data_15418 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15418 _Entry.Title ; NMR structure of the S100A6 dimer in complex with a binding fragment of the Siah-1 interacting protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-06 _Entry.Accession_date 2007-08-06 _Entry.Last_release_date 2008-10-29 _Entry.Original_release_date 2008-10-29 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 Young-Tae Lee . . . 15418 2 Walter Chazin . J. . 15418 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15418 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID beta-catenin . 15418 'E3 ligase complex' . 15418 S100A6 . 15418 'Siah-1 interacting protein' . 15418 ubiquitination . 15418 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15418 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 295 15418 '15N chemical shifts' 113 15418 '1H chemical shifts' 391 15418 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-10-29 2007-08-06 original author . 15418 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1JWD 'Entry containing restraints of S100A6' 15418 PDB 2JTT 'BMRB Entry Tracking System' 15418 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15418 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18803400 _Citation.Full_citation . _Citation.Title ; Structure of the S100A6 complex with a fragment from the C-terminal domain of Siah-1 interacting protein: a novel mode for S100 protein target recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 41 _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 10921 _Citation.Page_last 10932 _Citation.Year 2008 _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 Young-Tae Lee . . . 15418 1 2 Yoana Dimitrova . N. . 15418 1 3 Gabriela Schneider . . . 15418 1 4 Whitney Ridenour . B. . 15418 1 5 Shibani Bhattacharya . . . 15418 1 6 Sarah Soss . E. . 15418 1 7 Richard Caprioli . M. . 15418 1 8 Anna Filipek . . . 15418 1 9 Walter Chazin . J. . 15418 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15418 _Assembly.ID 1 _Assembly.Name 'Complex of S100A6 and SIP(189-219)' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 28200 _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 'protein, 1' 1 $S100A6 A . yes native no no . . . 15418 1 2 'protein, 2' 1 $S100A6 B . yes native no no . . . 15418 1 3 'peptide, 1' 2 $SIP(189-219) C . yes native no no . . . 15418 1 4 'peptide, 2' 2 $SIP(189-219) D . yes native no no . . . 15418 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2JTT . . 'solution NMR' . 'Structure of S100A6 and SIP peptide that is reported in this study' . 15418 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100A6 _Entity.Sf_category entity _Entity.Sf_framecode S100A6 _Entity.Entry_ID 15418 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100A6 _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 ; MASPLDQAIGLLIGIFHKYS GKEGDKHTLSKKELKELIQK ELTIGSKLQDAEIVKLMDDL DRNKDQEVNFQEYITFLGAL AMIYNEALKG ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10168.827 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 4430 . "CALCYCLIN (RABBIT)" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 2 no PDB 1A03 . "The Three-Dimensional Structure Of Ca2+-Bound Calcyclin: Implications For Ca2+-Signal Transduction By S100 Proteins, Nmr, 20 St" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 3 no PDB 1CNP . "The Structure Of Calcyclin Reveals A Novel Homodimeric Fold For S100 Ca2+-Binding Proteins, Nmr, 22 Structures" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 4 no PDB 1JWD . "Ca2+-Induced Structural Changes In Calcyclin: High- Resolution Solution Structure Of Ca2+-Bound Calcyclin." . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 5 no PDB 2CNP . "High Resolution Solution Structure Of Apo Rabbit Calcyclin, Nmr, 22 Structures" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 6 no PDB 2JTT . "Solution Structure Of Calcium Loaded S100a6 Bound To C- Terminal Siah-1 Interacting Protein" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 7 no DBJ BAA01707 . "calcyclin [Oryctolagus sp.]" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 8 no REF NP_001182671 . "protein S100-A6 [Oryctolagus cuniculus]" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 9 no SP P30801 . "RecName: Full=Protein S100-A6; AltName: Full=Calcyclin; AltName: Full=Lung 10 kDa protein; AltName: Full=S100 calcium-binding p" . . . . . 100.00 90 100.00 100.00 7.69e-56 . . . . 15418 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15418 1 2 . ALA . 15418 1 3 . SER . 15418 1 4 . PRO . 15418 1 5 . LEU . 15418 1 6 . ASP . 15418 1 7 . GLN . 15418 1 8 . ALA . 15418 1 9 . ILE . 15418 1 10 . GLY . 15418 1 11 . LEU . 15418 1 12 . LEU . 15418 1 13 . ILE . 15418 1 14 . GLY . 15418 1 15 . ILE . 15418 1 16 . PHE . 15418 1 17 . HIS . 15418 1 18 . LYS . 15418 1 19 . TYR . 15418 1 20 . SER . 15418 1 21 . GLY . 15418 1 22 . LYS . 15418 1 23 . GLU . 15418 1 24 . GLY . 15418 1 25 . ASP . 15418 1 26 . LYS . 15418 1 27 . HIS . 15418 1 28 . THR . 15418 1 29 . LEU . 15418 1 30 . SER . 15418 1 31 . LYS . 15418 1 32 . LYS . 15418 1 33 . GLU . 15418 1 34 . LEU . 15418 1 35 . LYS . 15418 1 36 . GLU . 15418 1 37 . LEU . 15418 1 38 . ILE . 15418 1 39 . GLN . 15418 1 40 . LYS . 15418 1 41 . GLU . 15418 1 42 . LEU . 15418 1 43 . THR . 15418 1 44 . ILE . 15418 1 45 . GLY . 15418 1 46 . SER . 15418 1 47 . LYS . 15418 1 48 . LEU . 15418 1 49 . GLN . 15418 1 50 . ASP . 15418 1 51 . ALA . 15418 1 52 . GLU . 15418 1 53 . ILE . 15418 1 54 . VAL . 15418 1 55 . LYS . 15418 1 56 . LEU . 15418 1 57 . MET . 15418 1 58 . ASP . 15418 1 59 . ASP . 15418 1 60 . LEU . 15418 1 61 . ASP . 15418 1 62 . ARG . 15418 1 63 . ASN . 15418 1 64 . LYS . 15418 1 65 . ASP . 15418 1 66 . GLN . 15418 1 67 . GLU . 15418 1 68 . VAL . 15418 1 69 . ASN . 15418 1 70 . PHE . 15418 1 71 . GLN . 15418 1 72 . GLU . 15418 1 73 . TYR . 15418 1 74 . ILE . 15418 1 75 . THR . 15418 1 76 . PHE . 15418 1 77 . LEU . 15418 1 78 . GLY . 15418 1 79 . ALA . 15418 1 80 . LEU . 15418 1 81 . ALA . 15418 1 82 . MET . 15418 1 83 . ILE . 15418 1 84 . TYR . 15418 1 85 . ASN . 15418 1 86 . GLU . 15418 1 87 . ALA . 15418 1 88 . LEU . 15418 1 89 . LYS . 15418 1 90 . GLY . 15418 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15418 1 . ALA 2 2 15418 1 . SER 3 3 15418 1 . PRO 4 4 15418 1 . LEU 5 5 15418 1 . ASP 6 6 15418 1 . GLN 7 7 15418 1 . ALA 8 8 15418 1 . ILE 9 9 15418 1 . GLY 10 10 15418 1 . LEU 11 11 15418 1 . LEU 12 12 15418 1 . ILE 13 13 15418 1 . GLY 14 14 15418 1 . ILE 15 15 15418 1 . PHE 16 16 15418 1 . HIS 17 17 15418 1 . LYS 18 18 15418 1 . TYR 19 19 15418 1 . SER 20 20 15418 1 . GLY 21 21 15418 1 . LYS 22 22 15418 1 . GLU 23 23 15418 1 . GLY 24 24 15418 1 . ASP 25 25 15418 1 . LYS 26 26 15418 1 . HIS 27 27 15418 1 . THR 28 28 15418 1 . LEU 29 29 15418 1 . SER 30 30 15418 1 . LYS 31 31 15418 1 . LYS 32 32 15418 1 . GLU 33 33 15418 1 . LEU 34 34 15418 1 . LYS 35 35 15418 1 . GLU 36 36 15418 1 . LEU 37 37 15418 1 . ILE 38 38 15418 1 . GLN 39 39 15418 1 . LYS 40 40 15418 1 . GLU 41 41 15418 1 . LEU 42 42 15418 1 . THR 43 43 15418 1 . ILE 44 44 15418 1 . GLY 45 45 15418 1 . SER 46 46 15418 1 . LYS 47 47 15418 1 . LEU 48 48 15418 1 . GLN 49 49 15418 1 . ASP 50 50 15418 1 . ALA 51 51 15418 1 . GLU 52 52 15418 1 . ILE 53 53 15418 1 . VAL 54 54 15418 1 . LYS 55 55 15418 1 . LEU 56 56 15418 1 . MET 57 57 15418 1 . ASP 58 58 15418 1 . ASP 59 59 15418 1 . LEU 60 60 15418 1 . ASP 61 61 15418 1 . ARG 62 62 15418 1 . ASN 63 63 15418 1 . LYS 64 64 15418 1 . ASP 65 65 15418 1 . GLN 66 66 15418 1 . GLU 67 67 15418 1 . VAL 68 68 15418 1 . ASN 69 69 15418 1 . PHE 70 70 15418 1 . GLN 71 71 15418 1 . GLU 72 72 15418 1 . TYR 73 73 15418 1 . ILE 74 74 15418 1 . THR 75 75 15418 1 . PHE 76 76 15418 1 . LEU 77 77 15418 1 . GLY 78 78 15418 1 . ALA 79 79 15418 1 . LEU 80 80 15418 1 . ALA 81 81 15418 1 . MET 82 82 15418 1 . ILE 83 83 15418 1 . TYR 84 84 15418 1 . ASN 85 85 15418 1 . GLU 86 86 15418 1 . ALA 87 87 15418 1 . LEU 88 88 15418 1 . LYS 89 89 15418 1 . GLY 90 90 15418 1 stop_ save_ save_SIP(189-219) _Entity.Sf_category entity _Entity.Sf_framecode SIP(189-219) _Entity.Entry_ID 15418 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name SIP(189-219) _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGSSEGLMNVLKKIYEDGD DDMKRTINKAWVESR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'First 4 residues (GPGS) represents residual tag.' _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment 'S100A6 binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3648.154 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-31 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JTT . "Solution Structure Of Calcium Loaded S100a6 Bound To C- Terminal Siah-1 Interacting Protein" . . . . . 100.00 35 100.00 100.00 1.09e-15 . . . . 15418 2 2 no DBJ BAE01932 . "unnamed protein product [Macaca fascicularis]" . . . . . 88.57 228 100.00 100.00 4.24e-12 . . . . 15418 2 3 no DBJ BAG36086 . "unnamed protein product [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 4 no DBJ BAG52713 . "unnamed protein product [Homo sapiens]" . . . . . 88.57 201 100.00 100.00 5.82e-12 . . . . 15418 2 5 no EMBL CAA22910 . "hypothetical protein [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 6 no EMBL CAH92462 . "hypothetical protein [Pongo abelii]" . . . . . 88.57 228 100.00 100.00 4.32e-12 . . . . 15418 2 7 no GB AAC16757 . "calcyclin binding protein [Mus musculus]" . . . . . 88.57 247 100.00 100.00 4.33e-12 . . . . 15418 2 8 no GB AAC21458 . "calcyclin binding protein [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 9 no GB AAG34170 . "calcyclin binding protein [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 10 no GB AAH05975 . "Calcyclin binding protein [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 11 no GB AAH22352 . "Calcyclin binding protein [Homo sapiens]" . . . . . 88.57 228 100.00 100.00 4.28e-12 . . . . 15418 2 12 no REF NP_001004208 . "calcyclin-binding protein [Rattus norvegicus]" . . . . . 88.57 229 100.00 100.00 4.05e-12 . . . . 15418 2 13 no REF NP_001007215 . "calcyclin-binding protein isoform 2 [Homo sapiens]" . . . . . 88.57 185 100.00 100.00 4.93e-12 . . . . 15418 2 14 no REF NP_001029981 . "calcyclin-binding protein [Bos taurus]" . . . . . 88.57 230 100.00 100.00 4.28e-12 . . . . 15418 2 15 no REF NP_001127554 . "calcyclin-binding protein [Pongo abelii]" . . . . . 88.57 228 100.00 100.00 4.32e-12 . . . . 15418 2 16 no REF NP_001253590 . "calcyclin-binding protein [Macaca mulatta]" . . . . . 88.57 228 100.00 100.00 4.24e-12 . . . . 15418 2 17 no SP Q3T168 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Bos taurus]" . . . . . 88.57 230 100.00 100.00 4.28e-12 . . . . 15418 2 18 no SP Q4R4P3 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Macaca fascicularis]" . . . . . 88.57 228 100.00 100.00 4.24e-12 . . . . 15418 2 19 no SP Q5R6Z8 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Pongo abelii]" . . . . . 88.57 228 100.00 100.00 4.32e-12 . . . . 15418 2 20 no SP Q6AYK6 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP [Rattus norvegicus]" . . . . . 88.57 229 100.00 100.00 4.05e-12 . . . . 15418 2 21 no SP Q9CXW3 . "RecName: Full=Calcyclin-binding protein; Short=CacyBP; AltName: Full=Siah-interacting protein [Mus musculus]" . . . . . 88.57 229 100.00 100.00 3.97e-12 . . . . 15418 2 22 no TPG DAA21139 . "TPA: calcyclin-binding protein [Bos taurus]" . . . . . 88.57 230 100.00 100.00 4.28e-12 . . . . 15418 2 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 -4 GLY . 15418 2 2 -3 PRO . 15418 2 3 -2 GLY . 15418 2 4 -1 SER . 15418 2 5 189 SER . 15418 2 6 190 GLU . 15418 2 7 191 GLY . 15418 2 8 192 LEU . 15418 2 9 193 MET . 15418 2 10 194 ASN . 15418 2 11 195 VAL . 15418 2 12 196 LEU . 15418 2 13 197 LYS . 15418 2 14 198 LYS . 15418 2 15 199 ILE . 15418 2 16 200 TYR . 15418 2 17 201 GLU . 15418 2 18 202 ASP . 15418 2 19 203 GLY . 15418 2 20 204 ASP . 15418 2 21 205 ASP . 15418 2 22 206 ASP . 15418 2 23 207 MET . 15418 2 24 208 LYS . 15418 2 25 209 ARG . 15418 2 26 210 THR . 15418 2 27 211 ILE . 15418 2 28 212 ASN . 15418 2 29 213 LYS . 15418 2 30 214 ALA . 15418 2 31 215 TRP . 15418 2 32 216 VAL . 15418 2 33 217 GLU . 15418 2 34 218 SER . 15418 2 35 219 ARG . 15418 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15418 2 . PRO 2 2 15418 2 . GLY 3 3 15418 2 . SER 4 4 15418 2 . SER 5 5 15418 2 . GLU 6 6 15418 2 . GLY 7 7 15418 2 . LEU 8 8 15418 2 . MET 9 9 15418 2 . ASN 10 10 15418 2 . VAL 11 11 15418 2 . LEU 12 12 15418 2 . LYS 13 13 15418 2 . LYS 14 14 15418 2 . ILE 15 15 15418 2 . TYR 16 16 15418 2 . GLU 17 17 15418 2 . ASP 18 18 15418 2 . GLY 19 19 15418 2 . ASP 20 20 15418 2 . ASP 21 21 15418 2 . ASP 22 22 15418 2 . MET 23 23 15418 2 . LYS 24 24 15418 2 . ARG 25 25 15418 2 . THR 26 26 15418 2 . ILE 27 27 15418 2 . ASN 28 28 15418 2 . LYS 29 29 15418 2 . ALA 30 30 15418 2 . TRP 31 31 15418 2 . VAL 32 32 15418 2 . GLU 33 33 15418 2 . SER 34 34 15418 2 . ARG 35 35 15418 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 15418 _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 $S100A6 . 9986 organism . 'Oryctolagus cuniculus' rabbit . . Eukaryota Metazoa Oryctolagus cuniculus . . . . . . . . . . . . . . . . . . . . . 15418 1 2 2 $SIP(189-219) . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 15418 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 15418 _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 $S100A6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . . . . pET1120 . . . . . . 15418 1 2 2 $SIP(189-219) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pBG102 . . . . . . 15418 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_D-SIP_U-A6 _Sample.Sf_category sample _Sample.Sf_framecode D-SIP_U-A6 _Sample.Entry_ID 15418 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains double-labeled SIP(189-219) and unlabeled S100A6. 2% TFE(trifluoroethanol) was added to improve spectral quality.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/5% D2O/2% d-TFE' _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 SIP(189-219) '[U-100% 13C; U-100% 15N]' . . 2 $SIP(189-219) . . 1 . . mM . . . . 15418 1 2 S100A6 'natural abundance' . . 1 $S100A6 . . 1 . . mM . . . . 15418 1 3 TRIS [U-2H] . . . . . . 0.05 . . mM . . . . 15418 1 4 Ca2+ 'natural abundance' . . . . . . 0.01 . . mM . . . . 15418 1 5 H2O . . . . . . . 93 . . % . . . . 15418 1 6 D2O . . . . . . . 5 . . % . . . . 15418 1 7 d-TFE . . . . . . . 2 . . % . . . . 15418 1 stop_ save_ save_15-SIP_U-A6 _Sample.Sf_category sample _Sample.Sf_framecode 15-SIP_U-A6 _Sample.Entry_ID 15418 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains 15N-labeled SIP(189-219) and unlabeled S100A6. 2% d-TFE was added to improve spectral quality' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/5% D2O/2% d-TFE' _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 SIP(189-219) '[U-100% 15N]' . . 2 $SIP(189-219) . . 1 . . mM . . . . 15418 2 2 S100A6 'natural abundance' . . 1 $S100A6 . . 1 . . mM . . . . 15418 2 3 TRIS [U-2H] . . . . . . 0.05 . . mM . . . . 15418 2 4 Ca2+ 'natural abundance' . . . . . . 0.01 . . mM . . . . 15418 2 5 H2O . . . . . . . 93 . . % . . . . 15418 2 6 D2O . . . . . . . 5 . . % . . . . 15418 2 7 d-TFE . . . . . . . 2 . . % . . . . 15418 2 stop_ save_ save_13-SIP_U-A6 _Sample.Sf_category sample _Sample.Sf_framecode 13-SIP_U-A6 _Sample.Entry_ID 15418 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains 13C-labeled SIP(189-219) and unlabeled S100A6. 2% d-TFE was added to improve spectral quality.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% D2O/2% d-TFE' _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 SIP(189-219) '[U-100% 13C]' . . 2 $SIP(189-219) . . 1 . . mM . . . . 15418 3 2 S100A6 'natural abundance' . . 1 $S100A6 . . 1 . . mM . . . . 15418 3 3 TRIS [U-2H] . . . . . . 0.05 . . mM . . . . 15418 3 4 Ca2+ 'natural abundance' . . . . . . 0.01 . . mM . . . . 15418 3 5 D2O . . . . . . . 98 . . % . . . . 15418 3 6 d-TFE . . . . . . . 2 . . % . . . . 15418 3 stop_ save_ save_13-SIP_15-A6 _Sample.Sf_category sample _Sample.Sf_framecode 13-SIP_15-A6 _Sample.Entry_ID 15418 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains 13C-labeled SIP(189-219) and 15N-labeled S100A6. 2% TFE was added to improve spectral quality.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/5% D2O/2% d-TFE' _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 SIP(189-219) '[U-100% 13C]' . . 2 $SIP(189-219) . . 2.3 . . mM . . . . 15418 4 2 S100A6 '[U-100% 15N]' . . 1 $S100A6 . . 2.3 . . mM . . . . 15418 4 3 TRIS [U-2H] . . . . . . 0.05 . . mM . . . . 15418 4 4 Ca2+ 'natural abundance' . . . . . . 0.01 . . mM . . . . 15418 4 5 H2O . . . . . . . 93 . . % . . . . 15418 4 6 D2O . . . . . . . 5 . . % . . . . 15418 4 7 d-TFE . . . . . . . 2 . . % . . . . 15418 4 stop_ save_ save_U-SIP_D_A6 _Sample.Sf_category sample _Sample.Sf_framecode U-SIP_D_A6 _Sample.Entry_ID 15418 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Contains unlabeled SIP(189-219) and double-labeled S100A6. 2% TFE was added to improve spectral quality.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/5% D2O/2% d-TFE' _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 SIP(189-219) 'natural abundance' . . 2 $SIP(189-219) . . 1 . . mM . . . . 15418 5 2 S100A6 '[U-100% 13C; U-100% 15N]' . . 1 $S100A6 . . 1 . . mM . . . . 15418 5 3 TRIS [U-2H] . . . . . . 0.05 . . mM . . . . 15418 5 4 Ca2+ 'natural abundance' . . . . . . 0.01 . . mM . . . . 15418 5 5 H2O . . . . . . . 93 . . % . . . . 15418 5 6 D2O . . . . . . . 5 . . % . . . . 15418 5 7 d-TFE . . . . . . . 2 . . % . . . . 15418 5 stop_ save_ ####################### # Sample conditions # ####################### save_All_samples _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode All_samples _Sample_condition_list.Entry_ID 15418 _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' 0.08 . M 15418 1 pH 6.5 . pH 15418 1 pressure 1 . atm 15418 1 temperature 318 . K 15418 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15418 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15418 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15418 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15418 _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' . . 15418 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure calculation' 15418 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 15418 _Software.ID 3 _Software.Name AMBER _Software.Version 9 _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 Koll' . . 15418 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15418 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15418 _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 15418 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 15418 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 15418 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 15418 _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 . . . 15418 1 2 spectrometer_2 Bruker Avance . 600 . . . 15418 1 3 spectrometer_3 Bruker Avance . 600 . . . 15418 1 4 spectrometer_4 Bruker Avance . 800 . . . 15418 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 15418 _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 $15-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $15-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 3 '3D HNCA' no . . . . . . . . . . 1 $D-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 4 '3D HNCACB' no . . . . . . . . . . 1 $D-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $D-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 6 '3D HNCO' no . . . . . . . . . . 1 $D-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $13-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $13-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $13-SIP_U-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 10 '3D 13C-filtered 15N-edited NOESY' no . . . . . . . . . . 4 $13-SIP_15-A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $U-SIP_D_A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 12 '3D HNCA' no . . . . . . . . . . 5 $U-SIP_D_A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 1 13 '3D CBCA(CO)NH' no . . . . . . . . . . 5 $U-SIP_D_A6 isotropic . . 1 $All_samples . . . . . . . . . . . . . . . . . . . . . 15418 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 15418 _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 water protons . . . . ppm 4.582 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15418 1 H 1 water protons . . . . ppm 4.582 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 15418 1 N 15 water protons . . . . ppm 4.582 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15418 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 15418 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $All_samples _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' . . . 15418 1 3 '3D HNCA' . . . 15418 1 4 '3D HNCACB' . . . 15418 1 5 '3D CBCA(CO)NH' . . . 15418 1 6 '3D HNCO' . . . 15418 1 7 '2D 1H-13C HSQC' . . . 15418 1 8 '3D HCCH-TOCSY' . . . 15418 1 11 '2D 1H-15N HSQC' . . . 15418 1 12 '3D HNCA' . . . 15418 1 13 '3D CBCA(CO)NH' . . . 15418 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 15418 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.605 0.02 . 1 . . . . 1 M HA . 15418 1 2 . 1 1 1 1 MET HG2 H 1 2.576 0.02 . 1 . . . . 1 M QG . 15418 1 3 . 1 1 1 1 MET HG3 H 1 2.576 0.02 . 1 . . . . 1 M QG . 15418 1 4 . 1 1 1 1 MET CA C 13 53.669 0.107 . 1 . . . . 1 M CA . 15418 1 5 . 1 1 1 1 MET CB C 13 33.436 0.5 . 1 . . . . 1 M CB . 15418 1 6 . 1 1 2 2 ALA H H 1 8.191 0.073 . 1 . . . . 2 A HN . 15418 1 7 . 1 1 2 2 ALA CA C 13 51.957 0.130 . 1 . . . . 2 A CA . 15418 1 8 . 1 1 2 2 ALA CB C 13 19.580 0.5 . 1 . . . . 2 A CB . 15418 1 9 . 1 1 2 2 ALA N N 15 124.666 0.024 . 1 . . . . 2 A N . 15418 1 10 . 1 1 3 3 SER H H 1 8.829 0.079 . 1 . . . . 3 S HN . 15418 1 11 . 1 1 3 3 SER CA C 13 57.221 0.5 . 1 . . . . 3 S CA . 15418 1 12 . 1 1 3 3 SER N N 15 119.917 0.053 . 1 . . . . 3 S N . 15418 1 13 . 1 1 4 4 PRO CA C 13 66.688 0.094 . 1 . . . . 4 P CA . 15418 1 14 . 1 1 4 4 PRO CB C 13 32.553 0.5 . 1 . . . . 4 P CB . 15418 1 15 . 1 1 5 5 LEU H H 1 9.146 0.079 . 1 . . . . 5 L HN . 15418 1 16 . 1 1 5 5 LEU CA C 13 59.017 0.068 . 1 . . . . 5 L CA . 15418 1 17 . 1 1 5 5 LEU CB C 13 42.341 0.5 . 1 . . . . 5 L CB . 15418 1 18 . 1 1 5 5 LEU N N 15 117.902 0.038 . 1 . . . . 5 L N . 15418 1 19 . 1 1 6 6 ASP H H 1 7.572 0.072 . 1 . . . . 6 D HN . 15418 1 20 . 1 1 6 6 ASP CA C 13 57.997 0.096 . 1 . . . . 6 D CA . 15418 1 21 . 1 1 6 6 ASP CB C 13 40.910 0.5 . 1 . . . . 6 D CB . 15418 1 22 . 1 1 6 6 ASP N N 15 118.259 0.028 . 1 . . . . 6 D N . 15418 1 23 . 1 1 7 7 GLN H H 1 8.660 0.073 . 1 . . . . 7 Q HN . 15418 1 24 . 1 1 7 7 GLN HA H 1 4.064 0.02 . 1 . . . . 7 Q HA . 15418 1 25 . 1 1 7 7 GLN HB2 H 1 2.284 0.02 . 1 . . . . 7 Q QB . 15418 1 26 . 1 1 7 7 GLN HB3 H 1 2.284 0.02 . 1 . . . . 7 Q QB . 15418 1 27 . 1 1 7 7 GLN HG2 H 1 2.495 0.02 . 1 . . . . 7 Q QG . 15418 1 28 . 1 1 7 7 GLN HG3 H 1 2.495 0.02 . 1 . . . . 7 Q QG . 15418 1 29 . 1 1 7 7 GLN CA C 13 59.270 0.122 . 1 . . . . 7 Q CA . 15418 1 30 . 1 1 7 7 GLN CB C 13 28.468 0.5 . 1 . . . . 7 Q CB . 15418 1 31 . 1 1 7 7 GLN N N 15 119.558 0.024 . 1 . . . . 7 Q N . 15418 1 32 . 1 1 8 8 ALA H H 1 8.253 0.067 . 1 . . . . 8 A HN . 15418 1 33 . 1 1 8 8 ALA CA C 13 55.519 0.087 . 1 . . . . 8 A CA . 15418 1 34 . 1 1 8 8 ALA CB C 13 18.113 0.5 . 1 . . . . 8 A CB . 15418 1 35 . 1 1 8 8 ALA N N 15 123.628 0.033 . 1 . . . . 8 A N . 15418 1 36 . 1 1 9 9 ILE H H 1 8.134 0.062 . 1 . . . . 9 I HN . 15418 1 37 . 1 1 9 9 ILE CA C 13 65.261 0.048 . 1 . . . . 9 I CA . 15418 1 38 . 1 1 9 9 ILE CB C 13 37.023 0.5 . 1 . . . . 9 I CB . 15418 1 39 . 1 1 9 9 ILE N N 15 117.056 0.005 . 1 . . . . 9 I N . 15418 1 40 . 1 1 10 10 GLY H H 1 8.515 0.069 . 1 . . . . 10 G HN . 15418 1 41 . 1 1 10 10 GLY HA3 H 1 3.773 0.02 . 1 . . . . 10 G HA3 . 15418 1 42 . 1 1 10 10 GLY CA C 13 47.637 0.113 . 1 . . . . 10 G CA . 15418 1 43 . 1 1 10 10 GLY N N 15 106.202 0.035 . 1 . . . . 10 G N . 15418 1 44 . 1 1 11 11 LEU H H 1 8.212 0.061 . 1 . . . . 11 L HN . 15418 1 45 . 1 1 11 11 LEU CA C 13 58.354 0.107 . 1 . . . . 11 L CA . 15418 1 46 . 1 1 11 11 LEU CB C 13 41.683 0.5 . 1 . . . . 11 L CB . 15418 1 47 . 1 1 11 11 LEU N N 15 124.624 0.039 . 1 . . . . 11 L N . 15418 1 48 . 1 1 12 12 LEU H H 1 7.971 0.068 . 1 . . . . 12 L HN . 15418 1 49 . 1 1 12 12 LEU HA H 1 4.144 0.02 . 1 . . . . 12 L HA . 15418 1 50 . 1 1 12 12 LEU HB2 H 1 2.250 0.02 . 1 . . . . 12 L QB . 15418 1 51 . 1 1 12 12 LEU HB3 H 1 2.250 0.02 . 1 . . . . 12 L QB . 15418 1 52 . 1 1 12 12 LEU HD11 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 53 . 1 1 12 12 LEU HD12 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 54 . 1 1 12 12 LEU HD13 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 55 . 1 1 12 12 LEU HD21 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 56 . 1 1 12 12 LEU HD22 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 57 . 1 1 12 12 LEU HD23 H 1 0.871 0.02 . 1 . . . . 12 L QQD . 15418 1 58 . 1 1 12 12 LEU HG H 1 1.483 0.02 . 1 . . . . 12 L HG . 15418 1 59 . 1 1 12 12 LEU CA C 13 58.691 0.066 . 1 . . . . 12 L CA . 15418 1 60 . 1 1 12 12 LEU CB C 13 40.657 0.5 . 1 . . . . 12 L CB . 15418 1 61 . 1 1 12 12 LEU N N 15 118.095 0.034 . 1 . . . . 12 L N . 15418 1 62 . 1 1 13 13 ILE H H 1 8.379 0.066 . 1 . . . . 13 I HN . 15418 1 63 . 1 1 13 13 ILE CA C 13 66.405 0.066 . 1 . . . . 13 I CA . 15418 1 64 . 1 1 13 13 ILE CB C 13 38.916 0.5 . 1 . . . . 13 I CB . 15418 1 65 . 1 1 13 13 ILE N N 15 121.161 0.021 . 1 . . . . 13 I N . 15418 1 66 . 1 1 14 14 GLY H H 1 8.823 0.069 . 1 . . . . 14 G HN . 15418 1 67 . 1 1 14 14 GLY HA2 H 1 4.147 0.02 . 2 . . . . 14 G HA2 . 15418 1 68 . 1 1 14 14 GLY HA3 H 1 3.982 0.02 . 2 . . . . 14 G HA3 . 15418 1 69 . 1 1 14 14 GLY CA C 13 47.750 0.113 . 1 . . . . 14 G CA . 15418 1 70 . 1 1 14 14 GLY N N 15 108.982 0.024 . 1 . . . . 14 G N . 15418 1 71 . 1 1 15 15 ILE H H 1 8.681 0.061 . 1 . . . . 15 I HN . 15418 1 72 . 1 1 15 15 ILE CA C 13 64.996 0.057 . 1 . . . . 15 I CA . 15418 1 73 . 1 1 15 15 ILE CB C 13 37.107 0.5 . 1 . . . . 15 I CB . 15418 1 74 . 1 1 15 15 ILE N N 15 121.601 0.044 . 1 . . . . 15 I N . 15418 1 75 . 1 1 16 16 PHE H H 1 7.103 0.067 . 1 . . . . 16 F HN . 15418 1 76 . 1 1 16 16 PHE CA C 13 62.910 0.065 . 1 . . . . 16 F CA . 15418 1 77 . 1 1 16 16 PHE CB C 13 38.782 0.5 . 1 . . . . 16 F CB . 15418 1 78 . 1 1 16 16 PHE N N 15 118.660 0.014 . 1 . . . . 16 F N . 15418 1 79 . 1 1 17 17 HIS H H 1 7.591 0.062 . 1 . . . . 17 H HN . 15418 1 80 . 1 1 17 17 HIS HA H 1 4.793 0.02 . 1 . . . . 17 H HA . 15418 1 81 . 1 1 17 17 HIS HB3 H 1 3.041 0.02 . 1 . . . . 17 H HB3 . 15418 1 82 . 1 1 17 17 HIS CA C 13 58.125 0.092 . 1 . . . . 17 H CA . 15418 1 83 . 1 1 17 17 HIS CB C 13 29.584 0.5 . 1 . . . . 17 H CB . 15418 1 84 . 1 1 17 17 HIS N N 15 114.968 0.013 . 1 . . . . 17 H N . 15418 1 85 . 1 1 18 18 LYS H H 1 8.144 0.067 . 1 . . . . 18 K HN . 15418 1 86 . 1 1 18 18 LYS CA C 13 58.975 0.065 . 1 . . . . 18 K CA . 15418 1 87 . 1 1 18 18 LYS CB C 13 32.379 0.5 . 1 . . . . 18 K CB . 15418 1 88 . 1 1 18 18 LYS N N 15 122.373 0.019 . 1 . . . . 18 K N . 15418 1 89 . 1 1 19 19 TYR H H 1 6.999 0.065 . 1 . . . . 19 Y HN . 15418 1 90 . 1 1 19 19 TYR CA C 13 60.318 0.089 . 1 . . . . 19 Y CA . 15418 1 91 . 1 1 19 19 TYR CB C 13 40.355 0.5 . 1 . . . . 19 Y CB . 15418 1 92 . 1 1 19 19 TYR N N 15 113.614 0.013 . 1 . . . . 19 Y N . 15418 1 93 . 1 1 20 20 SER H H 1 8.432 0.074 . 1 . . . . 20 S HN . 15418 1 94 . 1 1 20 20 SER CA C 13 61.897 0.011 . 1 . . . . 20 S CA . 15418 1 95 . 1 1 20 20 SER CB C 13 61.354 0.5 . 1 . . . . 20 S CB . 15418 1 96 . 1 1 20 20 SER N N 15 113.201 0.031 . 1 . . . . 20 S N . 15418 1 97 . 1 1 21 21 GLY H H 1 7.678 0.060 . 1 . . . . 21 G HN . 15418 1 98 . 1 1 21 21 GLY HA2 H 1 4.195 0.02 . 2 . . . . 21 G HA2 . 15418 1 99 . 1 1 21 21 GLY HA3 H 1 3.900 0.02 . 2 . . . . 21 G HA3 . 15418 1 100 . 1 1 21 21 GLY CA C 13 45.628 0.070 . 1 . . . . 21 G CA . 15418 1 101 . 1 1 21 21 GLY N N 15 110.734 0.014 . 1 . . . . 21 G N . 15418 1 102 . 1 1 22 22 LYS H H 1 7.362 0.059 . 1 . . . . 22 K HN . 15418 1 103 . 1 1 22 22 LYS CA C 13 60.163 0.108 . 1 . . . . 22 K CA . 15418 1 104 . 1 1 22 22 LYS CB C 13 32.554 0.5 . 1 . . . . 22 K CB . 15418 1 105 . 1 1 22 22 LYS N N 15 122.161 0.016 . 1 . . . . 22 K N . 15418 1 106 . 1 1 23 23 GLU H H 1 9.639 0.070 . 1 . . . . 23 E HN . 15418 1 107 . 1 1 23 23 GLU CA C 13 54.449 0.5 . 1 . . . . 23 E CA . 15418 1 108 . 1 1 23 23 GLU N N 15 116.288 0.006 . 1 . . . . 23 E N . 15418 1 109 . 1 1 24 24 GLY HA2 H 1 3.912 0.02 . 2 . . . . 24 G HA2 . 15418 1 110 . 1 1 24 24 GLY HA3 H 1 3.787 0.02 . 2 . . . . 24 G HA3 . 15418 1 111 . 1 1 24 24 GLY CA C 13 45.898 0.094 . 1 . . . . 24 G CA . 15418 1 112 . 1 1 25 25 ASP H H 1 8.204 0.062 . 1 . . . . 25 D HN . 15418 1 113 . 1 1 25 25 ASP CA C 13 55.252 0.5 . 1 . . . . 25 D CA . 15418 1 114 . 1 1 25 25 ASP N N 15 125.671 0.023 . 1 . . . . 25 D N . 15418 1 115 . 1 1 26 26 LYS CA C 13 57.851 0.117 . 1 . . . . 26 K CA . 15418 1 116 . 1 1 26 26 LYS CB C 13 31.265 0.5 . 1 . . . . 26 K CB . 15418 1 117 . 1 1 27 27 HIS H H 1 9.763 0.070 . 1 . . . . 27 H HN . 15418 1 118 . 1 1 27 27 HIS CA C 13 55.580 0.126 . 1 . . . . 27 H CA . 15418 1 119 . 1 1 27 27 HIS CB C 13 30.936 0.5 . 1 . . . . 27 H CB . 15418 1 120 . 1 1 27 27 HIS N N 15 118.108 0.022 . 1 . . . . 27 H N . 15418 1 121 . 1 1 28 28 THR H H 1 7.325 0.068 . 1 . . . . 28 T HN . 15418 1 122 . 1 1 28 28 THR HB H 1 4.063 0.02 . 1 . . . . 28 T HB . 15418 1 123 . 1 1 28 28 THR HG21 H 1 1.223 0.02 . 1 . . . . 28 T QG2 . 15418 1 124 . 1 1 28 28 THR HG22 H 1 1.223 0.02 . 1 . . . . 28 T QG2 . 15418 1 125 . 1 1 28 28 THR HG23 H 1 1.223 0.02 . 1 . . . . 28 T QG2 . 15418 1 126 . 1 1 28 28 THR CA C 13 60.128 0.112 . 1 . . . . 28 T CA . 15418 1 127 . 1 1 28 28 THR CB C 13 72.268 0.5 . 1 . . . . 28 T CB . 15418 1 128 . 1 1 28 28 THR N N 15 106.920 0.013 . 1 . . . . 28 T N . 15418 1 129 . 1 1 29 29 LEU H H 1 9.422 0.068 . 1 . . . . 29 L HN . 15418 1 130 . 1 1 29 29 LEU HA H 1 5.368 0.02 . 1 . . . . 29 L HA . 15418 1 131 . 1 1 29 29 LEU HB2 H 1 2.144 0.02 . 1 . . . . 29 L QB . 15418 1 132 . 1 1 29 29 LEU HB3 H 1 2.144 0.02 . 1 . . . . 29 L QB . 15418 1 133 . 1 1 29 29 LEU HD11 H 1 0.333 0.02 . 1 . . . . 29 L QD1 . 15418 1 134 . 1 1 29 29 LEU HD12 H 1 0.333 0.02 . 1 . . . . 29 L QD1 . 15418 1 135 . 1 1 29 29 LEU HD13 H 1 0.333 0.02 . 1 . . . . 29 L QD1 . 15418 1 136 . 1 1 29 29 LEU HD21 H 1 0.771 0.02 . 1 . . . . 29 L QD2 . 15418 1 137 . 1 1 29 29 LEU HD22 H 1 0.771 0.02 . 1 . . . . 29 L QD2 . 15418 1 138 . 1 1 29 29 LEU HD23 H 1 0.771 0.02 . 1 . . . . 29 L QD2 . 15418 1 139 . 1 1 29 29 LEU HG H 1 1.276 0.02 . 1 . . . . 29 L HG . 15418 1 140 . 1 1 29 29 LEU CA C 13 52.567 0.079 . 1 . . . . 29 L CA . 15418 1 141 . 1 1 29 29 LEU CB C 13 43.523 0.5 . 1 . . . . 29 L CB . 15418 1 142 . 1 1 29 29 LEU N N 15 125.021 0.027 . 1 . . . . 29 L N . 15418 1 143 . 1 1 30 30 SER H H 1 10.485 0.070 . 1 . . . . 30 S HN . 15418 1 144 . 1 1 30 30 SER CA C 13 56.653 0.120 . 1 . . . . 30 S CA . 15418 1 145 . 1 1 30 30 SER CB C 13 65.313 0.5 . 1 . . . . 30 S CB . 15418 1 146 . 1 1 30 30 SER N N 15 124.758 0.055 . 1 . . . . 30 S N . 15418 1 147 . 1 1 31 31 LYS H H 1 8.728 0.065 . 1 . . . . 31 K HN . 15418 1 148 . 1 1 31 31 LYS CA C 13 59.669 0.085 . 1 . . . . 31 K CA . 15418 1 149 . 1 1 31 31 LYS CB C 13 31.763 0.5 . 1 . . . . 31 K CB . 15418 1 150 . 1 1 31 31 LYS N N 15 119.459 0.015 . 1 . . . . 31 K N . 15418 1 151 . 1 1 32 32 LYS H H 1 7.857 0.072 . 1 . . . . 32 K HN . 15418 1 152 . 1 1 32 32 LYS CA C 13 59.721 0.097 . 1 . . . . 32 K CA . 15418 1 153 . 1 1 32 32 LYS CB C 13 32.901 0.5 . 1 . . . . 32 K CB . 15418 1 154 . 1 1 32 32 LYS N N 15 117.933 0.042 . 1 . . . . 32 K N . 15418 1 155 . 1 1 33 33 GLU H H 1 7.559 0.072 . 1 . . . . 33 E HN . 15418 1 156 . 1 1 33 33 GLU CA C 13 59.169 0.062 . 1 . . . . 33 E CA . 15418 1 157 . 1 1 33 33 GLU CB C 13 31.014 0.5 . 1 . . . . 33 E CB . 15418 1 158 . 1 1 33 33 GLU N N 15 120.407 0.010 . 1 . . . . 33 E N . 15418 1 159 . 1 1 34 34 LEU H H 1 8.833 0.071 . 1 . . . . 34 L HN . 15418 1 160 . 1 1 34 34 LEU CA C 13 56.928 0.082 . 1 . . . . 34 L CA . 15418 1 161 . 1 1 34 34 LEU CB C 13 41.435 0.5 . 1 . . . . 34 L CB . 15418 1 162 . 1 1 34 34 LEU N N 15 117.677 0.013 . 1 . . . . 34 L N . 15418 1 163 . 1 1 35 35 LYS H H 1 8.010 0.068 . 1 . . . . 35 K HN . 15418 1 164 . 1 1 35 35 LYS CA C 13 60.692 0.093 . 1 . . . . 35 K CA . 15418 1 165 . 1 1 35 35 LYS CB C 13 32.223 0.5 . 1 . . . . 35 K CB . 15418 1 166 . 1 1 35 35 LYS N N 15 119.829 0.027 . 1 . . . . 35 K N . 15418 1 167 . 1 1 36 36 GLU H H 1 7.169 0.064 . 1 . . . . 36 E HN . 15418 1 168 . 1 1 36 36 GLU CA C 13 59.588 0.061 . 1 . . . . 36 E CA . 15418 1 169 . 1 1 36 36 GLU CB C 13 29.342 0.5 . 1 . . . . 36 E CB . 15418 1 170 . 1 1 36 36 GLU N N 15 117.340 0.017 . 1 . . . . 36 E N . 15418 1 171 . 1 1 37 37 LEU H H 1 7.478 0.069 . 1 . . . . 37 L HN . 15418 1 172 . 1 1 37 37 LEU CA C 13 59.674 0.084 . 1 . . . . 37 L CA . 15418 1 173 . 1 1 37 37 LEU CB C 13 42.142 0.5 . 1 . . . . 37 L CB . 15418 1 174 . 1 1 37 37 LEU N N 15 120.884 0.009 . 1 . . . . 37 L N . 15418 1 175 . 1 1 38 38 ILE H H 1 8.377 0.071 . 1 . . . . 38 I HN . 15418 1 176 . 1 1 38 38 ILE CA C 13 65.651 0.028 . 1 . . . . 38 I CA . 15418 1 177 . 1 1 38 38 ILE N N 15 118.450 0.015 . 1 . . . . 38 I N . 15418 1 178 . 1 1 39 39 GLN H H 1 8.217 0.061 . 1 . . . . 39 Q HN . 15418 1 179 . 1 1 39 39 GLN CA C 13 59.788 0.104 . 1 . . . . 39 Q CA . 15418 1 180 . 1 1 39 39 GLN CB C 13 29.278 0.5 . 1 . . . . 39 Q CB . 15418 1 181 . 1 1 39 39 GLN N N 15 113.091 0.027 . 1 . . . . 39 Q N . 15418 1 182 . 1 1 40 40 LYS H H 1 8.426 0.071 . 1 . . . . 40 K HN . 15418 1 183 . 1 1 40 40 LYS CA C 13 57.807 0.099 . 1 . . . . 40 K CA . 15418 1 184 . 1 1 40 40 LYS CB C 13 33.942 0.5 . 1 . . . . 40 K CB . 15418 1 185 . 1 1 40 40 LYS N N 15 114.771 0.034 . 1 . . . . 40 K N . 15418 1 186 . 1 1 41 41 GLU H H 1 8.496 0.070 . 1 . . . . 41 E HN . 15418 1 187 . 1 1 41 41 GLU CA C 13 55.395 0.073 . 1 . . . . 41 E CA . 15418 1 188 . 1 1 41 41 GLU CB C 13 29.260 0.5 . 1 . . . . 41 E CB . 15418 1 189 . 1 1 41 41 GLU N N 15 112.546 0.009 . 1 . . . . 41 E N . 15418 1 190 . 1 1 42 42 LEU H H 1 7.267 0.066 . 1 . . . . 42 L HN . 15418 1 191 . 1 1 42 42 LEU CA C 13 53.776 0.5 . 1 . . . . 42 L CA . 15418 1 192 . 1 1 42 42 LEU N N 15 118.657 0.025 . 1 . . . . 42 L N . 15418 1 193 . 1 1 44 44 ILE CA C 13 62.210 0.080 . 1 . . . . 44 I CA . 15418 1 194 . 1 1 44 44 ILE CB C 13 38.247 0.5 . 1 . . . . 44 I CB . 15418 1 195 . 1 1 45 45 GLY H H 1 7.820 0.070 . 1 . . . . 45 G HN . 15418 1 196 . 1 1 45 45 GLY CA C 13 47.742 0.114 . 1 . . . . 45 G CA . 15418 1 197 . 1 1 45 45 GLY N N 15 108.178 0.026 . 1 . . . . 45 G N . 15418 1 198 . 1 1 46 46 SER H H 1 7.895 0.070 . 1 . . . . 46 S HN . 15418 1 199 . 1 1 46 46 SER CA C 13 59.958 0.116 . 1 . . . . 46 S CA . 15418 1 200 . 1 1 46 46 SER CB C 13 63.450 0.5 . 1 . . . . 46 S CB . 15418 1 201 . 1 1 46 46 SER N N 15 113.038 0.030 . 1 . . . . 46 S N . 15418 1 202 . 1 1 47 47 LYS H H 1 7.736 0.071 . 1 . . . . 47 K HN . 15418 1 203 . 1 1 47 47 LYS CA C 13 55.636 0.090 . 1 . . . . 47 K CA . 15418 1 204 . 1 1 47 47 LYS CB C 13 33.103 0.5 . 1 . . . . 47 K CB . 15418 1 205 . 1 1 47 47 LYS N N 15 119.422 0.014 . 1 . . . . 47 K N . 15418 1 206 . 1 1 48 48 LEU H H 1 6.988 0.064 . 1 . . . . 48 L HN . 15418 1 207 . 1 1 48 48 LEU HA H 1 4.497 0.02 . 1 . . . . 48 L HA . 15418 1 208 . 1 1 48 48 LEU HB2 H 1 1.793 0.02 . 2 . . . . 48 L HB2 . 15418 1 209 . 1 1 48 48 LEU HB3 H 1 1.456 0.02 . 2 . . . . 48 L HB3 . 15418 1 210 . 1 1 48 48 LEU HD11 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 211 . 1 1 48 48 LEU HD12 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 212 . 1 1 48 48 LEU HD13 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 213 . 1 1 48 48 LEU HD21 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 214 . 1 1 48 48 LEU HD22 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 215 . 1 1 48 48 LEU HD23 H 1 0.763 0.02 . 1 . . . . 48 L QQD . 15418 1 216 . 1 1 48 48 LEU HG H 1 1.941 0.02 . 1 . . . . 48 L HG . 15418 1 217 . 1 1 48 48 LEU CA C 13 54.517 0.092 . 1 . . . . 48 L CA . 15418 1 218 . 1 1 48 48 LEU CB C 13 42.987 0.5 . 1 . . . . 48 L CB . 15418 1 219 . 1 1 48 48 LEU N N 15 118.908 0.019 . 1 . . . . 48 L N . 15418 1 220 . 1 1 49 49 GLN H H 1 9.206 0.081 . 1 . . . . 49 Q HN . 15418 1 221 . 1 1 49 49 GLN HA H 1 4.486 0.02 . 1 . . . . 49 Q HA . 15418 1 222 . 1 1 49 49 GLN HB2 H 1 2.584 0.02 . 1 . . . . 49 Q HB2 . 15418 1 223 . 1 1 49 49 GLN CA C 13 54.785 0.095 . 1 . . . . 49 Q CA . 15418 1 224 . 1 1 49 49 GLN CB C 13 29.636 0.5 . 1 . . . . 49 Q CB . 15418 1 225 . 1 1 49 49 GLN N N 15 121.275 0.018 . 1 . . . . 49 Q N . 15418 1 226 . 1 1 50 50 ASP H H 1 8.854 0.076 . 1 . . . . 50 D HN . 15418 1 227 . 1 1 50 50 ASP CA C 13 59.078 0.076 . 1 . . . . 50 D CA . 15418 1 228 . 1 1 50 50 ASP CB C 13 40.632 0.5 . 1 . . . . 50 D CB . 15418 1 229 . 1 1 50 50 ASP N N 15 123.430 0.019 . 1 . . . . 50 D N . 15418 1 230 . 1 1 51 51 ALA H H 1 8.720 0.076 . 1 . . . . 51 A HN . 15418 1 231 . 1 1 51 51 ALA CA C 13 55.281 0.087 . 1 . . . . 51 A CA . 15418 1 232 . 1 1 51 51 ALA CB C 13 18.205 0.5 . 1 . . . . 51 A CB . 15418 1 233 . 1 1 51 51 ALA N N 15 117.829 0.014 . 1 . . . . 51 A N . 15418 1 234 . 1 1 52 52 GLU H H 1 7.161 0.062 . 1 . . . . 52 E HN . 15418 1 235 . 1 1 52 52 GLU CA C 13 58.757 0.029 . 1 . . . . 52 E CA . 15418 1 236 . 1 1 52 52 GLU CB C 13 30.247 0.5 . 1 . . . . 52 E CB . 15418 1 237 . 1 1 52 52 GLU N N 15 115.459 0.018 . 1 . . . . 52 E N . 15418 1 238 . 1 1 53 53 ILE H H 1 7.962 0.070 . 1 . . . . 53 I HN . 15418 1 239 . 1 1 53 53 ILE CA C 13 65.525 0.038 . 1 . . . . 53 I CA . 15418 1 240 . 1 1 53 53 ILE CB C 13 37.289 0.5 . 1 . . . . 53 I CB . 15418 1 241 . 1 1 53 53 ILE N N 15 120.414 0.025 . 1 . . . . 53 I N . 15418 1 242 . 1 1 54 54 VAL H H 1 8.132 0.073 . 1 . . . . 54 V HN . 15418 1 243 . 1 1 54 54 VAL CA C 13 67.290 0.065 . 1 . . . . 54 V CA . 15418 1 244 . 1 1 54 54 VAL CB C 13 31.434 0.5 . 1 . . . . 54 V CB . 15418 1 245 . 1 1 54 54 VAL N N 15 119.775 0.020 . 1 . . . . 54 V N . 15418 1 246 . 1 1 55 55 LYS H H 1 7.155 0.069 . 1 . . . . 55 K HN . 15418 1 247 . 1 1 55 55 LYS CA C 13 59.131 0.057 . 1 . . . . 55 K CA . 15418 1 248 . 1 1 55 55 LYS CB C 13 32.131 0.5 . 1 . . . . 55 K CB . 15418 1 249 . 1 1 55 55 LYS N N 15 119.175 0.021 . 1 . . . . 55 K N . 15418 1 250 . 1 1 56 56 LEU H H 1 7.837 0.069 . 1 . . . . 56 L HN . 15418 1 251 . 1 1 56 56 LEU CA C 13 58.052 0.107 . 1 . . . . 56 L CA . 15418 1 252 . 1 1 56 56 LEU CB C 13 41.878 0.5 . 1 . . . . 56 L CB . 15418 1 253 . 1 1 56 56 LEU N N 15 119.679 0.013 . 1 . . . . 56 L N . 15418 1 254 . 1 1 57 57 MET H H 1 8.385 0.075 . 1 . . . . 57 M HN . 15418 1 255 . 1 1 57 57 MET CA C 13 60.756 0.101 . 1 . . . . 57 M CA . 15418 1 256 . 1 1 57 57 MET CB C 13 33.152 0.5 . 1 . . . . 57 M CB . 15418 1 257 . 1 1 57 57 MET N N 15 115.116 0.031 . 1 . . . . 57 M N . 15418 1 258 . 1 1 58 58 ASP H H 1 7.591 0.066 . 1 . . . . 58 D HN . 15418 1 259 . 1 1 58 58 ASP CA C 13 57.365 0.111 . 1 . . . . 58 D CA . 15418 1 260 . 1 1 58 58 ASP CB C 13 40.858 0.5 . 1 . . . . 58 D CB . 15418 1 261 . 1 1 58 58 ASP N N 15 118.197 0.014 . 1 . . . . 58 D N . 15418 1 262 . 1 1 59 59 ASP H H 1 7.725 0.072 . 1 . . . . 59 D HN . 15418 1 263 . 1 1 59 59 ASP CA C 13 56.830 0.041 . 1 . . . . 59 D CA . 15418 1 264 . 1 1 59 59 ASP CB C 13 40.567 0.5 . 1 . . . . 59 D CB . 15418 1 265 . 1 1 59 59 ASP N N 15 118.481 0.010 . 1 . . . . 59 D N . 15418 1 266 . 1 1 60 60 LEU H H 1 7.703 0.071 . 1 . . . . 60 L HN . 15418 1 267 . 1 1 60 60 LEU CA C 13 56.564 0.095 . 1 . . . . 60 L CA . 15418 1 268 . 1 1 60 60 LEU CB C 13 42.714 0.5 . 1 . . . . 60 L CB . 15418 1 269 . 1 1 60 60 LEU N N 15 116.935 0.105 . 1 . . . . 60 L N . 15418 1 270 . 1 1 61 61 ASP H H 1 7.143 0.060 . 1 . . . . 61 D HN . 15418 1 271 . 1 1 61 61 ASP HA H 1 4.690 0.02 . 1 . . . . 61 D HA . 15418 1 272 . 1 1 61 61 ASP HB2 H 1 3.036 0.02 . 2 . . . . 61 D HB2 . 15418 1 273 . 1 1 61 61 ASP HB3 H 1 2.416 0.02 . 2 . . . . 61 D HB3 . 15418 1 274 . 1 1 61 61 ASP CA C 13 52.286 0.093 . 1 . . . . 61 D CA . 15418 1 275 . 1 1 61 61 ASP CB C 13 39.245 0.5 . 1 . . . . 61 D CB . 15418 1 276 . 1 1 61 61 ASP N N 15 116.605 0.014 . 1 . . . . 61 D N . 15418 1 277 . 1 1 62 62 ARG H H 1 7.786 0.062 . 1 . . . . 62 R HN . 15418 1 278 . 1 1 62 62 ARG CA C 13 58.328 0.106 . 1 . . . . 62 R CA . 15418 1 279 . 1 1 62 62 ARG CB C 13 30.106 0.5 . 1 . . . . 62 R CB . 15418 1 280 . 1 1 62 62 ARG N N 15 125.967 0.015 . 1 . . . . 62 R N . 15418 1 281 . 1 1 63 63 ASN H H 1 7.945 0.065 . 1 . . . . 63 N HN . 15418 1 282 . 1 1 63 63 ASN CA C 13 51.863 0.125 . 1 . . . . 63 N CA . 15418 1 283 . 1 1 63 63 ASN CB C 13 36.809 0.5 . 1 . . . . 63 N CB . 15418 1 284 . 1 1 63 63 ASN N N 15 112.434 0.012 . 1 . . . . 63 N N . 15418 1 285 . 1 1 64 64 LYS H H 1 7.477 0.067 . 1 . . . . 64 K HN . 15418 1 286 . 1 1 64 64 LYS CA C 13 56.524 0.005 . 1 . . . . 64 K CA . 15418 1 287 . 1 1 64 64 LYS N N 15 114.197 0.024 . 1 . . . . 64 K N . 15418 1 288 . 1 1 65 65 ASP H H 1 8.345 0.02 . 1 . . . . 65 D HN . 15418 1 289 . 1 1 65 65 ASP CA C 13 52.969 0.092 . 1 . . . . 65 D CA . 15418 1 290 . 1 1 65 65 ASP CB C 13 40.329 0.5 . 1 . . . . 65 D CB . 15418 1 291 . 1 1 65 65 ASP N N 15 118.581 0.008 . 1 . . . . 65 D N . 15418 1 292 . 1 1 66 66 GLN H H 1 9.945 0.070 . 1 . . . . 66 Q HN . 15418 1 293 . 1 1 66 66 GLN CA C 13 58.132 0.103 . 1 . . . . 66 Q CA . 15418 1 294 . 1 1 66 66 GLN CB C 13 26.035 0.5 . 1 . . . . 66 Q CB . 15418 1 295 . 1 1 66 66 GLN N N 15 113.203 0.017 . 1 . . . . 66 Q N . 15418 1 296 . 1 1 67 67 GLU H H 1 7.880 0.068 . 1 . . . . 67 E HN . 15418 1 297 . 1 1 67 67 GLU HA H 1 4.910 0.02 . 1 . . . . 67 E HA . 15418 1 298 . 1 1 67 67 GLU HB2 H 1 2.034 0.02 . 1 . . . . 67 E QB . 15418 1 299 . 1 1 67 67 GLU HB3 H 1 2.034 0.02 . 1 . . . . 67 E QB . 15418 1 300 . 1 1 67 67 GLU HG2 H 1 2.270 0.02 . 1 . . . . 67 E QG . 15418 1 301 . 1 1 67 67 GLU HG3 H 1 2.270 0.02 . 1 . . . . 67 E QG . 15418 1 302 . 1 1 67 67 GLU CA C 13 54.082 0.109 . 1 . . . . 67 E CA . 15418 1 303 . 1 1 67 67 GLU CB C 13 33.174 0.5 . 1 . . . . 67 E CB . 15418 1 304 . 1 1 67 67 GLU N N 15 118.554 0.046 . 1 . . . . 67 E N . 15418 1 305 . 1 1 68 68 VAL H H 1 9.669 0.064 . 1 . . . . 68 V HN . 15418 1 306 . 1 1 68 68 VAL HA H 1 5.465 0.02 . 1 . . . . 68 V HA . 15418 1 307 . 1 1 68 68 VAL HB H 1 2.116 0.02 . 1 . . . . 68 V HB . 15418 1 308 . 1 1 68 68 VAL HG11 H 1 1.224 0.02 . 1 . . . . 68 V QG1 . 15418 1 309 . 1 1 68 68 VAL HG12 H 1 1.224 0.02 . 1 . . . . 68 V QG1 . 15418 1 310 . 1 1 68 68 VAL HG13 H 1 1.224 0.02 . 1 . . . . 68 V QG1 . 15418 1 311 . 1 1 68 68 VAL HG21 H 1 0.873 0.02 . 1 . . . . 68 V QG2 . 15418 1 312 . 1 1 68 68 VAL HG22 H 1 0.873 0.02 . 1 . . . . 68 V QG2 . 15418 1 313 . 1 1 68 68 VAL HG23 H 1 0.873 0.02 . 1 . . . . 68 V QG2 . 15418 1 314 . 1 1 68 68 VAL CA C 13 61.079 0.064 . 1 . . . . 68 V CA . 15418 1 315 . 1 1 68 68 VAL CB C 13 33.280 0.5 . 1 . . . . 68 V CB . 15418 1 316 . 1 1 68 68 VAL N N 15 126.572 0.015 . 1 . . . . 68 V N . 15418 1 317 . 1 1 69 69 ASN H H 1 8.985 0.065 . 1 . . . . 69 N HN . 15418 1 318 . 1 1 69 69 ASN CA C 13 50.812 0.075 . 1 . . . . 69 N CA . 15418 1 319 . 1 1 69 69 ASN CB C 13 38.609 0.5 . 1 . . . . 69 N CB . 15418 1 320 . 1 1 69 69 ASN N N 15 127.472 0.014 . 1 . . . . 69 N N . 15418 1 321 . 1 1 70 70 PHE H H 1 9.100 0.070 . 1 . . . . 70 F HN . 15418 1 322 . 1 1 70 70 PHE CA C 13 63.279 0.057 . 1 . . . . 70 F CA . 15418 1 323 . 1 1 70 70 PHE CB C 13 38.741 0.5 . 1 . . . . 70 F CB . 15418 1 324 . 1 1 70 70 PHE N N 15 119.972 0.015 . 1 . . . . 70 F N . 15418 1 325 . 1 1 71 71 GLN H H 1 8.342 0.073 . 1 . . . . 71 Q HN . 15418 1 326 . 1 1 71 71 GLN HA H 1 3.923 0.02 . 1 . . . . 71 Q HA . 15418 1 327 . 1 1 71 71 GLN HG2 H 1 2.455 0.02 . 1 . . . . 71 Q QG . 15418 1 328 . 1 1 71 71 GLN HG3 H 1 2.455 0.02 . 1 . . . . 71 Q QG . 15418 1 329 . 1 1 71 71 GLN CA C 13 59.866 0.096 . 1 . . . . 71 Q CA . 15418 1 330 . 1 1 71 71 GLN CB C 13 27.878 0.5 . 1 . . . . 71 Q CB . 15418 1 331 . 1 1 71 71 GLN N N 15 118.216 0.015 . 1 . . . . 71 Q N . 15418 1 332 . 1 1 72 72 GLU H H 1 8.721 0.075 . 1 . . . . 72 E HN . 15418 1 333 . 1 1 72 72 GLU HA H 1 4.147 0.02 . 1 . . . . 72 E HA . 15418 1 334 . 1 1 72 72 GLU HB2 H 1 2.443 0.02 . 1 . . . . 72 E QB . 15418 1 335 . 1 1 72 72 GLU HB3 H 1 2.443 0.02 . 1 . . . . 72 E QB . 15418 1 336 . 1 1 72 72 GLU HG2 H 1 2.930 0.02 . 1 . . . . 72 E QG . 15418 1 337 . 1 1 72 72 GLU HG3 H 1 2.930 0.02 . 1 . . . . 72 E QG . 15418 1 338 . 1 1 72 72 GLU CA C 13 59.313 0.087 . 1 . . . . 72 E CA . 15418 1 339 . 1 1 72 72 GLU CB C 13 30.233 0.5 . 1 . . . . 72 E CB . 15418 1 340 . 1 1 72 72 GLU N N 15 121.455 0.021 . 1 . . . . 72 E N . 15418 1 341 . 1 1 73 73 TYR H H 1 8.536 0.069 . 1 . . . . 73 Y HN . 15418 1 342 . 1 1 73 73 TYR CA C 13 60.961 0.071 . 1 . . . . 73 Y CA . 15418 1 343 . 1 1 73 73 TYR CB C 13 38.724 0.5 . 1 . . . . 73 Y CB . 15418 1 344 . 1 1 73 73 TYR N N 15 123.356 0.027 . 1 . . . . 73 Y N . 15418 1 345 . 1 1 74 74 ILE H H 1 8.642 0.071 . 1 . . . . 74 I HN . 15418 1 346 . 1 1 74 74 ILE CA C 13 61.880 0.064 . 1 . . . . 74 I CA . 15418 1 347 . 1 1 74 74 ILE CB C 13 36.077 0.5 . 1 . . . . 74 I CB . 15418 1 348 . 1 1 74 74 ILE N N 15 119.799 0.015 . 1 . . . . 74 I N . 15418 1 349 . 1 1 75 75 THR H H 1 7.959 0.070 . 1 . . . . 75 T HN . 15418 1 350 . 1 1 75 75 THR HB H 1 4.348 0.02 . 1 . . . . 75 T HB . 15418 1 351 . 1 1 75 75 THR HG21 H 1 1.253 0.02 . 1 . . . . 75 T QG2 . 15418 1 352 . 1 1 75 75 THR HG22 H 1 1.253 0.02 . 1 . . . . 75 T QG2 . 15418 1 353 . 1 1 75 75 THR HG23 H 1 1.253 0.02 . 1 . . . . 75 T QG2 . 15418 1 354 . 1 1 75 75 THR CA C 13 67.056 0.071 . 1 . . . . 75 T CA . 15418 1 355 . 1 1 75 75 THR CB C 13 68.386 0.5 . 1 . . . . 75 T CB . 15418 1 356 . 1 1 75 75 THR N N 15 119.486 0.025 . 1 . . . . 75 T N . 15418 1 357 . 1 1 76 76 PHE H H 1 7.450 0.067 . 1 . . . . 76 F HN . 15418 1 358 . 1 1 76 76 PHE CA C 13 59.010 0.036 . 1 . . . . 76 F CA . 15418 1 359 . 1 1 76 76 PHE CB C 13 38.139 0.5 . 1 . . . . 76 F CB . 15418 1 360 . 1 1 76 76 PHE N N 15 122.873 0.005 . 1 . . . . 76 F N . 15418 1 361 . 1 1 77 77 LEU H H 1 7.829 0.067 . 1 . . . . 77 L HN . 15418 1 362 . 1 1 77 77 LEU CA C 13 57.450 0.095 . 1 . . . . 77 L CA . 15418 1 363 . 1 1 77 77 LEU CB C 13 40.560 0.5 . 1 . . . . 77 L CB . 15418 1 364 . 1 1 77 77 LEU N N 15 117.405 0.031 . 1 . . . . 77 L N . 15418 1 365 . 1 1 78 78 GLY H H 1 8.093 0.067 . 1 . . . . 78 G HN . 15418 1 366 . 1 1 78 78 GLY HA2 H 1 3.661 0.02 . 2 . . . . 78 G HA2 . 15418 1 367 . 1 1 78 78 GLY HA3 H 1 3.594 0.02 . 2 . . . . 78 G HA3 . 15418 1 368 . 1 1 78 78 GLY CA C 13 47.442 0.087 . 1 . . . . 78 G CA . 15418 1 369 . 1 1 78 78 GLY N N 15 105.528 0.020 . 1 . . . . 78 G N . 15418 1 370 . 1 1 79 79 ALA H H 1 7.759 0.062 . 1 . . . . 79 A HN . 15418 1 371 . 1 1 79 79 ALA CA C 13 55.153 0.086 . 1 . . . . 79 A CA . 15418 1 372 . 1 1 79 79 ALA CB C 13 17.768 0.5 . 1 . . . . 79 A CB . 15418 1 373 . 1 1 79 79 ALA N N 15 124.488 0.021 . 1 . . . . 79 A N . 15418 1 374 . 1 1 80 80 LEU H H 1 7.963 0.070 . 1 . . . . 80 L HN . 15418 1 375 . 1 1 80 80 LEU CA C 13 57.464 0.103 . 1 . . . . 80 L CA . 15418 1 376 . 1 1 80 80 LEU CB C 13 41.496 0.5 . 1 . . . . 80 L CB . 15418 1 377 . 1 1 80 80 LEU N N 15 117.869 0.013 . 1 . . . . 80 L N . 15418 1 378 . 1 1 81 81 ALA H H 1 8.365 0.065 . 1 . . . . 81 A HN . 15418 1 379 . 1 1 81 81 ALA CA C 13 55.475 0.082 . 1 . . . . 81 A CA . 15418 1 380 . 1 1 81 81 ALA CB C 13 17.483 0.5 . 1 . . . . 81 A CB . 15418 1 381 . 1 1 81 81 ALA N N 15 119.054 0.015 . 1 . . . . 81 A N . 15418 1 382 . 1 1 82 82 MET H H 1 8.112 0.071 . 1 . . . . 82 M HN . 15418 1 383 . 1 1 82 82 MET CA C 13 59.516 0.099 . 1 . . . . 82 M CA . 15418 1 384 . 1 1 82 82 MET CB C 13 32.550 0.5 . 1 . . . . 82 M CB . 15418 1 385 . 1 1 82 82 MET N N 15 115.364 0.022 . 1 . . . . 82 M N . 15418 1 386 . 1 1 83 83 ILE H H 1 7.981 0.070 . 1 . . . . 83 I HN . 15418 1 387 . 1 1 83 83 ILE HA H 1 3.839 0.02 . 1 . . . . 83 I HA . 15418 1 388 . 1 1 83 83 ILE HG21 H 1 0.856 0.02 . 1 . . . . 83 I QG2 . 15418 1 389 . 1 1 83 83 ILE HG22 H 1 0.856 0.02 . 1 . . . . 83 I QG2 . 15418 1 390 . 1 1 83 83 ILE HG23 H 1 0.856 0.02 . 1 . . . . 83 I QG2 . 15418 1 391 . 1 1 83 83 ILE CA C 13 64.467 0.085 . 1 . . . . 83 I CA . 15418 1 392 . 1 1 83 83 ILE CB C 13 37.312 0.5 . 1 . . . . 83 I CB . 15418 1 393 . 1 1 83 83 ILE N N 15 120.887 0.013 . 1 . . . . 83 I N . 15418 1 394 . 1 1 84 84 TYR H H 1 8.731 0.078 . 1 . . . . 84 Y HN . 15418 1 395 . 1 1 84 84 TYR N N 15 120.933 0.051 . 1 . . . . 84 Y N . 15418 1 396 . 1 1 87 87 ALA H H 1 7.829 0.008 . 1 . . . . 87 A HN . 15418 1 397 . 1 1 87 87 ALA CA C 13 53.768 0.112 . 1 . . . . 87 A CA . 15418 1 398 . 1 1 87 87 ALA CB C 13 18.504 0.5 . 1 . . . . 87 A CB . 15418 1 399 . 1 1 87 87 ALA N N 15 120.274 0.020 . 1 . . . . 87 A N . 15418 1 400 . 1 1 88 88 LEU H H 1 7.499 0.070 . 1 . . . . 88 L HN . 15418 1 401 . 1 1 88 88 LEU CA C 13 55.605 0.109 . 1 . . . . 88 L CA . 15418 1 402 . 1 1 88 88 LEU CB C 13 42.047 0.5 . 1 . . . . 88 L CB . 15418 1 403 . 1 1 88 88 LEU N N 15 117.356 0.025 . 1 . . . . 88 L N . 15418 1 404 . 1 1 89 89 LYS H H 1 7.561 0.068 . 1 . . . . 89 K HN . 15418 1 405 . 1 1 89 89 LYS CA C 13 56.865 0.083 . 1 . . . . 89 K CA . 15418 1 406 . 1 1 89 89 LYS CB C 13 32.592 0.5 . 1 . . . . 89 K CB . 15418 1 407 . 1 1 89 89 LYS N N 15 119.289 0.013 . 1 . . . . 89 K N . 15418 1 408 . 1 1 90 90 GLY H H 1 7.657 0.071 . 1 . . . . 90 G HN . 15418 1 409 . 1 1 90 90 GLY CA C 13 46.355 0.5 . 1 . . . . 90 G CA . 15418 1 410 . 1 1 90 90 GLY N N 15 114.547 0.010 . 1 . . . . 90 G N . 15418 1 411 . 3 2 5 5 SER HA H 1 4.458 0.007 . 1 . . . . 189 S HA . 15418 1 412 . 3 2 5 5 SER HB2 H 1 3.913 0.02 . 2 . . . . 189 S HB2 . 15418 1 413 . 3 2 5 5 SER HB3 H 1 3.856 0.007 . 2 . . . . 189 S HB3 . 15418 1 414 . 3 2 5 5 SER CA C 13 59.457 0.120 . 1 . . . . 189 S CA . 15418 1 415 . 3 2 5 5 SER CB C 13 64.155 0.075 . 1 . . . . 189 S CB . 15418 1 416 . 3 2 6 6 GLU H H 1 8.385 0.007 . 1 . . . . 190 E HN . 15418 1 417 . 3 2 6 6 GLU HA H 1 4.153 0.006 . 1 . . . . 190 E HA . 15418 1 418 . 3 2 6 6 GLU HB2 H 1 1.995 0.002 . 1 . . . . 190 E QB . 15418 1 419 . 3 2 6 6 GLU HB3 H 1 1.995 0.002 . 1 . . . . 190 E QB . 15418 1 420 . 3 2 6 6 GLU HG2 H 1 2.263 0.008 . 1 . . . . 190 E QG . 15418 1 421 . 3 2 6 6 GLU HG3 H 1 2.263 0.008 . 1 . . . . 190 E QG . 15418 1 422 . 3 2 6 6 GLU C C 13 175.031 0.5 . 1 . . . . 190 E C . 15418 1 423 . 3 2 6 6 GLU CA C 13 58.866 0.124 . 1 . . . . 190 E CA . 15418 1 424 . 3 2 6 6 GLU CB C 13 30.751 0.137 . 1 . . . . 190 E CB . 15418 1 425 . 3 2 6 6 GLU CG C 13 37.056 0.077 . 1 . . . . 190 E CG . 15418 1 426 . 3 2 6 6 GLU N N 15 122.715 0.031 . 1 . . . . 190 E N . 15418 1 427 . 3 2 7 7 GLY H H 1 8.475 0.009 . 1 . . . . 191 G HN . 15418 1 428 . 3 2 7 7 GLY HA2 H 1 3.887 0.008 . 1 . . . . 191 G QA . 15418 1 429 . 3 2 7 7 GLY HA3 H 1 3.887 0.008 . 1 . . . . 191 G QA . 15418 1 430 . 3 2 7 7 GLY C C 13 177.922 0.5 . 1 . . . . 191 G C . 15418 1 431 . 3 2 7 7 GLY CA C 13 46.884 0.072 . 1 . . . . 191 G CA . 15418 1 432 . 3 2 7 7 GLY N N 15 109.009 0.019 . 1 . . . . 191 G N . 15418 1 433 . 3 2 8 8 LEU HA H 1 4.095 0.010 . 1 . . . . 192 L HA . 15418 1 434 . 3 2 8 8 LEU HB2 H 1 1.674 0.009 . 1 . . . . 192 L QB . 15418 1 435 . 3 2 8 8 LEU HB3 H 1 1.674 0.009 . 1 . . . . 192 L QB . 15418 1 436 . 3 2 8 8 LEU HD11 H 1 0.874 0.004 . 1 . . . . 192 L QD1 . 15418 1 437 . 3 2 8 8 LEU HD12 H 1 0.874 0.004 . 1 . . . . 192 L QD1 . 15418 1 438 . 3 2 8 8 LEU HD13 H 1 0.874 0.004 . 1 . . . . 192 L QD1 . 15418 1 439 . 3 2 8 8 LEU HD21 H 1 0.872 0.004 . 1 . . . . 192 L QD2 . 15418 1 440 . 3 2 8 8 LEU HD22 H 1 0.872 0.004 . 1 . . . . 192 L QD2 . 15418 1 441 . 3 2 8 8 LEU HD23 H 1 0.872 0.004 . 1 . . . . 192 L QD2 . 15418 1 442 . 3 2 8 8 LEU HG H 1 1.608 0.011 . 1 . . . . 192 L HG . 15418 1 443 . 3 2 8 8 LEU CA C 13 58.154 0.110 . 1 . . . . 192 L CA . 15418 1 444 . 3 2 8 8 LEU CB C 13 42.789 0.096 . 1 . . . . 192 L CB . 15418 1 445 . 3 2 8 8 LEU CD1 C 13 26.245 0.181 . 1 . . . . 192 L CD1 . 15418 1 446 . 3 2 8 8 LEU CD2 C 13 25.777 0.061 . 1 . . . . 192 L CD2 . 15418 1 447 . 3 2 8 8 LEU CG C 13 27.863 0.067 . 1 . . . . 192 L CG . 15418 1 448 . 3 2 9 9 MET H H 1 8.250 0.011 . 1 . . . . 193 M HN . 15418 1 449 . 3 2 9 9 MET HA H 1 4.150 0.008 . 1 . . . . 193 M HA . 15418 1 450 . 3 2 9 9 MET HB2 H 1 2.137 0.012 . 2 . . . . 193 M HB2 . 15418 1 451 . 3 2 9 9 MET HB3 H 1 2.061 0.007 . 2 . . . . 193 M HB3 . 15418 1 452 . 3 2 9 9 MET HE1 H 1 2.066 0.014 . 1 . . . . 193 M QE . 15418 1 453 . 3 2 9 9 MET HE2 H 1 2.066 0.014 . 1 . . . . 193 M QE . 15418 1 454 . 3 2 9 9 MET HE3 H 1 2.066 0.014 . 1 . . . . 193 M QE . 15418 1 455 . 3 2 9 9 MET HG2 H 1 2.662 0.008 . 2 . . . . 193 M HG2 . 15418 1 456 . 3 2 9 9 MET HG3 H 1 2.570 0.014 . 2 . . . . 193 M HG3 . 15418 1 457 . 3 2 9 9 MET C C 13 178.421 0.5 . 1 . . . . 193 M C . 15418 1 458 . 3 2 9 9 MET CA C 13 58.818 0.062 . 1 . . . . 193 M CA . 15418 1 459 . 3 2 9 9 MET CB C 13 32.360 0.206 . 1 . . . . 193 M CB . 15418 1 460 . 3 2 9 9 MET CE C 13 17.734 0.051 . 1 . . . . 193 M CE . 15418 1 461 . 3 2 9 9 MET CG C 13 33.195 0.095 . 1 . . . . 193 M CG . 15418 1 462 . 3 2 9 9 MET N N 15 117.049 0.027 . 1 . . . . 193 M N . 15418 1 463 . 3 2 10 10 ASN H H 1 7.892 0.006 . 1 . . . . 194 N HN . 15418 1 464 . 3 2 10 10 ASN HA H 1 4.468 0.006 . 1 . . . . 194 N HA . 15418 1 465 . 3 2 10 10 ASN HB2 H 1 2.882 0.014 . 2 . . . . 194 N HB2 . 15418 1 466 . 3 2 10 10 ASN HB3 H 1 2.810 0.014 . 2 . . . . 194 N HB3 . 15418 1 467 . 3 2 10 10 ASN HD21 H 1 7.000 0.02 . 1 . . . . 194 N HD21 . 15418 1 468 . 3 2 10 10 ASN HD22 H 1 7.596 0.001 . 1 . . . . 194 N HD22 . 15418 1 469 . 3 2 10 10 ASN C C 13 178.099 0.5 . 1 . . . . 194 N C . 15418 1 470 . 3 2 10 10 ASN CA C 13 56.644 0.053 . 1 . . . . 194 N CA . 15418 1 471 . 3 2 10 10 ASN CB C 13 39.100 0.047 . 1 . . . . 194 N CB . 15418 1 472 . 3 2 10 10 ASN N N 15 117.034 0.038 . 1 . . . . 194 N N . 15418 1 473 . 3 2 10 10 ASN ND2 N 15 112.516 0.001 . 1 . . . . 194 N ND2 . 15418 1 474 . 3 2 11 11 VAL H H 1 7.651 0.007 . 1 . . . . 195 V HN . 15418 1 475 . 3 2 11 11 VAL HA H 1 3.735 0.026 . 1 . . . . 195 V HA . 15418 1 476 . 3 2 11 11 VAL HB H 1 2.225 0.008 . 1 . . . . 195 V HB . 15418 1 477 . 3 2 11 11 VAL HG11 H 1 0.953 0.008 . 1 . . . . 195 V QG1 . 15418 1 478 . 3 2 11 11 VAL HG12 H 1 0.953 0.008 . 1 . . . . 195 V QG1 . 15418 1 479 . 3 2 11 11 VAL HG13 H 1 0.953 0.008 . 1 . . . . 195 V QG1 . 15418 1 480 . 3 2 11 11 VAL HG21 H 1 1.061 0.014 . 1 . . . . 195 V QG2 . 15418 1 481 . 3 2 11 11 VAL HG22 H 1 1.061 0.014 . 1 . . . . 195 V QG2 . 15418 1 482 . 3 2 11 11 VAL HG23 H 1 1.061 0.014 . 1 . . . . 195 V QG2 . 15418 1 483 . 3 2 11 11 VAL C C 13 177.657 0.5 . 1 . . . . 195 V C . 15418 1 484 . 3 2 11 11 VAL CA C 13 66.710 0.330 . 1 . . . . 195 V CA . 15418 1 485 . 3 2 11 11 VAL CB C 13 32.468 0.039 . 1 . . . . 195 V CB . 15418 1 486 . 3 2 11 11 VAL CG1 C 13 22.060 0.060 . 1 . . . . 195 V CG1 . 15418 1 487 . 3 2 11 11 VAL CG2 C 13 23.416 0.091 . 1 . . . . 195 V CG2 . 15418 1 488 . 3 2 11 11 VAL N N 15 119.878 0.061 . 1 . . . . 195 V N . 15418 1 489 . 3 2 12 12 LEU H H 1 8.030 0.010 . 1 . . . . 196 L HN . 15418 1 490 . 3 2 12 12 LEU HA H 1 4.013 0.013 . 1 . . . . 196 L HA . 15418 1 491 . 3 2 12 12 LEU HB2 H 1 1.834 0.008 . 2 . . . . 196 L HB2 . 15418 1 492 . 3 2 12 12 LEU HB3 H 1 1.522 0.012 . 2 . . . . 196 L HB3 . 15418 1 493 . 3 2 12 12 LEU HD11 H 1 0.893 0.005 . 1 . . . . 196 L QD1 . 15418 1 494 . 3 2 12 12 LEU HD12 H 1 0.893 0.005 . 1 . . . . 196 L QD1 . 15418 1 495 . 3 2 12 12 LEU HD13 H 1 0.893 0.005 . 1 . . . . 196 L QD1 . 15418 1 496 . 3 2 12 12 LEU HD21 H 1 0.858 0.011 . 1 . . . . 196 L QD2 . 15418 1 497 . 3 2 12 12 LEU HD22 H 1 0.858 0.011 . 1 . . . . 196 L QD2 . 15418 1 498 . 3 2 12 12 LEU HD23 H 1 0.858 0.011 . 1 . . . . 196 L QD2 . 15418 1 499 . 3 2 12 12 LEU HG H 1 1.812 0.009 . 1 . . . . 196 L HG . 15418 1 500 . 3 2 12 12 LEU C C 13 177.540 0.5 . 1 . . . . 196 L C . 15418 1 501 . 3 2 12 12 LEU CA C 13 58.489 0.074 . 1 . . . . 196 L CA . 15418 1 502 . 3 2 12 12 LEU CB C 13 42.457 0.099 . 1 . . . . 196 L CB . 15418 1 503 . 3 2 12 12 LEU CD1 C 13 24.999 0.042 . 1 . . . . 196 L CD1 . 15418 1 504 . 3 2 12 12 LEU CD2 C 13 24.158 0.109 . 1 . . . . 196 L CD2 . 15418 1 505 . 3 2 12 12 LEU CG C 13 27.673 0.052 . 1 . . . . 196 L CG . 15418 1 506 . 3 2 12 12 LEU N N 15 119.499 0.034 . 1 . . . . 196 L N . 15418 1 507 . 3 2 13 13 LYS H H 1 8.015 0.010 . 1 . . . . 197 K HN . 15418 1 508 . 3 2 13 13 LYS HA H 1 3.949 0.007 . 1 . . . . 197 K HA . 15418 1 509 . 3 2 13 13 LYS HB2 H 1 1.901 0.019 . 1 . . . . 197 K QB . 15418 1 510 . 3 2 13 13 LYS HB3 H 1 1.901 0.019 . 1 . . . . 197 K QB . 15418 1 511 . 3 2 13 13 LYS HD2 H 1 1.686 0.005 . 1 . . . . 197 K QD . 15418 1 512 . 3 2 13 13 LYS HD3 H 1 1.686 0.005 . 1 . . . . 197 K QD . 15418 1 513 . 3 2 13 13 LYS HE2 H 1 2.968 0.007 . 1 . . . . 197 K QE . 15418 1 514 . 3 2 13 13 LYS HE3 H 1 2.968 0.007 . 1 . . . . 197 K QE . 15418 1 515 . 3 2 13 13 LYS HG2 H 1 1.558 0.017 . 2 . . . . 197 K HG2 . 15418 1 516 . 3 2 13 13 LYS HG3 H 1 1.439 0.009 . 2 . . . . 197 K HG3 . 15418 1 517 . 3 2 13 13 LYS C C 13 178.419 0.5 . 1 . . . . 197 K C . 15418 1 518 . 3 2 13 13 LYS CA C 13 60.191 0.101 . 1 . . . . 197 K CA . 15418 1 519 . 3 2 13 13 LYS CB C 13 33.075 0.075 . 1 . . . . 197 K CB . 15418 1 520 . 3 2 13 13 LYS CD C 13 29.979 0.049 . 1 . . . . 197 K CD . 15418 1 521 . 3 2 13 13 LYS CE C 13 42.557 0.5 . 1 . . . . 197 K CE . 15418 1 522 . 3 2 13 13 LYS CG C 13 26.000 0.098 . 1 . . . . 197 K CG . 15418 1 523 . 3 2 13 13 LYS N N 15 117.888 0.035 . 1 . . . . 197 K N . 15418 1 524 . 3 2 14 14 LYS H H 1 7.506 0.011 . 1 . . . . 198 K HN . 15418 1 525 . 3 2 14 14 LYS HA H 1 4.127 0.007 . 1 . . . . 198 K HA . 15418 1 526 . 3 2 14 14 LYS HB2 H 1 1.923 0.013 . 1 . . . . 198 K QB . 15418 1 527 . 3 2 14 14 LYS HB3 H 1 1.923 0.013 . 1 . . . . 198 K QB . 15418 1 528 . 3 2 14 14 LYS HD2 H 1 1.676 0.010 . 1 . . . . 198 K QD . 15418 1 529 . 3 2 14 14 LYS HD3 H 1 1.676 0.010 . 1 . . . . 198 K QD . 15418 1 530 . 3 2 14 14 LYS HE2 H 1 2.980 0.011 . 1 . . . . 198 K QE . 15418 1 531 . 3 2 14 14 LYS HE3 H 1 2.980 0.011 . 1 . . . . 198 K QE . 15418 1 532 . 3 2 14 14 LYS HG2 H 1 1.564 0.007 . 2 . . . . 198 K HG2 . 15418 1 533 . 3 2 14 14 LYS HG3 H 1 1.483 0.013 . 2 . . . . 198 K HG3 . 15418 1 534 . 3 2 14 14 LYS C C 13 178.262 0.5 . 1 . . . . 198 K C . 15418 1 535 . 3 2 14 14 LYS CA C 13 59.161 0.099 . 1 . . . . 198 K CA . 15418 1 536 . 3 2 14 14 LYS CB C 13 32.956 0.100 . 1 . . . . 198 K CB . 15418 1 537 . 3 2 14 14 LYS CD C 13 29.447 0.232 . 1 . . . . 198 K CD . 15418 1 538 . 3 2 14 14 LYS CE C 13 42.593 0.008 . 1 . . . . 198 K CE . 15418 1 539 . 3 2 14 14 LYS CG C 13 25.783 0.095 . 1 . . . . 198 K CG . 15418 1 540 . 3 2 14 14 LYS N N 15 118.321 0.037 . 1 . . . . 198 K N . 15418 1 541 . 3 2 15 15 ILE H H 1 7.780 0.013 . 1 . . . . 199 I HN . 15418 1 542 . 3 2 15 15 ILE HA H 1 3.787 0.017 . 1 . . . . 199 I HA . 15418 1 543 . 3 2 15 15 ILE HB H 1 1.827 0.010 . 1 . . . . 199 I HB . 15418 1 544 . 3 2 15 15 ILE HD11 H 1 0.711 0.008 . 1 . . . . 199 I QD1 . 15418 1 545 . 3 2 15 15 ILE HD12 H 1 0.711 0.008 . 1 . . . . 199 I QD1 . 15418 1 546 . 3 2 15 15 ILE HD13 H 1 0.711 0.008 . 1 . . . . 199 I QD1 . 15418 1 547 . 3 2 15 15 ILE HG12 H 1 1.647 0.010 . 2 . . . . 199 I HG12 . 15418 1 548 . 3 2 15 15 ILE HG13 H 1 1.090 0.009 . 2 . . . . 199 I HG13 . 15418 1 549 . 3 2 15 15 ILE HG21 H 1 0.638 0.006 . 1 . . . . 199 I QG2 . 15418 1 550 . 3 2 15 15 ILE HG22 H 1 0.638 0.006 . 1 . . . . 199 I QG2 . 15418 1 551 . 3 2 15 15 ILE HG23 H 1 0.638 0.006 . 1 . . . . 199 I QG2 . 15418 1 552 . 3 2 15 15 ILE C C 13 178.647 0.5 . 1 . . . . 199 I C . 15418 1 553 . 3 2 15 15 ILE CA C 13 64.912 0.177 . 1 . . . . 199 I CA . 15418 1 554 . 3 2 15 15 ILE CB C 13 38.780 0.107 . 1 . . . . 199 I CB . 15418 1 555 . 3 2 15 15 ILE CD1 C 13 14.450 0.112 . 1 . . . . 199 I CD1 . 15418 1 556 . 3 2 15 15 ILE CG1 C 13 29.255 0.071 . 1 . . . . 199 I CG1 . 15418 1 557 . 3 2 15 15 ILE CG2 C 13 17.958 0.080 . 1 . . . . 199 I CG2 . 15418 1 558 . 3 2 15 15 ILE N N 15 118.644 0.073 . 1 . . . . 199 I N . 15418 1 559 . 3 2 16 16 TYR H H 1 7.918 0.014 . 1 . . . . 200 Y HN . 15418 1 560 . 3 2 16 16 TYR HA H 1 4.252 0.008 . 1 . . . . 200 Y HA . 15418 1 561 . 3 2 16 16 TYR HB2 H 1 3.095 0.018 . 2 . . . . 200 Y HB2 . 15418 1 562 . 3 2 16 16 TYR HB3 H 1 2.924 0.008 . 2 . . . . 200 Y HB3 . 15418 1 563 . 3 2 16 16 TYR HD1 H 1 7.086 0.011 . 1 . . . . 200 Y QD . 15418 1 564 . 3 2 16 16 TYR HD2 H 1 7.086 0.011 . 1 . . . . 200 Y QD . 15418 1 565 . 3 2 16 16 TYR HE1 H 1 6.696 0.012 . 1 . . . . 200 Y QE . 15418 1 566 . 3 2 16 16 TYR HE2 H 1 6.696 0.012 . 1 . . . . 200 Y QE . 15418 1 567 . 3 2 16 16 TYR C C 13 177.806 0.5 . 1 . . . . 200 Y C . 15418 1 568 . 3 2 16 16 TYR CA C 13 61.171 0.113 . 1 . . . . 200 Y CA . 15418 1 569 . 3 2 16 16 TYR CB C 13 39.245 0.055 . 1 . . . . 200 Y CB . 15418 1 570 . 3 2 16 16 TYR CD1 C 13 132.924 0.5 . 1 . . . . 200 Y CD1 . 15418 1 571 . 3 2 16 16 TYR CD2 C 13 132.924 0.5 . 1 . . . . 200 Y CD2 . 15418 1 572 . 3 2 16 16 TYR CE1 C 13 118.804 0.188 . 1 . . . . 200 Y CE1 . 15418 1 573 . 3 2 16 16 TYR N N 15 118.683 0.042 . 1 . . . . 200 Y N . 15418 1 574 . 3 2 17 17 GLU H H 1 8.089 0.013 . 1 . . . . 201 E HN . 15418 1 575 . 3 2 17 17 GLU HA H 1 4.124 0.010 . 1 . . . . 201 E HA . 15418 1 576 . 3 2 17 17 GLU HB2 H 1 2.085 0.006 . 1 . . . . 201 E QB . 15418 1 577 . 3 2 17 17 GLU HB3 H 1 2.085 0.006 . 1 . . . . 201 E QB . 15418 1 578 . 3 2 17 17 GLU HG2 H 1 2.441 0.009 . 2 . . . . 201 E HG2 . 15418 1 579 . 3 2 17 17 GLU HG3 H 1 2.306 0.005 . 2 . . . . 201 E HG3 . 15418 1 580 . 3 2 17 17 GLU C C 13 177.414 0.5 . 1 . . . . 201 E C . 15418 1 581 . 3 2 17 17 GLU CA C 13 58.784 0.064 . 1 . . . . 201 E CA . 15418 1 582 . 3 2 17 17 GLU CB C 13 30.747 0.055 . 1 . . . . 201 E CB . 15418 1 583 . 3 2 17 17 GLU CG C 13 37.218 0.067 . 1 . . . . 201 E CG . 15418 1 584 . 3 2 17 17 GLU N N 15 119.409 0.030 . 1 . . . . 201 E N . 15418 1 585 . 3 2 18 18 ASP H H 1 8.023 0.007 . 1 . . . . 202 D HN . 15418 1 586 . 3 2 18 18 ASP HA H 1 4.657 0.005 . 1 . . . . 202 D HA . 15418 1 587 . 3 2 18 18 ASP HB2 H 1 2.731 0.009 . 1 . . . . 202 D QB . 15418 1 588 . 3 2 18 18 ASP HB3 H 1 2.731 0.009 . 1 . . . . 202 D QB . 15418 1 589 . 3 2 18 18 ASP C C 13 177.346 0.5 . 1 . . . . 202 D C . 15418 1 590 . 3 2 18 18 ASP CA C 13 55.496 0.075 . 1 . . . . 202 D CA . 15418 1 591 . 3 2 18 18 ASP CB C 13 42.023 0.067 . 1 . . . . 202 D CB . 15418 1 592 . 3 2 18 18 ASP N N 15 119.459 0.040 . 1 . . . . 202 D N . 15418 1 593 . 3 2 19 19 GLY H H 1 7.933 0.010 . 1 . . . . 203 G HN . 15418 1 594 . 3 2 19 19 GLY HA2 H 1 3.938 0.017 . 1 . . . . 203 G QA . 15418 1 595 . 3 2 19 19 GLY HA3 H 1 3.938 0.017 . 1 . . . . 203 G QA . 15418 1 596 . 3 2 19 19 GLY C C 13 177.240 0.5 . 1 . . . . 203 G C . 15418 1 597 . 3 2 19 19 GLY CA C 13 46.309 0.180 . 1 . . . . 203 G CA . 15418 1 598 . 3 2 19 19 GLY N N 15 108.518 0.053 . 1 . . . . 203 G N . 15418 1 599 . 3 2 20 20 ASP H H 1 8.091 0.005 . 1 . . . . 204 D HN . 15418 1 600 . 3 2 20 20 ASP HA H 1 4.616 0.006 . 1 . . . . 204 D HA . 15418 1 601 . 3 2 20 20 ASP HB2 H 1 2.737 0.009 . 1 . . . . 204 D QB . 15418 1 602 . 3 2 20 20 ASP HB3 H 1 2.737 0.009 . 1 . . . . 204 D QB . 15418 1 603 . 3 2 20 20 ASP C C 13 173.979 0.5 . 1 . . . . 204 D C . 15418 1 604 . 3 2 20 20 ASP CA C 13 55.064 0.060 . 1 . . . . 204 D CA . 15418 1 605 . 3 2 20 20 ASP CB C 13 42.203 0.028 . 1 . . . . 204 D CB . 15418 1 606 . 3 2 20 20 ASP N N 15 120.172 0.040 . 1 . . . . 204 D N . 15418 1 607 . 3 2 21 21 ASP H H 1 8.352 0.009 . 1 . . . . 205 D HN . 15418 1 608 . 3 2 21 21 ASP HA H 1 4.468 0.007 . 1 . . . . 205 D HA . 15418 1 609 . 3 2 21 21 ASP HB2 H 1 2.671 0.006 . 1 . . . . 205 D QB . 15418 1 610 . 3 2 21 21 ASP HB3 H 1 2.671 0.006 . 1 . . . . 205 D QB . 15418 1 611 . 3 2 21 21 ASP C C 13 176.432 0.5 . 1 . . . . 205 D C . 15418 1 612 . 3 2 21 21 ASP CA C 13 56.663 0.115 . 1 . . . . 205 D CA . 15418 1 613 . 3 2 21 21 ASP CB C 13 41.918 0.058 . 1 . . . . 205 D CB . 15418 1 614 . 3 2 21 21 ASP N N 15 121.515 0.044 . 1 . . . . 205 D N . 15418 1 615 . 3 2 22 22 ASP H H 1 8.239 0.009 . 1 . . . . 206 D HN . 15418 1 616 . 3 2 22 22 ASP HA H 1 4.455 0.008 . 1 . . . . 206 D HA . 15418 1 617 . 3 2 22 22 ASP HB2 H 1 2.706 0.017 . 2 . . . . 206 D HB2 . 15418 1 618 . 3 2 22 22 ASP HB3 H 1 2.668 0.005 . 2 . . . . 206 D HB3 . 15418 1 619 . 3 2 22 22 ASP C C 13 177.449 0.5 . 1 . . . . 206 D C . 15418 1 620 . 3 2 22 22 ASP CA C 13 57.165 0.155 . 1 . . . . 206 D CA . 15418 1 621 . 3 2 22 22 ASP CB C 13 41.820 0.037 . 1 . . . . 206 D CB . 15418 1 622 . 3 2 22 22 ASP N N 15 120.156 0.056 . 1 . . . . 206 D N . 15418 1 623 . 3 2 23 23 MET H H 1 8.300 0.012 . 1 . . . . 207 M HN . 15418 1 624 . 3 2 23 23 MET HA H 1 4.255 0.007 . 1 . . . . 207 M HA . 15418 1 625 . 3 2 23 23 MET HB2 H 1 2.062 0.014 . 1 . . . . 207 M QB . 15418 1 626 . 3 2 23 23 MET HB3 H 1 2.062 0.014 . 1 . . . . 207 M QB . 15418 1 627 . 3 2 23 23 MET HE1 H 1 1.829 0.002 . 1 . . . . 207 M QE . 15418 1 628 . 3 2 23 23 MET HE2 H 1 1.829 0.002 . 1 . . . . 207 M QE . 15418 1 629 . 3 2 23 23 MET HE3 H 1 1.829 0.002 . 1 . . . . 207 M QE . 15418 1 630 . 3 2 23 23 MET HG2 H 1 2.445 0.007 . 2 . . . . 207 M HG2 . 15418 1 631 . 3 2 23 23 MET HG3 H 1 2.377 0.031 . 2 . . . . 207 M HG3 . 15418 1 632 . 3 2 23 23 MET C C 13 178.412 0.5 . 1 . . . . 207 M C . 15418 1 633 . 3 2 23 23 MET CA C 13 58.065 0.095 . 1 . . . . 207 M CA . 15418 1 634 . 3 2 23 23 MET CB C 13 32.488 0.120 . 1 . . . . 207 M CB . 15418 1 635 . 3 2 23 23 MET CE C 13 17.492 0.060 . 1 . . . . 207 M CE . 15418 1 636 . 3 2 23 23 MET CG C 13 32.797 0.084 . 1 . . . . 207 M CG . 15418 1 637 . 3 2 23 23 MET N N 15 120.707 0.078 . 1 . . . . 207 M N . 15418 1 638 . 3 2 24 24 LYS H H 1 8.047 0.008 . 1 . . . . 208 K HN . 15418 1 639 . 3 2 24 24 LYS HA H 1 3.946 0.015 . 1 . . . . 208 K HA . 15418 1 640 . 3 2 24 24 LYS HB2 H 1 1.857 0.008 . 1 . . . . 208 K QB . 15418 1 641 . 3 2 24 24 LYS HB3 H 1 1.857 0.008 . 1 . . . . 208 K QB . 15418 1 642 . 3 2 24 24 LYS HD2 H 1 1.656 0.007 . 1 . . . . 208 K QD . 15418 1 643 . 3 2 24 24 LYS HD3 H 1 1.656 0.007 . 1 . . . . 208 K QD . 15418 1 644 . 3 2 24 24 LYS HE2 H 1 2.923 0.013 . 1 . . . . 208 K QE . 15418 1 645 . 3 2 24 24 LYS HE3 H 1 2.923 0.013 . 1 . . . . 208 K QE . 15418 1 646 . 3 2 24 24 LYS HG2 H 1 1.482 0.009 . 2 . . . . 208 K HG2 . 15418 1 647 . 3 2 24 24 LYS HG3 H 1 1.311 0.011 . 2 . . . . 208 K HG3 . 15418 1 648 . 3 2 24 24 LYS C C 13 178.008 0.5 . 1 . . . . 208 K C . 15418 1 649 . 3 2 24 24 LYS CA C 13 59.847 0.097 . 1 . . . . 208 K CA . 15418 1 650 . 3 2 24 24 LYS CB C 13 32.983 0.069 . 1 . . . . 208 K CB . 15418 1 651 . 3 2 24 24 LYS CD C 13 30.009 0.5 . 1 . . . . 208 K CD . 15418 1 652 . 3 2 24 24 LYS CE C 13 42.556 0.005 . 1 . . . . 208 K CE . 15418 1 653 . 3 2 24 24 LYS CG C 13 26.114 0.068 . 1 . . . . 208 K CG . 15418 1 654 . 3 2 24 24 LYS N N 15 119.504 0.043 . 1 . . . . 208 K N . 15418 1 655 . 3 2 25 25 ARG H H 1 7.891 0.008 . 1 . . . . 209 R HN . 15418 1 656 . 3 2 25 25 ARG HA H 1 4.168 0.015 . 1 . . . . 209 R HA . 15418 1 657 . 3 2 25 25 ARG HB2 H 1 1.902 0.007 . 1 . . . . 209 R QB . 15418 1 658 . 3 2 25 25 ARG HB3 H 1 1.902 0.007 . 1 . . . . 209 R QB . 15418 1 659 . 3 2 25 25 ARG HD2 H 1 3.212 0.010 . 1 . . . . 209 R QD . 15418 1 660 . 3 2 25 25 ARG HD3 H 1 3.212 0.010 . 1 . . . . 209 R QD . 15418 1 661 . 3 2 25 25 ARG HG2 H 1 1.747 0.008 . 2 . . . . 209 R HG2 . 15418 1 662 . 3 2 25 25 ARG HG3 H 1 1.628 0.007 . 2 . . . . 209 R HG3 . 15418 1 663 . 3 2 25 25 ARG C C 13 178.100 0.5 . 1 . . . . 209 R C . 15418 1 664 . 3 2 25 25 ARG CA C 13 58.810 0.097 . 1 . . . . 209 R CA . 15418 1 665 . 3 2 25 25 ARG CB C 13 31.080 0.048 . 1 . . . . 209 R CB . 15418 1 666 . 3 2 25 25 ARG CD C 13 44.048 0.067 . 1 . . . . 209 R CD . 15418 1 667 . 3 2 25 25 ARG CG C 13 28.531 0.095 . 1 . . . . 209 R CG . 15418 1 668 . 3 2 25 25 ARG N N 15 118.378 0.037 . 1 . . . . 209 R N . 15418 1 669 . 3 2 26 26 THR H H 1 7.869 0.008 . 1 . . . . 210 T HN . 15418 1 670 . 3 2 26 26 THR HA H 1 4.023 0.015 . 1 . . . . 210 T HA . 15418 1 671 . 3 2 26 26 THR HB H 1 4.279 0.010 . 1 . . . . 210 T HB . 15418 1 672 . 3 2 26 26 THR HG21 H 1 1.199 0.007 . 1 . . . . 210 T QG2 . 15418 1 673 . 3 2 26 26 THR HG22 H 1 1.199 0.007 . 1 . . . . 210 T QG2 . 15418 1 674 . 3 2 26 26 THR HG23 H 1 1.199 0.007 . 1 . . . . 210 T QG2 . 15418 1 675 . 3 2 26 26 THR C C 13 177.984 0.5 . 1 . . . . 210 T C . 15418 1 676 . 3 2 26 26 THR CA C 13 65.747 0.124 . 1 . . . . 210 T CA . 15418 1 677 . 3 2 26 26 THR CB C 13 69.683 0.118 . 1 . . . . 210 T CB . 15418 1 678 . 3 2 26 26 THR CG2 C 13 22.474 0.072 . 1 . . . . 210 T CG2 . 15418 1 679 . 3 2 26 26 THR N N 15 115.443 0.115 . 1 . . . . 210 T N . 15418 1 680 . 3 2 27 27 ILE H H 1 7.901 0.013 . 1 . . . . 211 I HN . 15418 1 681 . 3 2 27 27 ILE HA H 1 4.142 0.008 . 1 . . . . 211 I HA . 15418 1 682 . 3 2 27 27 ILE HB H 1 1.829 0.006 . 1 . . . . 211 I HB . 15418 1 683 . 3 2 27 27 ILE HD11 H 1 0.751 0.006 . 1 . . . . 211 I QD1 . 15418 1 684 . 3 2 27 27 ILE HD12 H 1 0.751 0.006 . 1 . . . . 211 I QD1 . 15418 1 685 . 3 2 27 27 ILE HD13 H 1 0.751 0.006 . 1 . . . . 211 I QD1 . 15418 1 686 . 3 2 27 27 ILE HG12 H 1 1.540 0.011 . 1 . . . . 211 I HG12 . 15418 1 687 . 3 2 27 27 ILE HG13 H 1 1.113 0.011 . 1 . . . . 211 I HG13 . 15418 1 688 . 3 2 27 27 ILE HG21 H 1 0.818 0.011 . 1 . . . . 211 I QG2 . 15418 1 689 . 3 2 27 27 ILE HG22 H 1 0.818 0.011 . 1 . . . . 211 I QG2 . 15418 1 690 . 3 2 27 27 ILE HG23 H 1 0.818 0.011 . 1 . . . . 211 I QG2 . 15418 1 691 . 3 2 27 27 ILE C C 13 175.595 0.5 . 1 . . . . 211 I C . 15418 1 692 . 3 2 27 27 ILE CA C 13 63.528 0.361 . 1 . . . . 211 I CA . 15418 1 693 . 3 2 27 27 ILE CB C 13 38.982 0.113 . 1 . . . . 211 I CB . 15418 1 694 . 3 2 27 27 ILE CD1 C 13 14.257 0.088 . 1 . . . . 211 I CD1 . 15418 1 695 . 3 2 27 27 ILE CG1 C 13 29.033 0.107 . 1 . . . . 211 I CG1 . 15418 1 696 . 3 2 27 27 ILE CG2 C 13 18.159 0.109 . 1 . . . . 211 I CG2 . 15418 1 697 . 3 2 27 27 ILE N N 15 121.265 0.045 . 1 . . . . 211 I N . 15418 1 698 . 3 2 28 28 ASN HA H 1 4.465 0.009 . 1 . . . . 212 N HA . 15418 1 699 . 3 2 28 28 ASN HB2 H 1 2.671 0.009 . 2 . . . . 212 N HB2 . 15418 1 700 . 3 2 28 28 ASN HB3 H 1 2.602 0.02 . 2 . . . . 212 N HB3 . 15418 1 701 . 3 2 28 28 ASN HD21 H 1 6.746 0.005 . 1 . . . . 212 N HD21 . 15418 1 702 . 3 2 28 28 ASN HD22 H 1 7.342 0.02 . 1 . . . . 212 N HD22 . 15418 1 703 . 3 2 28 28 ASN CA C 13 55.182 0.054 . 1 . . . . 212 N CA . 15418 1 704 . 3 2 28 28 ASN CB C 13 39.480 0.071 . 1 . . . . 212 N CB . 15418 1 705 . 3 2 28 28 ASN ND2 N 15 111.232 0.001 . 1 . . . . 212 N ND2 . 15418 1 706 . 3 2 29 29 LYS H H 1 7.968 0.009 . 1 . . . . 213 K HN . 15418 1 707 . 3 2 29 29 LYS HA H 1 4.072 0.007 . 1 . . . . 213 K HA . 15418 1 708 . 3 2 29 29 LYS HB2 H 1 1.802 0.007 . 1 . . . . 213 K QB . 15418 1 709 . 3 2 29 29 LYS HB3 H 1 1.802 0.007 . 1 . . . . 213 K QB . 15418 1 710 . 3 2 29 29 LYS HD2 H 1 1.646 0.009 . 1 . . . . 213 K QD . 15418 1 711 . 3 2 29 29 LYS HD3 H 1 1.646 0.009 . 1 . . . . 213 K QD . 15418 1 712 . 3 2 29 29 LYS HE2 H 1 2.953 0.010 . 1 . . . . 213 K QE . 15418 1 713 . 3 2 29 29 LYS HE3 H 1 2.953 0.010 . 1 . . . . 213 K QE . 15418 1 714 . 3 2 29 29 LYS HG2 H 1 1.451 0.016 . 2 . . . . 213 K HG2 . 15418 1 715 . 3 2 29 29 LYS HG3 H 1 1.404 0.007 . 2 . . . . 213 K HG3 . 15418 1 716 . 3 2 29 29 LYS C C 13 176.218 0.5 . 1 . . . . 213 K C . 15418 1 717 . 3 2 29 29 LYS CA C 13 58.489 0.098 . 1 . . . . 213 K CA . 15418 1 718 . 3 2 29 29 LYS CB C 13 33.165 0.064 . 1 . . . . 213 K CB . 15418 1 719 . 3 2 29 29 LYS CD C 13 29.707 0.066 . 1 . . . . 213 K CD . 15418 1 720 . 3 2 29 29 LYS CE C 13 42.560 0.001 . 1 . . . . 213 K CE . 15418 1 721 . 3 2 29 29 LYS CG C 13 25.505 0.061 . 1 . . . . 213 K CG . 15418 1 722 . 3 2 29 29 LYS N N 15 120.820 0.056 . 1 . . . . 213 K N . 15418 1 723 . 3 2 30 30 ALA H H 1 7.865 0.006 . 1 . . . . 214 A HN . 15418 1 724 . 3 2 30 30 ALA HA H 1 4.217 0.010 . 1 . . . . 214 A HA . 15418 1 725 . 3 2 30 30 ALA HB1 H 1 1.394 0.010 . 1 . . . . 214 A QB . 15418 1 726 . 3 2 30 30 ALA HB2 H 1 1.394 0.010 . 1 . . . . 214 A QB . 15418 1 727 . 3 2 30 30 ALA HB3 H 1 1.394 0.010 . 1 . . . . 214 A QB . 15418 1 728 . 3 2 30 30 ALA C C 13 177.041 0.5 . 1 . . . . 214 A C . 15418 1 729 . 3 2 30 30 ALA CA C 13 54.104 0.054 . 1 . . . . 214 A CA . 15418 1 730 . 3 2 30 30 ALA CB C 13 19.496 0.091 . 1 . . . . 214 A CB . 15418 1 731 . 3 2 30 30 ALA N N 15 121.571 0.047 . 1 . . . . 214 A N . 15418 1 732 . 3 2 31 31 TRP H H 1 7.831 0.014 . 1 . . . . 215 W HN . 15418 1 733 . 3 2 31 31 TRP HA H 1 4.598 0.011 . 1 . . . . 215 W HA . 15418 1 734 . 3 2 31 31 TRP HB2 H 1 3.299 0.009 . 1 . . . . 215 W QB . 15418 1 735 . 3 2 31 31 TRP HB3 H 1 3.299 0.009 . 1 . . . . 215 W QB . 15418 1 736 . 3 2 31 31 TRP HD1 H 1 7.150 0.010 . 1 . . . . 215 W HD1 . 15418 1 737 . 3 2 31 31 TRP HE1 H 1 10.001 0.001 . 1 . . . . 215 W HE1 . 15418 1 738 . 3 2 31 31 TRP HE3 H 1 7.509 0.013 . 1 . . . . 215 W HE3 . 15418 1 739 . 3 2 31 31 TRP HH2 H 1 7.085 0.015 . 1 . . . . 215 W HH2 . 15418 1 740 . 3 2 31 31 TRP HZ2 H 1 7.353 0.020 . 1 . . . . 215 W HZ2 . 15418 1 741 . 3 2 31 31 TRP HZ3 H 1 6.974 0.020 . 1 . . . . 215 W HZ3 . 15418 1 742 . 3 2 31 31 TRP C C 13 178.088 0.5 . 1 . . . . 215 W C . 15418 1 743 . 3 2 31 31 TRP CA C 13 58.432 0.066 . 1 . . . . 215 W CA . 15418 1 744 . 3 2 31 31 TRP CB C 13 30.472 0.064 . 1 . . . . 215 W CB . 15418 1 745 . 3 2 31 31 TRP CD1 C 13 126.655 0.290 . 1 . . . . 215 W CD1 . 15418 1 746 . 3 2 31 31 TRP CE3 C 13 121.000 0.5 . 1 . . . . 215 W CE3 . 15418 1 747 . 3 2 31 31 TRP CH2 C 13 124.628 0.5 . 1 . . . . 215 W CH2 . 15418 1 748 . 3 2 31 31 TRP CZ2 C 13 114.652 0.5 . 1 . . . . 215 W CZ2 . 15418 1 749 . 3 2 31 31 TRP CZ3 C 13 121.653 0.063 . 1 . . . . 215 W CZ3 . 15418 1 750 . 3 2 31 31 TRP N N 15 118.141 0.064 . 1 . . . . 215 W N . 15418 1 751 . 3 2 31 31 TRP NE1 N 15 128.9 0.1 . 1 . . . . 215 W NE1 . 15418 1 752 . 3 2 32 32 VAL H H 1 7.594 0.012 . 1 . . . . 216 V HN . 15418 1 753 . 3 2 32 32 VAL HA H 1 3.978 0.012 . 1 . . . . 216 V HA . 15418 1 754 . 3 2 32 32 VAL HB H 1 2.030 0.007 . 1 . . . . 216 V HB . 15418 1 755 . 3 2 32 32 VAL HG11 H 1 0.830 0.005 . 1 . . . . 216 V QG1 . 15418 1 756 . 3 2 32 32 VAL HG12 H 1 0.830 0.005 . 1 . . . . 216 V QG1 . 15418 1 757 . 3 2 32 32 VAL HG13 H 1 0.830 0.005 . 1 . . . . 216 V QG1 . 15418 1 758 . 3 2 32 32 VAL HG21 H 1 0.839 0.006 . 1 . . . . 216 V QG2 . 15418 1 759 . 3 2 32 32 VAL HG22 H 1 0.839 0.006 . 1 . . . . 216 V QG2 . 15418 1 760 . 3 2 32 32 VAL HG23 H 1 0.839 0.006 . 1 . . . . 216 V QG2 . 15418 1 761 . 3 2 32 32 VAL C C 13 176.574 0.5 . 1 . . . . 216 V C . 15418 1 762 . 3 2 32 32 VAL CA C 13 63.329 0.099 . 1 . . . . 216 V CA . 15418 1 763 . 3 2 32 32 VAL CB C 13 33.373 0.057 . 1 . . . . 216 V CB . 15418 1 764 . 3 2 32 32 VAL CG1 C 13 21.678 0.069 . 1 . . . . 216 V CG1 . 15418 1 765 . 3 2 32 32 VAL CG2 C 13 21.437 0.053 . 1 . . . . 216 V CG2 . 15418 1 766 . 3 2 32 32 VAL N N 15 118.287 0.050 . 1 . . . . 216 V N . 15418 1 767 . 3 2 33 33 GLU H H 1 8.012 0.008 . 1 . . . . 217 E HN . 15418 1 768 . 3 2 33 33 GLU HA H 1 4.257 0.006 . 1 . . . . 217 E HA . 15418 1 769 . 3 2 33 33 GLU HB2 H 1 2.053 0.013 . 2 . . . . 217 E HB2 . 15418 1 770 . 3 2 33 33 GLU HB3 H 1 1.954 0.008 . 2 . . . . 217 E HB3 . 15418 1 771 . 3 2 33 33 GLU HG2 H 1 2.303 0.009 . 2 . . . . 217 E HG2 . 15418 1 772 . 3 2 33 33 GLU HG3 H 1 2.237 0.005 . 2 . . . . 217 E HG3 . 15418 1 773 . 3 2 33 33 GLU C C 13 176.164 0.5 . 1 . . . . 217 E C . 15418 1 774 . 3 2 33 33 GLU CA C 13 57.409 0.092 . 1 . . . . 217 E CA . 15418 1 775 . 3 2 33 33 GLU CB C 13 30.978 0.150 . 1 . . . . 217 E CB . 15418 1 776 . 3 2 33 33 GLU CG C 13 37.068 0.045 . 1 . . . . 217 E CG . 15418 1 777 . 3 2 33 33 GLU N N 15 122.535 0.023 . 1 . . . . 217 E N . 15418 1 778 . 3 2 34 34 SER H H 1 8.037 0.006 . 1 . . . . 218 S HN . 15418 1 779 . 3 2 34 34 SER HA H 1 4.514 0.009 . 1 . . . . 218 S HA . 15418 1 780 . 3 2 34 34 SER HB2 H 1 3.953 0.004 . 2 . . . . 218 S HB2 . 15418 1 781 . 3 2 34 34 SER HB3 H 1 3.895 0.012 . 2 . . . . 218 S HB3 . 15418 1 782 . 3 2 34 34 SER C C 13 176.451 0.5 . 1 . . . . 218 S C . 15418 1 783 . 3 2 34 34 SER CA C 13 58.987 0.093 . 1 . . . . 218 S CA . 15418 1 784 . 3 2 34 34 SER CB C 13 64.569 0.074 . 1 . . . . 218 S CB . 15418 1 785 . 3 2 34 34 SER N N 15 117.058 0.021 . 1 . . . . 218 S N . 15418 1 786 . 3 2 35 35 ARG H H 1 7.778 0.007 . 1 . . . . 219 R HN . 15418 1 787 . 3 2 35 35 ARG HA H 1 4.157 0.010 . 1 . . . . 219 R HA . 15418 1 788 . 3 2 35 35 ARG HB2 H 1 1.822 0.008 . 2 . . . . 219 R HB2 . 15418 1 789 . 3 2 35 35 ARG HB3 H 1 1.690 0.008 . 2 . . . . 219 R HB3 . 15418 1 790 . 3 2 35 35 ARG HD2 H 1 3.106 0.018 . 1 . . . . 219 R QD . 15418 1 791 . 3 2 35 35 ARG HD3 H 1 3.106 0.018 . 1 . . . . 219 R QD . 15418 1 792 . 3 2 35 35 ARG HG2 H 1 1.563 0.008 . 1 . . . . 219 R QG . 15418 1 793 . 3 2 35 35 ARG HG3 H 1 1.563 0.008 . 1 . . . . 219 R QG . 15418 1 794 . 3 2 35 35 ARG C C 13 173.577 0.5 . 1 . . . . 219 R C . 15418 1 795 . 3 2 35 35 ARG CA C 13 58.145 0.059 . 1 . . . . 219 R CA . 15418 1 796 . 3 2 35 35 ARG CB C 13 32.219 0.069 . 1 . . . . 219 R CB . 15418 1 797 . 3 2 35 35 ARG CD C 13 44.049 0.033 . 1 . . . . 219 R CD . 15418 1 798 . 3 2 35 35 ARG CG C 13 27.767 0.115 . 1 . . . . 219 R CG . 15418 1 799 . 3 2 35 35 ARG N N 15 127.992 0.023 . 1 . . . . 219 R N . 15418 1 stop_ save_