data_5247 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5247 _Entry.Title ; Letter to the Editor: Sequence-specific chemical shift assignment of calcium-loaded murine S100A4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-28 _Entry.Accession_date 2001-12-28 _Entry.Last_release_date 2002-08-22 _Entry.Original_release_date 2002-08-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Cathleen Cox . J. . 5247 2 Kaushik Dutta . . . 5247 3 Ravi Basavappa . . . 5247 4 Steven Pascal . M. . 5247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 5247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 486 5247 '13C chemical shifts' 377 5247 '15N chemical shifts' 99 5247 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 . . 2002-08-22 2001-12-28 original author . 5247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5127 'chemical shifts of murine apo-mts1' 5247 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5247 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: Sequence-specific chemical shift assignment of Calcium-loaded murine Mts1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 2 _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 153 _Citation.Page_last 154 _Citation.Year 2002 _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 Cathleen Cox . J. . 5247 1 2 Kaushik Dutta . . . 5247 1 3 Ravi Basavappa . . . 5247 1 4 Steven Pascal . M. . 5247 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID mts1 5247 1 s100 5247 1 EF-hand 5247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_mts1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_mts1 _Assembly.Entry_ID 5247 _Assembly.ID 1 _Assembly.Name 'murine mts1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 dimer 5247 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 'mts1 subunit 1' 1 $mts1 . . . native . . 1 . . 5247 1 2 'mts1 subunit 2' 1 $mts1 . . . native . . 1 . . 5247 1 3 'calcium ion I' 2 $CA . . . native . . . . . 5247 1 4 'calcium ion II' 2 $CA . . . native . . . . . 5247 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'murine mts1' system 5247 1 'mts1, S100A4' abbreviation 5247 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'metastasis inducer' 5247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mts1 _Entity.Sf_category entity _Entity.Sf_framecode mts1 _Entity.Entry_ID 5247 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mts1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSAMARPLEEALDVIVST FHKYSGKEGDKFKLNKTELK ELLTRELPSFLGKRTDEAAF QKVMSNLDSNRDNEVDFQEY CVFLSCIAMMCNEFFEGCPD KEPRKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 BMRB 5127 . mts1 . . . . . 100.00 106 100.00 100.00 5.53e-71 . . . . 5247 1 2 no DBJ BAA00148 . "pEL98 protein [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 3 no DBJ BAB22543 . "unnamed protein product [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 4 no DBJ BAE35841 . "unnamed protein product [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 5 no EMBL CAA29282 . "unnamed protein product [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 6 no EMBL CAA34316 . "unnamed protein product [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 7 no GB AAA39750 . "mts1, partial [Mus musculus]" . . . . . 50.94 54 100.00 100.00 8.39e-31 . . . . 5247 1 8 no GB AAH51214 . "S100 calcium binding protein A4 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 9 no GB AAH94635 . "S100 calcium binding protein A4 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 10 no GB EDL15116 . "S100 calcium binding protein A4 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 11 no PRF 1402276A . "pEL98 protein" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 12 no PRF 2003278A . "mts1 gene" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 13 no REF NP_035441 . "protein S100-A4 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 14 no REF XP_006501240 . "PREDICTED: protein S100-A4 isoform X1 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 15 no REF XP_006501241 . "PREDICTED: protein S100-A4 isoform X2 [Mus musculus]" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 16 no SP P07091 . "RecName: Full=Protein S100-A4; AltName: Full=Metastasin; AltName: Full=Metastatic cell protein; AltName: Full=PEL98; AltName: F" . . . . . 95.28 101 100.00 100.00 1.00e-66 . . . . 5247 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID mts1 common 5247 1 S100A4 abbreviation 5247 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 -5 GLY . 5247 1 2 -4 PRO . 5247 1 3 -3 GLY . 5247 1 4 -2 SER . 5247 1 5 -1 ALA . 5247 1 6 1 MET . 5247 1 7 2 ALA . 5247 1 8 3 ARG . 5247 1 9 4 PRO . 5247 1 10 5 LEU . 5247 1 11 6 GLU . 5247 1 12 7 GLU . 5247 1 13 8 ALA . 5247 1 14 9 LEU . 5247 1 15 10 ASP . 5247 1 16 11 VAL . 5247 1 17 12 ILE . 5247 1 18 13 VAL . 5247 1 19 14 SER . 5247 1 20 15 THR . 5247 1 21 16 PHE . 5247 1 22 17 HIS . 5247 1 23 18 LYS . 5247 1 24 19 TYR . 5247 1 25 20 SER . 5247 1 26 21 GLY . 5247 1 27 22 LYS . 5247 1 28 23 GLU . 5247 1 29 24 GLY . 5247 1 30 25 ASP . 5247 1 31 26 LYS . 5247 1 32 27 PHE . 5247 1 33 28 LYS . 5247 1 34 29 LEU . 5247 1 35 30 ASN . 5247 1 36 31 LYS . 5247 1 37 32 THR . 5247 1 38 33 GLU . 5247 1 39 34 LEU . 5247 1 40 35 LYS . 5247 1 41 36 GLU . 5247 1 42 37 LEU . 5247 1 43 38 LEU . 5247 1 44 39 THR . 5247 1 45 40 ARG . 5247 1 46 41 GLU . 5247 1 47 42 LEU . 5247 1 48 43 PRO . 5247 1 49 44 SER . 5247 1 50 45 PHE . 5247 1 51 46 LEU . 5247 1 52 47 GLY . 5247 1 53 48 LYS . 5247 1 54 49 ARG . 5247 1 55 50 THR . 5247 1 56 51 ASP . 5247 1 57 52 GLU . 5247 1 58 53 ALA . 5247 1 59 54 ALA . 5247 1 60 55 PHE . 5247 1 61 56 GLN . 5247 1 62 57 LYS . 5247 1 63 58 VAL . 5247 1 64 59 MET . 5247 1 65 60 SER . 5247 1 66 61 ASN . 5247 1 67 62 LEU . 5247 1 68 63 ASP . 5247 1 69 64 SER . 5247 1 70 65 ASN . 5247 1 71 66 ARG . 5247 1 72 67 ASP . 5247 1 73 68 ASN . 5247 1 74 69 GLU . 5247 1 75 70 VAL . 5247 1 76 71 ASP . 5247 1 77 72 PHE . 5247 1 78 73 GLN . 5247 1 79 74 GLU . 5247 1 80 75 TYR . 5247 1 81 76 CYS . 5247 1 82 77 VAL . 5247 1 83 78 PHE . 5247 1 84 79 LEU . 5247 1 85 80 SER . 5247 1 86 81 CYS . 5247 1 87 82 ILE . 5247 1 88 83 ALA . 5247 1 89 84 MET . 5247 1 90 85 MET . 5247 1 91 86 CYS . 5247 1 92 87 ASN . 5247 1 93 88 GLU . 5247 1 94 89 PHE . 5247 1 95 90 PHE . 5247 1 96 91 GLU . 5247 1 97 92 GLY . 5247 1 98 93 CYS . 5247 1 99 94 PRO . 5247 1 100 95 ASP . 5247 1 101 96 LYS . 5247 1 102 97 GLU . 5247 1 103 98 PRO . 5247 1 104 99 ARG . 5247 1 105 100 LYS . 5247 1 106 101 LYS . 5247 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 5247 1 . PRO 2 2 5247 1 . GLY 3 3 5247 1 . SER 4 4 5247 1 . ALA 5 5 5247 1 . MET 6 6 5247 1 . ALA 7 7 5247 1 . ARG 8 8 5247 1 . PRO 9 9 5247 1 . LEU 10 10 5247 1 . GLU 11 11 5247 1 . GLU 12 12 5247 1 . ALA 13 13 5247 1 . LEU 14 14 5247 1 . ASP 15 15 5247 1 . VAL 16 16 5247 1 . ILE 17 17 5247 1 . VAL 18 18 5247 1 . SER 19 19 5247 1 . THR 20 20 5247 1 . PHE 21 21 5247 1 . HIS 22 22 5247 1 . LYS 23 23 5247 1 . TYR 24 24 5247 1 . SER 25 25 5247 1 . GLY 26 26 5247 1 . LYS 27 27 5247 1 . GLU 28 28 5247 1 . GLY 29 29 5247 1 . ASP 30 30 5247 1 . LYS 31 31 5247 1 . PHE 32 32 5247 1 . LYS 33 33 5247 1 . LEU 34 34 5247 1 . ASN 35 35 5247 1 . LYS 36 36 5247 1 . THR 37 37 5247 1 . GLU 38 38 5247 1 . LEU 39 39 5247 1 . LYS 40 40 5247 1 . GLU 41 41 5247 1 . LEU 42 42 5247 1 . LEU 43 43 5247 1 . THR 44 44 5247 1 . ARG 45 45 5247 1 . GLU 46 46 5247 1 . LEU 47 47 5247 1 . PRO 48 48 5247 1 . SER 49 49 5247 1 . PHE 50 50 5247 1 . LEU 51 51 5247 1 . GLY 52 52 5247 1 . LYS 53 53 5247 1 . ARG 54 54 5247 1 . THR 55 55 5247 1 . ASP 56 56 5247 1 . GLU 57 57 5247 1 . ALA 58 58 5247 1 . ALA 59 59 5247 1 . PHE 60 60 5247 1 . GLN 61 61 5247 1 . LYS 62 62 5247 1 . VAL 63 63 5247 1 . MET 64 64 5247 1 . SER 65 65 5247 1 . ASN 66 66 5247 1 . LEU 67 67 5247 1 . ASP 68 68 5247 1 . SER 69 69 5247 1 . ASN 70 70 5247 1 . ARG 71 71 5247 1 . ASP 72 72 5247 1 . ASN 73 73 5247 1 . GLU 74 74 5247 1 . VAL 75 75 5247 1 . ASP 76 76 5247 1 . PHE 77 77 5247 1 . GLN 78 78 5247 1 . GLU 79 79 5247 1 . TYR 80 80 5247 1 . CYS 81 81 5247 1 . VAL 82 82 5247 1 . PHE 83 83 5247 1 . LEU 84 84 5247 1 . SER 85 85 5247 1 . CYS 86 86 5247 1 . ILE 87 87 5247 1 . ALA 88 88 5247 1 . MET 89 89 5247 1 . MET 90 90 5247 1 . CYS 91 91 5247 1 . ASN 92 92 5247 1 . GLU 93 93 5247 1 . PHE 94 94 5247 1 . PHE 95 95 5247 1 . GLU 96 96 5247 1 . GLY 97 97 5247 1 . CYS 98 98 5247 1 . PRO 99 99 5247 1 . ASP 100 100 5247 1 . LYS 101 101 5247 1 . GLU 102 102 5247 1 . PRO 103 103 5247 1 . ARG 104 104 5247 1 . LYS 105 105 5247 1 . LYS 106 106 5247 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5247 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . 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 . CA . 5247 2 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 5247 _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 $mts1 . 10090 . . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus BALB/C . . . . . . . . . . . . . . . . . . . . 5247 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 5247 _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 $mts1 . 'recombinant technology' 'Escherichia coli' 'E. Coli' . . Escherichia coli Bl21(DE3) . . . . . . . . . . . . plasmid . . hMBP3C . . . 'The first five residues (GPGSA) are a cloning artifact.' . . 5247 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5247 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 11:33:06 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID [Ca+2] SMILES ACDLabs 10.04 5247 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5247 CA [Ca++] SMILES CACTVS 3.341 5247 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5247 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5247 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5247 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5247 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5247 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5247 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5247 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5247 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 mts1 '[U-13C; U-15N]' . . 1 $mts1 . . . 2.0 3.0 mM . . . . 5247 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5247 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 n/a 5247 1 temperature 313 0.5 K 5247 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 5247 _Software.ID 1 _Software.Name NMRview _Software.Version . _Software.Details . save_ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5247 _Software.ID 2 _Software.Name nmrPipe _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5247 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5247 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Inova . 600 . . . 5247 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 5247 _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 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 2 CACB(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 3 HNCACB . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 4 HNCO . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 5 HBHA(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 6 C(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 7 H(CO)NH . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 8 HCCH-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5247 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name CACB(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HBHA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name C(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name H(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5247 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HCCH-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5247 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5247 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 5247 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 5247 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5247 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 PRO CA C 13 62.754 0.05 . 1 . . . . -4 . . . 5247 1 2 . 1 1 2 2 PRO HA H 1 4.526 0.02 . 1 . . . . -4 . . . 5247 1 3 . 1 1 2 2 PRO CB C 13 34.580 0.05 . 1 . . . . -4 . . . 5247 1 4 . 1 1 2 2 PRO HB3 H 1 2.161 0.02 . 2 . . . . -4 . . . 5247 1 5 . 1 1 2 2 PRO HB2 H 1 2.372 0.02 . 2 . . . . -4 . . . 5247 1 6 . 1 1 2 2 PRO CG C 13 24.833 0.05 . 1 . . . . -4 . . . 5247 1 7 . 1 1 2 2 PRO HG3 H 1 1.883 0.02 . 2 . . . . -4 . . . 5247 1 8 . 1 1 2 2 PRO HG2 H 1 1.943 0.02 . 2 . . . . -4 . . . 5247 1 9 . 1 1 2 2 PRO CD C 13 50.280 0.05 . 1 . . . . -4 . . . 5247 1 10 . 1 1 2 2 PRO HD3 H 1 3.597 0.02 . 1 . . . . -4 . . . 5247 1 11 . 1 1 2 2 PRO HD2 H 1 3.597 0.02 . 1 . . . . -4 . . . 5247 1 12 . 1 1 2 2 PRO C C 13 176.849 0.05 . 1 . . . . -4 . . . 5247 1 13 . 1 1 3 3 GLY N N 15 111.090 0.03 . 1 . . . . -3 . . . 5247 1 14 . 1 1 3 3 GLY H H 1 8.580 0.02 . 1 . . . . -3 . . . 5247 1 15 . 1 1 3 3 GLY CA C 13 45.397 0.05 . 1 . . . . -3 . . . 5247 1 16 . 1 1 3 3 GLY HA3 H 1 4.016 0.02 . 1 . . . . -3 . . . 5247 1 17 . 1 1 3 3 GLY HA2 H 1 4.016 0.02 . 1 . . . . -3 . . . 5247 1 18 . 1 1 3 3 GLY C C 13 173.920 0.05 . 1 . . . . -3 . . . 5247 1 19 . 1 1 4 4 SER N N 15 116.383 0.03 . 1 . . . . -2 . . . 5247 1 20 . 1 1 4 4 SER H H 1 8.276 0.02 . 1 . . . . -2 . . . 5247 1 21 . 1 1 4 4 SER CA C 13 58.291 0.05 . 1 . . . . -2 . . . 5247 1 22 . 1 1 4 4 SER HA H 1 4.502 0.02 . 1 . . . . -2 . . . 5247 1 23 . 1 1 4 4 SER CB C 13 64.045 0.05 . 1 . . . . -2 . . . 5247 1 24 . 1 1 4 4 SER HB3 H 1 3.868 0.02 . 1 . . . . -2 . . . 5247 1 25 . 1 1 4 4 SER HB2 H 1 3.868 0.02 . 1 . . . . -2 . . . 5247 1 26 . 1 1 4 4 SER C C 13 174.281 0.05 . 1 . . . . -2 . . . 5247 1 27 . 1 1 5 5 ALA N N 15 126.759 0.03 . 1 . . . . -1 . . . 5247 1 28 . 1 1 5 5 ALA H H 1 8.417 0.02 . 1 . . . . -1 . . . 5247 1 29 . 1 1 5 5 ALA CA C 13 52.744 0.05 . 1 . . . . -1 . . . 5247 1 30 . 1 1 5 5 ALA HA H 1 4.350 0.02 . 1 . . . . -1 . . . 5247 1 31 . 1 1 5 5 ALA CB C 13 19.270 0.05 . 1 . . . . -1 . . . 5247 1 32 . 1 1 5 5 ALA HB1 H 1 1.395 0.02 . 1 . . . . -1 . . . 5247 1 33 . 1 1 5 5 ALA HB2 H 1 1.395 0.02 . 1 . . . . -1 . . . 5247 1 34 . 1 1 5 5 ALA HB3 H 1 1.395 0.02 . 1 . . . . -1 . . . 5247 1 35 . 1 1 5 5 ALA C C 13 177.544 0.05 . 1 . . . . -1 . . . 5247 1 36 . 1 1 6 6 MET N N 15 119.712 0.03 . 1 . . . . 1 . . . 5247 1 37 . 1 1 6 6 MET H H 1 8.201 0.02 . 1 . . . . 1 . . . 5247 1 38 . 1 1 6 6 MET CA C 13 55.032 0.05 . 1 . . . . 1 . . . 5247 1 39 . 1 1 6 6 MET HA H 1 4.484 0.02 . 1 . . . . 1 . . . 5247 1 40 . 1 1 6 6 MET CB C 13 27.092 0.05 . 1 . . . . 1 . . . 5247 1 41 . 1 1 6 6 MET HB3 H 1 2.134 0.02 . 2 . . . . 1 . . . 5247 1 42 . 1 1 6 6 MET HB2 H 1 2.260 0.02 . 2 . . . . 1 . . . 5247 1 43 . 1 1 6 6 MET HG3 H 1 2.950 0.02 . 1 . . . . 1 . . . 5247 1 44 . 1 1 6 6 MET HG2 H 1 2.950 0.02 . 1 . . . . 1 . . . 5247 1 45 . 1 1 6 6 MET C C 13 174.845 0.05 . 1 . . . . 1 . . . 5247 1 46 . 1 1 7 7 ALA N N 15 126.547 0.03 . 1 . . . . 2 . . . 5247 1 47 . 1 1 7 7 ALA H H 1 8.244 0.02 . 1 . . . . 2 . . . 5247 1 48 . 1 1 7 7 ALA CA C 13 52.505 0.05 . 1 . . . . 2 . . . 5247 1 49 . 1 1 7 7 ALA HA H 1 4.385 0.02 . 1 . . . . 2 . . . 5247 1 50 . 1 1 7 7 ALA CB C 13 19.843 0.05 . 1 . . . . 2 . . . 5247 1 51 . 1 1 7 7 ALA HB1 H 1 1.417 0.02 . 1 . . . . 2 . . . 5247 1 52 . 1 1 7 7 ALA HB2 H 1 1.417 0.02 . 1 . . . . 2 . . . 5247 1 53 . 1 1 7 7 ALA HB3 H 1 1.417 0.02 . 1 . . . . 2 . . . 5247 1 54 . 1 1 7 7 ALA C C 13 177.581 0.05 . 1 . . . . 2 . . . 5247 1 55 . 1 1 8 8 ARG N N 15 122.266 0.03 . 1 . . . . 3 . . . 5247 1 56 . 1 1 8 8 ARG H H 1 8.868 0.02 . 1 . . . . 3 . . . 5247 1 57 . 1 1 8 8 ARG CA C 13 53.132 0.05 . 1 . . . . 3 . . . 5247 1 58 . 1 1 8 8 ARG CB C 13 28.921 0.05 . 1 . . . . 3 . . . 5247 1 59 . 1 1 9 9 PRO CA C 13 66.458 0.05 . 1 . . . . 4 . . . 5247 1 60 . 1 1 9 9 PRO HA H 1 4.393 0.02 . 1 . . . . 4 . . . 5247 1 61 . 1 1 9 9 PRO CB C 13 32.464 0.05 . 1 . . . . 4 . . . 5247 1 62 . 1 1 9 9 PRO HB2 H 1 2.475 0.02 . 2 . . . . 4 . . . 5247 1 63 . 1 1 9 9 PRO HG2 H 1 2.090 0.02 . 2 . . . . 4 . . . 5247 1 64 . 1 1 9 9 PRO CD C 13 50.934 0.05 . 1 . . . . 4 . . . 5247 1 65 . 1 1 9 9 PRO C C 13 179.291 0.05 . 1 . . . . 4 . . . 5247 1 66 . 1 1 10 10 LEU N N 15 120.458 0.03 . 1 . . . . 5 . . . 5247 1 67 . 1 1 10 10 LEU H H 1 10.014 0.02 . 1 . . . . 5 . . . 5247 1 68 . 1 1 10 10 LEU CA C 13 57.833 0.05 . 1 . . . . 5 . . . 5247 1 69 . 1 1 10 10 LEU HA H 1 4.168 0.02 . 1 . . . . 5 . . . 5247 1 70 . 1 1 10 10 LEU CB C 13 42.596 0.05 . 1 . . . . 5 . . . 5247 1 71 . 1 1 10 10 LEU HB3 H 1 1.642 0.02 . 2 . . . . 5 . . . 5247 1 72 . 1 1 10 10 LEU HB2 H 1 1.970 0.02 . 2 . . . . 5 . . . 5247 1 73 . 1 1 10 10 LEU CG C 13 27.373 0.05 . 1 . . . . 5 . . . 5247 1 74 . 1 1 10 10 LEU HG H 1 1.763 0.02 . 1 . . . . 5 . . . 5247 1 75 . 1 1 10 10 LEU CD1 C 13 25.426 0.05 . 2 . . . . 5 . . . 5247 1 76 . 1 1 10 10 LEU HD11 H 1 1.058 0.02 . 2 . . . . 5 . . . 5247 1 77 . 1 1 10 10 LEU HD12 H 1 1.058 0.02 . 2 . . . . 5 . . . 5247 1 78 . 1 1 10 10 LEU HD13 H 1 1.058 0.02 . 2 . . . . 5 . . . 5247 1 79 . 1 1 10 10 LEU C C 13 178.650 0.05 . 1 . . . . 5 . . . 5247 1 80 . 1 1 11 11 GLU N N 15 117.344 0.03 . 1 . . . . 6 . . . 5247 1 81 . 1 1 11 11 GLU H H 1 6.993 0.02 . 1 . . . . 6 . . . 5247 1 82 . 1 1 11 11 GLU CA C 13 60.039 0.05 . 1 . . . . 6 . . . 5247 1 83 . 1 1 11 11 GLU HA H 1 3.927 0.02 . 1 . . . . 6 . . . 5247 1 84 . 1 1 11 11 GLU CB C 13 29.614 0.05 . 1 . . . . 6 . . . 5247 1 85 . 1 1 11 11 GLU HB2 H 1 1.393 0.02 . 2 . . . . 6 . . . 5247 1 86 . 1 1 11 11 GLU CG C 13 38.112 0.05 . 1 . . . . 6 . . . 5247 1 87 . 1 1 11 11 GLU HG2 H 1 2.235 0.02 . 2 . . . . 6 . . . 5247 1 88 . 1 1 11 11 GLU C C 13 179.600 0.05 . 1 . . . . 6 . . . 5247 1 89 . 1 1 12 12 GLU N N 15 120.103 0.03 . 1 . . . . 7 . . . 5247 1 90 . 1 1 12 12 GLU H H 1 8.306 0.02 . 1 . . . . 7 . . . 5247 1 91 . 1 1 12 12 GLU CA C 13 59.157 0.05 . 1 . . . . 7 . . . 5247 1 92 . 1 1 12 12 GLU HA H 1 4.154 0.02 . 1 . . . . 7 . . . 5247 1 93 . 1 1 12 12 GLU CB C 13 29.184 0.05 . 1 . . . . 7 . . . 5247 1 94 . 1 1 12 12 GLU HB2 H 1 2.157 0.02 . 2 . . . . 7 . . . 5247 1 95 . 1 1 12 12 GLU CG C 13 35.766 0.05 . 1 . . . . 7 . . . 5247 1 96 . 1 1 12 12 GLU HG3 H 1 2.336 0.02 . 2 . . . . 7 . . . 5247 1 97 . 1 1 12 12 GLU HG2 H 1 2.445 0.02 . 2 . . . . 7 . . . 5247 1 98 . 1 1 12 12 GLU C C 13 178.595 0.05 . 1 . . . . 7 . . . 5247 1 99 . 1 1 13 13 ALA N N 15 122.790 0.03 . 1 . . . . 8 . . . 5247 1 100 . 1 1 13 13 ALA H H 1 8.429 0.02 . 1 . . . . 8 . . . 5247 1 101 . 1 1 13 13 ALA CA C 13 55.422 0.05 . 1 . . . . 8 . . . 5247 1 102 . 1 1 13 13 ALA HA H 1 4.120 0.02 . 1 . . . . 8 . . . 5247 1 103 . 1 1 13 13 ALA CB C 13 18.100 0.05 . 1 . . . . 8 . . . 5247 1 104 . 1 1 13 13 ALA HB1 H 1 1.616 0.02 . 1 . . . . 8 . . . 5247 1 105 . 1 1 13 13 ALA HB2 H 1 1.616 0.02 . 1 . . . . 8 . . . 5247 1 106 . 1 1 13 13 ALA HB3 H 1 1.616 0.02 . 1 . . . . 8 . . . 5247 1 107 . 1 1 13 13 ALA C C 13 179.599 0.05 . 1 . . . . 8 . . . 5247 1 108 . 1 1 14 14 LEU N N 15 118.059 0.03 . 1 . . . . 9 . . . 5247 1 109 . 1 1 14 14 LEU H H 1 7.699 0.02 . 1 . . . . 9 . . . 5247 1 110 . 1 1 14 14 LEU CA C 13 58.284 0.05 . 1 . . . . 9 . . . 5247 1 111 . 1 1 14 14 LEU HA H 1 3.984 0.02 . 1 . . . . 9 . . . 5247 1 112 . 1 1 14 14 LEU CB C 13 41.664 0.05 . 1 . . . . 9 . . . 5247 1 113 . 1 1 14 14 LEU HB2 H 1 2.069 0.02 . 2 . . . . 9 . . . 5247 1 114 . 1 1 14 14 LEU CD1 C 13 26.111 0.05 . 2 . . . . 9 . . . 5247 1 115 . 1 1 14 14 LEU HD11 H 1 0.730 0.02 . 2 . . . . 9 . . . 5247 1 116 . 1 1 14 14 LEU HD12 H 1 0.730 0.02 . 2 . . . . 9 . . . 5247 1 117 . 1 1 14 14 LEU HD13 H 1 0.730 0.02 . 2 . . . . 9 . . . 5247 1 118 . 1 1 14 14 LEU C C 13 178.505 0.05 . 1 . . . . 9 . . . 5247 1 119 . 1 1 15 15 ASP N N 15 119.675 0.03 . 1 . . . . 10 . . . 5247 1 120 . 1 1 15 15 ASP H H 1 7.798 0.02 . 1 . . . . 10 . . . 5247 1 121 . 1 1 15 15 ASP CA C 13 57.751 0.05 . 1 . . . . 10 . . . 5247 1 122 . 1 1 15 15 ASP HA H 1 4.497 0.02 . 1 . . . . 10 . . . 5247 1 123 . 1 1 15 15 ASP CB C 13 40.388 0.05 . 1 . . . . 10 . . . 5247 1 124 . 1 1 15 15 ASP HB3 H 1 2.952 0.02 . 2 . . . . 10 . . . 5247 1 125 . 1 1 15 15 ASP HB2 H 1 2.953 0.02 . 2 . . . . 10 . . . 5247 1 126 . 1 1 15 15 ASP C C 13 179.573 0.05 . 1 . . . . 10 . . . 5247 1 127 . 1 1 16 16 VAL N N 15 122.691 0.03 . 1 . . . . 11 . . . 5247 1 128 . 1 1 16 16 VAL H H 1 8.483 0.02 . 1 . . . . 11 . . . 5247 1 129 . 1 1 16 16 VAL CA C 13 66.694 0.05 . 1 . . . . 11 . . . 5247 1 130 . 1 1 16 16 VAL HA H 1 4.442 0.02 . 1 . . . . 11 . . . 5247 1 131 . 1 1 16 16 VAL CB C 13 31.908 0.05 . 1 . . . . 11 . . . 5247 1 132 . 1 1 16 16 VAL HB H 1 2.366 0.02 . 1 . . . . 11 . . . 5247 1 133 . 1 1 16 16 VAL CG2 C 13 21.437 0.05 . 2 . . . . 11 . . . 5247 1 134 . 1 1 16 16 VAL HG21 H 1 0.879 0.02 . 2 . . . . 11 . . . 5247 1 135 . 1 1 16 16 VAL HG22 H 1 0.879 0.02 . 2 . . . . 11 . . . 5247 1 136 . 1 1 16 16 VAL HG23 H 1 0.879 0.02 . 2 . . . . 11 . . . 5247 1 137 . 1 1 16 16 VAL CG1 C 13 23.506 0.05 . 2 . . . . 11 . . . 5247 1 138 . 1 1 16 16 VAL HG11 H 1 1.193 0.02 . 2 . . . . 11 . . . 5247 1 139 . 1 1 16 16 VAL HG12 H 1 1.193 0.02 . 2 . . . . 11 . . . 5247 1 140 . 1 1 16 16 VAL HG13 H 1 1.193 0.02 . 2 . . . . 11 . . . 5247 1 141 . 1 1 16 16 VAL C C 13 180.279 0.05 . 1 . . . . 11 . . . 5247 1 142 . 1 1 17 17 ILE N N 15 126.561 0.03 . 1 . . . . 12 . . . 5247 1 143 . 1 1 17 17 ILE H H 1 8.456 0.02 . 1 . . . . 12 . . . 5247 1 144 . 1 1 17 17 ILE CA C 13 66.541 0.05 . 1 . . . . 12 . . . 5247 1 145 . 1 1 17 17 ILE CB C 13 38.314 0.05 . 1 . . . . 12 . . . 5247 1 146 . 1 1 18 18 VAL CA C 13 67.276 0.05 . 1 . . . . 13 . . . 5247 1 147 . 1 1 18 18 VAL HA H 1 3.944 0.02 . 1 . . . . 13 . . . 5247 1 148 . 1 1 18 18 VAL CB C 13 32.645 0.05 . 1 . . . . 13 . . . 5247 1 149 . 1 1 18 18 VAL HB H 1 2.271 0.02 . 1 . . . . 13 . . . 5247 1 150 . 1 1 18 18 VAL CG2 C 13 21.937 0.05 . 2 . . . . 13 . . . 5247 1 151 . 1 1 18 18 VAL HG21 H 1 0.758 0.02 . 2 . . . . 13 . . . 5247 1 152 . 1 1 18 18 VAL HG22 H 1 0.758 0.02 . 2 . . . . 13 . . . 5247 1 153 . 1 1 18 18 VAL HG23 H 1 0.758 0.02 . 2 . . . . 13 . . . 5247 1 154 . 1 1 18 18 VAL CG1 C 13 23.293 0.05 . 2 . . . . 13 . . . 5247 1 155 . 1 1 18 18 VAL HG11 H 1 1.209 0.02 . 2 . . . . 13 . . . 5247 1 156 . 1 1 18 18 VAL HG12 H 1 1.209 0.02 . 2 . . . . 13 . . . 5247 1 157 . 1 1 18 18 VAL HG13 H 1 1.209 0.02 . 2 . . . . 13 . . . 5247 1 158 . 1 1 18 18 VAL C C 13 178.255 0.05 . 1 . . . . 13 . . . 5247 1 159 . 1 1 19 19 SER N N 15 116.498 0.03 . 1 . . . . 14 . . . 5247 1 160 . 1 1 19 19 SER H H 1 9.075 0.02 . 1 . . . . 14 . . . 5247 1 161 . 1 1 19 19 SER CA C 13 62.657 0.05 . 1 . . . . 14 . . . 5247 1 162 . 1 1 19 19 SER HA H 1 4.065 0.02 . 1 . . . . 14 . . . 5247 1 163 . 1 1 19 19 SER HB2 H 1 3.966 0.02 . 2 . . . . 14 . . . 5247 1 164 . 1 1 19 19 SER C C 13 178.583 0.05 . 1 . . . . 14 . . . 5247 1 165 . 1 1 20 20 THR N N 15 119.505 0.03 . 1 . . . . 15 . . . 5247 1 166 . 1 1 20 20 THR H H 1 8.750 0.02 . 1 . . . . 15 . . . 5247 1 167 . 1 1 20 20 THR CA C 13 68.225 0.05 . 1 . . . . 15 . . . 5247 1 168 . 1 1 20 20 THR HA H 1 4.332 0.02 . 1 . . . . 15 . . . 5247 1 169 . 1 1 20 20 THR HB H 1 3.947 0.02 . 1 . . . . 15 . . . 5247 1 170 . 1 1 20 20 THR CG2 C 13 22.116 0.05 . 1 . . . . 15 . . . 5247 1 171 . 1 1 20 20 THR HG21 H 1 1.446 0.02 . 1 . . . . 15 . . . 5247 1 172 . 1 1 20 20 THR HG22 H 1 1.446 0.02 . 1 . . . . 15 . . . 5247 1 173 . 1 1 20 20 THR HG23 H 1 1.446 0.02 . 1 . . . . 15 . . . 5247 1 174 . 1 1 20 20 THR C C 13 175.019 0.05 . 1 . . . . 15 . . . 5247 1 175 . 1 1 21 21 PHE N N 15 120.137 0.03 . 1 . . . . 16 . . . 5247 1 176 . 1 1 21 21 PHE H H 1 7.034 0.02 . 1 . . . . 16 . . . 5247 1 177 . 1 1 21 21 PHE CA C 13 62.807 0.05 . 1 . . . . 16 . . . 5247 1 178 . 1 1 21 21 PHE HA H 1 3.526 0.02 . 1 . . . . 16 . . . 5247 1 179 . 1 1 21 21 PHE CB C 13 39.167 0.05 . 1 . . . . 16 . . . 5247 1 180 . 1 1 21 21 PHE HB3 H 1 2.731 0.02 . 2 . . . . 16 . . . 5247 1 181 . 1 1 21 21 PHE HB2 H 1 3.075 0.02 . 2 . . . . 16 . . . 5247 1 182 . 1 1 21 21 PHE C C 13 176.840 0.05 . 1 . . . . 16 . . . 5247 1 183 . 1 1 22 22 HIS N N 15 114.711 0.03 . 1 . . . . 17 . . . 5247 1 184 . 1 1 22 22 HIS H H 1 7.082 0.02 . 1 . . . . 17 . . . 5247 1 185 . 1 1 22 22 HIS CA C 13 57.537 0.05 . 1 . . . . 17 . . . 5247 1 186 . 1 1 22 22 HIS HA H 1 4.812 0.02 . 1 . . . . 17 . . . 5247 1 187 . 1 1 22 22 HIS CB C 13 29.282 0.05 . 1 . . . . 17 . . . 5247 1 188 . 1 1 22 22 HIS C C 13 178.150 0.05 . 1 . . . . 17 . . . 5247 1 189 . 1 1 23 23 LYS N N 15 123.112 0.03 . 1 . . . . 18 . . . 5247 1 190 . 1 1 23 23 LYS H H 1 8.014 0.02 . 1 . . . . 18 . . . 5247 1 191 . 1 1 24 24 TYR CA C 13 65.713 0.05 . 1 . . . . 19 . . . 5247 1 192 . 1 1 24 24 TYR HA H 1 4.329 0.02 . 1 . . . . 19 . . . 5247 1 193 . 1 1 24 24 TYR CB C 13 31.204 0.05 . 1 . . . . 19 . . . 5247 1 194 . 1 1 24 24 TYR C C 13 179.921 0.05 . 1 . . . . 19 . . . 5247 1 195 . 1 1 25 25 SER N N 15 116.754 0.03 . 1 . . . . 20 . . . 5247 1 196 . 1 1 25 25 SER H H 1 9.347 0.02 . 1 . . . . 20 . . . 5247 1 197 . 1 1 25 25 SER CA C 13 61.101 0.05 . 1 . . . . 20 . . . 5247 1 198 . 1 1 25 25 SER CB C 13 61.679 0.05 . 1 . . . . 20 . . . 5247 1 199 . 1 1 25 25 SER HB2 H 1 3.517 0.02 . 2 . . . . 20 . . . 5247 1 200 . 1 1 25 25 SER C C 13 177.112 0.05 . 1 . . . . 20 . . . 5247 1 201 . 1 1 26 26 GLY N N 15 110.617 0.03 . 1 . . . . 21 . . . 5247 1 202 . 1 1 26 26 GLY H H 1 7.621 0.02 . 1 . . . . 21 . . . 5247 1 203 . 1 1 26 26 GLY CA C 13 45.559 0.05 . 1 . . . . 21 . . . 5247 1 204 . 1 1 26 26 GLY HA3 H 1 3.840 0.02 . 2 . . . . 21 . . . 5247 1 205 . 1 1 26 26 GLY HA2 H 1 4.072 0.02 . 2 . . . . 21 . . . 5247 1 206 . 1 1 26 26 GLY C C 13 173.591 0.05 . 1 . . . . 21 . . . 5247 1 207 . 1 1 27 27 LYS N N 15 122.383 0.03 . 1 . . . . 22 . . . 5247 1 208 . 1 1 27 27 LYS H H 1 7.121 0.02 . 1 . . . . 22 . . . 5247 1 209 . 1 1 27 27 LYS CA C 13 60.203 0.05 . 1 . . . . 22 . . . 5247 1 210 . 1 1 27 27 LYS HA H 1 3.931 0.02 . 1 . . . . 22 . . . 5247 1 211 . 1 1 27 27 LYS CB C 13 33.010 0.05 . 1 . . . . 22 . . . 5247 1 212 . 1 1 27 27 LYS HB3 H 1 1.943 0.02 . 2 . . . . 22 . . . 5247 1 213 . 1 1 27 27 LYS HB2 H 1 2.123 0.02 . 2 . . . . 22 . . . 5247 1 214 . 1 1 27 27 LYS CG C 13 25.920 0.05 . 1 . . . . 22 . . . 5247 1 215 . 1 1 27 27 LYS HG2 H 1 1.390 0.02 . 2 . . . . 22 . . . 5247 1 216 . 1 1 27 27 LYS CD C 13 29.343 0.05 . 1 . . . . 22 . . . 5247 1 217 . 1 1 27 27 LYS HD2 H 1 1.704 0.02 . 2 . . . . 22 . . . 5247 1 218 . 1 1 27 27 LYS CE C 13 42.055 0.05 . 1 . . . . 22 . . . 5247 1 219 . 1 1 27 27 LYS HE2 H 1 2.929 0.02 . 2 . . . . 22 . . . 5247 1 220 . 1 1 27 27 LYS C C 13 177.543 0.05 . 1 . . . . 22 . . . 5247 1 221 . 1 1 28 28 GLU N N 15 116.754 0.03 . 1 . . . . 23 . . . 5247 1 222 . 1 1 28 28 GLU H H 1 9.539 0.02 . 1 . . . . 23 . . . 5247 1 223 . 1 1 28 28 GLU CA C 13 54.599 0.05 . 1 . . . . 23 . . . 5247 1 224 . 1 1 28 28 GLU HA H 1 4.594 0.02 . 1 . . . . 23 . . . 5247 1 225 . 1 1 28 28 GLU CB C 13 34.317 0.05 . 1 . . . . 23 . . . 5247 1 226 . 1 1 28 28 GLU HB3 H 1 1.787 0.02 . 2 . . . . 23 . . . 5247 1 227 . 1 1 28 28 GLU HB2 H 1 1.925 0.02 . 2 . . . . 23 . . . 5247 1 228 . 1 1 28 28 GLU CG C 13 35.766 0.05 . 1 . . . . 23 . . . 5247 1 229 . 1 1 28 28 GLU HG3 H 1 2.068 0.02 . 2 . . . . 23 . . . 5247 1 230 . 1 1 28 28 GLU HG2 H 1 2.174 0.02 . 2 . . . . 23 . . . 5247 1 231 . 1 1 28 28 GLU C C 13 176.988 0.05 . 1 . . . . 23 . . . 5247 1 232 . 1 1 29 29 GLY N N 15 114.266 0.03 . 1 . . . . 24 . . . 5247 1 233 . 1 1 29 29 GLY H H 1 8.931 0.02 . 1 . . . . 24 . . . 5247 1 234 . 1 1 29 29 GLY CA C 13 46.373 0.05 . 1 . . . . 24 . . . 5247 1 235 . 1 1 29 29 GLY HA3 H 1 4.096 0.02 . 2 . . . . 24 . . . 5247 1 236 . 1 1 29 29 GLY C C 13 173.700 0.05 . 1 . . . . 24 . . . 5247 1 237 . 1 1 30 30 ASP N N 15 126.528 0.03 . 1 . . . . 25 . . . 5247 1 238 . 1 1 30 30 ASP H H 1 8.401 0.02 . 1 . . . . 25 . . . 5247 1 239 . 1 1 30 30 ASP CA C 13 55.059 0.05 . 1 . . . . 25 . . . 5247 1 240 . 1 1 30 30 ASP HA H 1 4.419 0.02 . 1 . . . . 25 . . . 5247 1 241 . 1 1 30 30 ASP CB C 13 41.739 0.05 . 1 . . . . 25 . . . 5247 1 242 . 1 1 30 30 ASP HB3 H 1 2.633 0.02 . 2 . . . . 25 . . . 5247 1 243 . 1 1 30 30 ASP HB2 H 1 2.812 0.02 . 2 . . . . 25 . . . 5247 1 244 . 1 1 30 30 ASP C C 13 179.444 0.05 . 1 . . . . 25 . . . 5247 1 245 . 1 1 31 31 LYS N N 15 132.679 0.03 . 1 . . . . 26 . . . 5247 1 246 . 1 1 31 31 LYS H H 1 9.290 0.02 . 1 . . . . 26 . . . 5247 1 247 . 1 1 31 31 LYS CA C 13 58.021 0.05 . 1 . . . . 26 . . . 5247 1 248 . 1 1 31 31 LYS HA H 1 4.321 0.02 . 1 . . . . 26 . . . 5247 1 249 . 1 1 31 31 LYS CB C 13 31.464 0.05 . 1 . . . . 26 . . . 5247 1 250 . 1 1 31 31 LYS HB3 H 1 1.375 0.02 . 2 . . . . 26 . . . 5247 1 251 . 1 1 31 31 LYS HB2 H 1 1.545 0.02 . 2 . . . . 26 . . . 5247 1 252 . 1 1 31 31 LYS CG C 13 24.869 0.05 . 1 . . . . 26 . . . 5247 1 253 . 1 1 31 31 LYS HG2 H 1 1.223 0.02 . 2 . . . . 26 . . . 5247 1 254 . 1 1 31 31 LYS CD C 13 29.178 0.05 . 1 . . . . 26 . . . 5247 1 255 . 1 1 31 31 LYS CE C 13 42.204 0.05 . 1 . . . . 26 . . . 5247 1 256 . 1 1 31 31 LYS HE2 H 1 2.918 0.02 . 2 . . . . 26 . . . 5247 1 257 . 1 1 31 31 LYS C C 13 177.032 0.05 . 1 . . . . 26 . . . 5247 1 258 . 1 1 32 32 PHE N N 15 120.581 0.03 . 1 . . . . 27 . . . 5247 1 259 . 1 1 32 32 PHE H H 1 9.452 0.02 . 1 . . . . 27 . . . 5247 1 260 . 1 1 32 32 PHE CA C 13 55.988 0.05 . 1 . . . . 27 . . . 5247 1 261 . 1 1 32 32 PHE HA H 1 4.758 0.02 . 1 . . . . 27 . . . 5247 1 262 . 1 1 32 32 PHE CB C 13 39.154 0.05 . 1 . . . . 27 . . . 5247 1 263 . 1 1 32 32 PHE HB3 H 1 3.109 0.02 . 2 . . . . 27 . . . 5247 1 264 . 1 1 32 32 PHE HB2 H 1 3.702 0.02 . 2 . . . . 27 . . . 5247 1 265 . 1 1 32 32 PHE C C 13 173.645 0.05 . 1 . . . . 27 . . . 5247 1 266 . 1 1 33 33 LYS N N 15 115.818 0.03 . 1 . . . . 28 . . . 5247 1 267 . 1 1 33 33 LYS H H 1 7.102 0.02 . 1 . . . . 28 . . . 5247 1 268 . 1 1 33 33 LYS CA C 13 55.144 0.05 . 1 . . . . 28 . . . 5247 1 269 . 1 1 33 33 LYS HA H 1 5.081 0.02 . 1 . . . . 28 . . . 5247 1 270 . 1 1 33 33 LYS CB C 13 38.998 0.05 . 1 . . . . 28 . . . 5247 1 271 . 1 1 33 33 LYS HB2 H 1 1.666 0.02 . 2 . . . . 28 . . . 5247 1 272 . 1 1 33 33 LYS CG C 13 26.123 0.05 . 1 . . . . 28 . . . 5247 1 273 . 1 1 33 33 LYS HG2 H 1 1.479 0.02 . 2 . . . . 28 . . . 5247 1 274 . 1 1 33 33 LYS CD C 13 30.361 0.05 . 1 . . . . 28 . . . 5247 1 275 . 1 1 33 33 LYS CE C 13 42.155 0.05 . 1 . . . . 28 . . . 5247 1 276 . 1 1 33 33 LYS C C 13 174.646 0.05 . 1 . . . . 28 . . . 5247 1 277 . 1 1 34 34 LEU N N 15 126.441 0.03 . 1 . . . . 29 . . . 5247 1 278 . 1 1 34 34 LEU H H 1 9.479 0.02 . 1 . . . . 29 . . . 5247 1 279 . 1 1 34 34 LEU CA C 13 52.723 0.05 . 1 . . . . 29 . . . 5247 1 280 . 1 1 34 34 LEU HA H 1 5.187 0.02 . 1 . . . . 29 . . . 5247 1 281 . 1 1 34 34 LEU CB C 13 43.635 0.05 . 1 . . . . 29 . . . 5247 1 282 . 1 1 34 34 LEU CD1 C 13 27.718 0.05 . 2 . . . . 29 . . . 5247 1 283 . 1 1 34 34 LEU CD2 C 13 24.840 0.05 . 2 . . . . 29 . . . 5247 1 284 . 1 1 34 34 LEU C C 13 176.020 0.05 . 1 . . . . 29 . . . 5247 1 285 . 1 1 35 35 ASN N N 15 124.532 0.03 . 1 . . . . 30 . . . 5247 1 286 . 1 1 35 35 ASN H H 1 9.632 0.02 . 1 . . . . 30 . . . 5247 1 287 . 1 1 35 35 ASN CA C 13 50.997 0.05 . 1 . . . . 30 . . . 5247 1 288 . 1 1 35 35 ASN HA H 1 4.733 0.02 . 1 . . . . 30 . . . 5247 1 289 . 1 1 35 35 ASN CB C 13 37.512 0.05 . 1 . . . . 30 . . . 5247 1 290 . 1 1 35 35 ASN HB3 H 1 3.056 0.02 . 2 . . . . 30 . . . 5247 1 291 . 1 1 35 35 ASN HB2 H 1 3.432 0.02 . 2 . . . . 30 . . . 5247 1 292 . 1 1 35 35 ASN C C 13 175.321 0.05 . 1 . . . . 30 . . . 5247 1 293 . 1 1 36 36 LYS N N 15 116.746 0.03 . 1 . . . . 31 . . . 5247 1 294 . 1 1 36 36 LYS H H 1 8.357 0.02 . 1 . . . . 31 . . . 5247 1 295 . 1 1 36 36 LYS CA C 13 61.145 0.05 . 1 . . . . 31 . . . 5247 1 296 . 1 1 36 36 LYS HA H 1 3.994 0.02 . 1 . . . . 31 . . . 5247 1 297 . 1 1 36 36 LYS CB C 13 32.286 0.05 . 1 . . . . 31 . . . 5247 1 298 . 1 1 36 36 LYS HB3 H 1 1.878 0.02 . 1 . . . . 31 . . . 5247 1 299 . 1 1 36 36 LYS HB2 H 1 1.878 0.02 . 1 . . . . 31 . . . 5247 1 300 . 1 1 36 36 LYS CG C 13 25.041 0.05 . 1 . . . . 31 . . . 5247 1 301 . 1 1 36 36 LYS HG3 H 1 1.482 0.02 . 2 . . . . 31 . . . 5247 1 302 . 1 1 36 36 LYS HG2 H 1 1.540 0.02 . 2 . . . . 31 . . . 5247 1 303 . 1 1 36 36 LYS CD C 13 29.505 0.05 . 1 . . . . 31 . . . 5247 1 304 . 1 1 36 36 LYS HD2 H 1 1.725 0.02 . 2 . . . . 31 . . . 5247 1 305 . 1 1 36 36 LYS CE C 13 42.024 0.05 . 1 . . . . 31 . . . 5247 1 306 . 1 1 36 36 LYS HE2 H 1 2.964 0.02 . 2 . . . . 31 . . . 5247 1 307 . 1 1 36 36 LYS C C 13 178.089 0.05 . 1 . . . . 31 . . . 5247 1 308 . 1 1 37 37 THR N N 15 117.277 0.03 . 1 . . . . 32 . . . 5247 1 309 . 1 1 37 37 THR H H 1 7.491 0.02 . 1 . . . . 32 . . . 5247 1 310 . 1 1 37 37 THR CA C 13 66.439 0.05 . 1 . . . . 32 . . . 5247 1 311 . 1 1 37 37 THR HA H 1 4.212 0.02 . 1 . . . . 32 . . . 5247 1 312 . 1 1 37 37 THR CB C 13 68.694 0.05 . 1 . . . . 32 . . . 5247 1 313 . 1 1 37 37 THR HB H 1 3.764 0.02 . 1 . . . . 32 . . . 5247 1 314 . 1 1 37 37 THR CG2 C 13 22.423 0.05 . 1 . . . . 32 . . . 5247 1 315 . 1 1 37 37 THR HG21 H 1 1.195 0.02 . 1 . . . . 32 . . . 5247 1 316 . 1 1 37 37 THR HG22 H 1 1.195 0.02 . 1 . . . . 32 . . . 5247 1 317 . 1 1 37 37 THR HG23 H 1 1.195 0.02 . 1 . . . . 32 . . . 5247 1 318 . 1 1 37 37 THR C C 13 176.805 0.05 . 1 . . . . 32 . . . 5247 1 319 . 1 1 38 38 GLU N N 15 123.760 0.03 . 1 . . . . 33 . . . 5247 1 320 . 1 1 38 38 GLU H H 1 8.571 0.02 . 1 . . . . 33 . . . 5247 1 321 . 1 1 38 38 GLU CA C 13 59.188 0.05 . 1 . . . . 33 . . . 5247 1 322 . 1 1 38 38 GLU HA H 1 3.927 0.02 . 1 . . . . 33 . . . 5247 1 323 . 1 1 38 38 GLU CB C 13 31.142 0.05 . 1 . . . . 33 . . . 5247 1 324 . 1 1 38 38 GLU HB3 H 1 1.827 0.02 . 2 . . . . 33 . . . 5247 1 325 . 1 1 38 38 GLU HB2 H 1 2.153 0.02 . 2 . . . . 33 . . . 5247 1 326 . 1 1 38 38 GLU CG C 13 36.000 0.05 . 1 . . . . 33 . . . 5247 1 327 . 1 1 38 38 GLU C C 13 178.638 0.05 . 1 . . . . 33 . . . 5247 1 328 . 1 1 39 39 LEU N N 15 118.685 0.03 . 1 . . . . 34 . . . 5247 1 329 . 1 1 39 39 LEU H H 1 8.943 0.02 . 1 . . . . 34 . . . 5247 1 330 . 1 1 39 39 LEU CA C 13 57.844 0.05 . 1 . . . . 34 . . . 5247 1 331 . 1 1 39 39 LEU HA H 1 3.903 0.02 . 1 . . . . 34 . . . 5247 1 332 . 1 1 39 39 LEU CB C 13 41.898 0.05 . 1 . . . . 34 . . . 5247 1 333 . 1 1 39 39 LEU HB2 H 1 1.967 0.02 . 2 . . . . 34 . . . 5247 1 334 . 1 1 39 39 LEU CD1 C 13 26.623 0.05 . 2 . . . . 34 . . . 5247 1 335 . 1 1 39 39 LEU HD11 H 1 0.833 0.02 . 2 . . . . 34 . . . 5247 1 336 . 1 1 39 39 LEU HD12 H 1 0.833 0.02 . 2 . . . . 34 . . . 5247 1 337 . 1 1 39 39 LEU HD13 H 1 0.833 0.02 . 2 . . . . 34 . . . 5247 1 338 . 1 1 39 39 LEU CD2 C 13 22.711 0.05 . 2 . . . . 34 . . . 5247 1 339 . 1 1 39 39 LEU HD21 H 1 0.712 0.02 . 2 . . . . 34 . . . 5247 1 340 . 1 1 39 39 LEU HD22 H 1 0.712 0.02 . 2 . . . . 34 . . . 5247 1 341 . 1 1 39 39 LEU HD23 H 1 0.712 0.02 . 2 . . . . 34 . . . 5247 1 342 . 1 1 39 39 LEU C C 13 177.732 0.05 . 1 . . . . 34 . . . 5247 1 343 . 1 1 40 40 LYS N N 15 119.357 0.03 . 1 . . . . 35 . . . 5247 1 344 . 1 1 40 40 LYS H H 1 7.926 0.02 . 1 . . . . 35 . . . 5247 1 345 . 1 1 40 40 LYS CA C 13 60.143 0.05 . 1 . . . . 35 . . . 5247 1 346 . 1 1 40 40 LYS HA H 1 3.563 0.02 . 1 . . . . 35 . . . 5247 1 347 . 1 1 40 40 LYS CB C 13 31.836 0.05 . 1 . . . . 35 . . . 5247 1 348 . 1 1 40 40 LYS HB3 H 1 1.711 0.02 . 2 . . . . 35 . . . 5247 1 349 . 1 1 40 40 LYS HB2 H 1 2.146 0.02 . 2 . . . . 35 . . . 5247 1 350 . 1 1 40 40 LYS CG C 13 24.507 0.05 . 1 . . . . 35 . . . 5247 1 351 . 1 1 40 40 LYS HG3 H 1 0.649 0.02 . 2 . . . . 35 . . . 5247 1 352 . 1 1 40 40 LYS HG2 H 1 0.859 0.02 . 2 . . . . 35 . . . 5247 1 353 . 1 1 40 40 LYS CD C 13 29.411 0.05 . 1 . . . . 35 . . . 5247 1 354 . 1 1 40 40 LYS HD3 H 1 1.299 0.02 . 2 . . . . 35 . . . 5247 1 355 . 1 1 40 40 LYS HD2 H 1 1.358 0.02 . 2 . . . . 35 . . . 5247 1 356 . 1 1 40 40 LYS C C 13 179.399 0.05 . 1 . . . . 35 . . . 5247 1 357 . 1 1 41 41 GLU N N 15 121.665 0.03 . 1 . . . . 36 . . . 5247 1 358 . 1 1 41 41 GLU H H 1 7.801 0.02 . 1 . . . . 36 . . . 5247 1 359 . 1 1 41 41 GLU CA C 13 59.886 0.05 . 1 . . . . 36 . . . 5247 1 360 . 1 1 41 41 GLU HA H 1 3.799 0.02 . 1 . . . . 36 . . . 5247 1 361 . 1 1 41 41 GLU CB C 13 29.348 0.05 . 1 . . . . 36 . . . 5247 1 362 . 1 1 41 41 GLU HB3 H 1 2.158 0.02 . 1 . . . . 36 . . . 5247 1 363 . 1 1 41 41 GLU HB2 H 1 2.158 0.02 . 1 . . . . 36 . . . 5247 1 364 . 1 1 41 41 GLU CG C 13 36.549 0.05 . 1 . . . . 36 . . . 5247 1 365 . 1 1 41 41 GLU HG3 H 1 2.319 0.02 . 2 . . . . 36 . . . 5247 1 366 . 1 1 41 41 GLU HG2 H 1 2.507 0.02 . 2 . . . . 36 . . . 5247 1 367 . 1 1 41 41 GLU C C 13 176.467 0.05 . 1 . . . . 36 . . . 5247 1 368 . 1 1 42 42 LEU N N 15 121.712 0.03 . 1 . . . . 37 . . . 5247 1 369 . 1 1 42 42 LEU H H 1 7.837 0.02 . 1 . . . . 37 . . . 5247 1 370 . 1 1 42 42 LEU CA C 13 59.606 0.05 . 1 . . . . 37 . . . 5247 1 371 . 1 1 42 42 LEU CB C 13 41.964 0.05 . 1 . . . . 37 . . . 5247 1 372 . 1 1 42 42 LEU HB2 H 1 2.615 0.02 . 2 . . . . 37 . . . 5247 1 373 . 1 1 42 42 LEU CD1 C 13 27.407 0.05 . 2 . . . . 37 . . . 5247 1 374 . 1 1 42 42 LEU HD11 H 1 0.787 0.02 . 2 . . . . 37 . . . 5247 1 375 . 1 1 42 42 LEU HD12 H 1 0.787 0.02 . 2 . . . . 37 . . . 5247 1 376 . 1 1 42 42 LEU HD13 H 1 0.787 0.02 . 2 . . . . 37 . . . 5247 1 377 . 1 1 42 42 LEU C C 13 179.444 0.05 . 1 . . . . 37 . . . 5247 1 378 . 1 1 43 43 LEU N N 15 118.444 0.03 . 1 . . . . 38 . . . 5247 1 379 . 1 1 43 43 LEU H H 1 8.621 0.02 . 1 . . . . 38 . . . 5247 1 380 . 1 1 43 43 LEU CA C 13 58.933 0.05 . 1 . . . . 38 . . . 5247 1 381 . 1 1 43 43 LEU HA H 1 3.801 0.02 . 1 . . . . 38 . . . 5247 1 382 . 1 1 43 43 LEU CB C 13 42.339 0.05 . 1 . . . . 38 . . . 5247 1 383 . 1 1 43 43 LEU HB3 H 1 1.611 0.02 . 2 . . . . 38 . . . 5247 1 384 . 1 1 43 43 LEU HB2 H 1 1.935 0.02 . 2 . . . . 38 . . . 5247 1 385 . 1 1 43 43 LEU CG C 13 26.114 0.05 . 1 . . . . 38 . . . 5247 1 386 . 1 1 43 43 LEU HG H 1 1.410 0.02 . 1 . . . . 38 . . . 5247 1 387 . 1 1 43 43 LEU CD1 C 13 23.821 0.05 . 2 . . . . 38 . . . 5247 1 388 . 1 1 43 43 LEU HD11 H 1 0.889 0.02 . 2 . . . . 38 . . . 5247 1 389 . 1 1 43 43 LEU HD12 H 1 0.889 0.02 . 2 . . . . 38 . . . 5247 1 390 . 1 1 43 43 LEU HD13 H 1 0.889 0.02 . 2 . . . . 38 . . . 5247 1 391 . 1 1 43 43 LEU C C 13 178.500 0.05 . 1 . . . . 38 . . . 5247 1 392 . 1 1 44 44 THR N N 15 108.881 0.03 . 1 . . . . 39 . . . 5247 1 393 . 1 1 44 44 THR H H 1 7.898 0.02 . 1 . . . . 39 . . . 5247 1 394 . 1 1 44 44 THR CA C 13 65.542 0.05 . 1 . . . . 39 . . . 5247 1 395 . 1 1 44 44 THR HA H 1 4.144 0.02 . 1 . . . . 39 . . . 5247 1 396 . 1 1 44 44 THR CB C 13 69.827 0.05 . 1 . . . . 39 . . . 5247 1 397 . 1 1 44 44 THR HB H 1 3.893 0.02 . 1 . . . . 39 . . . 5247 1 398 . 1 1 44 44 THR CG2 C 13 21.890 0.05 . 1 . . . . 39 . . . 5247 1 399 . 1 1 44 44 THR HG21 H 1 1.282 0.02 . 1 . . . . 39 . . . 5247 1 400 . 1 1 44 44 THR HG22 H 1 1.282 0.02 . 1 . . . . 39 . . . 5247 1 401 . 1 1 44 44 THR HG23 H 1 1.282 0.02 . 1 . . . . 39 . . . 5247 1 402 . 1 1 44 44 THR C C 13 176.588 0.05 . 1 . . . . 39 . . . 5247 1 403 . 1 1 45 45 ARG N N 15 117.276 0.03 . 1 . . . . 40 . . . 5247 1 404 . 1 1 45 45 ARG H H 1 8.125 0.02 . 1 . . . . 40 . . . 5247 1 405 . 1 1 45 45 ARG CA C 13 58.003 0.05 . 1 . . . . 40 . . . 5247 1 406 . 1 1 45 45 ARG HA H 1 4.306 0.02 . 1 . . . . 40 . . . 5247 1 407 . 1 1 45 45 ARG CB C 13 31.367 0.05 . 1 . . . . 40 . . . 5247 1 408 . 1 1 45 45 ARG HB3 H 1 1.885 0.02 . 2 . . . . 40 . . . 5247 1 409 . 1 1 45 45 ARG HB2 H 1 2.090 0.02 . 2 . . . . 40 . . . 5247 1 410 . 1 1 45 45 ARG CG C 13 28.330 0.05 . 1 . . . . 40 . . . 5247 1 411 . 1 1 45 45 ARG HG3 H 1 1.747 0.02 . 2 . . . . 40 . . . 5247 1 412 . 1 1 45 45 ARG HG2 H 1 1.914 0.02 . 2 . . . . 40 . . . 5247 1 413 . 1 1 45 45 ARG CD C 13 43.548 0.05 . 1 . . . . 40 . . . 5247 1 414 . 1 1 45 45 ARG HD2 H 1 3.321 0.02 . 2 . . . . 40 . . . 5247 1 415 . 1 1 45 45 ARG C C 13 178.860 0.05 . 1 . . . . 40 . . . 5247 1 416 . 1 1 46 46 GLU N N 15 113.904 0.03 . 1 . . . . 41 . . . 5247 1 417 . 1 1 46 46 GLU H H 1 8.473 0.02 . 1 . . . . 41 . . . 5247 1 418 . 1 1 46 46 GLU CA C 13 55.032 0.05 . 1 . . . . 41 . . . 5247 1 419 . 1 1 46 46 GLU HA H 1 4.946 0.02 . 1 . . . . 41 . . . 5247 1 420 . 1 1 46 46 GLU CB C 13 29.825 0.05 . 1 . . . . 41 . . . 5247 1 421 . 1 1 46 46 GLU HB2 H 1 2.360 0.02 . 2 . . . . 41 . . . 5247 1 422 . 1 1 46 46 GLU CG C 13 35.109 0.05 . 1 . . . . 41 . . . 5247 1 423 . 1 1 46 46 GLU C C 13 176.882 0.05 . 1 . . . . 41 . . . 5247 1 424 . 1 1 47 47 LEU N N 15 118.577 0.03 . 1 . . . . 42 . . . 5247 1 425 . 1 1 47 47 LEU H H 1 7.419 0.02 . 1 . . . . 42 . . . 5247 1 426 . 1 1 47 47 LEU CA C 13 52.918 0.05 . 1 . . . . 42 . . . 5247 1 427 . 1 1 47 47 LEU CB C 13 44.504 0.05 . 1 . . . . 42 . . . 5247 1 428 . 1 1 50 50 PHE CA C 13 59.699 0.05 . 1 . . . . 45 . . . 5247 1 429 . 1 1 50 50 PHE HA H 1 4.295 0.02 . 1 . . . . 45 . . . 5247 1 430 . 1 1 50 50 PHE CB C 13 39.633 0.05 . 1 . . . . 45 . . . 5247 1 431 . 1 1 50 50 PHE HB3 H 1 1.710 0.02 . 2 . . . . 45 . . . 5247 1 432 . 1 1 50 50 PHE HB2 H 1 1.825 0.02 . 2 . . . . 45 . . . 5247 1 433 . 1 1 50 50 PHE C C 13 176.030 0.05 . 1 . . . . 45 . . . 5247 1 434 . 1 1 51 51 LEU N N 15 119.302 0.03 . 1 . . . . 46 . . . 5247 1 435 . 1 1 51 51 LEU H H 1 7.857 0.02 . 1 . . . . 46 . . . 5247 1 436 . 1 1 51 51 LEU CA C 13 55.598 0.05 . 1 . . . . 46 . . . 5247 1 437 . 1 1 51 51 LEU HA H 1 4.133 0.02 . 1 . . . . 46 . . . 5247 1 438 . 1 1 51 51 LEU CB C 13 42.530 0.05 . 1 . . . . 46 . . . 5247 1 439 . 1 1 51 51 LEU HB3 H 1 1.639 0.02 . 1 . . . . 46 . . . 5247 1 440 . 1 1 51 51 LEU HB2 H 1 1.639 0.02 . 1 . . . . 46 . . . 5247 1 441 . 1 1 51 51 LEU CG C 13 27.029 0.05 . 1 . . . . 46 . . . 5247 1 442 . 1 1 51 51 LEU HG H 1 1.722 0.02 . 1 . . . . 46 . . . 5247 1 443 . 1 1 51 51 LEU CD1 C 13 25.553 0.05 . 2 . . . . 46 . . . 5247 1 444 . 1 1 51 51 LEU HD11 H 1 0.917 0.02 . 2 . . . . 46 . . . 5247 1 445 . 1 1 51 51 LEU HD12 H 1 0.917 0.02 . 2 . . . . 46 . . . 5247 1 446 . 1 1 51 51 LEU HD13 H 1 0.917 0.02 . 2 . . . . 46 . . . 5247 1 447 . 1 1 51 51 LEU CD2 C 13 23.910 0.05 . 2 . . . . 46 . . . 5247 1 448 . 1 1 51 51 LEU HD21 H 1 0.852 0.02 . 2 . . . . 46 . . . 5247 1 449 . 1 1 51 51 LEU HD22 H 1 0.852 0.02 . 2 . . . . 46 . . . 5247 1 450 . 1 1 51 51 LEU HD23 H 1 0.852 0.02 . 2 . . . . 46 . . . 5247 1 451 . 1 1 51 51 LEU C C 13 178.154 0.05 . 1 . . . . 46 . . . 5247 1 452 . 1 1 52 52 GLY N N 15 107.261 0.03 . 1 . . . . 47 . . . 5247 1 453 . 1 1 52 52 GLY H H 1 7.792 0.02 . 1 . . . . 47 . . . 5247 1 454 . 1 1 52 52 GLY CA C 13 45.852 0.05 . 1 . . . . 47 . . . 5247 1 455 . 1 1 52 52 GLY HA3 H 1 3.836 0.02 . 2 . . . . 47 . . . 5247 1 456 . 1 1 52 52 GLY HA2 H 1 3.899 0.02 . 2 . . . . 47 . . . 5247 1 457 . 1 1 52 52 GLY C C 13 174.628 0.05 . 1 . . . . 47 . . . 5247 1 458 . 1 1 53 53 LYS N N 15 121.179 0.03 . 1 . . . . 48 . . . 5247 1 459 . 1 1 53 53 LYS H H 1 8.315 0.02 . 1 . . . . 48 . . . 5247 1 460 . 1 1 53 53 LYS CA C 13 56.757 0.05 . 1 . . . . 48 . . . 5247 1 461 . 1 1 53 53 LYS HA H 1 4.269 0.02 . 1 . . . . 48 . . . 5247 1 462 . 1 1 53 53 LYS CB C 13 32.559 0.05 . 1 . . . . 48 . . . 5247 1 463 . 1 1 53 53 LYS HB3 H 1 1.735 0.02 . 2 . . . . 48 . . . 5247 1 464 . 1 1 53 53 LYS HB2 H 1 1.923 0.02 . 2 . . . . 48 . . . 5247 1 465 . 1 1 53 53 LYS CG C 13 24.977 0.05 . 1 . . . . 48 . . . 5247 1 466 . 1 1 53 53 LYS HG2 H 1 1.432 0.02 . 2 . . . . 48 . . . 5247 1 467 . 1 1 53 53 LYS CD C 13 29.117 0.05 . 1 . . . . 48 . . . 5247 1 468 . 1 1 53 53 LYS HD2 H 1 1.668 0.02 . 2 . . . . 48 . . . 5247 1 469 . 1 1 53 53 LYS CE C 13 42.264 0.05 . 1 . . . . 48 . . . 5247 1 470 . 1 1 53 53 LYS HE3 H 1 2.974 0.02 . 1 . . . . 48 . . . 5247 1 471 . 1 1 53 53 LYS HE2 H 1 2.974 0.02 . 1 . . . . 48 . . . 5247 1 472 . 1 1 53 53 LYS C C 13 177.123 0.05 . 1 . . . . 48 . . . 5247 1 473 . 1 1 54 54 ARG N N 15 120.894 0.03 . 1 . . . . 49 . . . 5247 1 474 . 1 1 54 54 ARG H H 1 7.890 0.02 . 1 . . . . 49 . . . 5247 1 475 . 1 1 54 54 ARG CA C 13 55.786 0.05 . 1 . . . . 49 . . . 5247 1 476 . 1 1 54 54 ARG HA H 1 4.424 0.02 . 1 . . . . 49 . . . 5247 1 477 . 1 1 54 54 ARG CB C 13 30.031 0.05 . 1 . . . . 49 . . . 5247 1 478 . 1 1 54 54 ARG HB3 H 1 1.776 0.02 . 1 . . . . 49 . . . 5247 1 479 . 1 1 54 54 ARG HB2 H 1 1.776 0.02 . 1 . . . . 49 . . . 5247 1 480 . 1 1 54 54 ARG CG C 13 27.020 0.05 . 1 . . . . 49 . . . 5247 1 481 . 1 1 54 54 ARG HG3 H 1 1.555 0.02 . 1 . . . . 49 . . . 5247 1 482 . 1 1 54 54 ARG HG2 H 1 1.555 0.02 . 1 . . . . 49 . . . 5247 1 483 . 1 1 54 54 ARG CD C 13 43.466 0.05 . 1 . . . . 49 . . . 5247 1 484 . 1 1 54 54 ARG HD3 H 1 3.120 0.02 . 1 . . . . 49 . . . 5247 1 485 . 1 1 54 54 ARG HD2 H 1 3.120 0.02 . 1 . . . . 49 . . . 5247 1 486 . 1 1 54 54 ARG C C 13 175.608 0.05 . 1 . . . . 49 . . . 5247 1 487 . 1 1 55 55 THR N N 15 112.582 0.03 . 1 . . . . 50 . . . 5247 1 488 . 1 1 55 55 THR H H 1 7.924 0.02 . 1 . . . . 50 . . . 5247 1 489 . 1 1 55 55 THR CA C 13 61.614 0.05 . 1 . . . . 50 . . . 5247 1 490 . 1 1 55 55 THR HA H 1 4.296 0.02 . 1 . . . . 50 . . . 5247 1 491 . 1 1 55 55 THR CB C 13 69.216 0.05 . 1 . . . . 50 . . . 5247 1 492 . 1 1 55 55 THR HB H 1 4.211 0.02 . 1 . . . . 50 . . . 5247 1 493 . 1 1 55 55 THR CG2 C 13 21.880 0.05 . 1 . . . . 50 . . . 5247 1 494 . 1 1 55 55 THR HG21 H 1 1.061 0.02 . 1 . . . . 50 . . . 5247 1 495 . 1 1 55 55 THR HG22 H 1 1.061 0.02 . 1 . . . . 50 . . . 5247 1 496 . 1 1 55 55 THR HG23 H 1 1.061 0.02 . 1 . . . . 50 . . . 5247 1 497 . 1 1 55 55 THR C C 13 174.134 0.05 . 1 . . . . 50 . . . 5247 1 498 . 1 1 56 56 ASP N N 15 122.326 0.03 . 1 . . . . 51 . . . 5247 1 499 . 1 1 56 56 ASP H H 1 7.960 0.02 . 1 . . . . 51 . . . 5247 1 500 . 1 1 56 56 ASP CA C 13 53.124 0.05 . 1 . . . . 51 . . . 5247 1 501 . 1 1 56 56 ASP HA H 1 4.688 0.02 . 1 . . . . 51 . . . 5247 1 502 . 1 1 56 56 ASP CB C 13 41.728 0.05 . 1 . . . . 51 . . . 5247 1 503 . 1 1 56 56 ASP HB3 H 1 2.766 0.02 . 2 . . . . 51 . . . 5247 1 504 . 1 1 56 56 ASP HB2 H 1 2.897 0.02 . 2 . . . . 51 . . . 5247 1 505 . 1 1 56 56 ASP C C 13 175.984 0.05 . 1 . . . . 51 . . . 5247 1 506 . 1 1 57 57 GLU N N 15 121.768 0.03 . 1 . . . . 52 . . . 5247 1 507 . 1 1 57 57 GLU H H 1 8.519 0.02 . 1 . . . . 52 . . . 5247 1 508 . 1 1 57 57 GLU CA C 13 59.579 0.05 . 1 . . . . 52 . . . 5247 1 509 . 1 1 57 57 GLU HA H 1 4.160 0.02 . 1 . . . . 52 . . . 5247 1 510 . 1 1 57 57 GLU CB C 13 29.595 0.05 . 1 . . . . 52 . . . 5247 1 511 . 1 1 57 57 GLU HB3 H 1 2.085 0.02 . 2 . . . . 52 . . . 5247 1 512 . 1 1 57 57 GLU HB2 H 1 2.083 0.02 . 2 . . . . 52 . . . 5247 1 513 . 1 1 57 57 GLU CG C 13 35.934 0.05 . 1 . . . . 52 . . . 5247 1 514 . 1 1 57 57 GLU HG3 H 1 2.375 0.02 . 1 . . . . 52 . . . 5247 1 515 . 1 1 57 57 GLU HG2 H 1 2.375 0.02 . 1 . . . . 52 . . . 5247 1 516 . 1 1 57 57 GLU C C 13 178.789 0.05 . 1 . . . . 52 . . . 5247 1 517 . 1 1 58 58 ALA N N 15 122.500 0.03 . 1 . . . . 53 . . . 5247 1 518 . 1 1 58 58 ALA H H 1 8.298 0.02 . 1 . . . . 53 . . . 5247 1 519 . 1 1 58 58 ALA CA C 13 55.016 0.05 . 1 . . . . 53 . . . 5247 1 520 . 1 1 58 58 ALA HA H 1 4.153 0.02 . 1 . . . . 53 . . . 5247 1 521 . 1 1 58 58 ALA CB C 13 18.069 0.05 . 1 . . . . 53 . . . 5247 1 522 . 1 1 58 58 ALA HB1 H 1 1.443 0.02 . 1 . . . . 53 . . . 5247 1 523 . 1 1 58 58 ALA HB2 H 1 1.443 0.02 . 1 . . . . 53 . . . 5247 1 524 . 1 1 58 58 ALA HB3 H 1 1.443 0.02 . 1 . . . . 53 . . . 5247 1 525 . 1 1 58 58 ALA C C 13 180.436 0.05 . 1 . . . . 53 . . . 5247 1 526 . 1 1 59 59 ALA N N 15 122.337 0.03 . 1 . . . . 54 . . . 5247 1 527 . 1 1 59 59 ALA H H 1 7.941 0.02 . 1 . . . . 54 . . . 5247 1 528 . 1 1 59 59 ALA CA C 13 54.787 0.05 . 1 . . . . 54 . . . 5247 1 529 . 1 1 59 59 ALA HA H 1 4.052 0.02 . 1 . . . . 54 . . . 5247 1 530 . 1 1 59 59 ALA CB C 13 18.523 0.05 . 1 . . . . 54 . . . 5247 1 531 . 1 1 59 59 ALA HB1 H 1 1.353 0.02 . 1 . . . . 54 . . . 5247 1 532 . 1 1 59 59 ALA HB2 H 1 1.353 0.02 . 1 . . . . 54 . . . 5247 1 533 . 1 1 59 59 ALA HB3 H 1 1.353 0.02 . 1 . . . . 54 . . . 5247 1 534 . 1 1 59 59 ALA C C 13 180.601 0.05 . 1 . . . . 54 . . . 5247 1 535 . 1 1 60 60 PHE N N 15 118.251 0.03 . 1 . . . . 55 . . . 5247 1 536 . 1 1 60 60 PHE H H 1 8.026 0.02 . 1 . . . . 55 . . . 5247 1 537 . 1 1 60 60 PHE CA C 13 61.911 0.05 . 1 . . . . 55 . . . 5247 1 538 . 1 1 60 60 PHE HA H 1 4.082 0.02 . 1 . . . . 55 . . . 5247 1 539 . 1 1 60 60 PHE CB C 13 38.812 0.05 . 1 . . . . 55 . . . 5247 1 540 . 1 1 60 60 PHE HB3 H 1 3.048 0.02 . 2 . . . . 55 . . . 5247 1 541 . 1 1 60 60 PHE HB2 H 1 3.081 0.02 . 2 . . . . 55 . . . 5247 1 542 . 1 1 60 60 PHE C C 13 177.510 0.05 . 1 . . . . 55 . . . 5247 1 543 . 1 1 61 61 GLN N N 15 119.887 0.03 . 1 . . . . 56 . . . 5247 1 544 . 1 1 61 61 GLN H H 1 8.240 0.02 . 1 . . . . 56 . . . 5247 1 545 . 1 1 61 61 GLN CA C 13 58.795 0.05 . 1 . . . . 56 . . . 5247 1 546 . 1 1 61 61 GLN HA H 1 3.869 0.02 . 1 . . . . 56 . . . 5247 1 547 . 1 1 61 61 GLN CB C 13 28.024 0.05 . 1 . . . . 56 . . . 5247 1 548 . 1 1 61 61 GLN HB3 H 1 2.161 0.02 . 2 . . . . 56 . . . 5247 1 549 . 1 1 61 61 GLN HB2 H 1 2.185 0.02 . 2 . . . . 56 . . . 5247 1 550 . 1 1 61 61 GLN CG C 13 33.835 0.05 . 1 . . . . 56 . . . 5247 1 551 . 1 1 61 61 GLN HG3 H 1 2.472 0.02 . 1 . . . . 56 . . . 5247 1 552 . 1 1 61 61 GLN HG2 H 1 2.472 0.02 . 1 . . . . 56 . . . 5247 1 553 . 1 1 61 61 GLN C C 13 178.479 0.05 . 1 . . . . 56 . . . 5247 1 554 . 1 1 62 62 LYS N N 15 120.177 0.03 . 1 . . . . 57 . . . 5247 1 555 . 1 1 62 62 LYS H H 1 7.551 0.02 . 1 . . . . 57 . . . 5247 1 556 . 1 1 62 62 LYS CA C 13 59.185 0.05 . 1 . . . . 57 . . . 5247 1 557 . 1 1 62 62 LYS HA H 1 4.018 0.02 . 1 . . . . 57 . . . 5247 1 558 . 1 1 62 62 LYS CB C 13 32.054 0.05 . 1 . . . . 57 . . . 5247 1 559 . 1 1 62 62 LYS HB3 H 1 1.880 0.02 . 2 . . . . 57 . . . 5247 1 560 . 1 1 62 62 LYS HB2 H 1 1.902 0.02 . 2 . . . . 57 . . . 5247 1 561 . 1 1 62 62 LYS CG C 13 25.013 0.05 . 1 . . . . 57 . . . 5247 1 562 . 1 1 62 62 LYS HG3 H 1 1.408 0.02 . 2 . . . . 57 . . . 5247 1 563 . 1 1 62 62 LYS HG2 H 1 1.516 0.02 . 2 . . . . 57 . . . 5247 1 564 . 1 1 62 62 LYS CD C 13 29.200 0.05 . 1 . . . . 57 . . . 5247 1 565 . 1 1 62 62 LYS HD2 H 1 1.655 0.02 . 2 . . . . 57 . . . 5247 1 566 . 1 1 62 62 LYS CE C 13 42.288 0.05 . 1 . . . . 57 . . . 5247 1 567 . 1 1 62 62 LYS HE3 H 1 2.951 0.02 . 2 . . . . 57 . . . 5247 1 568 . 1 1 62 62 LYS HE2 H 1 2.952 0.02 . 2 . . . . 57 . . . 5247 1 569 . 1 1 62 62 LYS C C 13 178.795 0.05 . 1 . . . . 57 . . . 5247 1 570 . 1 1 63 63 VAL N N 15 120.167 0.03 . 1 . . . . 58 . . . 5247 1 571 . 1 1 63 63 VAL H H 1 7.457 0.02 . 1 . . . . 58 . . . 5247 1 572 . 1 1 63 63 VAL CA C 13 66.494 0.05 . 1 . . . . 58 . . . 5247 1 573 . 1 1 63 63 VAL HA H 1 3.622 0.02 . 1 . . . . 58 . . . 5247 1 574 . 1 1 63 63 VAL CB C 13 31.498 0.05 . 1 . . . . 58 . . . 5247 1 575 . 1 1 63 63 VAL HB H 1 1.962 0.02 . 1 . . . . 58 . . . 5247 1 576 . 1 1 63 63 VAL CG2 C 13 22.589 0.05 . 2 . . . . 58 . . . 5247 1 577 . 1 1 63 63 VAL HG21 H 1 0.729 0.02 . 2 . . . . 58 . . . 5247 1 578 . 1 1 63 63 VAL HG22 H 1 0.729 0.02 . 2 . . . . 58 . . . 5247 1 579 . 1 1 63 63 VAL HG23 H 1 0.729 0.02 . 2 . . . . 58 . . . 5247 1 580 . 1 1 63 63 VAL CG1 C 13 21.418 0.05 . 2 . . . . 58 . . . 5247 1 581 . 1 1 63 63 VAL HG11 H 1 1.006 0.02 . 2 . . . . 58 . . . 5247 1 582 . 1 1 63 63 VAL HG12 H 1 1.006 0.02 . 2 . . . . 58 . . . 5247 1 583 . 1 1 63 63 VAL HG13 H 1 1.006 0.02 . 2 . . . . 58 . . . 5247 1 584 . 1 1 63 63 VAL C C 13 177.918 0.05 . 1 . . . . 58 . . . 5247 1 585 . 1 1 64 64 MET N N 15 118.429 0.03 . 1 . . . . 59 . . . 5247 1 586 . 1 1 64 64 MET H H 1 7.870 0.02 . 1 . . . . 59 . . . 5247 1 587 . 1 1 64 64 MET CA C 13 58.597 0.05 . 1 . . . . 59 . . . 5247 1 588 . 1 1 64 64 MET HA H 1 3.984 0.02 . 1 . . . . 59 . . . 5247 1 589 . 1 1 64 64 MET CB C 13 31.405 0.05 . 1 . . . . 59 . . . 5247 1 590 . 1 1 64 64 MET HB3 H 1 1.662 0.02 . 2 . . . . 59 . . . 5247 1 591 . 1 1 64 64 MET HB2 H 1 2.065 0.02 . 2 . . . . 59 . . . 5247 1 592 . 1 1 64 64 MET CG C 13 32.718 0.05 . 1 . . . . 59 . . . 5247 1 593 . 1 1 64 64 MET C C 13 177.689 0.05 . 1 . . . . 59 . . . 5247 1 594 . 1 1 65 65 SER N N 15 113.117 0.03 . 1 . . . . 60 . . . 5247 1 595 . 1 1 65 65 SER H H 1 8.066 0.02 . 1 . . . . 60 . . . 5247 1 596 . 1 1 65 65 SER CA C 13 61.828 0.05 . 1 . . . . 60 . . . 5247 1 597 . 1 1 65 65 SER HA H 1 4.187 0.02 . 1 . . . . 60 . . . 5247 1 598 . 1 1 65 65 SER CB C 13 63.169 0.05 . 1 . . . . 60 . . . 5247 1 599 . 1 1 65 65 SER HB3 H 1 3.935 0.02 . 2 . . . . 60 . . . 5247 1 600 . 1 1 65 65 SER HB2 H 1 3.934 0.02 . 2 . . . . 60 . . . 5247 1 601 . 1 1 65 65 SER C C 13 176.074 0.05 . 1 . . . . 60 . . . 5247 1 602 . 1 1 66 66 ASN N N 15 118.956 0.03 . 1 . . . . 61 . . . 5247 1 603 . 1 1 66 66 ASN H H 1 7.685 0.02 . 1 . . . . 61 . . . 5247 1 604 . 1 1 66 66 ASN CA C 13 54.797 0.05 . 1 . . . . 61 . . . 5247 1 605 . 1 1 66 66 ASN HA H 1 4.519 0.02 . 1 . . . . 61 . . . 5247 1 606 . 1 1 66 66 ASN CB C 13 39.092 0.05 . 1 . . . . 61 . . . 5247 1 607 . 1 1 66 66 ASN HB3 H 1 2.796 0.02 . 2 . . . . 61 . . . 5247 1 608 . 1 1 66 66 ASN HB2 H 1 2.884 0.02 . 2 . . . . 61 . . . 5247 1 609 . 1 1 66 66 ASN C C 13 176.305 0.05 . 1 . . . . 61 . . . 5247 1 610 . 1 1 67 67 LEU N N 15 119.731 0.03 . 1 . . . . 62 . . . 5247 1 611 . 1 1 67 67 LEU H H 1 7.672 0.02 . 1 . . . . 62 . . . 5247 1 612 . 1 1 67 67 LEU CA C 13 56.819 0.05 . 1 . . . . 62 . . . 5247 1 613 . 1 1 67 67 LEU HA H 1 4.231 0.02 . 1 . . . . 62 . . . 5247 1 614 . 1 1 67 67 LEU CB C 13 43.587 0.05 . 1 . . . . 62 . . . 5247 1 615 . 1 1 67 67 LEU HB3 H 1 1.386 0.02 . 2 . . . . 62 . . . 5247 1 616 . 1 1 67 67 LEU HB2 H 1 1.547 0.02 . 2 . . . . 62 . . . 5247 1 617 . 1 1 67 67 LEU CD1 C 13 28.733 0.05 . 2 . . . . 62 . . . 5247 1 618 . 1 1 67 67 LEU HD11 H 1 0.451 0.02 . 2 . . . . 62 . . . 5247 1 619 . 1 1 67 67 LEU HD12 H 1 0.451 0.02 . 2 . . . . 62 . . . 5247 1 620 . 1 1 67 67 LEU HD13 H 1 0.451 0.02 . 2 . . . . 62 . . . 5247 1 621 . 1 1 67 67 LEU CD2 C 13 24.348 0.05 . 2 . . . . 62 . . . 5247 1 622 . 1 1 67 67 LEU C C 13 178.354 0.05 . 1 . . . . 62 . . . 5247 1 623 . 1 1 68 68 ASP N N 15 117.705 0.03 . 1 . . . . 63 . . . 5247 1 624 . 1 1 68 68 ASP H H 1 7.849 0.02 . 1 . . . . 63 . . . 5247 1 625 . 1 1 68 68 ASP CA C 13 52.814 0.05 . 1 . . . . 63 . . . 5247 1 626 . 1 1 68 68 ASP HA H 1 4.740 0.02 . 1 . . . . 63 . . . 5247 1 627 . 1 1 68 68 ASP CB C 13 39.551 0.05 . 1 . . . . 63 . . . 5247 1 628 . 1 1 68 68 ASP HB3 H 1 2.306 0.02 . 2 . . . . 63 . . . 5247 1 629 . 1 1 68 68 ASP HB2 H 1 2.821 0.02 . 2 . . . . 63 . . . 5247 1 630 . 1 1 68 68 ASP C C 13 177.068 0.05 . 1 . . . . 63 . . . 5247 1 631 . 1 1 69 69 SER N N 15 122.920 0.03 . 1 . . . . 64 . . . 5247 1 632 . 1 1 69 69 SER H H 1 8.193 0.02 . 1 . . . . 64 . . . 5247 1 633 . 1 1 69 69 SER CA C 13 60.631 0.05 . 1 . . . . 64 . . . 5247 1 634 . 1 1 69 69 SER HA H 1 4.237 0.02 . 1 . . . . 64 . . . 5247 1 635 . 1 1 69 69 SER CB C 13 63.394 0.05 . 1 . . . . 64 . . . 5247 1 636 . 1 1 69 69 SER HB3 H 1 3.977 0.02 . 2 . . . . 64 . . . 5247 1 637 . 1 1 69 69 SER HB2 H 1 3.976 0.02 . 2 . . . . 64 . . . 5247 1 638 . 1 1 69 69 SER C C 13 175.904 0.05 . 1 . . . . 64 . . . 5247 1 639 . 1 1 70 70 ASN N N 15 117.079 0.03 . 1 . . . . 65 . . . 5247 1 640 . 1 1 70 70 ASN H H 1 8.076 0.02 . 1 . . . . 65 . . . 5247 1 641 . 1 1 70 70 ASN CA C 13 51.966 0.05 . 1 . . . . 65 . . . 5247 1 642 . 1 1 70 70 ASN HA H 1 4.798 0.02 . 1 . . . . 65 . . . 5247 1 643 . 1 1 70 70 ASN CB C 13 37.193 0.05 . 1 . . . . 65 . . . 5247 1 644 . 1 1 70 70 ASN HB3 H 1 2.834 0.02 . 2 . . . . 65 . . . 5247 1 645 . 1 1 70 70 ASN HB2 H 1 3.253 0.02 . 2 . . . . 65 . . . 5247 1 646 . 1 1 70 70 ASN C C 13 174.827 0.05 . 1 . . . . 65 . . . 5247 1 647 . 1 1 71 71 ARG N N 15 115.875 0.03 . 1 . . . . 66 . . . 5247 1 648 . 1 1 71 71 ARG H H 1 7.651 0.02 . 1 . . . . 66 . . . 5247 1 649 . 1 1 71 71 ARG CA C 13 57.132 0.05 . 1 . . . . 66 . . . 5247 1 650 . 1 1 71 71 ARG HA H 1 4.054 0.02 . 1 . . . . 66 . . . 5247 1 651 . 1 1 71 71 ARG CB C 13 26.924 0.05 . 1 . . . . 66 . . . 5247 1 652 . 1 1 71 71 ARG HB2 H 1 1.964 0.02 . 2 . . . . 66 . . . 5247 1 653 . 1 1 71 71 ARG CG C 13 27.480 0.05 . 1 . . . . 66 . . . 5247 1 654 . 1 1 71 71 ARG HG3 H 1 1.562 0.02 . 1 . . . . 66 . . . 5247 1 655 . 1 1 71 71 ARG HG2 H 1 1.562 0.02 . 1 . . . . 66 . . . 5247 1 656 . 1 1 71 71 ARG CD C 13 43.486 0.05 . 1 . . . . 66 . . . 5247 1 657 . 1 1 71 71 ARG HD3 H 1 3.193 0.02 . 2 . . . . 66 . . . 5247 1 658 . 1 1 71 71 ARG HD2 H 1 3.232 0.02 . 2 . . . . 66 . . . 5247 1 659 . 1 1 71 71 ARG C C 13 175.486 0.05 . 1 . . . . 66 . . . 5247 1 660 . 1 1 72 72 ASP N N 15 119.594 0.03 . 1 . . . . 67 . . . 5247 1 661 . 1 1 72 72 ASP H H 1 8.514 0.02 . 1 . . . . 67 . . . 5247 1 662 . 1 1 72 72 ASP CA C 13 52.971 0.05 . 1 . . . . 67 . . . 5247 1 663 . 1 1 72 72 ASP HA H 1 4.727 0.02 . 1 . . . . 67 . . . 5247 1 664 . 1 1 72 72 ASP CB C 13 40.709 0.05 . 1 . . . . 67 . . . 5247 1 665 . 1 1 72 72 ASP HB3 H 1 2.354 0.02 . 2 . . . . 67 . . . 5247 1 666 . 1 1 72 72 ASP HB2 H 1 3.088 0.02 . 2 . . . . 67 . . . 5247 1 667 . 1 1 72 72 ASP C C 13 177.251 0.05 . 1 . . . . 67 . . . 5247 1 668 . 1 1 73 73 ASN N N 15 117.071 0.03 . 1 . . . . 68 . . . 5247 1 669 . 1 1 73 73 ASN H H 1 10.111 0.02 . 1 . . . . 68 . . . 5247 1 670 . 1 1 73 73 ASN CA C 13 55.122 0.05 . 1 . . . . 68 . . . 5247 1 671 . 1 1 73 73 ASN HA H 1 4.079 0.02 . 1 . . . . 68 . . . 5247 1 672 . 1 1 73 73 ASN CB C 13 37.862 0.05 . 1 . . . . 68 . . . 5247 1 673 . 1 1 73 73 ASN HB3 H 1 3.026 0.02 . 2 . . . . 68 . . . 5247 1 674 . 1 1 73 73 ASN HB2 H 1 3.142 0.02 . 2 . . . . 68 . . . 5247 1 675 . 1 1 73 73 ASN C C 13 173.368 0.05 . 1 . . . . 68 . . . 5247 1 676 . 1 1 74 74 GLU N N 15 116.863 0.03 . 1 . . . . 69 . . . 5247 1 677 . 1 1 74 74 GLU H H 1 7.823 0.02 . 1 . . . . 69 . . . 5247 1 678 . 1 1 74 74 GLU CA C 13 54.573 0.05 . 1 . . . . 69 . . . 5247 1 679 . 1 1 74 74 GLU HA H 1 4.855 0.02 . 1 . . . . 69 . . . 5247 1 680 . 1 1 74 74 GLU CB C 13 35.325 0.05 . 1 . . . . 69 . . . 5247 1 681 . 1 1 74 74 GLU HG2 H 1 2.125 0.02 . 2 . . . . 69 . . . 5247 1 682 . 1 1 74 74 GLU C C 13 175.637 0.05 . 1 . . . . 69 . . . 5247 1 683 . 1 1 75 75 VAL N N 15 126.583 0.03 . 1 . . . . 70 . . . 5247 1 684 . 1 1 75 75 VAL H H 1 10.000 0.02 . 1 . . . . 70 . . . 5247 1 685 . 1 1 75 75 VAL CA C 13 61.349 0.05 . 1 . . . . 70 . . . 5247 1 686 . 1 1 75 75 VAL HA H 1 5.239 0.02 . 1 . . . . 70 . . . 5247 1 687 . 1 1 75 75 VAL CB C 13 33.451 0.05 . 1 . . . . 70 . . . 5247 1 688 . 1 1 75 75 VAL HB H 1 2.167 0.02 . 1 . . . . 70 . . . 5247 1 689 . 1 1 75 75 VAL CG2 C 13 21.708 0.05 . 2 . . . . 70 . . . 5247 1 690 . 1 1 75 75 VAL HG21 H 1 0.837 0.02 . 2 . . . . 70 . . . 5247 1 691 . 1 1 75 75 VAL HG22 H 1 0.837 0.02 . 2 . . . . 70 . . . 5247 1 692 . 1 1 75 75 VAL HG23 H 1 0.837 0.02 . 2 . . . . 70 . . . 5247 1 693 . 1 1 75 75 VAL CG1 C 13 22.998 0.05 . 2 . . . . 70 . . . 5247 1 694 . 1 1 75 75 VAL HG11 H 1 1.119 0.02 . 2 . . . . 70 . . . 5247 1 695 . 1 1 75 75 VAL HG12 H 1 1.119 0.02 . 2 . . . . 70 . . . 5247 1 696 . 1 1 75 75 VAL HG13 H 1 1.119 0.02 . 2 . . . . 70 . . . 5247 1 697 . 1 1 75 75 VAL C C 13 176.070 0.05 . 1 . . . . 70 . . . 5247 1 698 . 1 1 76 76 ASP N N 15 129.347 0.03 . 1 . . . . 71 . . . 5247 1 699 . 1 1 76 76 ASP H H 1 9.147 0.02 . 1 . . . . 71 . . . 5247 1 700 . 1 1 76 76 ASP CA C 13 52.388 0.05 . 1 . . . . 71 . . . 5247 1 701 . 1 1 76 76 ASP HA H 1 5.128 0.02 . 1 . . . . 71 . . . 5247 1 702 . 1 1 76 76 ASP CB C 13 41.953 0.05 . 1 . . . . 71 . . . 5247 1 703 . 1 1 76 76 ASP HB3 H 1 2.573 0.02 . 2 . . . . 71 . . . 5247 1 704 . 1 1 76 76 ASP HB2 H 1 3.543 0.02 . 2 . . . . 71 . . . 5247 1 705 . 1 1 76 76 ASP C C 13 175.219 0.05 . 1 . . . . 71 . . . 5247 1 706 . 1 1 77 77 PHE N N 15 119.290 0.03 . 1 . . . . 72 . . . 5247 1 707 . 1 1 77 77 PHE H H 1 8.981 0.02 . 1 . . . . 72 . . . 5247 1 708 . 1 1 77 77 PHE CA C 13 56.193 0.05 . 1 . . . . 72 . . . 5247 1 709 . 1 1 77 77 PHE HA H 1 4.286 0.02 . 1 . . . . 72 . . . 5247 1 710 . 1 1 77 77 PHE CB C 13 39.423 0.05 . 1 . . . . 72 . . . 5247 1 711 . 1 1 77 77 PHE HB2 H 1 3.167 0.02 . 2 . . . . 72 . . . 5247 1 712 . 1 1 77 77 PHE C C 13 177.385 0.05 . 1 . . . . 72 . . . 5247 1 713 . 1 1 78 78 GLN N N 15 120.678 0.03 . 1 . . . . 73 . . . 5247 1 714 . 1 1 78 78 GLN H H 1 8.220 0.02 . 1 . . . . 73 . . . 5247 1 715 . 1 1 78 78 GLN CA C 13 60.372 0.05 . 1 . . . . 73 . . . 5247 1 716 . 1 1 78 78 GLN HA H 1 3.863 0.02 . 1 . . . . 73 . . . 5247 1 717 . 1 1 78 78 GLN CB C 13 28.283 0.05 . 1 . . . . 73 . . . 5247 1 718 . 1 1 78 78 GLN HB2 H 1 2.233 0.02 . 2 . . . . 73 . . . 5247 1 719 . 1 1 78 78 GLN CG C 13 34.625 0.05 . 1 . . . . 73 . . . 5247 1 720 . 1 1 78 78 GLN HG2 H 1 2.442 0.02 . 2 . . . . 73 . . . 5247 1 721 . 1 1 78 78 GLN C C 13 178.745 0.05 . 1 . . . . 73 . . . 5247 1 722 . 1 1 79 79 GLU N N 15 121.788 0.03 . 1 . . . . 74 . . . 5247 1 723 . 1 1 79 79 GLU H H 1 8.805 0.02 . 1 . . . . 74 . . . 5247 1 724 . 1 1 79 79 GLU CA C 13 59.169 0.05 . 1 . . . . 74 . . . 5247 1 725 . 1 1 79 79 GLU HA H 1 3.971 0.02 . 1 . . . . 74 . . . 5247 1 726 . 1 1 79 79 GLU CB C 13 30.278 0.05 . 1 . . . . 74 . . . 5247 1 727 . 1 1 79 79 GLU CG C 13 36.768 0.05 . 1 . . . . 74 . . . 5247 1 728 . 1 1 79 79 GLU C C 13 180.470 0.05 . 1 . . . . 74 . . . 5247 1 729 . 1 1 80 80 TYR N N 15 123.914 0.03 . 1 . . . . 75 . . . 5247 1 730 . 1 1 80 80 TYR H H 1 8.631 0.02 . 1 . . . . 75 . . . 5247 1 731 . 1 1 86 86 CYS CA C 13 57.856 0.05 . 1 . . . . 81 . . . 5247 1 732 . 1 1 86 86 CYS HA H 1 4.593 0.02 . 1 . . . . 81 . . . 5247 1 733 . 1 1 86 86 CYS CB C 13 39.643 0.05 . 1 . . . . 81 . . . 5247 1 734 . 1 1 86 86 CYS HB3 H 1 2.952 0.02 . 2 . . . . 81 . . . 5247 1 735 . 1 1 86 86 CYS HB2 H 1 3.113 0.02 . 2 . . . . 81 . . . 5247 1 736 . 1 1 86 86 CYS C C 13 174.657 0.05 . 1 . . . . 81 . . . 5247 1 737 . 1 1 87 87 ILE N N 15 125.225 0.05 . 1 . . . . 82 . . . 5247 1 738 . 1 1 87 87 ILE H H 1 7.765 0.05 . 1 . . . . 82 . . . 5247 1 739 . 1 1 87 87 ILE CA C 13 60.812 0.05 . 1 . . . . 82 . . . 5247 1 740 . 1 1 87 87 ILE HA H 1 3.834 0.02 . 1 . . . . 82 . . . 5247 1 741 . 1 1 87 87 ILE CB C 13 39.124 0.05 . 1 . . . . 82 . . . 5247 1 742 . 1 1 87 87 ILE HB H 1 1.965 0.02 . 1 . . . . 82 . . . 5247 1 743 . 1 1 87 87 ILE CG1 C 13 27.032 0.05 . 1 . . . . 82 . . . 5247 1 744 . 1 1 87 87 ILE CD1 C 13 13.242 0.05 . 1 . . . . 82 . . . 5247 1 745 . 1 1 87 87 ILE HD11 H 1 1.003 0.02 . 1 . . . . 82 . . . 5247 1 746 . 1 1 87 87 ILE HD12 H 1 1.003 0.02 . 1 . . . . 82 . . . 5247 1 747 . 1 1 87 87 ILE HD13 H 1 1.003 0.02 . 1 . . . . 82 . . . 5247 1 748 . 1 1 87 87 ILE CG2 C 13 16.967 0.05 . 1 . . . . 82 . . . 5247 1 749 . 1 1 87 87 ILE C C 13 171.193 0.05 . 1 . . . . 82 . . . 5247 1 750 . 1 1 88 88 ALA N N 15 108.481 0.03 . 1 . . . . 83 . . . 5247 1 751 . 1 1 88 88 ALA H H 1 8.114 0.02 . 1 . . . . 83 . . . 5247 1 752 . 1 1 88 88 ALA CA C 13 52.452 0.03 . 1 . . . . 83 . . . 5247 1 753 . 1 1 88 88 ALA HA H 1 4.308 0.02 . 1 . . . . 83 . . . 5247 1 754 . 1 1 88 88 ALA CB C 13 19.419 0.03 . 1 . . . . 83 . . . 5247 1 755 . 1 1 88 88 ALA C C 13 176.329 0.03 . 1 . . . . 83 . . . 5247 1 756 . 1 1 89 89 MET N N 15 129.526 0.03 . 1 . . . . 84 . . . 5247 1 757 . 1 1 89 89 MET H H 1 7.759 0.02 . 1 . . . . 84 . . . 5247 1 758 . 1 1 89 89 MET CA C 13 59.209 0.05 . 1 . . . . 84 . . . 5247 1 759 . 1 1 89 89 MET CB C 13 32.292 0.05 . 1 . . . . 84 . . . 5247 1 760 . 1 1 89 89 MET CG C 13 33.101 0.05 . 1 . . . . 84 . . . 5247 1 761 . 1 1 89 89 MET C C 13 178.778 0.05 . 1 . . . . 84 . . . 5247 1 762 . 1 1 90 90 MET N N 15 121.419 0.03 . 1 . . . . 85 . . . 5247 1 763 . 1 1 90 90 MET H H 1 7.721 0.02 . 1 . . . . 85 . . . 5247 1 764 . 1 1 90 90 MET CA C 13 59.270 0.05 . 1 . . . . 85 . . . 5247 1 765 . 1 1 90 90 MET HA H 1 4.131 0.02 . 1 . . . . 85 . . . 5247 1 766 . 1 1 90 90 MET CB C 13 32.697 0.05 . 1 . . . . 85 . . . 5247 1 767 . 1 1 90 90 MET CG C 13 32.064 0.05 . 1 . . . . 85 . . . 5247 1 768 . 1 1 90 90 MET C C 13 178.878 0.05 . 1 . . . . 85 . . . 5247 1 769 . 1 1 91 91 CYS N N 15 119.276 0.03 . 1 . . . . 86 . . . 5247 1 770 . 1 1 91 91 CYS H H 1 8.481 0.02 . 1 . . . . 86 . . . 5247 1 771 . 1 1 91 91 CYS CA C 13 63.233 0.05 . 1 . . . . 86 . . . 5247 1 772 . 1 1 91 91 CYS HA H 1 4.194 0.02 . 1 . . . . 86 . . . 5247 1 773 . 1 1 91 91 CYS CB C 13 26.998 0.05 . 1 . . . . 86 . . . 5247 1 774 . 1 1 91 91 CYS HB3 H 1 3.058 0.02 . 2 . . . . 86 . . . 5247 1 775 . 1 1 91 91 CYS HB2 H 1 3.138 0.02 . 2 . . . . 86 . . . 5247 1 776 . 1 1 91 91 CYS C C 13 177.722 0.05 . 1 . . . . 86 . . . 5247 1 777 . 1 1 92 92 ASN N N 15 119.777 0.03 . 1 . . . . 87 . . . 5247 1 778 . 1 1 92 92 ASN H H 1 8.556 0.02 . 1 . . . . 87 . . . 5247 1 779 . 1 1 92 92 ASN CA C 13 56.786 0.05 . 1 . . . . 87 . . . 5247 1 780 . 1 1 92 92 ASN HA H 1 4.222 0.02 . 1 . . . . 87 . . . 5247 1 781 . 1 1 92 92 ASN CB C 13 39.045 0.05 . 1 . . . . 87 . . . 5247 1 782 . 1 1 92 92 ASN HB2 H 1 2.333 0.02 . 2 . . . . 87 . . . 5247 1 783 . 1 1 92 92 ASN C C 13 176.509 0.05 . 1 . . . . 87 . . . 5247 1 784 . 1 1 93 93 GLU N N 15 119.486 0.03 . 1 . . . . 88 . . . 5247 1 785 . 1 1 93 93 GLU H H 1 7.771 0.02 . 1 . . . . 88 . . . 5247 1 786 . 1 1 93 93 GLU CA C 13 58.981 0.05 . 1 . . . . 88 . . . 5247 1 787 . 1 1 93 93 GLU HA H 1 3.911 0.02 . 1 . . . . 88 . . . 5247 1 788 . 1 1 93 93 GLU CB C 13 28.817 0.05 . 1 . . . . 88 . . . 5247 1 789 . 1 1 93 93 GLU HB3 H 1 1.940 0.02 . 2 . . . . 88 . . . 5247 1 790 . 1 1 93 93 GLU HB2 H 1 2.058 0.02 . 2 . . . . 88 . . . 5247 1 791 . 1 1 93 93 GLU CG C 13 35.429 0.05 . 1 . . . . 88 . . . 5247 1 792 . 1 1 93 93 GLU HG3 H 1 2.202 0.02 . 2 . . . . 88 . . . 5247 1 793 . 1 1 93 93 GLU HG2 H 1 2.385 0.02 . 2 . . . . 88 . . . 5247 1 794 . 1 1 93 93 GLU C C 13 178.631 0.05 . 1 . . . . 88 . . . 5247 1 795 . 1 1 94 94 PHE N N 15 118.021 0.03 . 1 . . . . 89 . . . 5247 1 796 . 1 1 94 94 PHE H H 1 7.529 0.02 . 1 . . . . 89 . . . 5247 1 797 . 1 1 94 94 PHE CA C 13 59.265 0.05 . 1 . . . . 89 . . . 5247 1 798 . 1 1 94 94 PHE HA H 1 4.412 0.02 . 1 . . . . 89 . . . 5247 1 799 . 1 1 94 94 PHE CB C 13 38.738 0.05 . 1 . . . . 89 . . . 5247 1 800 . 1 1 94 94 PHE HB3 H 1 3.066 0.02 . 2 . . . . 89 . . . 5247 1 801 . 1 1 94 94 PHE HB2 H 1 3.182 0.02 . 2 . . . . 89 . . . 5247 1 802 . 1 1 94 94 PHE C C 13 177.130 0.05 . 1 . . . . 89 . . . 5247 1 803 . 1 1 95 95 PHE N N 15 121.175 0.03 . 1 . . . . 90 . . . 5247 1 804 . 1 1 95 95 PHE H H 1 7.797 0.02 . 1 . . . . 90 . . . 5247 1 805 . 1 1 95 95 PHE CA C 13 60.473 0.05 . 1 . . . . 90 . . . 5247 1 806 . 1 1 95 95 PHE HA H 1 4.036 0.02 . 1 . . . . 90 . . . 5247 1 807 . 1 1 95 95 PHE CB C 13 39.692 0.05 . 1 . . . . 90 . . . 5247 1 808 . 1 1 95 95 PHE HB3 H 1 2.858 0.02 . 2 . . . . 90 . . . 5247 1 809 . 1 1 95 95 PHE HB2 H 1 2.978 0.02 . 2 . . . . 90 . . . 5247 1 810 . 1 1 95 95 PHE C C 13 176.835 0.05 . 1 . . . . 90 . . . 5247 1 811 . 1 1 96 96 GLU N N 15 118.903 0.03 . 1 . . . . 91 . . . 5247 1 812 . 1 1 96 96 GLU H H 1 7.996 0.02 . 1 . . . . 91 . . . 5247 1 813 . 1 1 96 96 GLU CA C 13 57.131 0.05 . 1 . . . . 91 . . . 5247 1 814 . 1 1 96 96 GLU HA H 1 3.922 0.02 . 1 . . . . 91 . . . 5247 1 815 . 1 1 96 96 GLU CB C 13 29.788 0.05 . 1 . . . . 91 . . . 5247 1 816 . 1 1 96 96 GLU HB3 H 1 1.820 0.02 . 2 . . . . 91 . . . 5247 1 817 . 1 1 96 96 GLU HB2 H 1 1.875 0.02 . 2 . . . . 91 . . . 5247 1 818 . 1 1 96 96 GLU CG C 13 35.784 0.05 . 1 . . . . 91 . . . 5247 1 819 . 1 1 96 96 GLU HG3 H 1 2.294 0.02 . 2 . . . . 91 . . . 5247 1 820 . 1 1 96 96 GLU HG2 H 1 2.284 0.02 . 2 . . . . 91 . . . 5247 1 821 . 1 1 96 96 GLU C C 13 176.736 0.05 . 1 . . . . 91 . . . 5247 1 822 . 1 1 97 97 GLY N N 15 107.644 0.03 . 1 . . . . 92 . . . 5247 1 823 . 1 1 97 97 GLY H H 1 7.542 0.02 . 1 . . . . 92 . . . 5247 1 824 . 1 1 97 97 GLY CA C 13 45.398 0.05 . 1 . . . . 92 . . . 5247 1 825 . 1 1 97 97 GLY HA3 H 1 3.863 0.02 . 2 . . . . 92 . . . 5247 1 826 . 1 1 97 97 GLY HA2 H 1 3.862 0.02 . 2 . . . . 92 . . . 5247 1 827 . 1 1 97 97 GLY C C 13 173.653 0.05 . 1 . . . . 92 . . . 5247 1 828 . 1 1 98 98 CYS N N 15 120.294 0.03 . 1 . . . . 93 . . . 5247 1 829 . 1 1 98 98 CYS H H 1 7.945 0.02 . 1 . . . . 93 . . . 5247 1 830 . 1 1 98 98 CYS CA C 13 56.680 0.05 . 1 . . . . 93 . . . 5247 1 831 . 1 1 98 98 CYS HA H 1 4.633 0.02 . 1 . . . . 93 . . . 5247 1 832 . 1 1 98 98 CYS CB C 13 27.632 0.05 . 1 . . . . 93 . . . 5247 1 833 . 1 1 98 98 CYS HB2 H 1 2.796 0.05 . 2 . . . . 93 . . . 5247 1 834 . 1 1 99 99 PRO CA C 13 63.722 0.05 . 1 . . . . 94 . . . 5247 1 835 . 1 1 99 99 PRO HA H 1 4.439 0.02 . 1 . . . . 94 . . . 5247 1 836 . 1 1 99 99 PRO CB C 13 32.070 0.05 . 1 . . . . 94 . . . 5247 1 837 . 1 1 99 99 PRO HB3 H 1 1.941 0.02 . 2 . . . . 94 . . . 5247 1 838 . 1 1 99 99 PRO HB2 H 1 2.290 0.02 . 2 . . . . 94 . . . 5247 1 839 . 1 1 99 99 PRO CG C 13 27.346 0.05 . 1 . . . . 94 . . . 5247 1 840 . 1 1 99 99 PRO HG2 H 1 2.016 0.02 . 2 . . . . 94 . . . 5247 1 841 . 1 1 99 99 PRO CD C 13 51.141 0.05 . 1 . . . . 94 . . . 5247 1 842 . 1 1 99 99 PRO HD2 H 1 3.796 0.02 . 2 . . . . 94 . . . 5247 1 843 . 1 1 99 99 PRO C C 13 176.615 0.05 . 1 . . . . 94 . . . 5247 1 844 . 1 1 100 100 ASP N N 15 120.523 0.03 . 1 . . . . 95 . . . 5247 1 845 . 1 1 100 100 ASP H H 1 8.214 0.02 . 1 . . . . 95 . . . 5247 1 846 . 1 1 100 100 ASP CA C 13 54.593 0.05 . 1 . . . . 95 . . . 5247 1 847 . 1 1 100 100 ASP HA H 1 4.531 0.02 . 1 . . . . 95 . . . 5247 1 848 . 1 1 100 100 ASP CB C 13 41.056 0.05 . 1 . . . . 95 . . . 5247 1 849 . 1 1 100 100 ASP HB3 H 1 2.597 0.02 . 2 . . . . 95 . . . 5247 1 850 . 1 1 100 100 ASP HB2 H 1 2.681 0.02 . 2 . . . . 95 . . . 5247 1 851 . 1 1 100 100 ASP C C 13 176.171 0.05 . 1 . . . . 95 . . . 5247 1 852 . 1 1 101 101 LYS N N 15 121.272 0.03 . 1 . . . . 96 . . . 5247 1 853 . 1 1 101 101 LYS H H 1 8.088 0.02 . 1 . . . . 96 . . . 5247 1 854 . 1 1 101 101 LYS CA C 13 56.236 0.05 . 1 . . . . 96 . . . 5247 1 855 . 1 1 101 101 LYS HA H 1 4.258 0.02 . 1 . . . . 96 . . . 5247 1 856 . 1 1 101 101 LYS CB C 13 33.104 0.05 . 1 . . . . 96 . . . 5247 1 857 . 1 1 101 101 LYS HB3 H 1 1.714 0.02 . 2 . . . . 96 . . . 5247 1 858 . 1 1 101 101 LYS HB2 H 1 1.827 0.02 . 2 . . . . 96 . . . 5247 1 859 . 1 1 101 101 LYS CG C 13 24.781 0.05 . 1 . . . . 96 . . . 5247 1 860 . 1 1 101 101 LYS HG2 H 1 1.372 0.02 . 2 . . . . 96 . . . 5247 1 861 . 1 1 101 101 LYS CD C 13 29.068 0.05 . 1 . . . . 96 . . . 5247 1 862 . 1 1 101 101 LYS HD2 H 1 1.628 0.02 . 2 . . . . 96 . . . 5247 1 863 . 1 1 101 101 LYS CE C 13 42.309 0.05 . 1 . . . . 96 . . . 5247 1 864 . 1 1 101 101 LYS HE3 H 1 2.951 0.02 . 2 . . . . 96 . . . 5247 1 865 . 1 1 101 101 LYS HE2 H 1 2.952 0.02 . 2 . . . . 96 . . . 5247 1 866 . 1 1 101 101 LYS C C 13 176.235 0.05 . 1 . . . . 96 . . . 5247 1 867 . 1 1 102 102 GLU N N 15 122.552 0.03 . 1 . . . . 97 . . . 5247 1 868 . 1 1 102 102 GLU H H 1 8.057 0.02 . 1 . . . . 97 . . . 5247 1 869 . 1 1 102 102 GLU CA C 13 54.279 0.05 . 1 . . . . 97 . . . 5247 1 870 . 1 1 102 102 GLU CB C 13 29.867 0.05 . 1 . . . . 97 . . . 5247 1 871 . 1 1 103 103 PRO CA C 13 62.234 0.05 . 1 . . . . 98 . . . 5247 1 872 . 1 1 103 103 PRO HA H 1 4.788 0.02 . 1 . . . . 98 . . . 5247 1 873 . 1 1 103 103 PRO CB C 13 34.285 0.05 . 1 . . . . 98 . . . 5247 1 874 . 1 1 103 103 PRO HB3 H 1 2.079 0.02 . 2 . . . . 98 . . . 5247 1 875 . 1 1 103 103 PRO HB2 H 1 2.353 0.02 . 2 . . . . 98 . . . 5247 1 876 . 1 1 103 103 PRO CG C 13 24.875 0.05 . 1 . . . . 98 . . . 5247 1 877 . 1 1 103 103 PRO HG3 H 1 1.893 0.02 . 2 . . . . 98 . . . 5247 1 878 . 1 1 103 103 PRO HG2 H 1 1.925 0.02 . 2 . . . . 98 . . . 5247 1 879 . 1 1 103 103 PRO CD C 13 50.228 0.05 . 1 . . . . 98 . . . 5247 1 880 . 1 1 103 103 PRO HD2 H 1 3.535 0.02 . 2 . . . . 98 . . . 5247 1 881 . 1 1 103 103 PRO C C 13 176.192 0.05 . 1 . . . . 98 . . . 5247 1 882 . 1 1 104 104 ARG N N 15 123.284 0.03 . 1 . . . . 99 . . . 5247 1 883 . 1 1 104 104 ARG H H 1 8.415 0.02 . 1 . . . . 99 . . . 5247 1 884 . 1 1 104 104 ARG CA C 13 56.088 0.05 . 1 . . . . 99 . . . 5247 1 885 . 1 1 104 104 ARG HA H 1 4.283 0.02 . 1 . . . . 99 . . . 5247 1 886 . 1 1 104 104 ARG CB C 13 30.997 0.05 . 1 . . . . 99 . . . 5247 1 887 . 1 1 104 104 ARG HB3 H 1 1.745 0.02 . 2 . . . . 99 . . . 5247 1 888 . 1 1 104 104 ARG HB2 H 1 1.816 0.02 . 2 . . . . 99 . . . 5247 1 889 . 1 1 104 104 ARG CG C 13 27.233 0.05 . 1 . . . . 99 . . . 5247 1 890 . 1 1 104 104 ARG HG2 H 1 1.631 0.02 . 2 . . . . 99 . . . 5247 1 891 . 1 1 104 104 ARG CD C 13 43.468 0.05 . 1 . . . . 99 . . . 5247 1 892 . 1 1 104 104 ARG HD3 H 1 3.182 0.02 . 1 . . . . 99 . . . 5247 1 893 . 1 1 104 104 ARG HD2 H 1 3.182 0.02 . 1 . . . . 99 . . . 5247 1 894 . 1 1 104 104 ARG C C 13 176.217 0.05 . 1 . . . . 99 . . . 5247 1 895 . 1 1 105 105 LYS N N 15 123.972 0.03 . 1 . . . . 100 . . . 5247 1 896 . 1 1 105 105 LYS H H 1 8.217 0.02 . 1 . . . . 100 . . . 5247 1 897 . 1 1 105 105 LYS CA C 13 56.416 0.05 . 1 . . . . 100 . . . 5247 1 898 . 1 1 105 105 LYS HA H 1 4.296 0.02 . 1 . . . . 100 . . . 5247 1 899 . 1 1 105 105 LYS CB C 13 33.258 0.05 . 1 . . . . 100 . . . 5247 1 900 . 1 1 105 105 LYS HB3 H 1 1.720 0.02 . 2 . . . . 100 . . . 5247 1 901 . 1 1 105 105 LYS HB2 H 1 1.831 0.02 . 2 . . . . 100 . . . 5247 1 902 . 1 1 105 105 LYS CG C 13 24.743 0.05 . 1 . . . . 100 . . . 5247 1 903 . 1 1 105 105 LYS HG2 H 1 1.423 0.02 . 2 . . . . 100 . . . 5247 1 904 . 1 1 105 105 LYS CD C 13 29.182 0.05 . 1 . . . . 100 . . . 5247 1 905 . 1 1 105 105 LYS HD2 H 1 1.666 0.02 . 2 . . . . 100 . . . 5247 1 906 . 1 1 105 105 LYS CE C 13 42.297 0.05 . 1 . . . . 100 . . . 5247 1 907 . 1 1 105 105 LYS HE3 H 1 2.982 0.02 . 1 . . . . 100 . . . 5247 1 908 . 1 1 105 105 LYS HE2 H 1 2.982 0.02 . 1 . . . . 100 . . . 5247 1 909 . 1 1 105 105 LYS C C 13 175.496 0.05 . 1 . . . . 100 . . . 5247 1 910 . 1 1 106 106 LYS N N 15 128.614 0.03 . 1 . . . . 101 . . . 5247 1 911 . 1 1 106 106 LYS H H 1 7.856 0.02 . 1 . . . . 101 . . . 5247 1 912 . 1 1 106 106 LYS CA C 13 57.825 0.05 . 1 . . . . 101 . . . 5247 1 913 . 1 1 106 106 LYS CB C 13 34.354 0.05 . 1 . . . . 101 . . . 5247 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5247 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts due to different conformers.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5247 2 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 3 3 GLY N N 15 111.090 0.03 . 1 . . . . -3 . . . 5247 2 2 . 1 1 3 3 GLY H H 1 8.580 0.02 . 1 . . . . -3 . . . 5247 2 3 . 1 1 3 3 GLY CA C 13 45.451 0.05 . 1 . . . . -3 . . . 5247 2 4 . 1 1 3 3 GLY HA3 H 1 3.982 0.02 . 1 . . . . -3 . . . 5247 2 5 . 1 1 3 3 GLY HA2 H 1 3.982 0.02 . 1 . . . . -3 . . . 5247 2 6 . 1 1 3 3 GLY C C 13 174.345 0.05 . 1 . . . . -3 . . . 5247 2 7 . 1 1 4 4 SER N N 15 116.174 0.03 . 1 . . . . -2 . . . 5247 2 8 . 1 1 4 4 SER H H 1 8.064 0.02 . 1 . . . . -2 . . . 5247 2 9 . 1 1 4 4 SER CA C 13 58.341 0.05 . 1 . . . . -2 . . . 5247 2 10 . 1 1 4 4 SER HA H 1 4.443 0.02 . 1 . . . . -2 . . . 5247 2 11 . 1 1 4 4 SER CB C 13 63.932 0.05 . 1 . . . . -2 . . . 5247 2 12 . 1 1 4 4 SER HB2 H 1 3.874 0.02 . 2 . . . . -2 . . . 5247 2 13 . 1 1 4 4 SER C C 13 174.417 0.05 . 1 . . . . -2 . . . 5247 2 14 . 1 1 5 5 ALA N N 15 126.376 0.03 . 1 . . . . -1 . . . 5247 2 15 . 1 1 5 5 ALA H H 1 8.285 0.02 . 1 . . . . -1 . . . 5247 2 16 . 1 1 5 5 ALA C C 13 177.595 0.05 . 1 . . . . -1 . . . 5247 2 17 . 1 1 6 6 MET N N 15 119.553 0.03 . 1 . . . . 1 . . . 5247 2 18 . 1 1 6 6 MET H H 1 8.130 0.02 . 1 . . . . 1 . . . 5247 2 19 . 1 1 6 6 MET CA C 13 55.304 0.05 . 1 . . . . 1 . . . 5247 2 20 . 1 1 6 6 MET HA H 1 4.447 0.02 . 1 . . . . 1 . . . 5247 2 21 . 1 1 6 6 MET CB C 13 33.092 0.05 . 1 . . . . 1 . . . 5247 2 22 . 1 1 6 6 MET HB3 H 1 1.984 0.02 . 2 . . . . 1 . . . 5247 2 23 . 1 1 6 6 MET HB2 H 1 2.087 0.02 . 2 . . . . 1 . . . 5247 2 24 . 1 1 6 6 MET CG C 13 32.204 0.05 . 1 . . . . 1 . . . 5247 2 25 . 1 1 6 6 MET HG3 H 1 2.431 0.02 . 2 . . . . 1 . . . 5247 2 26 . 1 1 6 6 MET HG2 H 1 2.572 0.02 . 2 . . . . 1 . . . 5247 2 27 . 1 1 6 6 MET C C 13 175.725 0.05 . 1 . . . . 1 . . . 5247 2 28 . 1 1 7 7 ALA N N 15 125.971 0.03 . 1 . . . . 2 . . . 5247 2 29 . 1 1 7 7 ALA H H 1 8.131 0.02 . 1 . . . . 2 . . . 5247 2 30 . 1 1 7 7 ALA C C 13 177.597 0.05 . 1 . . . . 2 . . . 5247 2 31 . 1 1 8 8 ARG N N 15 121.884 0.03 . 1 . . . . 3 . . . 5247 2 32 . 1 1 8 8 ARG H H 1 8.776 0.02 . 1 . . . . 3 . . . 5247 2 33 . 1 1 103 103 PRO CA C 13 63.270 0.05 . 1 . . . . 98 . . . 5247 2 34 . 1 1 103 103 PRO HA H 1 4.393 0.02 . 1 . . . . 98 . . . 5247 2 35 . 1 1 103 103 PRO CB C 13 32.117 0.05 . 1 . . . . 98 . . . 5247 2 36 . 1 1 103 103 PRO HB3 H 1 1.868 0.02 . 2 . . . . 98 . . . 5247 2 37 . 1 1 103 103 PRO HB2 H 1 2.246 0.02 . 2 . . . . 98 . . . 5247 2 38 . 1 1 103 103 PRO CG C 13 27.456 0.05 . 1 . . . . 98 . . . 5247 2 39 . 1 1 103 103 PRO HG2 H 1 1.989 0.02 . 2 . . . . 98 . . . 5247 2 40 . 1 1 103 103 PRO CD C 13 50.741 0.05 . 1 . . . . 98 . . . 5247 2 41 . 1 1 103 103 PRO HD3 H 1 3.656 0.02 . 2 . . . . 98 . . . 5247 2 42 . 1 1 103 103 PRO HD2 H 1 3.768 0.02 . 2 . . . . 98 . . . 5247 2 43 . 1 1 103 103 PRO C C 13 176.829 0.05 . 1 . . . . 98 . . . 5247 2 44 . 1 1 104 104 ARG N N 15 121.684 0.03 . 1 . . . . 99 . . . 5247 2 45 . 1 1 104 104 ARG H H 1 8.253 0.02 . 1 . . . . 99 . . . 5247 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5247 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts due to different conformers.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5247 3 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 6 6 MET N N 15 119.100 0.03 . 1 . . . . 1 . . . 5247 3 2 . 1 1 6 6 MET H H 1 8.322 0.02 . 1 . . . . 1 . . . 5247 3 stop_ save_ save_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5247 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts due to different conformers.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5247 4 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 6 6 MET N N 15 118.973 0.03 . 1 . . . . 1 . . . 5247 4 2 . 1 1 6 6 MET H H 1 8.273 0.02 . 1 . . . . 1 . . . 5247 4 stop_ save_