data_17262 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17262 _Entry.Title ; SOLUTION STRUCTURE OF CALCIUM BOUND S100A16 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-22 _Entry.Accession_date 2010-10-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Elena Babini . . . 17262 2 Ivano Bertini . . . 17262 3 Valentina Borsi . . . 17262 4 Vito Calderone . . . 17262 5 Xiaoyu Hu . . . 17262 6 Claudio Luchinat . . . 17262 7 Giacomo Parigi . . . 17262 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 17262 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Ca(II)S100A16 . 17262 'EF-hand protein' . 17262 'METAL BINDING PROTEIN' . 17262 'S100 protein' . 17262 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17262 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 408 17262 '15N chemical shifts' 112 17262 '1H chemical shifts' 446 17262 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 2 . . 2011-02-03 2010-10-22 update BMRB 'update entry release' 17262 1 . . 2010-11-15 2010-10-22 original author 'original release' 17262 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17261 'APO S100A16' 17262 PDB 2L51 'BMRB Entry Tracking System' 17262 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17262 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21046186 _Citation.Full_citation . _Citation.Title 'Structural characterization of human S100A16, a low-affinity calcium binder.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Citation.Journal_volume 16 _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 243 _Citation.Page_last 256 _Citation.Year 2011 _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 Elena Babini . . . 17262 1 2 Ivano Bertini . . . 17262 1 3 Valentina Borsi . . . 17262 1 4 Vito Calderone . . . 17262 1 5 Xiaoyu Hu . . . 17262 1 6 Claudio Luchinat . . . 17262 1 7 Giacomo Parigi . . . 17262 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17262 _Assembly.ID 1 _Assembly.Name 'Calcium bound S100A16' _Assembly.BMRB_code . _Assembly.Number_of_components 6 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1_1 1 $S100A16 A . yes native no no . . . 17262 1 2 entity_1_2 1 $S100A16 B . yes native no no . . . 17262 1 3 'CALCIUM ION_1' 2 $CA C . no native no no . . . 17262 1 4 'CALCIUM ION_2' 2 $CA D . no native no no . . . 17262 1 5 'CALCIUM ION_3' 2 $CA E . no native no no . . . 17262 1 6 'CALCIUM ION_4' 2 $CA F . no native no no . . . 17262 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A16 _Entity.Sf_category entity _Entity.Sf_framecode S100A16 _Entity.Entry_ID 17262 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A16 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDCYTELEKAVIVLVENFYK YVSKYSLVKNKISKSSFREM LQKELNHMLSDTGNRKAADK LIQNLDANHDGRISFDEYWT LIGGITGPIAKLIHEQEQQS SS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 102 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11686.296 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17261 . entity . . . . . 100.00 102 100.00 100.00 5.29e-68 . . . . 17262 1 2 no PDB 2L50 . "Solution Structure Of Apo S100a16" . . . . . 100.00 102 100.00 100.00 5.29e-68 . . . . 17262 1 3 no PDB 2L51 . "Solution Structure Of Calcium Bound S100a16" . . . . . 100.00 102 100.00 100.00 5.29e-68 . . . . 17262 1 4 no PDB 3NXA . "X-Ray Structure Of The Apo Form Of Human S100a16" . . . . . 98.04 100 100.00 100.00 1.04e-66 . . . . 17262 1 5 no DBJ BAF83493 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 6 no EMBL CAE51865 . "S100A16 protein [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 7 no GB AAH10541 . "S100 calcium binding protein A16 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 8 no GB AAH19099 . "S100 calcium binding protein A16 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 9 no GB AAH95462 . "S100A16 protein [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 10 no GB AAP46152 . "S100F [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 11 no GB AAW88319 . "aging-associated protein 13 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 12 no REF NP_001303936 . "protein S100-A16 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 13 no REF NP_001303937 . "protein S100-A16 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 14 no REF NP_525127 . "protein S100-A16 [Homo sapiens]" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 1 15 no REF XP_001103071 . "PREDICTED: protein S100-A16-like, partial [Macaca mulatta]" . . . . . 67.65 69 98.55 98.55 1.59e-41 . . . . 17262 1 16 no REF XP_002760028 . "PREDICTED: protein S100-A16 isoform X2 [Callithrix jacchus]" . . . . . 100.00 170 97.06 98.04 6.54e-65 . . . . 17262 1 17 no SP Q96FQ6 . "RecName: Full=Protein S100-A16; AltName: Full=Aging-associated gene 13 protein; AltName: Full=Protein S100-F; AltName: Full=S10" . . . . . 100.00 103 100.00 100.00 5.11e-68 . . . . 17262 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 2 SER . 17262 1 2 3 ASP . 17262 1 3 4 CYS . 17262 1 4 5 TYR . 17262 1 5 6 THR . 17262 1 6 7 GLU . 17262 1 7 8 LEU . 17262 1 8 9 GLU . 17262 1 9 10 LYS . 17262 1 10 11 ALA . 17262 1 11 12 VAL . 17262 1 12 13 ILE . 17262 1 13 14 VAL . 17262 1 14 15 LEU . 17262 1 15 16 VAL . 17262 1 16 17 GLU . 17262 1 17 18 ASN . 17262 1 18 19 PHE . 17262 1 19 20 TYR . 17262 1 20 21 LYS . 17262 1 21 22 TYR . 17262 1 22 23 VAL . 17262 1 23 24 SER . 17262 1 24 25 LYS . 17262 1 25 26 TYR . 17262 1 26 27 SER . 17262 1 27 28 LEU . 17262 1 28 29 VAL . 17262 1 29 30 LYS . 17262 1 30 31 ASN . 17262 1 31 32 LYS . 17262 1 32 33 ILE . 17262 1 33 34 SER . 17262 1 34 35 LYS . 17262 1 35 36 SER . 17262 1 36 37 SER . 17262 1 37 38 PHE . 17262 1 38 39 ARG . 17262 1 39 40 GLU . 17262 1 40 41 MET . 17262 1 41 42 LEU . 17262 1 42 43 GLN . 17262 1 43 44 LYS . 17262 1 44 45 GLU . 17262 1 45 46 LEU . 17262 1 46 47 ASN . 17262 1 47 48 HIS . 17262 1 48 49 MET . 17262 1 49 50 LEU . 17262 1 50 51 SER . 17262 1 51 52 ASP . 17262 1 52 53 THR . 17262 1 53 54 GLY . 17262 1 54 55 ASN . 17262 1 55 56 ARG . 17262 1 56 57 LYS . 17262 1 57 58 ALA . 17262 1 58 59 ALA . 17262 1 59 60 ASP . 17262 1 60 61 LYS . 17262 1 61 62 LEU . 17262 1 62 63 ILE . 17262 1 63 64 GLN . 17262 1 64 65 ASN . 17262 1 65 66 LEU . 17262 1 66 67 ASP . 17262 1 67 68 ALA . 17262 1 68 69 ASN . 17262 1 69 70 HIS . 17262 1 70 71 ASP . 17262 1 71 72 GLY . 17262 1 72 73 ARG . 17262 1 73 74 ILE . 17262 1 74 75 SER . 17262 1 75 76 PHE . 17262 1 76 77 ASP . 17262 1 77 78 GLU . 17262 1 78 79 TYR . 17262 1 79 80 TRP . 17262 1 80 81 THR . 17262 1 81 82 LEU . 17262 1 82 83 ILE . 17262 1 83 84 GLY . 17262 1 84 85 GLY . 17262 1 85 86 ILE . 17262 1 86 87 THR . 17262 1 87 88 GLY . 17262 1 88 89 PRO . 17262 1 89 90 ILE . 17262 1 90 91 ALA . 17262 1 91 92 LYS . 17262 1 92 93 LEU . 17262 1 93 94 ILE . 17262 1 94 95 HIS . 17262 1 95 96 GLU . 17262 1 96 97 GLN . 17262 1 97 98 GLU . 17262 1 98 99 GLN . 17262 1 99 100 GLN . 17262 1 100 101 SER . 17262 1 101 102 SER . 17262 1 102 103 SER . 17262 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 . SER 1 1 17262 1 . ASP 2 2 17262 1 . CYS 3 3 17262 1 . TYR 4 4 17262 1 . THR 5 5 17262 1 . GLU 6 6 17262 1 . LEU 7 7 17262 1 . GLU 8 8 17262 1 . LYS 9 9 17262 1 . ALA 10 10 17262 1 . VAL 11 11 17262 1 . ILE 12 12 17262 1 . VAL 13 13 17262 1 . LEU 14 14 17262 1 . VAL 15 15 17262 1 . GLU 16 16 17262 1 . ASN 17 17 17262 1 . PHE 18 18 17262 1 . TYR 19 19 17262 1 . LYS 20 20 17262 1 . TYR 21 21 17262 1 . VAL 22 22 17262 1 . SER 23 23 17262 1 . LYS 24 24 17262 1 . TYR 25 25 17262 1 . SER 26 26 17262 1 . LEU 27 27 17262 1 . VAL 28 28 17262 1 . LYS 29 29 17262 1 . ASN 30 30 17262 1 . LYS 31 31 17262 1 . ILE 32 32 17262 1 . SER 33 33 17262 1 . LYS 34 34 17262 1 . SER 35 35 17262 1 . SER 36 36 17262 1 . PHE 37 37 17262 1 . ARG 38 38 17262 1 . GLU 39 39 17262 1 . MET 40 40 17262 1 . LEU 41 41 17262 1 . GLN 42 42 17262 1 . LYS 43 43 17262 1 . GLU 44 44 17262 1 . LEU 45 45 17262 1 . ASN 46 46 17262 1 . HIS 47 47 17262 1 . MET 48 48 17262 1 . LEU 49 49 17262 1 . SER 50 50 17262 1 . ASP 51 51 17262 1 . THR 52 52 17262 1 . GLY 53 53 17262 1 . ASN 54 54 17262 1 . ARG 55 55 17262 1 . LYS 56 56 17262 1 . ALA 57 57 17262 1 . ALA 58 58 17262 1 . ASP 59 59 17262 1 . LYS 60 60 17262 1 . LEU 61 61 17262 1 . ILE 62 62 17262 1 . GLN 63 63 17262 1 . ASN 64 64 17262 1 . LEU 65 65 17262 1 . ASP 66 66 17262 1 . ALA 67 67 17262 1 . ASN 68 68 17262 1 . HIS 69 69 17262 1 . ASP 70 70 17262 1 . GLY 71 71 17262 1 . ARG 72 72 17262 1 . ILE 73 73 17262 1 . SER 74 74 17262 1 . PHE 75 75 17262 1 . ASP 76 76 17262 1 . GLU 77 77 17262 1 . TYR 78 78 17262 1 . TRP 79 79 17262 1 . THR 80 80 17262 1 . LEU 81 81 17262 1 . ILE 82 82 17262 1 . GLY 83 83 17262 1 . GLY 84 84 17262 1 . ILE 85 85 17262 1 . THR 86 86 17262 1 . GLY 87 87 17262 1 . PRO 88 88 17262 1 . ILE 89 89 17262 1 . ALA 90 90 17262 1 . LYS 91 91 17262 1 . LEU 92 92 17262 1 . ILE 93 93 17262 1 . HIS 94 94 17262 1 . GLU 95 95 17262 1 . GLN 96 96 17262 1 . GLU 97 97 17262 1 . GLN 98 98 17262 1 . GLN 99 99 17262 1 . SER 100 100 17262 1 . SER 101 101 17262 1 . SER 102 102 17262 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 17262 _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 no _Entity.Thiol_state 'not present' _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 . 17262 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 17262 _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 $S100A16 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17262 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 17262 _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 $S100A16 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET21a . . . . . . 17262 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 17262 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 no _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 Tue Jun 9 13:21:54 2009 ; _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 BHPQYMZQTOCNFJ-UHFFFAOYAP InChIKey InChI 1.02b 17262 CA [Ca++] SMILES CACTVS 3.341 17262 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 17262 CA [Ca+2] SMILES ACDLabs 10.04 17262 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 17262 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17262 CA InChI=1/Ca/q+2 InChI InChI 1.02b 17262 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 17262 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17262 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17262 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C15N_Ca_II_S100A16 _Sample.Sf_category sample _Sample.Sf_framecode 13C15N_Ca_II_S100A16 _Sample.Entry_ID 17262 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A16 '[U-100% 13C; U-100% 15N]' . . 1 $S100A16 . . 0.8 . . mM . . . . 17262 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17262 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17262 1 4 'Ca ions' 'natural abundance' . . . . . . 10 . . mM . . . . 17262 1 5 KCl 'natural abundance' . . . . . . 200 . . mM . . . . 17262 1 stop_ save_ save_15N_Ca_II_S100A16 _Sample.Sf_category sample _Sample.Sf_framecode 15N_Ca_II_S100A16 _Sample.Entry_ID 17262 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100A16 '[U-100% 15N]' . . 1 $S100A16 . . 0.8 . . mM . . . . 17262 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17262 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17262 2 4 'Ca ions' 'natural abundance' . . . . . . 10 . . mM . . . . 17262 2 5 KCl 'natural abundance' . . . . . . 200 . . mM . . . . 17262 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17262 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 17262 1 pH 5.5 . pH 17262 1 pressure 1 . atm 17262 1 temperature 298 . K 17262 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17262 _Software.ID 1 _Software.Name AMBER _Software.Version 10.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17262 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17262 1 'structure solution' 17262 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17262 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17262 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17262 2 'structure solution' 17262 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17262 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17262 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17262 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17262 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17262 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17262 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17262 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17262 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17262 5 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17262 _Software.ID 6 _Software.Name TOPSPIN _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17262 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17262 6 processing 17262 6 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17262 _Software.ID 7 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17262 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17262 7 'peak picking' 17262 7 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 17262 _Software.ID 8 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17262 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17262 8 'data analysis' 17262 8 'peak picking' 17262 8 stop_ save_ save_WhatIF _Software.Sf_category software _Software.Sf_framecode WhatIF _Software.Entry_ID 17262 _Software.ID 9 _Software.Name WhatIF _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Vriend . . 17262 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17262 9 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17262 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17262 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 17262 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17262 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 17262 1 2 spectrometer_2 Bruker Avance . 700 . . . 17262 1 3 spectrometer_3 Bruker Avance . 900 . . . 17262 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 17262 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 5 '3D HNCO' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 6 '3D HNCA' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 7 '3D HNCACB' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 9 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 11 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $13C15N_Ca_II_S100A16 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17262 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 17262 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methyl carbon' . . . . ppm 69.4 external direct 1.0 . . . . . . . . . 17262 1 H 1 TMS 'methyl protons' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 17262 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17262 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17262 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17262 1 2 '2D 1H-13C HSQC' . . . 17262 1 4 '3D CBCA(CO)NH' . . . 17262 1 5 '3D HNCO' . . . 17262 1 6 '3D HNCA' . . . 17262 1 7 '3D HNCACB' . . . 17262 1 8 '3D HBHA(CO)NH' . . . 17262 1 9 '3D HCCH-TOCSY' . . . 17262 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.05 0.02 . 1 . . . . 2 SER HA . 17262 1 2 . 1 1 1 1 SER C C 13 168.1 0.3 . 1 . . . . 2 SER C . 17262 1 3 . 1 1 1 1 SER CA C 13 54.8 0.3 . 1 . . . . 2 SER CA . 17262 1 4 . 1 1 1 1 SER CB C 13 60.3 0.3 . 1 . . . . 2 SER CB . 17262 1 5 . 1 1 2 2 ASP H H 1 8.64 0.02 . 1 . . . . 3 ASP H . 17262 1 6 . 1 1 2 2 ASP HA H 1 4.56 0.02 . 1 . . . . 3 ASP HA . 17262 1 7 . 1 1 2 2 ASP C C 13 172.7 0.3 . 1 . . . . 3 ASP C . 17262 1 8 . 1 1 2 2 ASP CA C 13 51.8 0.3 . 1 . . . . 3 ASP CA . 17262 1 9 . 1 1 2 2 ASP CB C 13 38.7 0.3 . 1 . . . . 3 ASP CB . 17262 1 10 . 1 1 2 2 ASP N N 15 121.7 0.3 . 1 . . . . 3 ASP N . 17262 1 11 . 1 1 3 3 CYS H H 1 8.03 0.02 . 1 . . . . 4 CYS H . 17262 1 12 . 1 1 3 3 CYS HA H 1 4.28 0.02 . 1 . . . . 4 CYS HA . 17262 1 13 . 1 1 3 3 CYS HB2 H 1 2.68 0.02 . 2 . . . . 4 CYS HB2 . 17262 1 14 . 1 1 3 3 CYS HB3 H 1 2.66 0.02 . 2 . . . . 4 CYS HB3 . 17262 1 15 . 1 1 3 3 CYS C C 13 171.0 0.3 . 1 . . . . 4 CYS C . 17262 1 16 . 1 1 3 3 CYS CA C 13 55.1 0.3 . 1 . . . . 4 CYS CA . 17262 1 17 . 1 1 3 3 CYS CB C 13 25.3 0.3 . 1 . . . . 4 CYS CB . 17262 1 18 . 1 1 3 3 CYS N N 15 118.1 0.3 . 1 . . . . 4 CYS N . 17262 1 19 . 1 1 4 4 TYR H H 1 7.80 0.02 . 1 . . . . 5 TYR H . 17262 1 20 . 1 1 4 4 TYR HA H 1 4.56 0.02 . 1 . . . . 5 TYR HA . 17262 1 21 . 1 1 4 4 TYR HB2 H 1 3.27 0.02 . 2 . . . . 5 TYR HB2 . 17262 1 22 . 1 1 4 4 TYR HB3 H 1 2.60 0.02 . 2 . . . . 5 TYR HB3 . 17262 1 23 . 1 1 4 4 TYR C C 13 174.5 0.3 . 1 . . . . 5 TYR C . 17262 1 24 . 1 1 4 4 TYR CA C 13 55.1 0.3 . 1 . . . . 5 TYR CA . 17262 1 25 . 1 1 4 4 TYR CB C 13 36.8 0.3 . 1 . . . . 5 TYR CB . 17262 1 26 . 1 1 4 4 TYR N N 15 120.8 0.3 . 1 . . . . 5 TYR N . 17262 1 27 . 1 1 5 5 THR H H 1 9.83 0.02 . 1 . . . . 6 THR H . 17262 1 28 . 1 1 5 5 THR HA H 1 4.48 0.02 . 1 . . . . 6 THR HA . 17262 1 29 . 1 1 5 5 THR HB H 1 5.04 0.02 . 1 . . . . 6 THR HB . 17262 1 30 . 1 1 5 5 THR C C 13 172.4 0.3 . 1 . . . . 6 THR C . 17262 1 31 . 1 1 5 5 THR CA C 13 58.9 0.3 . 1 . . . . 6 THR CA . 17262 1 32 . 1 1 5 5 THR CB C 13 68.9 0.3 . 1 . . . . 6 THR CB . 17262 1 33 . 1 1 5 5 THR CG2 C 13 19.0 0.3 . 1 . . . . 6 THR CG2 . 17262 1 34 . 1 1 5 5 THR N N 15 113.4 0.3 . 1 . . . . 6 THR N . 17262 1 35 . 1 1 6 6 GLU H H 1 9.06 0.02 . 1 . . . . 7 GLU H . 17262 1 36 . 1 1 6 6 GLU HA H 1 3.97 0.02 . 1 . . . . 7 GLU HA . 17262 1 37 . 1 1 6 6 GLU HG2 H 1 2.45 0.02 . 2 . . . . 7 GLU HG2 . 17262 1 38 . 1 1 6 6 GLU HG3 H 1 2.39 0.02 . 2 . . . . 7 GLU HG3 . 17262 1 39 . 1 1 6 6 GLU C C 13 176.9 0.3 . 1 . . . . 7 GLU C . 17262 1 40 . 1 1 6 6 GLU CA C 13 56.9 0.3 . 1 . . . . 7 GLU CA . 17262 1 41 . 1 1 6 6 GLU CB C 13 26.4 0.3 . 1 . . . . 7 GLU CB . 17262 1 42 . 1 1 6 6 GLU CG C 13 34.1 0.3 . 1 . . . . 7 GLU CG . 17262 1 43 . 1 1 6 6 GLU N N 15 119.7 0.3 . 1 . . . . 7 GLU N . 17262 1 44 . 1 1 7 7 LEU H H 1 8.89 0.02 . 1 . . . . 8 LEU H . 17262 1 45 . 1 1 7 7 LEU HA H 1 4.07 0.02 . 1 . . . . 8 LEU HA . 17262 1 46 . 1 1 7 7 LEU HB2 H 1 1.85 0.02 . 2 . . . . 8 LEU HB2 . 17262 1 47 . 1 1 7 7 LEU HB3 H 1 1.64 0.02 . 2 . . . . 8 LEU HB3 . 17262 1 48 . 1 1 7 7 LEU HG H 1 1.54 0.02 . 1 . . . . 8 LEU HG . 17262 1 49 . 1 1 7 7 LEU C C 13 175.7 0.3 . 1 . . . . 8 LEU C . 17262 1 50 . 1 1 7 7 LEU CA C 13 55.6 0.3 . 1 . . . . 8 LEU CA . 17262 1 51 . 1 1 7 7 LEU CB C 13 39.2 0.3 . 1 . . . . 8 LEU CB . 17262 1 52 . 1 1 7 7 LEU CD1 C 13 23.4 0.3 . 1 . . . . 8 LEU CD1 . 17262 1 53 . 1 1 7 7 LEU CD2 C 13 21.8 0.3 . 1 . . . . 8 LEU CD2 . 17262 1 54 . 1 1 7 7 LEU CG C 13 24.5 0.3 . 1 . . . . 8 LEU CG . 17262 1 55 . 1 1 7 7 LEU N N 15 121.1 0.3 . 1 . . . . 8 LEU N . 17262 1 56 . 1 1 8 8 GLU H H 1 8.02 0.02 . 1 . . . . 9 GLU H . 17262 1 57 . 1 1 8 8 GLU HA H 1 3.58 0.02 . 1 . . . . 9 GLU HA . 17262 1 58 . 1 1 8 8 GLU HB2 H 1 2.60 0.02 . 2 . . . . 9 GLU HB2 . 17262 1 59 . 1 1 8 8 GLU HB3 H 1 1.66 0.02 . 2 . . . . 9 GLU HB3 . 17262 1 60 . 1 1 8 8 GLU HG2 H 1 3.22 0.02 . 2 . . . . 9 GLU HG2 . 17262 1 61 . 1 1 8 8 GLU HG3 H 1 2.34 0.02 . 2 . . . . 9 GLU HG3 . 17262 1 62 . 1 1 8 8 GLU C C 13 176.0 0.3 . 1 . . . . 9 GLU C . 17262 1 63 . 1 1 8 8 GLU CA C 13 57.4 0.3 . 1 . . . . 9 GLU CA . 17262 1 64 . 1 1 8 8 GLU CB C 13 27.2 0.3 . 1 . . . . 9 GLU CB . 17262 1 65 . 1 1 8 8 GLU CG C 13 36.9 0.3 . 1 . . . . 9 GLU CG . 17262 1 66 . 1 1 8 8 GLU N N 15 118.3 0.3 . 1 . . . . 9 GLU N . 17262 1 67 . 1 1 9 9 LYS H H 1 8.71 0.02 . 1 . . . . 10 LYS H . 17262 1 68 . 1 1 9 9 LYS HA H 1 3.73 0.02 . 1 . . . . 10 LYS HA . 17262 1 69 . 1 1 9 9 LYS HB2 H 1 1.92 0.02 . 2 . . . . 10 LYS HB2 . 17262 1 70 . 1 1 9 9 LYS HB3 H 1 1.81 0.02 . 2 . . . . 10 LYS HB3 . 17262 1 71 . 1 1 9 9 LYS HD2 H 1 1.66 0.02 . 2 . . . . 10 LYS HD2 . 17262 1 72 . 1 1 9 9 LYS HD3 H 1 1.60 0.02 . 2 . . . . 10 LYS HD3 . 17262 1 73 . 1 1 9 9 LYS C C 13 176.3 0.3 . 1 . . . . 10 LYS C . 17262 1 74 . 1 1 9 9 LYS CA C 13 58.0 0.3 . 1 . . . . 10 LYS CA . 17262 1 75 . 1 1 9 9 LYS CB C 13 29.7 0.3 . 1 . . . . 10 LYS CB . 17262 1 76 . 1 1 9 9 LYS CD C 13 27.2 0.3 . 1 . . . . 10 LYS CD . 17262 1 77 . 1 1 9 9 LYS CE C 13 39.5 0.3 . 1 . . . . 10 LYS CE . 17262 1 78 . 1 1 9 9 LYS CG C 13 24.1 0.3 . 1 . . . . 10 LYS CG . 17262 1 79 . 1 1 9 9 LYS N N 15 116.3 0.3 . 1 . . . . 10 LYS N . 17262 1 80 . 1 1 10 10 ALA H H 1 7.94 0.02 . 1 . . . . 11 ALA H . 17262 1 81 . 1 1 10 10 ALA HA H 1 4.20 0.02 . 1 . . . . 11 ALA HA . 17262 1 82 . 1 1 10 10 ALA HB1 H 1 1.71 0.02 . 1 . . . . 11 ALA QB . 17262 1 83 . 1 1 10 10 ALA HB2 H 1 1.71 0.02 . 1 . . . . 11 ALA QB . 17262 1 84 . 1 1 10 10 ALA HB3 H 1 1.71 0.02 . 1 . . . . 11 ALA QB . 17262 1 85 . 1 1 10 10 ALA C C 13 176.7 0.3 . 1 . . . . 11 ALA C . 17262 1 86 . 1 1 10 10 ALA CA C 13 53.1 0.3 . 1 . . . . 11 ALA CA . 17262 1 87 . 1 1 10 10 ALA CB C 13 15.9 0.3 . 1 . . . . 11 ALA CB . 17262 1 88 . 1 1 10 10 ALA N N 15 122.7 0.3 . 1 . . . . 11 ALA N . 17262 1 89 . 1 1 11 11 VAL H H 1 8.20 0.02 . 1 . . . . 12 VAL H . 17262 1 90 . 1 1 11 11 VAL HA H 1 3.53 0.02 . 1 . . . . 12 VAL HA . 17262 1 91 . 1 1 11 11 VAL HB H 1 2.20 0.02 . 1 . . . . 12 VAL HB . 17262 1 92 . 1 1 11 11 VAL CA C 13 65.7 0.3 . 1 . . . . 12 VAL CA . 17262 1 93 . 1 1 11 11 VAL CB C 13 28.9 0.3 . 1 . . . . 12 VAL CB . 17262 1 94 . 1 1 11 11 VAL CG1 C 13 20.2 0.3 . 1 . . . . 12 VAL CG1 . 17262 1 95 . 1 1 11 11 VAL CG2 C 13 20.4 0.3 . 1 . . . . 12 VAL CG2 . 17262 1 96 . 1 1 11 11 VAL N N 15 118.6 0.3 . 1 . . . . 12 VAL N . 17262 1 97 . 1 1 12 12 ILE H H 1 8.19 0.02 . 1 . . . . 13 ILE H . 17262 1 98 . 1 1 12 12 ILE HA H 1 3.39 0.02 . 1 . . . . 13 ILE HA . 17262 1 99 . 1 1 12 12 ILE HB H 1 1.84 0.02 . 1 . . . . 13 ILE HB . 17262 1 100 . 1 1 12 12 ILE HG12 H 1 1.64 0.02 . 2 . . . . 13 ILE HG12 . 17262 1 101 . 1 1 12 12 ILE HG13 H 1 0.67 0.02 . 2 . . . . 13 ILE HG13 . 17262 1 102 . 1 1 12 12 ILE C C 13 175.1 0.3 . 1 . . . . 13 ILE C . 17262 1 103 . 1 1 12 12 ILE CA C 13 64.5 0.3 . 1 . . . . 13 ILE CA . 17262 1 104 . 1 1 12 12 ILE CB C 13 34.9 0.3 . 1 . . . . 13 ILE CB . 17262 1 105 . 1 1 12 12 ILE CD1 C 13 10.3 0.3 . 1 . . . . 13 ILE CD1 . 17262 1 106 . 1 1 12 12 ILE CG1 C 13 27.2 0.3 . 1 . . . . 13 ILE CG1 . 17262 1 107 . 1 1 12 12 ILE CG2 C 13 14.5 0.3 . 1 . . . . 13 ILE CG2 . 17262 1 108 . 1 1 12 12 ILE N N 15 119.3 0.3 . 1 . . . . 13 ILE N . 17262 1 109 . 1 1 13 13 VAL H H 1 7.87 0.02 . 1 . . . . 14 VAL H . 17262 1 110 . 1 1 13 13 VAL HA H 1 3.66 0.02 . 1 . . . . 14 VAL HA . 17262 1 111 . 1 1 13 13 VAL HB H 1 2.37 0.02 . 1 . . . . 14 VAL HB . 17262 1 112 . 1 1 13 13 VAL C C 13 172.7 0.3 . 1 . . . . 14 VAL C . 17262 1 113 . 1 1 13 13 VAL CA C 13 65.0 0.3 . 1 . . . . 14 VAL CA . 17262 1 114 . 1 1 13 13 VAL CB C 13 29.0 0.3 . 1 . . . . 14 VAL CB . 17262 1 115 . 1 1 13 13 VAL CG1 C 13 20.3 0.3 . 1 . . . . 14 VAL CG1 . 17262 1 116 . 1 1 13 13 VAL CG2 C 13 18.8 0.3 . 1 . . . . 14 VAL CG2 . 17262 1 117 . 1 1 13 13 VAL N N 15 120.2 0.3 . 1 . . . . 14 VAL N . 17262 1 118 . 1 1 14 14 LEU H H 1 8.13 0.02 . 1 . . . . 15 LEU H . 17262 1 119 . 1 1 14 14 LEU HA H 1 4.10 0.02 . 1 . . . . 15 LEU HA . 17262 1 120 . 1 1 14 14 LEU HB2 H 1 2.57 0.02 . 2 . . . . 15 LEU HB2 . 17262 1 121 . 1 1 14 14 LEU HB3 H 1 1.92 0.02 . 2 . . . . 15 LEU HB3 . 17262 1 122 . 1 1 14 14 LEU HG H 1 1.84 0.02 . 1 . . . . 15 LEU HG . 17262 1 123 . 1 1 14 14 LEU C C 13 178.5 0.3 . 1 . . . . 15 LEU C . 17262 1 124 . 1 1 14 14 LEU CA C 13 57.5 0.3 . 1 . . . . 15 LEU CA . 17262 1 125 . 1 1 14 14 LEU CB C 13 39.4 0.3 . 1 . . . . 15 LEU CB . 17262 1 126 . 1 1 14 14 LEU CD1 C 13 23.2 0.3 . 1 . . . . 15 LEU CD1 . 17262 1 127 . 1 1 14 14 LEU CD2 C 13 24.0 0.3 . 1 . . . . 15 LEU CD2 . 17262 1 128 . 1 1 14 14 LEU CG C 13 27.7 0.3 . 1 . . . . 15 LEU CG . 17262 1 129 . 1 1 14 14 LEU N N 15 121.7 0.3 . 1 . . . . 15 LEU N . 17262 1 130 . 1 1 15 15 VAL H H 1 9.04 0.02 . 1 . . . . 16 VAL H . 17262 1 131 . 1 1 15 15 VAL HA H 1 3.95 0.02 . 1 . . . . 16 VAL HA . 17262 1 132 . 1 1 15 15 VAL HB H 1 2.45 0.02 . 1 . . . . 16 VAL HB . 17262 1 133 . 1 1 15 15 VAL C C 13 175.1 0.3 . 1 . . . . 16 VAL C . 17262 1 134 . 1 1 15 15 VAL CA C 13 65.2 0.3 . 1 . . . . 16 VAL CA . 17262 1 135 . 1 1 15 15 VAL CB C 13 29.8 0.3 . 1 . . . . 16 VAL CB . 17262 1 136 . 1 1 15 15 VAL CG1 C 13 19.6 0.3 . 1 . . . . 16 VAL CG1 . 17262 1 137 . 1 1 15 15 VAL CG2 C 13 20.8 0.3 . 1 . . . . 16 VAL CG2 . 17262 1 138 . 1 1 15 15 VAL N N 15 123.4 0.3 . 1 . . . . 16 VAL N . 17262 1 139 . 1 1 16 16 GLU H H 1 9.54 0.02 . 1 . . . . 17 GLU H . 17262 1 140 . 1 1 16 16 GLU HA H 1 4.39 0.02 . 1 . . . . 17 GLU HA . 17262 1 141 . 1 1 16 16 GLU HB2 H 1 2.28 0.02 . 2 . . . . 17 GLU HB2 . 17262 1 142 . 1 1 16 16 GLU HB3 H 1 2.15 0.02 . 2 . . . . 17 GLU HB3 . 17262 1 143 . 1 1 16 16 GLU HG2 H 1 2.42 0.02 . 2 . . . . 17 GLU HG2 . 17262 1 144 . 1 1 16 16 GLU HG3 H 1 2.11 0.02 . 2 . . . . 17 GLU HG3 . 17262 1 145 . 1 1 16 16 GLU C C 13 177.5 0.3 . 1 . . . . 17 GLU C . 17262 1 146 . 1 1 16 16 GLU CA C 13 56.2 0.3 . 1 . . . . 17 GLU CA . 17262 1 147 . 1 1 16 16 GLU CB C 13 26.6 0.3 . 1 . . . . 17 GLU CB . 17262 1 148 . 1 1 16 16 GLU CG C 13 34.3 0.3 . 1 . . . . 17 GLU CG . 17262 1 149 . 1 1 16 16 GLU N N 15 119.3 0.3 . 1 . . . . 17 GLU N . 17262 1 150 . 1 1 17 17 ASN H H 1 8.62 0.02 . 1 . . . . 18 ASN H . 17262 1 151 . 1 1 17 17 ASN HA H 1 4.48 0.02 . 1 . . . . 18 ASN HA . 17262 1 152 . 1 1 17 17 ASN HB2 H 1 2.92 0.02 . 2 . . . . 18 ASN HB2 . 17262 1 153 . 1 1 17 17 ASN HB3 H 1 2.86 0.02 . 2 . . . . 18 ASN HB3 . 17262 1 154 . 1 1 17 17 ASN HD21 H 1 8.02 0.02 . 1 . . . . 18 ASN HD21 . 17262 1 155 . 1 1 17 17 ASN HD22 H 1 6.68 0.02 . 1 . . . . 18 ASN HD22 . 17262 1 156 . 1 1 17 17 ASN C C 13 173.4 0.3 . 1 . . . . 18 ASN C . 17262 1 157 . 1 1 17 17 ASN CA C 13 55.3 0.3 . 1 . . . . 18 ASN CA . 17262 1 158 . 1 1 17 17 ASN CB C 13 38.5 0.3 . 1 . . . . 18 ASN CB . 17262 1 159 . 1 1 17 17 ASN N N 15 119.1 0.3 . 1 . . . . 18 ASN N . 17262 1 160 . 1 1 17 17 ASN ND2 N 15 113.1 0.3 . 1 . . . . 18 ASN ND2 . 17262 1 161 . 1 1 18 18 PHE H H 1 7.42 0.02 . 1 . . . . 19 PHE H . 17262 1 162 . 1 1 18 18 PHE HA H 1 3.55 0.02 . 1 . . . . 19 PHE HA . 17262 1 163 . 1 1 18 18 PHE HB2 H 1 2.11 0.02 . 2 . . . . 19 PHE HB2 . 17262 1 164 . 1 1 18 18 PHE HB3 H 1 2.05 0.02 . 2 . . . . 19 PHE HB3 . 17262 1 165 . 1 1 18 18 PHE C C 13 173.7 0.3 . 1 . . . . 19 PHE C . 17262 1 166 . 1 1 18 18 PHE CA C 13 59.6 0.3 . 1 . . . . 19 PHE CA . 17262 1 167 . 1 1 18 18 PHE CB C 13 34.8 0.3 . 1 . . . . 19 PHE CB . 17262 1 168 . 1 1 18 18 PHE N N 15 119.2 0.3 . 1 . . . . 19 PHE N . 17262 1 169 . 1 1 19 19 TYR H H 1 7.62 0.02 . 1 . . . . 20 TYR H . 17262 1 170 . 1 1 19 19 TYR HA H 1 3.51 0.02 . 1 . . . . 20 TYR HA . 17262 1 171 . 1 1 19 19 TYR HB2 H 1 2.52 0.02 . 2 . . . . 20 TYR HB2 . 17262 1 172 . 1 1 19 19 TYR HB3 H 1 2.31 0.02 . 2 . . . . 20 TYR HB3 . 17262 1 173 . 1 1 19 19 TYR C C 13 175.3 0.3 . 1 . . . . 20 TYR C . 17262 1 174 . 1 1 19 19 TYR CA C 13 60.9 0.3 . 1 . . . . 20 TYR CA . 17262 1 175 . 1 1 19 19 TYR CB C 13 35.8 0.3 . 1 . . . . 20 TYR CB . 17262 1 176 . 1 1 19 19 TYR N N 15 115.2 0.3 . 1 . . . . 20 TYR N . 17262 1 177 . 1 1 20 20 LYS H H 1 8.05 0.02 . 1 . . . . 21 LYS H . 17262 1 178 . 1 1 20 20 LYS HA H 1 3.88 0.02 . 1 . . . . 21 LYS HA . 17262 1 179 . 1 1 20 20 LYS HB2 H 1 1.82 0.02 . 2 . . . . 21 LYS HB2 . 17262 1 180 . 1 1 20 20 LYS HB3 H 1 1.75 0.02 . 2 . . . . 21 LYS HB3 . 17262 1 181 . 1 1 20 20 LYS HG2 H 1 1.13 0.02 . 2 . . . . 21 LYS HG2 . 17262 1 182 . 1 1 20 20 LYS HG3 H 1 0.48 0.02 . 2 . . . . 21 LYS HG3 . 17262 1 183 . 1 1 20 20 LYS C C 13 175.2 0.3 . 1 . . . . 21 LYS C . 17262 1 184 . 1 1 20 20 LYS CA C 13 56.5 0.3 . 1 . . . . 21 LYS CA . 17262 1 185 . 1 1 20 20 LYS CB C 13 29.7 0.3 . 1 . . . . 21 LYS CB . 17262 1 186 . 1 1 20 20 LYS CD C 13 27.2 0.3 . 1 . . . . 21 LYS CD . 17262 1 187 . 1 1 20 20 LYS CE C 13 39.5 0.3 . 1 . . . . 21 LYS CE . 17262 1 188 . 1 1 20 20 LYS CG C 13 22.1 0.3 . 1 . . . . 21 LYS CG . 17262 1 189 . 1 1 20 20 LYS N N 15 120.7 0.3 . 1 . . . . 21 LYS N . 17262 1 190 . 1 1 21 21 TYR H H 1 7.20 0.02 . 1 . . . . 22 TYR H . 17262 1 191 . 1 1 21 21 TYR HA H 1 4.03 0.02 . 1 . . . . 22 TYR HA . 17262 1 192 . 1 1 21 21 TYR HB2 H 1 2.26 0.02 . 2 . . . . 22 TYR HB2 . 17262 1 193 . 1 1 21 21 TYR HB3 H 1 1.83 0.02 . 2 . . . . 22 TYR HB3 . 17262 1 194 . 1 1 21 21 TYR CA C 13 58.8 0.3 . 1 . . . . 22 TYR CA . 17262 1 195 . 1 1 21 21 TYR CB C 13 36.5 0.3 . 1 . . . . 22 TYR CB . 17262 1 196 . 1 1 21 21 TYR N N 15 114.4 0.3 . 1 . . . . 22 TYR N . 17262 1 197 . 1 1 22 22 VAL HA H 1 3.78 0.02 . 1 . . . . 23 VAL HA . 17262 1 198 . 1 1 22 22 VAL HB H 1 1.38 0.02 . 1 . . . . 23 VAL HB . 17262 1 199 . 1 1 22 22 VAL C C 13 174.7 0.3 . 1 . . . . 23 VAL C . 17262 1 200 . 1 1 22 22 VAL CA C 13 62.0 0.3 . 1 . . . . 23 VAL CA . 17262 1 201 . 1 1 22 22 VAL CB C 13 27.9 0.3 . 1 . . . . 23 VAL CB . 17262 1 202 . 1 1 22 22 VAL CG1 C 13 19.7 0.3 . 1 . . . . 23 VAL CG1 . 17262 1 203 . 1 1 22 22 VAL CG2 C 13 17.9 0.3 . 1 . . . . 23 VAL CG2 . 17262 1 204 . 1 1 23 23 SER H H 1 8.21 0.02 . 1 . . . . 24 SER H . 17262 1 205 . 1 1 23 23 SER HA H 1 4.47 0.02 . 1 . . . . 24 SER HA . 17262 1 206 . 1 1 23 23 SER C C 13 172.4 0.3 . 1 . . . . 24 SER C . 17262 1 207 . 1 1 23 23 SER CA C 13 56.0 0.3 . 1 . . . . 24 SER CA . 17262 1 208 . 1 1 23 23 SER CB C 13 61.0 0.3 . 1 . . . . 24 SER CB . 17262 1 209 . 1 1 23 23 SER N N 15 120.9 0.3 . 1 . . . . 24 SER N . 17262 1 210 . 1 1 24 24 LYS H H 1 7.51 0.02 . 1 . . . . 25 LYS H . 17262 1 211 . 1 1 24 24 LYS HA H 1 4.06 0.02 . 1 . . . . 25 LYS HA . 17262 1 212 . 1 1 24 24 LYS HD2 H 1 1.45 0.02 . 2 . . . . 25 LYS HD2 . 17262 1 213 . 1 1 24 24 LYS HD3 H 1 1.40 0.02 . 2 . . . . 25 LYS HD3 . 17262 1 214 . 1 1 24 24 LYS HG2 H 1 1.17 0.02 . 2 . . . . 25 LYS HG2 . 17262 1 215 . 1 1 24 24 LYS HG3 H 1 1.06 0.02 . 2 . . . . 25 LYS HG3 . 17262 1 216 . 1 1 24 24 LYS C C 13 174.1 0.3 . 1 . . . . 25 LYS C . 17262 1 217 . 1 1 24 24 LYS CA C 13 54.5 0.3 . 1 . . . . 25 LYS CA . 17262 1 218 . 1 1 24 24 LYS CB C 13 30.2 0.3 . 1 . . . . 25 LYS CB . 17262 1 219 . 1 1 24 24 LYS CD C 13 26.6 0.3 . 1 . . . . 25 LYS CD . 17262 1 220 . 1 1 24 24 LYS CE C 13 39.4 0.3 . 1 . . . . 25 LYS CE . 17262 1 221 . 1 1 24 24 LYS CG C 13 22.0 0.3 . 1 . . . . 25 LYS CG . 17262 1 222 . 1 1 24 24 LYS N N 15 121.2 0.3 . 1 . . . . 25 LYS N . 17262 1 223 . 1 1 25 25 TYR H H 1 7.96 0.02 . 1 . . . . 26 TYR H . 17262 1 224 . 1 1 25 25 TYR HA H 1 4.53 0.02 . 1 . . . . 26 TYR HA . 17262 1 225 . 1 1 25 25 TYR HB2 H 1 3.12 0.02 . 2 . . . . 26 TYR HB2 . 17262 1 226 . 1 1 25 25 TYR HB3 H 1 2.86 0.02 . 2 . . . . 26 TYR HB3 . 17262 1 227 . 1 1 25 25 TYR C C 13 173.3 0.3 . 1 . . . . 26 TYR C . 17262 1 228 . 1 1 25 25 TYR CA C 13 55.5 0.3 . 1 . . . . 26 TYR CA . 17262 1 229 . 1 1 25 25 TYR CB C 13 36.1 0.3 . 1 . . . . 26 TYR CB . 17262 1 230 . 1 1 25 25 TYR N N 15 119.3 0.3 . 1 . . . . 26 TYR N . 17262 1 231 . 1 1 26 26 SER H H 1 7.92 0.02 . 1 . . . . 27 SER H . 17262 1 232 . 1 1 26 26 SER HA H 1 4.34 0.02 . 1 . . . . 27 SER HA . 17262 1 233 . 1 1 26 26 SER C C 13 171.8 0.3 . 1 . . . . 27 SER C . 17262 1 234 . 1 1 26 26 SER CA C 13 56.2 0.3 . 1 . . . . 27 SER CA . 17262 1 235 . 1 1 26 26 SER CB C 13 61.4 0.3 . 1 . . . . 27 SER CB . 17262 1 236 . 1 1 26 26 SER N N 15 116.0 0.3 . 1 . . . . 27 SER N . 17262 1 237 . 1 1 27 27 LEU H H 1 8.17 0.02 . 1 . . . . 28 LEU H . 17262 1 238 . 1 1 27 27 LEU HA H 1 4.30 0.02 . 1 . . . . 28 LEU HA . 17262 1 239 . 1 1 27 27 LEU HB2 H 1 1.64 0.02 . 2 . . . . 28 LEU HB2 . 17262 1 240 . 1 1 27 27 LEU HB3 H 1 1.59 0.02 . 2 . . . . 28 LEU HB3 . 17262 1 241 . 1 1 27 27 LEU HG H 1 1.60 0.02 . 1 . . . . 28 LEU HG . 17262 1 242 . 1 1 27 27 LEU C C 13 174.8 0.3 . 1 . . . . 28 LEU C . 17262 1 243 . 1 1 27 27 LEU CA C 13 53.0 0.3 . 1 . . . . 28 LEU CA . 17262 1 244 . 1 1 27 27 LEU CB C 13 39.5 0.3 . 1 . . . . 28 LEU CB . 17262 1 245 . 1 1 27 27 LEU CD1 C 13 22.2 0.3 . 1 . . . . 28 LEU CD1 . 17262 1 246 . 1 1 27 27 LEU CD2 C 13 20.9 0.3 . 1 . . . . 28 LEU CD2 . 17262 1 247 . 1 1 27 27 LEU CG C 13 24.6 0.3 . 1 . . . . 28 LEU CG . 17262 1 248 . 1 1 27 27 LEU N N 15 123.1 0.3 . 1 . . . . 28 LEU N . 17262 1 249 . 1 1 28 28 VAL H H 1 7.86 0.02 . 1 . . . . 29 VAL H . 17262 1 250 . 1 1 28 28 VAL HA H 1 4.03 0.02 . 1 . . . . 29 VAL HA . 17262 1 251 . 1 1 28 28 VAL HB H 1 1.99 0.02 . 1 . . . . 29 VAL HB . 17262 1 252 . 1 1 28 28 VAL C C 13 173.5 0.3 . 1 . . . . 29 VAL C . 17262 1 253 . 1 1 28 28 VAL CA C 13 60.0 0.3 . 1 . . . . 29 VAL CA . 17262 1 254 . 1 1 28 28 VAL CB C 13 29.8 0.3 . 1 . . . . 29 VAL CB . 17262 1 255 . 1 1 28 28 VAL CG1 C 13 18.3 0.3 . 1 . . . . 29 VAL CG1 . 17262 1 256 . 1 1 28 28 VAL CG2 C 13 17.6 0.3 . 1 . . . . 29 VAL CG2 . 17262 1 257 . 1 1 28 28 VAL N N 15 119.3 0.3 . 1 . . . . 29 VAL N . 17262 1 258 . 1 1 29 29 LYS H H 1 8.33 0.02 . 1 . . . . 30 LYS H . 17262 1 259 . 1 1 29 29 LYS HA H 1 4.13 0.02 . 1 . . . . 30 LYS HA . 17262 1 260 . 1 1 29 29 LYS HB2 H 1 1.72 0.02 . 2 . . . . 30 LYS HB2 . 17262 1 261 . 1 1 29 29 LYS HB3 H 1 1.79 0.02 . 2 . . . . 30 LYS HB3 . 17262 1 262 . 1 1 29 29 LYS HG2 H 1 1.37 0.02 . 2 . . . . 30 LYS HG2 . 17262 1 263 . 1 1 29 29 LYS HG3 H 1 1.33 0.02 . 2 . . . . 30 LYS HG3 . 17262 1 264 . 1 1 29 29 LYS C C 13 173.7 0.3 . 1 . . . . 30 LYS C . 17262 1 265 . 1 1 29 29 LYS CA C 13 54.9 0.3 . 1 . . . . 30 LYS CA . 17262 1 266 . 1 1 29 29 LYS CB C 13 29.7 0.3 . 1 . . . . 30 LYS CB . 17262 1 267 . 1 1 29 29 LYS CD C 13 26.5 0.3 . 1 . . . . 30 LYS CD . 17262 1 268 . 1 1 29 29 LYS CE C 13 39.6 0.3 . 1 . . . . 30 LYS CE . 17262 1 269 . 1 1 29 29 LYS CG C 13 22.3 0.3 . 1 . . . . 30 LYS CG . 17262 1 270 . 1 1 29 29 LYS N N 15 123.8 0.3 . 1 . . . . 30 LYS N . 17262 1 271 . 1 1 30 30 ASN H H 1 8.28 0.02 . 1 . . . . 31 ASN H . 17262 1 272 . 1 1 30 30 ASN HA H 1 4.58 0.02 . 1 . . . . 31 ASN HA . 17262 1 273 . 1 1 30 30 ASN HB2 H 1 2.87 0.02 . 2 . . . . 31 ASN HB2 . 17262 1 274 . 1 1 30 30 ASN HB3 H 1 2.85 0.02 . 2 . . . . 31 ASN HB3 . 17262 1 275 . 1 1 30 30 ASN HD21 H 1 7.59 0.02 . 1 . . . . 31 ASN HD21 . 17262 1 276 . 1 1 30 30 ASN HD22 H 1 6.91 0.02 . 1 . . . . 31 ASN HD22 . 17262 1 277 . 1 1 30 30 ASN C C 13 174.3 0.3 . 1 . . . . 31 ASN C . 17262 1 278 . 1 1 30 30 ASN CA C 13 51.1 0.3 . 1 . . . . 31 ASN CA . 17262 1 279 . 1 1 30 30 ASN CB C 13 36.0 0.3 . 1 . . . . 31 ASN CB . 17262 1 280 . 1 1 30 30 ASN N N 15 116.7 0.3 . 1 . . . . 31 ASN N . 17262 1 281 . 1 1 30 30 ASN ND2 N 15 112.8 0.3 . 1 . . . . 31 ASN ND2 . 17262 1 282 . 1 1 31 31 LYS H H 1 8.03 0.02 . 1 . . . . 32 LYS H . 17262 1 283 . 1 1 31 31 LYS HA H 1 3.81 0.02 . 1 . . . . 32 LYS HA . 17262 1 284 . 1 1 31 31 LYS HG2 H 1 1.69 0.02 . 2 . . . . 32 LYS HG2 . 17262 1 285 . 1 1 31 31 LYS HG3 H 1 1.64 0.02 . 2 . . . . 32 LYS HG3 . 17262 1 286 . 1 1 31 31 LYS CA C 13 57.6 0.3 . 1 . . . . 32 LYS CA . 17262 1 287 . 1 1 31 31 LYS CB C 13 26.7 0.3 . 1 . . . . 32 LYS CB . 17262 1 288 . 1 1 31 31 LYS CD C 13 39.2 0.3 . 1 . . . . 32 LYS CD . 17262 1 289 . 1 1 31 31 LYS CG C 13 23.9 0.3 . 1 . . . . 32 LYS CG . 17262 1 290 . 1 1 31 31 LYS N N 15 119.9 0.3 . 1 . . . . 32 LYS N . 17262 1 291 . 1 1 32 32 ILE H H 1 8.72 0.02 . 1 . . . . 33 ILE H . 17262 1 292 . 1 1 32 32 ILE HA H 1 4.18 0.02 . 1 . . . . 33 ILE HA . 17262 1 293 . 1 1 32 32 ILE HB H 1 1.83 0.02 . 1 . . . . 33 ILE HB . 17262 1 294 . 1 1 32 32 ILE HG12 H 1 1.42 0.02 . 2 . . . . 33 ILE HG12 . 17262 1 295 . 1 1 32 32 ILE HG13 H 1 1.37 0.02 . 2 . . . . 33 ILE HG13 . 17262 1 296 . 1 1 32 32 ILE C C 13 173.8 0.3 . 1 . . . . 33 ILE C . 17262 1 297 . 1 1 32 32 ILE CA C 13 58.8 0.3 . 1 . . . . 33 ILE CA . 17262 1 298 . 1 1 32 32 ILE CB C 13 36.1 0.3 . 1 . . . . 33 ILE CB . 17262 1 299 . 1 1 32 32 ILE CD1 C 13 10.3 0.3 . 1 . . . . 33 ILE CD1 . 17262 1 300 . 1 1 32 32 ILE CG1 C 13 24.7 0.3 . 1 . . . . 33 ILE CG1 . 17262 1 301 . 1 1 32 32 ILE CG2 C 13 15.2 0.3 . 1 . . . . 33 ILE CG2 . 17262 1 302 . 1 1 32 32 ILE N N 15 126.6 0.3 . 1 . . . . 33 ILE N . 17262 1 303 . 1 1 33 33 SER H H 1 8.38 0.02 . 1 . . . . 34 SER H . 17262 1 304 . 1 1 33 33 SER HA H 1 4.43 0.02 . 1 . . . . 34 SER HA . 17262 1 305 . 1 1 33 33 SER CA C 13 56.1 0.3 . 1 . . . . 34 SER CA . 17262 1 306 . 1 1 33 33 SER CB C 13 61.3 0.3 . 1 . . . . 34 SER CB . 17262 1 307 . 1 1 33 33 SER N N 15 119.4 0.3 . 1 . . . . 34 SER N . 17262 1 308 . 1 1 34 34 LYS HA H 1 4.19 0.02 . 1 . . . . 35 LYS HA . 17262 1 309 . 1 1 34 34 LYS C C 13 174.6 0.3 . 1 . . . . 35 LYS C . 17262 1 310 . 1 1 35 35 SER H H 1 8.27 0.02 . 1 . . . . 36 SER H . 17262 1 311 . 1 1 35 35 SER HA H 1 4.25 0.02 . 1 . . . . 36 SER HA . 17262 1 312 . 1 1 35 35 SER HB2 H 1 3.97 0.02 . 2 . . . . 36 SER HB2 . 17262 1 313 . 1 1 35 35 SER HB3 H 1 3.78 0.02 . 2 . . . . 36 SER HB3 . 17262 1 314 . 1 1 35 35 SER C C 13 173.9 0.3 . 1 . . . . 36 SER C . 17262 1 315 . 1 1 35 35 SER CA C 13 57.0 0.3 . 1 . . . . 36 SER CA . 17262 1 316 . 1 1 35 35 SER CB C 13 60.7 0.3 . 1 . . . . 36 SER CB . 17262 1 317 . 1 1 35 35 SER N N 15 115.0 0.3 . 1 . . . . 36 SER N . 17262 1 318 . 1 1 36 36 SER H H 1 8.45 0.02 . 1 . . . . 37 SER H . 17262 1 319 . 1 1 36 36 SER HA H 1 4.38 0.02 . 1 . . . . 37 SER HA . 17262 1 320 . 1 1 36 36 SER HB2 H 1 3.87 0.02 . 2 . . . . 37 SER HB2 . 17262 1 321 . 1 1 36 36 SER HB3 H 1 3.80 0.02 . 2 . . . . 37 SER HB3 . 17262 1 322 . 1 1 36 36 SER C C 13 172.2 0.3 . 1 . . . . 37 SER C . 17262 1 323 . 1 1 36 36 SER CA C 13 58.0 0.3 . 1 . . . . 37 SER CA . 17262 1 324 . 1 1 36 36 SER CB C 13 61.2 0.3 . 1 . . . . 37 SER CB . 17262 1 325 . 1 1 36 36 SER N N 15 119.5 0.3 . 1 . . . . 37 SER N . 17262 1 326 . 1 1 37 37 PHE H H 1 8.43 0.02 . 1 . . . . 38 PHE H . 17262 1 327 . 1 1 37 37 PHE HA H 1 4.46 0.02 . 1 . . . . 38 PHE HA . 17262 1 328 . 1 1 37 37 PHE C C 13 173.3 0.3 . 1 . . . . 38 PHE C . 17262 1 329 . 1 1 37 37 PHE CA C 13 52.1 0.3 . 1 . . . . 38 PHE CA . 17262 1 330 . 1 1 37 37 PHE CB C 13 38.0 0.3 . 1 . . . . 38 PHE CB . 17262 1 331 . 1 1 37 37 PHE N N 15 121.6 0.3 . 1 . . . . 38 PHE N . 17262 1 332 . 1 1 38 38 ARG H H 1 7.85 0.02 . 1 . . . . 39 ARG H . 17262 1 333 . 1 1 38 38 ARG HA H 1 4.28 0.02 . 1 . . . . 39 ARG HA . 17262 1 334 . 1 1 38 38 ARG HE H 1 7.34 0.02 . 1 . . . . 39 ARG HE . 17262 1 335 . 1 1 38 38 ARG CA C 13 54.9 0.3 . 1 . . . . 39 ARG CA . 17262 1 336 . 1 1 38 38 ARG CB C 13 25.4 0.3 . 1 . . . . 39 ARG CB . 17262 1 337 . 1 1 38 38 ARG N N 15 117.2 0.3 . 1 . . . . 39 ARG N . 17262 1 338 . 1 1 38 38 ARG NE N 15 124.8 0.3 . 1 . . . . 39 ARG NE . 17262 1 339 . 1 1 39 39 GLU H H 1 7.73 0.02 . 1 . . . . 40 GLU H . 17262 1 340 . 1 1 39 39 GLU HA H 1 3.96 0.02 . 1 . . . . 40 GLU HA . 17262 1 341 . 1 1 39 39 GLU HB2 H 1 2.15 0.02 . 2 . . . . 40 GLU HB2 . 17262 1 342 . 1 1 39 39 GLU HB3 H 1 2.08 0.02 . 2 . . . . 40 GLU HB3 . 17262 1 343 . 1 1 39 39 GLU HG2 H 1 2.36 0.02 . 2 . . . . 40 GLU HG2 . 17262 1 344 . 1 1 39 39 GLU HG3 H 1 2.23 0.02 . 2 . . . . 40 GLU HG3 . 17262 1 345 . 1 1 39 39 GLU C C 13 175.5 0.3 . 1 . . . . 40 GLU C . 17262 1 346 . 1 1 39 39 GLU CA C 13 56.5 0.3 . 1 . . . . 40 GLU CA . 17262 1 347 . 1 1 39 39 GLU CB C 13 25.9 0.3 . 1 . . . . 40 GLU CB . 17262 1 348 . 1 1 39 39 GLU CG C 13 33.7 0.3 . 1 . . . . 40 GLU CG . 17262 1 349 . 1 1 39 39 GLU N N 15 120.7 0.3 . 1 . . . . 40 GLU N . 17262 1 350 . 1 1 40 40 MET H H 1 7.58 0.02 . 1 . . . . 41 MET H . 17262 1 351 . 1 1 40 40 MET HA H 1 3.44 0.02 . 1 . . . . 41 MET HA . 17262 1 352 . 1 1 40 40 MET C C 13 175.4 0.3 . 1 . . . . 41 MET C . 17262 1 353 . 1 1 40 40 MET CA C 13 56.4 0.3 . 1 . . . . 41 MET CA . 17262 1 354 . 1 1 40 40 MET CB C 13 29.1 0.3 . 1 . . . . 41 MET CB . 17262 1 355 . 1 1 40 40 MET CE C 13 14.5 0.3 . 1 . . . . 41 MET CE . 17262 1 356 . 1 1 40 40 MET CG C 13 29.1 0.3 . 1 . . . . 41 MET CG . 17262 1 357 . 1 1 40 40 MET N N 15 118.9 0.3 . 1 . . . . 41 MET N . 17262 1 358 . 1 1 41 41 LEU H H 1 7.55 0.02 . 1 . . . . 42 LEU H . 17262 1 359 . 1 1 41 41 LEU HA H 1 3.65 0.02 . 1 . . . . 42 LEU HA . 17262 1 360 . 1 1 41 41 LEU HB2 H 1 1.21 0.02 . 2 . . . . 42 LEU HB2 . 17262 1 361 . 1 1 41 41 LEU HB3 H 1 1.75 0.02 . 2 . . . . 42 LEU HB3 . 17262 1 362 . 1 1 41 41 LEU HG H 1 0.65 0.02 . 1 . . . . 42 LEU HG . 17262 1 363 . 1 1 41 41 LEU C C 13 175.8 0.3 . 1 . . . . 42 LEU C . 17262 1 364 . 1 1 41 41 LEU CA C 13 56.2 0.3 . 1 . . . . 42 LEU CA . 17262 1 365 . 1 1 41 41 LEU CB C 13 39.1 0.3 . 1 . . . . 42 LEU CB . 17262 1 366 . 1 1 41 41 LEU CD1 C 13 21.0 0.3 . 1 . . . . 42 LEU CD1 . 17262 1 367 . 1 1 41 41 LEU CD2 C 13 22.9 0.3 . 1 . . . . 42 LEU CD2 . 17262 1 368 . 1 1 41 41 LEU CG C 13 23.5 0.3 . 1 . . . . 42 LEU CG . 17262 1 369 . 1 1 41 41 LEU N N 15 117.9 0.3 . 1 . . . . 42 LEU N . 17262 1 370 . 1 1 42 42 GLN H H 1 7.41 0.02 . 1 . . . . 43 GLN H . 17262 1 371 . 1 1 42 42 GLN HA H 1 3.78 0.02 . 1 . . . . 43 GLN HA . 17262 1 372 . 1 1 42 42 GLN HB2 H 1 2.06 0.02 . 2 . . . . 43 GLN HB2 . 17262 1 373 . 1 1 42 42 GLN HB3 H 1 1.97 0.02 . 2 . . . . 43 GLN HB3 . 17262 1 374 . 1 1 42 42 GLN HE21 H 1 7.35 0.02 . 1 . . . . 43 GLN HE21 . 17262 1 375 . 1 1 42 42 GLN HE22 H 1 6.73 0.02 . 1 . . . . 43 GLN HE22 . 17262 1 376 . 1 1 42 42 GLN HG2 H 1 2.35 0.02 . 2 . . . . 43 GLN HG2 . 17262 1 377 . 1 1 42 42 GLN HG3 H 1 2.23 0.02 . 2 . . . . 43 GLN HG3 . 17262 1 378 . 1 1 42 42 GLN C C 13 174.7 0.3 . 1 . . . . 43 GLN C . 17262 1 379 . 1 1 42 42 GLN CA C 13 55.5 0.3 . 1 . . . . 43 GLN CA . 17262 1 380 . 1 1 42 42 GLN CB C 13 26.0 0.3 . 1 . . . . 43 GLN CB . 17262 1 381 . 1 1 42 42 GLN CG C 13 31.2 0.3 . 1 . . . . 43 GLN CG . 17262 1 382 . 1 1 42 42 GLN N N 15 115.0 0.3 . 1 . . . . 43 GLN N . 17262 1 383 . 1 1 42 42 GLN NE2 N 15 111.1 0.3 . 1 . . . . 43 GLN NE2 . 17262 1 384 . 1 1 43 43 LYS H H 1 8.14 0.02 . 1 . . . . 44 LYS H . 17262 1 385 . 1 1 43 43 LYS HA H 1 4.14 0.02 . 1 . . . . 44 LYS HA . 17262 1 386 . 1 1 43 43 LYS HB2 H 1 1.85 0.02 . 2 . . . . 44 LYS HB2 . 17262 1 387 . 1 1 43 43 LYS HB3 H 1 1.80 0.02 . 2 . . . . 44 LYS HB3 . 17262 1 388 . 1 1 43 43 LYS HD2 H 1 1.66 0.02 . 2 . . . . 44 LYS HD2 . 17262 1 389 . 1 1 43 43 LYS HD3 H 1 1.62 0.02 . 2 . . . . 44 LYS HD3 . 17262 1 390 . 1 1 43 43 LYS HG2 H 1 1.51 0.02 . 2 . . . . 44 LYS HG2 . 17262 1 391 . 1 1 43 43 LYS HG3 H 1 1.36 0.02 . 2 . . . . 44 LYS HG3 . 17262 1 392 . 1 1 43 43 LYS C C 13 176.0 0.3 . 1 . . . . 44 LYS C . 17262 1 393 . 1 1 43 43 LYS CA C 13 55.5 0.3 . 1 . . . . 44 LYS CA . 17262 1 394 . 1 1 43 43 LYS CB C 13 30.8 0.3 . 1 . . . . 44 LYS CB . 17262 1 395 . 1 1 43 43 LYS CD C 13 26.4 0.3 . 1 . . . . 44 LYS CD . 17262 1 396 . 1 1 43 43 LYS CE C 13 39.7 0.3 . 1 . . . . 44 LYS CE . 17262 1 397 . 1 1 43 43 LYS CG C 13 22.6 0.3 . 1 . . . . 44 LYS CG . 17262 1 398 . 1 1 43 43 LYS N N 15 115.9 0.3 . 1 . . . . 44 LYS N . 17262 1 399 . 1 1 44 44 GLU H H 1 8.53 0.02 . 1 . . . . 45 GLU H . 17262 1 400 . 1 1 44 44 GLU HA H 1 5.05 0.02 . 1 . . . . 45 GLU HA . 17262 1 401 . 1 1 44 44 GLU HB2 H 1 2.33 0.02 . 2 . . . . 45 GLU HB2 . 17262 1 402 . 1 1 44 44 GLU HB3 H 1 2.02 0.02 . 2 . . . . 45 GLU HB3 . 17262 1 403 . 1 1 44 44 GLU HG2 H 1 2.62 0.02 . 2 . . . . 45 GLU HG2 . 17262 1 404 . 1 1 44 44 GLU HG3 H 1 2.45 0.02 . 2 . . . . 45 GLU HG3 . 17262 1 405 . 1 1 44 44 GLU C C 13 175.1 0.3 . 1 . . . . 45 GLU C . 17262 1 406 . 1 1 44 44 GLU CA C 13 53.2 0.3 . 1 . . . . 45 GLU CA . 17262 1 407 . 1 1 44 44 GLU CB C 13 28.1 0.3 . 1 . . . . 45 GLU CB . 17262 1 408 . 1 1 44 44 GLU CG C 13 31.2 0.3 . 1 . . . . 45 GLU CG . 17262 1 409 . 1 1 44 44 GLU N N 15 112.6 0.3 . 1 . . . . 45 GLU N . 17262 1 410 . 1 1 45 45 LEU H H 1 7.09 0.02 . 1 . . . . 46 LEU H . 17262 1 411 . 1 1 45 45 LEU HA H 1 5.07 0.02 . 1 . . . . 46 LEU HA . 17262 1 412 . 1 1 45 45 LEU HB2 H 1 1.79 0.02 . 2 . . . . 46 LEU HB2 . 17262 1 413 . 1 1 45 45 LEU HB3 H 1 1.58 0.02 . 2 . . . . 46 LEU HB3 . 17262 1 414 . 1 1 45 45 LEU HG H 1 1.43 0.02 . 1 . . . . 46 LEU HG . 17262 1 415 . 1 1 45 45 LEU C C 13 174.8 0.3 . 1 . . . . 46 LEU C . 17262 1 416 . 1 1 45 45 LEU CA C 13 51.4 0.3 . 1 . . . . 46 LEU CA . 17262 1 417 . 1 1 45 45 LEU CB C 13 39.9 0.3 . 1 . . . . 46 LEU CB . 17262 1 418 . 1 1 45 45 LEU CD1 C 13 23.8 0.3 . 1 . . . . 46 LEU CD1 . 17262 1 419 . 1 1 45 45 LEU CD2 C 13 21.6 0.3 . 1 . . . . 46 LEU CD2 . 17262 1 420 . 1 1 45 45 LEU CG C 13 24.1 0.3 . 1 . . . . 46 LEU CG . 17262 1 421 . 1 1 45 45 LEU N N 15 117.5 0.3 . 1 . . . . 46 LEU N . 17262 1 422 . 1 1 46 46 ASN H H 1 7.20 0.02 . 1 . . . . 47 ASN H . 17262 1 423 . 1 1 46 46 ASN HA H 1 4.02 0.02 . 1 . . . . 47 ASN HA . 17262 1 424 . 1 1 46 46 ASN HB2 H 1 2.67 0.02 . 2 . . . . 47 ASN HB2 . 17262 1 425 . 1 1 46 46 ASN HB3 H 1 2.60 0.02 . 2 . . . . 47 ASN HB3 . 17262 1 426 . 1 1 46 46 ASN HD21 H 1 7.29 0.02 . 1 . . . . 47 ASN HD21 . 17262 1 427 . 1 1 46 46 ASN HD22 H 1 6.36 0.02 . 1 . . . . 47 ASN HD22 . 17262 1 428 . 1 1 46 46 ASN C C 13 174.4 0.3 . 1 . . . . 47 ASN C . 17262 1 429 . 1 1 46 46 ASN CA C 13 54.5 0.3 . 1 . . . . 47 ASN CA . 17262 1 430 . 1 1 46 46 ASN CB C 13 36.1 0.3 . 1 . . . . 47 ASN CB . 17262 1 431 . 1 1 46 46 ASN N N 15 114.2 0.3 . 1 . . . . 47 ASN N . 17262 1 432 . 1 1 46 46 ASN ND2 N 15 111.6 0.3 . 1 . . . . 47 ASN ND2 . 17262 1 433 . 1 1 47 47 HIS H H 1 9.50 0.02 . 1 . . . . 48 HIS H . 17262 1 434 . 1 1 47 47 HIS HA H 1 4.38 0.02 . 1 . . . . 48 HIS HA . 17262 1 435 . 1 1 47 47 HIS HB2 H 1 3.36 0.02 . 2 . . . . 48 HIS HB2 . 17262 1 436 . 1 1 47 47 HIS HB3 H 1 3.21 0.02 . 2 . . . . 48 HIS HB3 . 17262 1 437 . 1 1 47 47 HIS C C 13 174.8 0.3 . 1 . . . . 48 HIS C . 17262 1 438 . 1 1 47 47 HIS CA C 13 56.8 0.3 . 1 . . . . 48 HIS CA . 17262 1 439 . 1 1 47 47 HIS CB C 13 24.6 0.3 . 1 . . . . 48 HIS CB . 17262 1 440 . 1 1 47 47 HIS N N 15 118.2 0.3 . 1 . . . . 48 HIS N . 17262 1 441 . 1 1 48 48 MET H H 1 8.24 0.02 . 1 . . . . 49 MET H . 17262 1 442 . 1 1 48 48 MET HA H 1 4.14 0.02 . 1 . . . . 49 MET HA . 17262 1 443 . 1 1 48 48 MET C C 13 174.4 0.3 . 1 . . . . 49 MET C . 17262 1 444 . 1 1 48 48 MET CA C 13 56.2 0.3 . 1 . . . . 49 MET CA . 17262 1 445 . 1 1 48 48 MET CB C 13 31.7 0.3 . 1 . . . . 49 MET CB . 17262 1 446 . 1 1 48 48 MET CE C 13 15.9 0.3 . 1 . . . . 49 MET CE . 17262 1 447 . 1 1 48 48 MET CG C 13 31.5 0.3 . 1 . . . . 49 MET CG . 17262 1 448 . 1 1 48 48 MET N N 15 119.1 0.3 . 1 . . . . 49 MET N . 17262 1 449 . 1 1 49 49 LEU H H 1 7.80 0.02 . 1 . . . . 50 LEU H . 17262 1 450 . 1 1 49 49 LEU HA H 1 4.29 0.02 . 1 . . . . 50 LEU HA . 17262 1 451 . 1 1 49 49 LEU HB2 H 1 1.56 0.02 . 2 . . . . 50 LEU HB2 . 17262 1 452 . 1 1 49 49 LEU HB3 H 1 1.32 0.02 . 2 . . . . 50 LEU HB3 . 17262 1 453 . 1 1 49 49 LEU HG H 1 0.68 0.02 . 1 . . . . 50 LEU HG . 17262 1 454 . 1 1 49 49 LEU C C 13 173.7 0.3 . 1 . . . . 50 LEU C . 17262 1 455 . 1 1 49 49 LEU CA C 13 52.1 0.3 . 1 . . . . 50 LEU CA . 17262 1 456 . 1 1 49 49 LEU CB C 13 38.7 0.3 . 1 . . . . 50 LEU CB . 17262 1 457 . 1 1 49 49 LEU CD1 C 13 21.0 0.3 . 1 . . . . 50 LEU CD1 . 17262 1 458 . 1 1 49 49 LEU CD2 C 13 23.6 0.3 . 1 . . . . 50 LEU CD2 . 17262 1 459 . 1 1 49 49 LEU CG C 13 23.4 0.3 . 1 . . . . 50 LEU CG . 17262 1 460 . 1 1 49 49 LEU N N 15 117.5 0.3 . 1 . . . . 50 LEU N . 17262 1 461 . 1 1 50 50 SER H H 1 7.49 0.02 . 1 . . . . 51 SER H . 17262 1 462 . 1 1 50 50 SER HA H 1 4.19 0.02 . 1 . . . . 51 SER HA . 17262 1 463 . 1 1 50 50 SER HB2 H 1 3.94 0.02 . 2 . . . . 51 SER HB2 . 17262 1 464 . 1 1 50 50 SER HB3 H 1 3.88 0.02 . 2 . . . . 51 SER HB3 . 17262 1 465 . 1 1 50 50 SER C C 13 177.3 0.3 . 1 . . . . 51 SER C . 17262 1 466 . 1 1 50 50 SER CA C 13 57.5 0.3 . 1 . . . . 51 SER CA . 17262 1 467 . 1 1 50 50 SER CB C 13 61.2 0.3 . 1 . . . . 51 SER CB . 17262 1 468 . 1 1 50 50 SER N N 15 114.3 0.3 . 1 . . . . 51 SER N . 17262 1 469 . 1 1 51 51 ASP H H 1 8.14 0.02 . 1 . . . . 52 ASP H . 17262 1 470 . 1 1 51 51 ASP HA H 1 4.67 0.02 . 1 . . . . 52 ASP HA . 17262 1 471 . 1 1 51 51 ASP CA C 13 51.8 0.3 . 1 . . . . 52 ASP CA . 17262 1 472 . 1 1 51 51 ASP CB C 13 39.5 0.3 . 1 . . . . 52 ASP CB . 17262 1 473 . 1 1 51 51 ASP N N 15 121.6 0.3 . 1 . . . . 52 ASP N . 17262 1 474 . 1 1 52 52 THR H H 1 8.26 0.02 . 1 . . . . 53 THR H . 17262 1 475 . 1 1 52 52 THR HA H 1 3.90 0.02 . 1 . . . . 53 THR HA . 17262 1 476 . 1 1 52 52 THR HB H 1 4.12 0.02 . 1 . . . . 53 THR HB . 17262 1 477 . 1 1 52 52 THR C C 13 173.2 0.3 . 1 . . . . 53 THR C . 17262 1 478 . 1 1 52 52 THR CA C 13 61.9 0.3 . 1 . . . . 53 THR CA . 17262 1 479 . 1 1 52 52 THR CB C 13 66.9 0.3 . 1 . . . . 53 THR CB . 17262 1 480 . 1 1 52 52 THR CG2 C 13 19.1 0.3 . 1 . . . . 53 THR CG2 . 17262 1 481 . 1 1 52 52 THR N N 15 116.9 0.3 . 1 . . . . 53 THR N . 17262 1 482 . 1 1 53 53 GLY H H 1 8.30 0.02 . 1 . . . . 54 GLY H . 17262 1 483 . 1 1 53 53 GLY C C 13 173.4 0.3 . 1 . . . . 54 GLY C . 17262 1 484 . 1 1 53 53 GLY CA C 13 44.4 0.3 . 1 . . . . 54 GLY CA . 17262 1 485 . 1 1 53 53 GLY N N 15 110.3 0.3 . 1 . . . . 54 GLY N . 17262 1 486 . 1 1 54 54 ASN H H 1 8.20 0.02 . 1 . . . . 55 ASN H . 17262 1 487 . 1 1 54 54 ASN HA H 1 4.67 0.02 . 1 . . . . 55 ASN HA . 17262 1 488 . 1 1 54 54 ASN HB2 H 1 2.74 0.02 . 2 . . . . 55 ASN HB2 . 17262 1 489 . 1 1 54 54 ASN HB3 H 1 2.69 0.02 . 2 . . . . 55 ASN HB3 . 17262 1 490 . 1 1 54 54 ASN HD21 H 1 7.77 0.02 . 1 . . . . 55 ASN HD21 . 17262 1 491 . 1 1 54 54 ASN HD22 H 1 6.96 0.02 . 1 . . . . 55 ASN HD22 . 17262 1 492 . 1 1 54 54 ASN C C 13 174.4 0.3 . 1 . . . . 55 ASN C . 17262 1 493 . 1 1 54 54 ASN CA C 13 51.7 0.3 . 1 . . . . 55 ASN CA . 17262 1 494 . 1 1 54 54 ASN CB C 13 35.7 0.3 . 1 . . . . 55 ASN CB . 17262 1 495 . 1 1 54 54 ASN N N 15 120.7 0.3 . 1 . . . . 55 ASN N . 17262 1 496 . 1 1 54 54 ASN ND2 N 15 112.1 0.3 . 1 . . . . 55 ASN ND2 . 17262 1 497 . 1 1 55 55 ARG H H 1 8.37 0.02 . 1 . . . . 56 ARG H . 17262 1 498 . 1 1 55 55 ARG HA H 1 3.86 0.02 . 1 . . . . 56 ARG HA . 17262 1 499 . 1 1 55 55 ARG HB2 H 1 1.91 0.02 . 2 . . . . 56 ARG HB2 . 17262 1 500 . 1 1 55 55 ARG HB3 H 1 1.85 0.02 . 2 . . . . 56 ARG HB3 . 17262 1 501 . 1 1 55 55 ARG HD2 H 1 3.13 0.02 . 2 . . . . 56 ARG HD2 . 17262 1 502 . 1 1 55 55 ARG HD3 H 1 3.09 0.02 . 2 . . . . 56 ARG HD3 . 17262 1 503 . 1 1 55 55 ARG HE H 1 7.67 0.02 . 1 . . . . 56 ARG HE . 17262 1 504 . 1 1 55 55 ARG C C 13 175.4 0.3 . 1 . . . . 56 ARG C . 17262 1 505 . 1 1 55 55 ARG CA C 13 57.3 0.3 . 1 . . . . 56 ARG CA . 17262 1 506 . 1 1 55 55 ARG CB C 13 27.2 0.3 . 1 . . . . 56 ARG CB . 17262 1 507 . 1 1 55 55 ARG CD C 13 40.8 0.3 . 1 . . . . 56 ARG CD . 17262 1 508 . 1 1 55 55 ARG CG C 13 25.3 0.3 . 1 . . . . 56 ARG CG . 17262 1 509 . 1 1 55 55 ARG N N 15 122.3 0.3 . 1 . . . . 56 ARG N . 17262 1 510 . 1 1 55 55 ARG NE N 15 124.9 0.3 . 1 . . . . 56 ARG NE . 17262 1 511 . 1 1 56 56 LYS H H 1 8.22 0.02 . 1 . . . . 57 LYS H . 17262 1 512 . 1 1 56 56 LYS HA H 1 4.05 0.02 . 1 . . . . 57 LYS HA . 17262 1 513 . 1 1 56 56 LYS C C 13 176.7 0.3 . 1 . . . . 57 LYS C . 17262 1 514 . 1 1 56 56 LYS CA C 13 56.7 0.3 . 1 . . . . 57 LYS CA . 17262 1 515 . 1 1 56 56 LYS CB C 13 29.3 0.3 . 1 . . . . 57 LYS CB . 17262 1 516 . 1 1 56 56 LYS CD C 13 26.4 0.3 . 1 . . . . 57 LYS CD . 17262 1 517 . 1 1 56 56 LYS CE C 13 39.3 0.3 . 1 . . . . 57 LYS CE . 17262 1 518 . 1 1 56 56 LYS CG C 13 22.1 0.3 . 1 . . . . 57 LYS CG . 17262 1 519 . 1 1 56 56 LYS N N 15 119.2 0.3 . 1 . . . . 57 LYS N . 17262 1 520 . 1 1 57 57 ALA H H 1 7.79 0.02 . 1 . . . . 58 ALA H . 17262 1 521 . 1 1 57 57 ALA HA H 1 4.01 0.02 . 1 . . . . 58 ALA HA . 17262 1 522 . 1 1 57 57 ALA HB1 H 1 1.38 0.02 . 1 . . . . 58 ALA QB . 17262 1 523 . 1 1 57 57 ALA HB2 H 1 1.38 0.02 . 1 . . . . 58 ALA QB . 17262 1 524 . 1 1 57 57 ALA HB3 H 1 1.38 0.02 . 1 . . . . 58 ALA QB . 17262 1 525 . 1 1 57 57 ALA C C 13 174.4 0.3 . 1 . . . . 58 ALA C . 17262 1 526 . 1 1 57 57 ALA CA C 13 52.4 0.3 . 1 . . . . 58 ALA CA . 17262 1 527 . 1 1 57 57 ALA CB C 13 15.2 0.3 . 1 . . . . 58 ALA CB . 17262 1 528 . 1 1 57 57 ALA N N 15 122.2 0.3 . 1 . . . . 58 ALA N . 17262 1 529 . 1 1 58 58 ALA H H 1 7.96 0.02 . 1 . . . . 59 ALA H . 17262 1 530 . 1 1 58 58 ALA HA H 1 3.82 0.02 . 1 . . . . 59 ALA HA . 17262 1 531 . 1 1 58 58 ALA HB1 H 1 1.35 0.02 . 1 . . . . 59 ALA QB . 17262 1 532 . 1 1 58 58 ALA HB2 H 1 1.35 0.02 . 1 . . . . 59 ALA QB . 17262 1 533 . 1 1 58 58 ALA HB3 H 1 1.35 0.02 . 1 . . . . 59 ALA QB . 17262 1 534 . 1 1 58 58 ALA C C 13 176.0 0.3 . 1 . . . . 59 ALA C . 17262 1 535 . 1 1 58 58 ALA CA C 13 52.5 0.3 . 1 . . . . 59 ALA CA . 17262 1 536 . 1 1 58 58 ALA CB C 13 15.8 0.3 . 1 . . . . 59 ALA CB . 17262 1 537 . 1 1 58 58 ALA N N 15 120.9 0.3 . 1 . . . . 59 ALA N . 17262 1 538 . 1 1 59 59 ASP H H 1 7.97 0.02 . 1 . . . . 60 ASP H . 17262 1 539 . 1 1 59 59 ASP HA H 1 4.24 0.02 . 1 . . . . 60 ASP HA . 17262 1 540 . 1 1 59 59 ASP HB2 H 1 2.72 0.02 . 2 . . . . 60 ASP HB2 . 17262 1 541 . 1 1 59 59 ASP HB3 H 1 2.56 0.02 . 2 . . . . 60 ASP HB3 . 17262 1 542 . 1 1 59 59 ASP C C 13 176.4 0.3 . 1 . . . . 60 ASP C . 17262 1 543 . 1 1 59 59 ASP CA C 13 55.1 0.3 . 1 . . . . 60 ASP CA . 17262 1 544 . 1 1 59 59 ASP CB C 13 38.0 0.3 . 1 . . . . 60 ASP CB . 17262 1 545 . 1 1 59 59 ASP N N 15 117.5 0.3 . 1 . . . . 60 ASP N . 17262 1 546 . 1 1 60 60 LYS H H 1 7.47 0.02 . 1 . . . . 61 LYS H . 17262 1 547 . 1 1 60 60 LYS HA H 1 3.96 0.02 . 1 . . . . 61 LYS HA . 17262 1 548 . 1 1 60 60 LYS HG2 H 1 1.44 0.02 . 2 . . . . 61 LYS HG2 . 17262 1 549 . 1 1 60 60 LYS HG3 H 1 1.34 0.02 . 2 . . . . 61 LYS HG3 . 17262 1 550 . 1 1 60 60 LYS C C 13 176.2 0.3 . 1 . . . . 61 LYS C . 17262 1 551 . 1 1 60 60 LYS CA C 13 56.8 0.3 . 1 . . . . 61 LYS CA . 17262 1 552 . 1 1 60 60 LYS CB C 13 29.4 0.3 . 1 . . . . 61 LYS CB . 17262 1 553 . 1 1 60 60 LYS CD C 13 26.3 0.3 . 1 . . . . 61 LYS CD . 17262 1 554 . 1 1 60 60 LYS CE C 13 39.4 0.3 . 1 . . . . 61 LYS CE . 17262 1 555 . 1 1 60 60 LYS CG C 13 22.3 0.3 . 1 . . . . 61 LYS CG . 17262 1 556 . 1 1 60 60 LYS N N 15 119.4 0.3 . 1 . . . . 61 LYS N . 17262 1 557 . 1 1 61 61 LEU H H 1 7.50 0.02 . 1 . . . . 62 LEU H . 17262 1 558 . 1 1 61 61 LEU HA H 1 3.90 0.02 . 1 . . . . 62 LEU HA . 17262 1 559 . 1 1 61 61 LEU HB2 H 1 1.79 0.02 . 2 . . . . 62 LEU HB2 . 17262 1 560 . 1 1 61 61 LEU HB3 H 1 1.26 0.02 . 2 . . . . 62 LEU HB3 . 17262 1 561 . 1 1 61 61 LEU HG H 1 1.66 0.02 . 1 . . . . 62 LEU HG . 17262 1 562 . 1 1 61 61 LEU C C 13 177.5 0.3 . 1 . . . . 62 LEU C . 17262 1 563 . 1 1 61 61 LEU CA C 13 55.6 0.3 . 1 . . . . 62 LEU CA . 17262 1 564 . 1 1 61 61 LEU CB C 13 39.1 0.3 . 1 . . . . 62 LEU CB . 17262 1 565 . 1 1 61 61 LEU CD1 C 13 20.9 0.3 . 1 . . . . 62 LEU CD1 . 17262 1 566 . 1 1 61 61 LEU CD2 C 13 19.9 0.3 . 1 . . . . 62 LEU CD2 . 17262 1 567 . 1 1 61 61 LEU CG C 13 24.1 0.3 . 1 . . . . 62 LEU CG . 17262 1 568 . 1 1 61 61 LEU N N 15 119.1 0.3 . 1 . . . . 62 LEU N . 17262 1 569 . 1 1 62 62 ILE H H 1 7.96 0.02 . 1 . . . . 63 ILE H . 17262 1 570 . 1 1 62 62 ILE HA H 1 3.61 0.02 . 1 . . . . 63 ILE HA . 17262 1 571 . 1 1 62 62 ILE HB H 1 2.03 0.02 . 1 . . . . 63 ILE HB . 17262 1 572 . 1 1 62 62 ILE HG12 H 1 1.58 0.02 . 2 . . . . 63 ILE HG12 . 17262 1 573 . 1 1 62 62 ILE HG13 H 1 1.23 0.02 . 2 . . . . 63 ILE HG13 . 17262 1 574 . 1 1 62 62 ILE C C 13 175.6 0.3 . 1 . . . . 63 ILE C . 17262 1 575 . 1 1 62 62 ILE CA C 13 60.7 0.3 . 1 . . . . 63 ILE CA . 17262 1 576 . 1 1 62 62 ILE CB C 13 34.1 0.3 . 1 . . . . 63 ILE CB . 17262 1 577 . 1 1 62 62 ILE CD1 C 13 9.5 0.3 . 1 . . . . 63 ILE CD1 . 17262 1 578 . 1 1 62 62 ILE CG1 C 13 26.0 0.3 . 1 . . . . 63 ILE CG1 . 17262 1 579 . 1 1 62 62 ILE CG2 C 13 15.1 0.3 . 1 . . . . 63 ILE CG2 . 17262 1 580 . 1 1 62 62 ILE N N 15 117.8 0.3 . 1 . . . . 63 ILE N . 17262 1 581 . 1 1 63 63 GLN H H 1 7.86 0.02 . 1 . . . . 64 GLN H . 17262 1 582 . 1 1 63 63 GLN HA H 1 3.96 0.02 . 1 . . . . 64 GLN HA . 17262 1 583 . 1 1 63 63 GLN HB2 H 1 2.08 0.02 . 2 . . . . 64 GLN HB2 . 17262 1 584 . 1 1 63 63 GLN HB3 H 1 1.96 0.02 . 2 . . . . 64 GLN HB3 . 17262 1 585 . 1 1 63 63 GLN HE21 H 1 7.31 0.02 . 1 . . . . 64 GLN HE21 . 17262 1 586 . 1 1 63 63 GLN HE22 H 1 6.74 0.02 . 1 . . . . 64 GLN HE22 . 17262 1 587 . 1 1 63 63 GLN HG2 H 1 2.42 0.02 . 2 . . . . 64 GLN HG2 . 17262 1 588 . 1 1 63 63 GLN HG3 H 1 2.36 0.02 . 2 . . . . 64 GLN HG3 . 17262 1 589 . 1 1 63 63 GLN C C 13 174.7 0.3 . 1 . . . . 64 GLN C . 17262 1 590 . 1 1 63 63 GLN CA C 13 56.2 0.3 . 1 . . . . 64 GLN CA . 17262 1 591 . 1 1 63 63 GLN CB C 13 25.8 0.3 . 1 . . . . 64 GLN CB . 17262 1 592 . 1 1 63 63 GLN CG C 13 31.1 0.3 . 1 . . . . 64 GLN CG . 17262 1 593 . 1 1 63 63 GLN N N 15 119.8 0.3 . 1 . . . . 64 GLN N . 17262 1 594 . 1 1 63 63 GLN NE2 N 15 113.1 0.3 . 1 . . . . 64 GLN NE2 . 17262 1 595 . 1 1 64 64 ASN H H 1 7.32 0.02 . 1 . . . . 65 ASN H . 17262 1 596 . 1 1 64 64 ASN HA H 1 4.86 0.02 . 1 . . . . 65 ASN HA . 17262 1 597 . 1 1 64 64 ASN HB2 H 1 2.91 0.02 . 2 . . . . 65 ASN HB2 . 17262 1 598 . 1 1 64 64 ASN HB3 H 1 2.45 0.02 . 2 . . . . 65 ASN HB3 . 17262 1 599 . 1 1 64 64 ASN HD21 H 1 7.56 0.02 . 1 . . . . 65 ASN HD21 . 17262 1 600 . 1 1 64 64 ASN HD22 H 1 6.96 0.02 . 1 . . . . 65 ASN HD22 . 17262 1 601 . 1 1 64 64 ASN C C 13 171.9 0.3 . 1 . . . . 65 ASN C . 17262 1 602 . 1 1 64 64 ASN CA C 13 49.6 0.3 . 1 . . . . 65 ASN CA . 17262 1 603 . 1 1 64 64 ASN CB C 13 36.5 0.3 . 1 . . . . 65 ASN CB . 17262 1 604 . 1 1 64 64 ASN N N 15 115.4 0.3 . 1 . . . . 65 ASN N . 17262 1 605 . 1 1 64 64 ASN ND2 N 15 113.1 0.3 . 1 . . . . 65 ASN ND2 . 17262 1 606 . 1 1 65 65 LEU H H 1 6.98 0.02 . 1 . . . . 66 LEU H . 17262 1 607 . 1 1 65 65 LEU HA H 1 3.86 0.02 . 1 . . . . 66 LEU HA . 17262 1 608 . 1 1 65 65 LEU HB2 H 1 1.70 0.02 . 2 . . . . 66 LEU HB2 . 17262 1 609 . 1 1 65 65 LEU HB3 H 1 1.53 0.02 . 2 . . . . 66 LEU HB3 . 17262 1 610 . 1 1 65 65 LEU HG H 1 0.52 0.02 . 1 . . . . 66 LEU HG . 17262 1 611 . 1 1 65 65 LEU C C 13 175.6 0.3 . 1 . . . . 66 LEU C . 17262 1 612 . 1 1 65 65 LEU CA C 13 56.8 0.3 . 1 . . . . 66 LEU CA . 17262 1 613 . 1 1 65 65 LEU CB C 13 40.4 0.3 . 1 . . . . 66 LEU CB . 17262 1 614 . 1 1 65 65 LEU CD1 C 13 22.1 0.3 . 1 . . . . 66 LEU CD1 . 17262 1 615 . 1 1 65 65 LEU CD2 C 13 23.2 0.3 . 1 . . . . 66 LEU CD2 . 17262 1 616 . 1 1 65 65 LEU CG C 13 24.0 0.3 . 1 . . . . 66 LEU CG . 17262 1 617 . 1 1 65 65 LEU N N 15 120.5 0.3 . 1 . . . . 66 LEU N . 17262 1 618 . 1 1 66 66 ASP H H 1 8.12 0.02 . 1 . . . . 67 ASP H . 17262 1 619 . 1 1 66 66 ASP HA H 1 4.60 0.02 . 1 . . . . 67 ASP HA . 17262 1 620 . 1 1 66 66 ASP HB2 H 1 2.70 0.02 . 2 . . . . 67 ASP HB2 . 17262 1 621 . 1 1 66 66 ASP HB3 H 1 2.09 0.02 . 2 . . . . 67 ASP HB3 . 17262 1 622 . 1 1 66 66 ASP C C 13 174.8 0.3 . 1 . . . . 67 ASP C . 17262 1 623 . 1 1 66 66 ASP CA C 13 49.0 0.3 . 1 . . . . 67 ASP CA . 17262 1 624 . 1 1 66 66 ASP CB C 13 35.5 0.3 . 1 . . . . 67 ASP CB . 17262 1 625 . 1 1 66 66 ASP N N 15 114.4 0.3 . 1 . . . . 67 ASP N . 17262 1 626 . 1 1 67 67 ALA H H 1 7.52 0.02 . 1 . . . . 68 ALA H . 17262 1 627 . 1 1 67 67 ALA HA H 1 3.77 0.02 . 1 . . . . 68 ALA HA . 17262 1 628 . 1 1 67 67 ALA HB1 H 1 1.42 0.02 . 1 . . . . 68 ALA QB . 17262 1 629 . 1 1 67 67 ALA HB2 H 1 1.42 0.02 . 1 . . . . 68 ALA QB . 17262 1 630 . 1 1 67 67 ALA HB3 H 1 1.42 0.02 . 1 . . . . 68 ALA QB . 17262 1 631 . 1 1 67 67 ALA C C 13 175.4 0.3 . 1 . . . . 68 ALA C . 17262 1 632 . 1 1 67 67 ALA CA C 13 52.5 0.3 . 1 . . . . 68 ALA CA . 17262 1 633 . 1 1 67 67 ALA CB C 13 16.5 0.3 . 1 . . . . 68 ALA CB . 17262 1 634 . 1 1 67 67 ALA N N 15 129.5 0.3 . 1 . . . . 68 ALA N . 17262 1 635 . 1 1 68 68 ASN H H 1 7.69 0.02 . 1 . . . . 69 ASN H . 17262 1 636 . 1 1 68 68 ASN HA H 1 4.65 0.02 . 1 . . . . 69 ASN HA . 17262 1 637 . 1 1 68 68 ASN HB2 H 1 3.21 0.02 . 2 . . . . 69 ASN HB2 . 17262 1 638 . 1 1 68 68 ASN HB3 H 1 2.73 0.02 . 2 . . . . 69 ASN HB3 . 17262 1 639 . 1 1 68 68 ASN HD21 H 1 7.91 0.02 . 1 . . . . 69 ASN HD21 . 17262 1 640 . 1 1 68 68 ASN HD22 H 1 6.57 0.02 . 1 . . . . 69 ASN HD22 . 17262 1 641 . 1 1 68 68 ASN C C 13 172.5 0.3 . 1 . . . . 69 ASN C . 17262 1 642 . 1 1 68 68 ASN CA C 13 48.3 0.3 . 1 . . . . 69 ASN CA . 17262 1 643 . 1 1 68 68 ASN CB C 13 34.3 0.3 . 1 . . . . 69 ASN CB . 17262 1 644 . 1 1 68 68 ASN N N 15 110.4 0.3 . 1 . . . . 69 ASN N . 17262 1 645 . 1 1 68 68 ASN ND2 N 15 112.5 0.3 . 1 . . . . 69 ASN ND2 . 17262 1 646 . 1 1 69 69 HIS H H 1 7.65 0.02 . 1 . . . . 70 HIS H . 17262 1 647 . 1 1 69 69 HIS HA H 1 4.09 0.02 . 1 . . . . 70 HIS HA . 17262 1 648 . 1 1 69 69 HIS HB2 H 1 3.32 0.02 . 2 . . . . 70 HIS HB2 . 17262 1 649 . 1 1 69 69 HIS HB3 H 1 3.26 0.02 . 2 . . . . 70 HIS HB3 . 17262 1 650 . 1 1 69 69 HIS C C 13 171.3 0.3 . 1 . . . . 70 HIS C . 17262 1 651 . 1 1 69 69 HIS CA C 13 54.3 0.3 . 1 . . . . 70 HIS CA . 17262 1 652 . 1 1 69 69 HIS CB C 13 23.4 0.3 . 1 . . . . 70 HIS CB . 17262 1 653 . 1 1 69 69 HIS N N 15 113.7 0.3 . 1 . . . . 70 HIS N . 17262 1 654 . 1 1 70 70 ASP H H 1 8.14 0.02 . 1 . . . . 71 ASP H . 17262 1 655 . 1 1 70 70 ASP HA H 1 4.68 0.02 . 1 . . . . 71 ASP HA . 17262 1 656 . 1 1 70 70 ASP HB2 H 1 3.04 0.02 . 2 . . . . 71 ASP HB2 . 17262 1 657 . 1 1 70 70 ASP HB3 H 1 2.33 0.02 . 2 . . . . 71 ASP HB3 . 17262 1 658 . 1 1 70 70 ASP C C 13 175.3 0.3 . 1 . . . . 71 ASP C . 17262 1 659 . 1 1 70 70 ASP CA C 13 50.9 0.3 . 1 . . . . 71 ASP CA . 17262 1 660 . 1 1 70 70 ASP CB C 13 38.5 0.3 . 1 . . . . 71 ASP CB . 17262 1 661 . 1 1 70 70 ASP N N 15 117.2 0.3 . 1 . . . . 71 ASP N . 17262 1 662 . 1 1 71 71 GLY H H 1 10.23 0.02 . 1 . . . . 72 GLY H . 17262 1 663 . 1 1 71 71 GLY HA2 H 1 4.13 0.02 . 2 . . . . 72 GLY HA2 . 17262 1 664 . 1 1 71 71 GLY HA3 H 1 3.53 0.02 . 2 . . . . 72 GLY HA3 . 17262 1 665 . 1 1 71 71 GLY C C 13 170.6 0.3 . 1 . . . . 72 GLY C . 17262 1 666 . 1 1 71 71 GLY CA C 13 43.2 0.3 . 1 . . . . 72 GLY CA . 17262 1 667 . 1 1 71 71 GLY N N 15 112.4 0.3 . 1 . . . . 72 GLY N . 17262 1 668 . 1 1 72 72 ARG H H 1 8.08 0.02 . 1 . . . . 73 ARG H . 17262 1 669 . 1 1 72 72 ARG HA H 1 4.71 0.02 . 1 . . . . 73 ARG HA . 17262 1 670 . 1 1 72 72 ARG HB2 H 1 1.66 0.02 . 2 . . . . 73 ARG HB2 . 17262 1 671 . 1 1 72 72 ARG HB3 H 1 1.61 0.02 . 2 . . . . 73 ARG HB3 . 17262 1 672 . 1 1 72 72 ARG HD2 H 1 3.14 0.02 . 2 . . . . 73 ARG HD2 . 17262 1 673 . 1 1 72 72 ARG HD3 H 1 3.07 0.02 . 2 . . . . 73 ARG HD3 . 17262 1 674 . 1 1 72 72 ARG HE H 1 7.09 0.02 . 1 . . . . 73 ARG HE . 17262 1 675 . 1 1 72 72 ARG C C 13 171.8 0.3 . 1 . . . . 73 ARG C . 17262 1 676 . 1 1 72 72 ARG CA C 13 51.1 0.3 . 1 . . . . 73 ARG CA . 17262 1 677 . 1 1 72 72 ARG CB C 13 30.5 0.3 . 1 . . . . 73 ARG CB . 17262 1 678 . 1 1 72 72 ARG CD C 13 41.0 0.3 . 1 . . . . 73 ARG CD . 17262 1 679 . 1 1 72 72 ARG CG C 13 24.5 0.3 . 1 . . . . 73 ARG CG . 17262 1 680 . 1 1 72 72 ARG N N 15 119.1 0.3 . 1 . . . . 73 ARG N . 17262 1 681 . 1 1 72 72 ARG NE N 15 125.0 0.3 . 1 . . . . 73 ARG NE . 17262 1 682 . 1 1 73 73 ILE H H 1 9.04 0.02 . 1 . . . . 74 ILE H . 17262 1 683 . 1 1 73 73 ILE HA H 1 4.93 0.02 . 1 . . . . 74 ILE HA . 17262 1 684 . 1 1 73 73 ILE HB H 1 2.01 0.02 . 1 . . . . 74 ILE HB . 17262 1 685 . 1 1 73 73 ILE C C 13 172.8 0.3 . 1 . . . . 74 ILE C . 17262 1 686 . 1 1 73 73 ILE CA C 13 55.0 0.3 . 1 . . . . 74 ILE CA . 17262 1 687 . 1 1 73 73 ILE CB C 13 32.9 0.3 . 1 . . . . 74 ILE CB . 17262 1 688 . 1 1 73 73 ILE CD1 C 13 7.1 0.3 . 1 . . . . 74 ILE CD1 . 17262 1 689 . 1 1 73 73 ILE CG1 C 13 23.6 0.3 . 1 . . . . 74 ILE CG1 . 17262 1 690 . 1 1 73 73 ILE CG2 C 13 14.5 0.3 . 1 . . . . 74 ILE CG2 . 17262 1 691 . 1 1 73 73 ILE N N 15 126.4 0.3 . 1 . . . . 74 ILE N . 17262 1 692 . 1 1 74 74 SER H H 1 8.90 0.02 . 1 . . . . 75 SER H . 17262 1 693 . 1 1 74 74 SER HA H 1 4.72 0.02 . 1 . . . . 75 SER HA . 17262 1 694 . 1 1 74 74 SER HB2 H 1 4.34 0.02 . 2 . . . . 75 SER HB2 . 17262 1 695 . 1 1 74 74 SER HB3 H 1 3.88 0.02 . 2 . . . . 75 SER HB3 . 17262 1 696 . 1 1 74 74 SER C C 13 172.8 0.3 . 1 . . . . 75 SER C . 17262 1 697 . 1 1 74 74 SER CA C 13 53.7 0.3 . 1 . . . . 75 SER CA . 17262 1 698 . 1 1 74 74 SER CB C 13 63.2 0.3 . 1 . . . . 75 SER CB . 17262 1 699 . 1 1 74 74 SER N N 15 122.6 0.3 . 1 . . . . 75 SER N . 17262 1 700 . 1 1 75 75 PHE H H 1 9.17 0.02 . 1 . . . . 76 PHE H . 17262 1 701 . 1 1 75 75 PHE HA H 1 2.76 0.02 . 1 . . . . 76 PHE HA . 17262 1 702 . 1 1 75 75 PHE HB2 H 1 2.70 0.02 . 2 . . . . 76 PHE HB2 . 17262 1 703 . 1 1 75 75 PHE HB3 H 1 2.40 0.02 . 2 . . . . 76 PHE HB3 . 17262 1 704 . 1 1 75 75 PHE C C 13 173.9 0.3 . 1 . . . . 76 PHE C . 17262 1 705 . 1 1 75 75 PHE CA C 13 60.2 0.3 . 1 . . . . 76 PHE CA . 17262 1 706 . 1 1 75 75 PHE CB C 13 35.7 0.3 . 1 . . . . 76 PHE CB . 17262 1 707 . 1 1 75 75 PHE N N 15 122.8 0.3 . 1 . . . . 76 PHE N . 17262 1 708 . 1 1 76 76 ASP H H 1 8.46 0.02 . 1 . . . . 77 ASP H . 17262 1 709 . 1 1 76 76 ASP HA H 1 4.17 0.02 . 1 . . . . 77 ASP HA . 17262 1 710 . 1 1 76 76 ASP HB2 H 1 2.62 0.02 . 2 . . . . 77 ASP HB2 . 17262 1 711 . 1 1 76 76 ASP HB3 H 1 2.50 0.02 . 2 . . . . 77 ASP HB3 . 17262 1 712 . 1 1 76 76 ASP C C 13 176.1 0.3 . 1 . . . . 77 ASP C . 17262 1 713 . 1 1 76 76 ASP CA C 13 54.7 0.3 . 1 . . . . 77 ASP CA . 17262 1 714 . 1 1 76 76 ASP CB C 13 37.7 0.3 . 1 . . . . 77 ASP CB . 17262 1 715 . 1 1 76 76 ASP N N 15 115.6 0.3 . 1 . . . . 77 ASP N . 17262 1 716 . 1 1 77 77 GLU H H 1 7.47 0.02 . 1 . . . . 78 GLU H . 17262 1 717 . 1 1 77 77 GLU HA H 1 3.94 0.02 . 1 . . . . 78 GLU HA . 17262 1 718 . 1 1 77 77 GLU HG2 H 1 2.42 0.02 . 2 . . . . 78 GLU HG2 . 17262 1 719 . 1 1 77 77 GLU HG3 H 1 2.37 0.02 . 2 . . . . 78 GLU HG3 . 17262 1 720 . 1 1 77 77 GLU C C 13 176.7 0.3 . 1 . . . . 78 GLU C . 17262 1 721 . 1 1 77 77 GLU CA C 13 56.1 0.3 . 1 . . . . 78 GLU CA . 17262 1 722 . 1 1 77 77 GLU CB C 13 26.3 0.3 . 1 . . . . 78 GLU CB . 17262 1 723 . 1 1 77 77 GLU CG C 13 33.8 0.3 . 1 . . . . 78 GLU CG . 17262 1 724 . 1 1 77 77 GLU N N 15 121.9 0.3 . 1 . . . . 78 GLU N . 17262 1 725 . 1 1 78 78 TYR H H 1 7.86 0.02 . 1 . . . . 79 TYR H . 17262 1 726 . 1 1 78 78 TYR HA H 1 3.86 0.02 . 1 . . . . 79 TYR HA . 17262 1 727 . 1 1 78 78 TYR HB2 H 1 2.82 0.02 . 2 . . . . 79 TYR HB2 . 17262 1 728 . 1 1 78 78 TYR HB3 H 1 2.85 0.02 . 2 . . . . 79 TYR HB3 . 17262 1 729 . 1 1 78 78 TYR C C 13 172.5 0.3 . 1 . . . . 79 TYR C . 17262 1 730 . 1 1 78 78 TYR CA C 13 57.7 0.3 . 1 . . . . 79 TYR CA . 17262 1 731 . 1 1 78 78 TYR CB C 13 35.9 0.3 . 1 . . . . 79 TYR CB . 17262 1 732 . 1 1 78 78 TYR N N 15 122.2 0.3 . 1 . . . . 79 TYR N . 17262 1 733 . 1 1 79 79 TRP H H 1 9.22 0.02 . 1 . . . . 80 TRP H . 17262 1 734 . 1 1 79 79 TRP HA H 1 3.54 0.02 . 1 . . . . 80 TRP HA . 17262 1 735 . 1 1 79 79 TRP HB2 H 1 3.09 0.02 . 2 . . . . 80 TRP HB2 . 17262 1 736 . 1 1 79 79 TRP HB3 H 1 2.68 0.02 . 2 . . . . 80 TRP HB3 . 17262 1 737 . 1 1 79 79 TRP C C 13 177.7 0.3 . 1 . . . . 80 TRP C . 17262 1 738 . 1 1 79 79 TRP CA C 13 58.7 0.3 . 1 . . . . 80 TRP CA . 17262 1 739 . 1 1 79 79 TRP CB C 13 26.4 0.3 . 1 . . . . 80 TRP CB . 17262 1 740 . 1 1 79 79 TRP N N 15 123.0 0.3 . 1 . . . . 80 TRP N . 17262 1 741 . 1 1 80 80 THR H H 1 8.23 0.02 . 1 . . . . 81 THR H . 17262 1 742 . 1 1 80 80 THR HA H 1 3.88 0.02 . 1 . . . . 81 THR HA . 17262 1 743 . 1 1 80 80 THR HB H 1 4.22 0.02 . 1 . . . . 81 THR HB . 17262 1 744 . 1 1 80 80 THR C C 13 172.5 0.3 . 1 . . . . 81 THR C . 17262 1 745 . 1 1 80 80 THR CA C 13 64.5 0.3 . 1 . . . . 81 THR CA . 17262 1 746 . 1 1 80 80 THR CB C 13 66.4 0.3 . 1 . . . . 81 THR CB . 17262 1 747 . 1 1 80 80 THR CG2 C 13 19.0 0.3 . 1 . . . . 81 THR CG2 . 17262 1 748 . 1 1 80 80 THR N N 15 117.5 0.3 . 1 . . . . 81 THR N . 17262 1 749 . 1 1 81 81 LEU H H 1 8.36 0.02 . 1 . . . . 82 LEU H . 17262 1 750 . 1 1 81 81 LEU HA H 1 3.92 0.02 . 1 . . . . 82 LEU HA . 17262 1 751 . 1 1 81 81 LEU HB2 H 1 1.54 0.02 . 2 . . . . 82 LEU HB2 . 17262 1 752 . 1 1 81 81 LEU HB3 H 1 1.42 0.02 . 2 . . . . 82 LEU HB3 . 17262 1 753 . 1 1 81 81 LEU HG H 1 1.67 0.02 . 1 . . . . 82 LEU HG . 17262 1 754 . 1 1 81 81 LEU C C 13 174.8 0.3 . 1 . . . . 82 LEU C . 17262 1 755 . 1 1 81 81 LEU CA C 13 55.8 0.3 . 1 . . . . 82 LEU CA . 17262 1 756 . 1 1 81 81 LEU CB C 13 38.1 0.3 . 1 . . . . 82 LEU CB . 17262 1 757 . 1 1 81 81 LEU CD1 C 13 20.7 0.3 . 1 . . . . 82 LEU CD1 . 17262 1 758 . 1 1 81 81 LEU CD2 C 13 22.4 0.3 . 1 . . . . 82 LEU CD2 . 17262 1 759 . 1 1 81 81 LEU CG C 13 24.3 0.3 . 1 . . . . 82 LEU CG . 17262 1 760 . 1 1 81 81 LEU N N 15 122.3 0.3 . 1 . . . . 82 LEU N . 17262 1 761 . 1 1 82 82 ILE H H 1 7.65 0.02 . 1 . . . . 83 ILE H . 17262 1 762 . 1 1 82 82 ILE HA H 1 3.21 0.02 . 1 . . . . 83 ILE HA . 17262 1 763 . 1 1 82 82 ILE HB H 1 1.49 0.02 . 1 . . . . 83 ILE HB . 17262 1 764 . 1 1 82 82 ILE HG12 H 1 0.93 0.02 . 2 . . . . 83 ILE HG12 . 17262 1 765 . 1 1 82 82 ILE HG13 H 1 0.70 0.02 . 2 . . . . 83 ILE HG13 . 17262 1 766 . 1 1 82 82 ILE C C 13 177.2 0.3 . 1 . . . . 83 ILE C . 17262 1 767 . 1 1 82 82 ILE CA C 13 60.2 0.3 . 1 . . . . 83 ILE CA . 17262 1 768 . 1 1 82 82 ILE CB C 13 32.2 0.3 . 1 . . . . 83 ILE CB . 17262 1 769 . 1 1 82 82 ILE CD1 C 13 5.6 0.3 . 1 . . . . 83 ILE CD1 . 17262 1 770 . 1 1 82 82 ILE CG1 C 13 23.4 0.3 . 1 . . . . 83 ILE CG1 . 17262 1 771 . 1 1 82 82 ILE CG2 C 13 14.9 0.3 . 1 . . . . 83 ILE CG2 . 17262 1 772 . 1 1 82 82 ILE N N 15 115.6 0.3 . 1 . . . . 83 ILE N . 17262 1 773 . 1 1 83 83 GLY H H 1 8.12 0.02 . 1 . . . . 84 GLY H . 17262 1 774 . 1 1 83 83 GLY HA2 H 1 2.69 0.02 . 2 . . . . 84 GLY HA2 . 17262 1 775 . 1 1 83 83 GLY HA3 H 1 1.77 0.02 . 2 . . . . 84 GLY HA3 . 17262 1 776 . 1 1 83 83 GLY C C 13 173.5 0.3 . 1 . . . . 84 GLY C . 17262 1 777 . 1 1 83 83 GLY CA C 13 43.6 0.3 . 1 . . . . 84 GLY CA . 17262 1 778 . 1 1 83 83 GLY N N 15 110.2 0.3 . 1 . . . . 84 GLY N . 17262 1 779 . 1 1 84 84 GLY H H 1 8.10 0.02 . 1 . . . . 85 GLY H . 17262 1 780 . 1 1 84 84 GLY HA2 H 1 3.74 0.02 . 2 . . . . 85 GLY HA2 . 17262 1 781 . 1 1 84 84 GLY HA3 H 1 3.52 0.02 . 2 . . . . 85 GLY HA3 . 17262 1 782 . 1 1 84 84 GLY C C 13 173.0 0.3 . 1 . . . . 85 GLY C . 17262 1 783 . 1 1 84 84 GLY CA C 13 43.6 0.3 . 1 . . . . 85 GLY CA . 17262 1 784 . 1 1 84 84 GLY N N 15 111.1 0.3 . 1 . . . . 85 GLY N . 17262 1 785 . 1 1 85 85 ILE H H 1 7.33 0.02 . 1 . . . . 86 ILE H . 17262 1 786 . 1 1 85 85 ILE HA H 1 3.63 0.02 . 1 . . . . 86 ILE HA . 17262 1 787 . 1 1 85 85 ILE HB H 1 1.57 0.02 . 1 . . . . 86 ILE HB . 17262 1 788 . 1 1 85 85 ILE HG12 H 1 0.88 0.02 . 2 . . . . 86 ILE HG12 . 17262 1 789 . 1 1 85 85 ILE HG13 H 1 1.56 0.02 . 2 . . . . 86 ILE HG13 . 17262 1 790 . 1 1 85 85 ILE C C 13 173.8 0.3 . 1 . . . . 86 ILE C . 17262 1 791 . 1 1 85 85 ILE CA C 13 60.7 0.3 . 1 . . . . 86 ILE CA . 17262 1 792 . 1 1 85 85 ILE CB C 13 36.2 0.3 . 1 . . . . 86 ILE CB . 17262 1 793 . 1 1 85 85 ILE CD1 C 13 11.5 0.3 . 1 . . . . 86 ILE CD1 . 17262 1 794 . 1 1 85 85 ILE CG1 C 13 25.6 0.3 . 1 . . . . 86 ILE CG1 . 17262 1 795 . 1 1 85 85 ILE CG2 C 13 14.0 0.3 . 1 . . . . 86 ILE CG2 . 17262 1 796 . 1 1 85 85 ILE N N 15 119.5 0.3 . 1 . . . . 86 ILE N . 17262 1 797 . 1 1 86 86 THR H H 1 7.38 0.02 . 1 . . . . 87 THR H . 17262 1 798 . 1 1 86 86 THR HA H 1 3.33 0.02 . 1 . . . . 87 THR HA . 17262 1 799 . 1 1 86 86 THR HB H 1 3.08 0.02 . 1 . . . . 87 THR HB . 17262 1 800 . 1 1 86 86 THR C C 13 173.0 0.3 . 1 . . . . 87 THR C . 17262 1 801 . 1 1 86 86 THR CA C 13 63.7 0.3 . 1 . . . . 87 THR CA . 17262 1 802 . 1 1 86 86 THR CB C 13 66.2 0.3 . 1 . . . . 87 THR CB . 17262 1 803 . 1 1 86 86 THR CG2 C 13 19.6 0.3 . 1 . . . . 87 THR CG2 . 17262 1 804 . 1 1 86 86 THR N N 15 113.8 0.3 . 1 . . . . 87 THR N . 17262 1 805 . 1 1 87 87 GLY H H 1 7.94 0.02 . 1 . . . . 88 GLY H . 17262 1 806 . 1 1 87 87 GLY HA2 H 1 3.97 0.02 . 2 . . . . 88 GLY HA2 . 17262 1 807 . 1 1 87 87 GLY HA3 H 1 3.02 0.02 . 2 . . . . 88 GLY HA3 . 17262 1 808 . 1 1 87 87 GLY CA C 13 46.2 0.3 . 1 . . . . 88 GLY CA . 17262 1 809 . 1 1 87 87 GLY N N 15 107.3 0.3 . 1 . . . . 88 GLY N . 17262 1 810 . 1 1 88 88 PRO HA H 1 4.27 0.02 . 1 . . . . 89 PRO HA . 17262 1 811 . 1 1 88 88 PRO HB2 H 1 2.34 0.02 . 2 . . . . 89 PRO HB2 . 17262 1 812 . 1 1 88 88 PRO HB3 H 1 1.64 0.02 . 2 . . . . 89 PRO HB3 . 17262 1 813 . 1 1 88 88 PRO HD2 H 1 3.29 0.02 . 2 . . . . 89 PRO HD2 . 17262 1 814 . 1 1 88 88 PRO HD3 H 1 3.22 0.02 . 2 . . . . 89 PRO HD3 . 17262 1 815 . 1 1 88 88 PRO HG2 H 1 1.94 0.02 . 2 . . . . 89 PRO HG2 . 17262 1 816 . 1 1 88 88 PRO HG3 H 1 1.76 0.02 . 2 . . . . 89 PRO HG3 . 17262 1 817 . 1 1 88 88 PRO C C 13 175.0 0.3 . 1 . . . . 89 PRO C . 17262 1 818 . 1 1 88 88 PRO CA C 13 62.5 0.3 . 1 . . . . 89 PRO CA . 17262 1 819 . 1 1 88 88 PRO CB C 13 30.4 0.3 . 1 . . . . 89 PRO CB . 17262 1 820 . 1 1 88 88 PRO CD C 13 49.3 0.3 . 1 . . . . 89 PRO CD . 17262 1 821 . 1 1 88 88 PRO CG C 13 25.3 0.3 . 1 . . . . 89 PRO CG . 17262 1 822 . 1 1 89 89 ILE H H 1 7.09 0.02 . 1 . . . . 90 ILE H . 17262 1 823 . 1 1 89 89 ILE HA H 1 4.55 0.02 . 1 . . . . 90 ILE HA . 17262 1 824 . 1 1 89 89 ILE HB H 1 2.18 0.02 . 1 . . . . 90 ILE HB . 17262 1 825 . 1 1 89 89 ILE HG12 H 1 1.33 0.02 . 2 . . . . 90 ILE HG12 . 17262 1 826 . 1 1 89 89 ILE HG13 H 1 1.23 0.02 . 2 . . . . 90 ILE HG13 . 17262 1 827 . 1 1 89 89 ILE C C 13 173.2 0.3 . 1 . . . . 90 ILE C . 17262 1 828 . 1 1 89 89 ILE CA C 13 58.2 0.3 . 1 . . . . 90 ILE CA . 17262 1 829 . 1 1 89 89 ILE CB C 13 36.5 0.3 . 1 . . . . 90 ILE CB . 17262 1 830 . 1 1 89 89 ILE CD1 C 13 11.5 0.3 . 1 . . . . 90 ILE CD1 . 17262 1 831 . 1 1 89 89 ILE CG1 C 13 23.5 0.3 . 1 . . . . 90 ILE CG1 . 17262 1 832 . 1 1 89 89 ILE CG2 C 13 15.2 0.3 . 1 . . . . 90 ILE CG2 . 17262 1 833 . 1 1 89 89 ILE N N 15 107.7 0.3 . 1 . . . . 90 ILE N . 17262 1 834 . 1 1 90 90 ALA H H 1 7.52 0.02 . 1 . . . . 91 ALA H . 17262 1 835 . 1 1 90 90 ALA HA H 1 3.63 0.02 . 1 . . . . 91 ALA HA . 17262 1 836 . 1 1 90 90 ALA HB1 H 1 0.79 0.02 . 1 . . . . 91 ALA QB . 17262 1 837 . 1 1 90 90 ALA HB2 H 1 0.79 0.02 . 1 . . . . 91 ALA QB . 17262 1 838 . 1 1 90 90 ALA HB3 H 1 0.79 0.02 . 1 . . . . 91 ALA QB . 17262 1 839 . 1 1 90 90 ALA C C 13 175.6 0.3 . 1 . . . . 91 ALA C . 17262 1 840 . 1 1 90 90 ALA CA C 13 53.7 0.3 . 1 . . . . 91 ALA CA . 17262 1 841 . 1 1 90 90 ALA CB C 13 14.6 0.3 . 1 . . . . 91 ALA CB . 17262 1 842 . 1 1 90 90 ALA N N 15 127.3 0.3 . 1 . . . . 91 ALA N . 17262 1 843 . 1 1 91 91 LYS H H 1 8.26 0.02 . 1 . . . . 92 LYS H . 17262 1 844 . 1 1 91 91 LYS HA H 1 3.96 0.02 . 1 . . . . 92 LYS HA . 17262 1 845 . 1 1 91 91 LYS HB2 H 1 1.79 0.02 . 2 . . . . 92 LYS HB2 . 17262 1 846 . 1 1 91 91 LYS HB3 H 1 1.73 0.02 . 2 . . . . 92 LYS HB3 . 17262 1 847 . 1 1 91 91 LYS HG2 H 1 1.38 0.02 . 2 . . . . 92 LYS HG2 . 17262 1 848 . 1 1 91 91 LYS HG3 H 1 1.32 0.02 . 2 . . . . 92 LYS HG3 . 17262 1 849 . 1 1 91 91 LYS C C 13 175.6 0.3 . 1 . . . . 92 LYS C . 17262 1 850 . 1 1 91 91 LYS CA C 13 56.8 0.3 . 1 . . . . 92 LYS CA . 17262 1 851 . 1 1 91 91 LYS CB C 13 29.4 0.3 . 1 . . . . 92 LYS CB . 17262 1 852 . 1 1 91 91 LYS CD C 13 26.6 0.3 . 1 . . . . 92 LYS CD . 17262 1 853 . 1 1 91 91 LYS CE C 13 39.8 0.3 . 1 . . . . 92 LYS CE . 17262 1 854 . 1 1 91 91 LYS CG C 13 22.1 0.3 . 1 . . . . 92 LYS CG . 17262 1 855 . 1 1 91 91 LYS N N 15 116.5 0.3 . 1 . . . . 92 LYS N . 17262 1 856 . 1 1 92 92 LEU H H 1 7.19 0.02 . 1 . . . . 93 LEU H . 17262 1 857 . 1 1 92 92 LEU HA H 1 4.04 0.02 . 1 . . . . 93 LEU HA . 17262 1 858 . 1 1 92 92 LEU HB2 H 1 1.74 0.02 . 2 . . . . 93 LEU HB2 . 17262 1 859 . 1 1 92 92 LEU HB3 H 1 1.65 0.02 . 2 . . . . 93 LEU HB3 . 17262 1 860 . 1 1 92 92 LEU HG H 1 1.58 0.02 . 1 . . . . 93 LEU HG . 17262 1 861 . 1 1 92 92 LEU C C 13 177.1 0.3 . 1 . . . . 93 LEU C . 17262 1 862 . 1 1 92 92 LEU CA C 13 55.6 0.3 . 1 . . . . 93 LEU CA . 17262 1 863 . 1 1 92 92 LEU CB C 13 39.2 0.3 . 1 . . . . 93 LEU CB . 17262 1 864 . 1 1 92 92 LEU CD1 C 13 22.2 0.3 . 1 . . . . 93 LEU CD1 . 17262 1 865 . 1 1 92 92 LEU CD2 C 13 21.5 0.3 . 1 . . . . 93 LEU CD2 . 17262 1 866 . 1 1 92 92 LEU CG C 13 24.5 0.3 . 1 . . . . 93 LEU CG . 17262 1 867 . 1 1 92 92 LEU N N 15 120.4 0.3 . 1 . . . . 93 LEU N . 17262 1 868 . 1 1 93 93 ILE H H 1 8.49 0.02 . 1 . . . . 94 ILE H . 17262 1 869 . 1 1 93 93 ILE HA H 1 3.57 0.02 . 1 . . . . 94 ILE HA . 17262 1 870 . 1 1 93 93 ILE HB H 1 1.99 0.02 . 1 . . . . 94 ILE HB . 17262 1 871 . 1 1 93 93 ILE HG12 H 1 1.64 0.02 . 2 . . . . 94 ILE HG12 . 17262 1 872 . 1 1 93 93 ILE HG13 H 1 1.05 0.02 . 2 . . . . 94 ILE HG13 . 17262 1 873 . 1 1 93 93 ILE C C 13 173.5 0.3 . 1 . . . . 94 ILE C . 17262 1 874 . 1 1 93 93 ILE CA C 13 62.0 0.3 . 1 . . . . 94 ILE CA . 17262 1 875 . 1 1 93 93 ILE CB C 13 35.1 0.3 . 1 . . . . 94 ILE CB . 17262 1 876 . 1 1 93 93 ILE CD1 C 13 10.7 0.3 . 1 . . . . 94 ILE CD1 . 17262 1 877 . 1 1 93 93 ILE CG1 C 13 25.9 0.3 . 1 . . . . 94 ILE CG1 . 17262 1 878 . 1 1 93 93 ILE CG2 C 13 15.1 0.3 . 1 . . . . 94 ILE CG2 . 17262 1 879 . 1 1 93 93 ILE N N 15 120.0 0.3 . 1 . . . . 94 ILE N . 17262 1 880 . 1 1 94 94 HIS H H 1 8.17 0.02 . 1 . . . . 95 HIS H . 17262 1 881 . 1 1 94 94 HIS HA H 1 4.46 0.02 . 1 . . . . 95 HIS HA . 17262 1 882 . 1 1 94 94 HIS HB2 H 1 2.89 0.02 . 2 . . . . 95 HIS HB2 . 17262 1 883 . 1 1 94 94 HIS HB3 H 1 2.85 0.02 . 2 . . . . 95 HIS HB3 . 17262 1 884 . 1 1 94 94 HIS C C 13 174.4 0.3 . 1 . . . . 95 HIS C . 17262 1 885 . 1 1 94 94 HIS CA C 13 55.7 0.3 . 1 . . . . 95 HIS CA . 17262 1 886 . 1 1 94 94 HIS CB C 13 26.3 0.3 . 1 . . . . 95 HIS CB . 17262 1 887 . 1 1 94 94 HIS N N 15 116.1 0.3 . 1 . . . . 95 HIS N . 17262 1 888 . 1 1 95 95 GLU H H 1 8.27 0.02 . 1 . . . . 96 GLU H . 17262 1 889 . 1 1 95 95 GLU HA H 1 3.68 0.02 . 1 . . . . 96 GLU HA . 17262 1 890 . 1 1 95 95 GLU HB2 H 1 2.03 0.02 . 2 . . . . 96 GLU HB2 . 17262 1 891 . 1 1 95 95 GLU HB3 H 1 1.92 0.02 . 2 . . . . 96 GLU HB3 . 17262 1 892 . 1 1 95 95 GLU HG2 H 1 2.38 0.02 . 2 . . . . 96 GLU HG2 . 17262 1 893 . 1 1 95 95 GLU HG3 H 1 2.12 0.02 . 2 . . . . 96 GLU HG3 . 17262 1 894 . 1 1 95 95 GLU C C 13 176.4 0.3 . 1 . . . . 96 GLU C . 17262 1 895 . 1 1 95 95 GLU CA C 13 56.3 0.3 . 1 . . . . 96 GLU CA . 17262 1 896 . 1 1 95 95 GLU CB C 13 26.6 0.3 . 1 . . . . 96 GLU CB . 17262 1 897 . 1 1 95 95 GLU CG C 13 33.8 0.3 . 1 . . . . 96 GLU CG . 17262 1 898 . 1 1 95 95 GLU N N 15 118.3 0.3 . 1 . . . . 96 GLU N . 17262 1 899 . 1 1 96 96 GLN H H 1 8.07 0.02 . 1 . . . . 97 GLN H . 17262 1 900 . 1 1 96 96 GLN HA H 1 4.01 0.02 . 1 . . . . 97 GLN HA . 17262 1 901 . 1 1 96 96 GLN HB2 H 1 2.17 0.02 . 2 . . . . 97 GLN HB2 . 17262 1 902 . 1 1 96 96 GLN HB3 H 1 2.09 0.02 . 2 . . . . 97 GLN HB3 . 17262 1 903 . 1 1 96 96 GLN HE21 H 1 7.49 0.02 . 1 . . . . 97 GLN HE21 . 17262 1 904 . 1 1 96 96 GLN HE22 H 1 6.71 0.02 . 1 . . . . 97 GLN HE22 . 17262 1 905 . 1 1 96 96 GLN HG2 H 1 2.45 0.02 . 2 . . . . 97 GLN HG2 . 17262 1 906 . 1 1 96 96 GLN HG3 H 1 2.34 0.02 . 2 . . . . 97 GLN HG3 . 17262 1 907 . 1 1 96 96 GLN C C 13 175.8 0.3 . 1 . . . . 97 GLN C . 17262 1 908 . 1 1 96 96 GLN CA C 13 55.7 0.3 . 1 . . . . 97 GLN CA . 17262 1 909 . 1 1 96 96 GLN CB C 13 26.0 0.3 . 1 . . . . 97 GLN CB . 17262 1 910 . 1 1 96 96 GLN CG C 13 31.6 0.3 . 1 . . . . 97 GLN CG . 17262 1 911 . 1 1 96 96 GLN N N 15 118.8 0.3 . 1 . . . . 97 GLN N . 17262 1 912 . 1 1 96 96 GLN NE2 N 15 110.6 0.3 . 1 . . . . 97 GLN NE2 . 17262 1 913 . 1 1 97 97 GLU H H 1 8.04 0.02 . 1 . . . . 98 GLU H . 17262 1 914 . 1 1 97 97 GLU HA H 1 4.03 0.02 . 1 . . . . 98 GLU HA . 17262 1 915 . 1 1 97 97 GLU HB2 H 1 2.08 0.02 . 2 . . . . 98 GLU HB2 . 17262 1 916 . 1 1 97 97 GLU HB3 H 1 1.97 0.02 . 2 . . . . 98 GLU HB3 . 17262 1 917 . 1 1 97 97 GLU C C 13 175.4 0.3 . 1 . . . . 98 GLU C . 17262 1 918 . 1 1 97 97 GLU CA C 13 55.1 0.3 . 1 . . . . 98 GLU CA . 17262 1 919 . 1 1 97 97 GLU CB C 13 26.0 0.3 . 1 . . . . 98 GLU CB . 17262 1 920 . 1 1 97 97 GLU CG C 13 31.6 0.3 . 1 . . . . 98 GLU CG . 17262 1 921 . 1 1 97 97 GLU N N 15 119.2 0.3 . 1 . . . . 98 GLU N . 17262 1 922 . 1 1 98 98 GLN H H 1 7.79 0.02 . 1 . . . . 99 GLN H . 17262 1 923 . 1 1 98 98 GLN HA H 1 4.00 0.02 . 1 . . . . 99 GLN HA . 17262 1 924 . 1 1 98 98 GLN HB2 H 1 1.83 0.02 . 2 . . . . 99 GLN HB2 . 17262 1 925 . 1 1 98 98 GLN HB3 H 1 1.80 0.02 . 2 . . . . 99 GLN HB3 . 17262 1 926 . 1 1 98 98 GLN HE21 H 1 7.45 0.02 . 1 . . . . 99 GLN HE21 . 17262 1 927 . 1 1 98 98 GLN HE22 H 1 6.77 0.02 . 1 . . . . 99 GLN HE22 . 17262 1 928 . 1 1 98 98 GLN HG2 H 1 2.04 0.02 . 2 . . . . 99 GLN HG2 . 17262 1 929 . 1 1 98 98 GLN HG3 H 1 1.94 0.02 . 2 . . . . 99 GLN HG3 . 17262 1 930 . 1 1 98 98 GLN C C 13 174.2 0.3 . 1 . . . . 99 GLN C . 17262 1 931 . 1 1 98 98 GLN CA C 13 54.4 0.3 . 1 . . . . 99 GLN CA . 17262 1 932 . 1 1 98 98 GLN CB C 13 26.5 0.3 . 1 . . . . 99 GLN CB . 17262 1 933 . 1 1 98 98 GLN CG C 13 31.0 0.3 . 1 . . . . 99 GLN CG . 17262 1 934 . 1 1 98 98 GLN N N 15 118.0 0.3 . 1 . . . . 99 GLN N . 17262 1 935 . 1 1 98 98 GLN NE2 N 15 111.9 0.3 . 1 . . . . 99 GLN NE2 . 17262 1 936 . 1 1 99 99 GLN H H 1 7.80 0.02 . 1 . . . . 100 GLN H . 17262 1 937 . 1 1 99 99 GLN HA H 1 4.18 0.02 . 1 . . . . 100 GLN HA . 17262 1 938 . 1 1 99 99 GLN HB2 H 1 2.08 0.02 . 2 . . . . 100 GLN HB2 . 17262 1 939 . 1 1 99 99 GLN HB3 H 1 1.96 0.02 . 2 . . . . 100 GLN HB3 . 17262 1 940 . 1 1 99 99 GLN HE21 H 1 7.45 0.02 . 1 . . . . 100 GLN HE21 . 17262 1 941 . 1 1 99 99 GLN HE22 H 1 6.81 0.02 . 1 . . . . 100 GLN HE22 . 17262 1 942 . 1 1 99 99 GLN HG2 H 1 2.42 0.02 . 2 . . . . 100 GLN HG2 . 17262 1 943 . 1 1 99 99 GLN HG3 H 1 2.35 0.02 . 2 . . . . 100 GLN HG3 . 17262 1 944 . 1 1 99 99 GLN C C 13 173.7 0.3 . 1 . . . . 100 GLN C . 17262 1 945 . 1 1 99 99 GLN CA C 13 53.7 0.3 . 1 . . . . 100 GLN CA . 17262 1 946 . 1 1 99 99 GLN CB C 13 26.5 0.3 . 1 . . . . 100 GLN CB . 17262 1 947 . 1 1 99 99 GLN CG C 13 31.1 0.3 . 1 . . . . 100 GLN CG . 17262 1 948 . 1 1 99 99 GLN N N 15 118.8 0.3 . 1 . . . . 100 GLN N . 17262 1 949 . 1 1 99 99 GLN NE2 N 15 111.8 0.3 . 1 . . . . 100 GLN NE2 . 17262 1 950 . 1 1 100 100 SER H H 1 8.05 0.02 . 1 . . . . 101 SER H . 17262 1 951 . 1 1 100 100 SER HA H 1 4.41 0.02 . 1 . . . . 101 SER HA . 17262 1 952 . 1 1 100 100 SER C C 13 171.9 0.3 . 1 . . . . 101 SER C . 17262 1 953 . 1 1 100 100 SER CA C 13 56.2 0.3 . 1 . . . . 101 SER CA . 17262 1 954 . 1 1 100 100 SER CB C 13 61.3 0.3 . 1 . . . . 101 SER CB . 17262 1 955 . 1 1 100 100 SER N N 15 115.7 0.3 . 1 . . . . 101 SER N . 17262 1 956 . 1 1 101 101 SER H H 1 8.19 0.02 . 1 . . . . 102 SER H . 17262 1 957 . 1 1 101 101 SER HA H 1 4.47 0.02 . 1 . . . . 102 SER HA . 17262 1 958 . 1 1 101 101 SER C C 13 171.0 0.3 . 1 . . . . 102 SER C . 17262 1 959 . 1 1 101 101 SER CA C 13 55.9 0.3 . 1 . . . . 102 SER CA . 17262 1 960 . 1 1 101 101 SER CB C 13 61.3 0.3 . 1 . . . . 102 SER CB . 17262 1 961 . 1 1 101 101 SER N N 15 117.8 0.3 . 1 . . . . 102 SER N . 17262 1 962 . 1 1 102 102 SER H H 1 7.95 0.02 . 1 . . . . 103 SER H . 17262 1 963 . 1 1 102 102 SER HA H 1 4.22 0.02 . 1 . . . . 103 SER HA . 17262 1 964 . 1 1 102 102 SER CA C 13 57.5 0.3 . 1 . . . . 103 SER CA . 17262 1 965 . 1 1 102 102 SER CB C 13 62.5 0.3 . 1 . . . . 103 SER CB . 17262 1 966 . 1 1 102 102 SER N N 15 122.9 0.3 . 1 . . . . 103 SER N . 17262 1 stop_ save_