . 1 1 85 85 ALA N N 15 120.214 0.028 . . . . . A 85 ALA N . 19293 1 761 . 1 1 86 86 HIS H H 1 8.076 0.003 . . . . . A 86 HIS H . 19293 1 762 . 1 1 86 86 HIS HA H 1 4.061 0 . . . . . A 86 HIS HA . 19293 1 763 . 1 1 86 86 HIS HB2 H 1 2.844 0 . . . . . A 86 HIS HB2 . 19293 1 764 . 1 1 86 86 HIS HB3 H 1 2.561 0 . . . . . A 86 HIS HB3 . 19293 1 765 . 1 1 86 86 HIS C C 13 176.156 0 . . . . . A 86 HIS C . 19293 1 766 . 1 1 86 86 HIS CA C 13 58.74 0.021 . . . . . A 86 HIS CA . 19293 1 767 . 1 1 86 86 HIS CB C 13 30.666 0.071 . . . . . A 86 HIS CB . 19293 1 768 . 1 1 86 86 HIS N N 15 116.57 0.032 . . . . . A 86 HIS N . 19293 1 769 . 1 1 87 87 TYR H H 1 7.894 0.005 . . . . . A 87 TYR H . 19293 1 770 . 1 1 87 87 TYR HA H 1 4.26 0 . . . . . A 87 TYR HA . 19293 1 771 . 1 1 87 87 TYR HB2 H 1 3.07 0 . . . . . A 87 TYR HB2 . 19293 1 772 . 1 1 87 87 TYR HB3 H 1 3.07 0 . . . . . A 87 TYR HB3 . 19293 1 773 . 1 1 87 87 TYR C C 13 176.61 0 . . . . . A 87 TYR C . 19293 1 774 . 1 1 87 87 TYR CA C 13 59.697 0.045 . . . . . A 87 TYR CA . 19293 1 775 . 1 1 87 87 TYR CB C 13 38.323 0.067 . . . . . A 87 TYR CB . 19293 1 776 . 1 1 87 87 TYR N N 15 118.553 0.044 . . . . . A 87 TYR N . 19293 1 777 . 1 1 88 88 HIS H H 1 7.939 0.011 . . . . . A 88 HIS H . 19293 1 778 . 1 1 88 88 HIS HA H 1 4.557 0.008 . . . . . A 88 HIS HA . 19293 1 779 . 1 1 88 88 HIS HB2 H 1 3.24 0.006 . . . . . A 88 HIS HB2 . 19293 1 780 . 1 1 88 88 HIS HB3 H 1 3.276 0 . . . . . A 88 HIS HB3 . 19293 1 781 . 1 1 88 88 HIS C C 13 175.523 0 . . . . . A 88 HIS C . 19293 1 782 . 1 1 88 88 HIS CA C 13 56.819 0.057 . . . . . A 88 HIS CA . 19293 1 783 . 1 1 88 88 HIS CB C 13 29.863 0.064 . . . . . A 88 HIS CB . 19293 1 784 . 1 1 88 88 HIS N N 15 116.416 0.043 . . . . . A 88 HIS N . 19293 1 785 . 1 1 89 89 THR H H 1 7.695 0.008 . . . . . A 89 THR H . 19293 1 786 . 1 1 89 89 THR HA H 1 4.209 0 . . . . . A 89 THR HA . 19293 1 787 . 1 1 89 89 THR HB H 1 4.11 0 . . . . . A 89 THR HB . 19293 1 788 . 1 1 89 89 THR HG21 H 1 1.129 0.002 . . . . . A 89 THR HG21 . 19293 1 789 . 1 1 89 89 THR HG22 H 1 1.129 0.002 . . . . . A 89 THR HG22 . 19293 1 790 . 1 1 89 89 THR HG23 H 1 1.129 0.002 . . . . . A 89 THR HG23 . 19293 1 791 . 1 1 89 89 THR C C 13 174.416 0 . . . . . A 89 THR C . 19293 1 792 . 1 1 89 89 THR CA C 13 62.637 0.019 . . . . . A 89 THR CA . 19293 1 793 . 1 1 89 89 THR CB C 13 69.854 0.107 . . . . . A 89 THR CB . 19293 1 794 . 1 1 89 89 THR CG2 C 13 21.652 0 . . . . . A 89 THR CG2 . 19293 1 795 . 1 1 89 89 THR N N 15 111.235 0.029 . . . . . A 89 THR N . 19293 1 796 . 1 1 90 90 HIS H H 1 8.1 0.005 . . . . . A 90 HIS H . 19293 1 797 . 1 1 90 90 HIS HA H 1 4.583 0 . . . . . A 90 HIS HA . 19293 1 798 . 1 1 90 90 HIS HB2 H 1 3.105 0 . . . . . A 90 HIS HB2 . 19293 1 799 . 1 1 90 90 HIS HB3 H 1 2.897 0 . . . . . A 90 HIS HB3 . 19293 1 800 . 1 1 90 90 HIS C C 13 174.189 0 . . . . . A 90 HIS C . 19293 1 801 . 1 1 90 90 HIS CA C 13 56.108 0.005 . . . . . A 90 HIS CA . 19293 1 802 . 1 1 90 90 HIS CB C 13 29.837 0.038 . . . . . A 90 HIS CB . 19293 1 803 . 1 1 90 90 HIS N N 15 120.273 0.047 . . . . . A 90 HIS N . 19293 1 804 . 1 1 91 91 LYS H H 1 8.024 0.011 . . . . . A 91 LYS H . 19293 1 805 . 1 1 91 91 LYS HA H 1 4.224 0.003 . . . . . A 91 LYS HA . 19293 1 806 . 1 1 91 91 LYS HB2 H 1 1.675 0.023 . . . . . A 91 LYS HB2 . 19293 1 807 . 1 1 91 91 LYS HB3 H 1 1.32 0.018 . . . . . A 91 LYS HB3 . 19293 1 808 . 1 1 91 91 LYS HG2 H 1 1.315 0.001 . . . . . A 91 LYS HG2 . 19293 1 809 . 1 1 91 91 LYS HG3 H 1 1.315 0.001 . . . . . A 91 LYS HG3 . 19293 1 810 . 1 1 91 91 LYS HD2 H 1 1.586 0.002 . . . . . A 91 LYS HD2 . 19293 1 811 . 1 1 91 91 LYS HD3 H 1 1.726 0.024 . . . . . A 91 LYS HD3 . 19293 1 812 . 1 1 91 91 LYS HE2 H 1 2.928 0.004 . . . . . A 91 LYS HE2 . 19293 1 813 . 1 1 91 91 LYS HE3 H 1 2.928 0.004 . . . . . A 91 LYS HE3 . 19293 1 814 . 1 1 91 91 LYS C C 13 175.189 0 . . . . . A 91 LYS C . 19293 1 815 . 1 1 91 91 LYS CA C 13 56.221 0.046 . . . . . A 91 LYS CA . 19293 1 816 . 1 1 91 91 LYS CB C 13 33.029 0.051 . . . . . A 91 LYS CB . 19293 1 817 . 1 1 91 91 LYS CG C 13 24.341 0.063 . . . . . A 91 LYS CG . 19293 1 818 . 1 1 91 91 LYS CD C 13 29.135 0 . . . . . A 91 LYS CD . 19293 1 819 . 1 1 91 91 LYS CE C 13 42.203 0 . . . . . A 91 LYS CE . 19293 1 820 . 1 1 91 91 LYS N N 15 122.167 0.051 . . . . . A 91 LYS N . 19293 1 821 . 1 1 92 92 GLU H H 1 7.869 0.005 . . . . . A 92 GLU H . 19293 1 822 . 1 1 92 92 GLU CA C 13 58.069 0.005 . . . . . A 92 GLU CA . 19293 1 823 . 1 1 92 92 GLU CB C 13 31.282 0 . . . . . A 92 GLU CB . 19293 1 824 . 1 1 92 92 GLU N N 15 126.192 0.035 . . . . . A 92 GLU N . 19293 1 stop_ save_