data_19939 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19939 _Entry.Title ; Solution structure of MBD4 methyl-cytosine binding domain bound to methylated DNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-24 _Entry.Accession_date 2014-04-24 _Entry.Last_release_date 2014-09-05 _Entry.Original_release_date 2014-09-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Williams . C. Jr. 19939 2 Ninad Walavalkar . M. . 19939 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' . 19939 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID PROTEIN/DNA . 19939 'Methylated DNA' . 19939 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 19939 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 19939 '1H chemical shifts' 526 19939 '15N chemical shifts' 75 19939 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-09-05 2014-04-24 original author . 19939 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MOE 'BMRB Entry Tracking System' 19939 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19939 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25183517 _Citation.Full_citation . _Citation.Title 'Solution structure and intramolecular exchange of methyl-cytosine binding domain protein 4 (MBD4) on DNA suggests a mechanism to scan for mCpG/TpG mismatches' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2014 _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 Ninad Walavalkar . M. . 19939 1 2 Jason Cramer . M. . 19939 1 3 William Buchwald . A. . 19939 1 4 Neel Scarsdale . . . 19939 1 5 David Williams . C. Jr. 19939 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19939 _Assembly.ID 1 _Assembly.Name 'MBD4 methyl-cytosine binding domain bound to methylated DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MBD4mbd 1 $MBD4mbd A . yes native no no . . . 19939 1 2 'methylated DNA, 1' 2 $DNAfor B . yes native no no . . . 19939 1 3 'methylated DNA, 2' 3 $DNArev C . yes native no no . . . 19939 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MBD4mbd _Entity.Sf_category entity _Entity.Sf_framecode MBD4mbd _Entity.Entry_ID 19939 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MBD4mbd _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSTECRKSVPCGWERVVKQR LFGKTAGRFDVYFISPQGLK FRSKSSLANYLHKNGETSLK PEDFDFTVLSK ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8088.318 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MOE . "Solution Structure Of Mbd4 Methyl-cytosine Binding Domain Bound To Methylated Dna" . . . . . 100.00 71 100.00 100.00 7.94e-44 . . . . 19939 1 2 no PDB 4LG7 . "Crystal Structure Mbd4 Mbd Domain In Complex With Methylated Cpg Dna" . . . . . 92.96 68 100.00 100.00 1.15e-39 . . . . 19939 1 3 no DBJ BAE02211 . "unnamed protein product [Macaca fascicularis]" . . . . . 97.18 498 97.10 97.10 5.67e-38 . . . . 19939 1 4 no DBJ BAG64144 . "unnamed protein product [Homo sapiens]" . . . . . 97.18 572 100.00 100.00 2.70e-39 . . . . 19939 1 5 no DBJ BAK62846 . "methyl-CpG-binding domain protein 4 [Pan troglodytes]" . . . . . 97.18 573 100.00 100.00 3.36e-39 . . . . 19939 1 6 no EMBL CAG29301 . "MBD4 [Homo sapiens]" . . . . . 97.18 574 100.00 100.00 2.88e-39 . . . . 19939 1 7 no EMBL CAH89518 . "hypothetical protein [Pongo abelii]" . . . . . 97.18 573 97.10 98.55 5.60e-38 . . . . 19939 1 8 no GB AAC68879 . "methyl-CpG binding protein MBD4 [Homo sapiens]" . . . . . 97.18 580 100.00 100.00 2.97e-39 . . . . 19939 1 9 no GB AAD22195 . "methyl-CpG binding endonuclease [Homo sapiens]" . . . . . 97.18 580 100.00 100.00 2.97e-39 . . . . 19939 1 10 no GB AAD50374 . "methyl-CpG binding protein 4 [Homo sapiens]" . . . . . 97.18 580 100.00 100.00 2.97e-39 . . . . 19939 1 11 no GB AAH11752 . "MBD4 protein [Homo sapiens]" . . . . . 97.18 574 100.00 100.00 2.88e-39 . . . . 19939 1 12 no GB AAM00008 . "methyl-CpG binding domain protein 4 [Homo sapiens]" . . . . . 97.18 580 100.00 100.00 2.97e-39 . . . . 19939 1 13 no REF NP_001127160 . "methyl-CpG-binding domain protein 4 [Pongo abelii]" . . . . . 97.18 573 97.10 98.55 5.60e-38 . . . . 19939 1 14 no REF NP_001263199 . "methyl-CpG-binding domain protein 4 isoform 2 [Homo sapiens]" . . . . . 97.18 574 100.00 100.00 2.88e-39 . . . . 19939 1 15 no REF NP_001263200 . "methyl-CpG-binding domain protein 4 isoform 3 [Homo sapiens]" . . . . . 97.18 572 100.00 100.00 2.64e-39 . . . . 19939 1 16 no REF NP_001263201 . "methyl-CpG-binding domain protein 4 isoform 4 [Homo sapiens]" . . . . . 97.18 540 100.00 100.00 2.05e-39 . . . . 19939 1 17 no REF NP_001267403 . "methyl-CpG-binding domain protein 4 [Pan troglodytes]" . . . . . 97.18 573 100.00 100.00 3.36e-39 . . . . 19939 1 18 no SP O95243 . "RecName: Full=Methyl-CpG-binding domain protein 4; AltName: Full=Methyl-CpG-binding endonuclease 1; AltName: Full=Methyl-CpG-bi" . . . . . 97.18 580 100.00 100.00 2.97e-39 . . . . 19939 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 78 GLY . 19939 1 2 79 SER . 19939 1 3 80 THR . 19939 1 4 81 GLU . 19939 1 5 82 CYS . 19939 1 6 83 ARG . 19939 1 7 84 LYS . 19939 1 8 85 SER . 19939 1 9 86 VAL . 19939 1 10 87 PRO . 19939 1 11 88 CYS . 19939 1 12 89 GLY . 19939 1 13 90 TRP . 19939 1 14 91 GLU . 19939 1 15 92 ARG . 19939 1 16 93 VAL . 19939 1 17 94 VAL . 19939 1 18 95 LYS . 19939 1 19 96 GLN . 19939 1 20 97 ARG . 19939 1 21 98 LEU . 19939 1 22 99 PHE . 19939 1 23 100 GLY . 19939 1 24 101 LYS . 19939 1 25 102 THR . 19939 1 26 103 ALA . 19939 1 27 104 GLY . 19939 1 28 105 ARG . 19939 1 29 106 PHE . 19939 1 30 107 ASP . 19939 1 31 108 VAL . 19939 1 32 109 TYR . 19939 1 33 110 PHE . 19939 1 34 111 ILE . 19939 1 35 112 SER . 19939 1 36 113 PRO . 19939 1 37 114 GLN . 19939 1 38 115 GLY . 19939 1 39 116 LEU . 19939 1 40 117 LYS . 19939 1 41 118 PHE . 19939 1 42 119 ARG . 19939 1 43 120 SER . 19939 1 44 121 LYS . 19939 1 45 122 SER . 19939 1 46 123 SER . 19939 1 47 124 LEU . 19939 1 48 125 ALA . 19939 1 49 126 ASN . 19939 1 50 127 TYR . 19939 1 51 128 LEU . 19939 1 52 129 HIS . 19939 1 53 130 LYS . 19939 1 54 131 ASN . 19939 1 55 132 GLY . 19939 1 56 133 GLU . 19939 1 57 134 THR . 19939 1 58 135 SER . 19939 1 59 136 LEU . 19939 1 60 137 LYS . 19939 1 61 138 PRO . 19939 1 62 139 GLU . 19939 1 63 140 ASP . 19939 1 64 141 PHE . 19939 1 65 142 ASP . 19939 1 66 143 PHE . 19939 1 67 144 THR . 19939 1 68 145 VAL . 19939 1 69 146 LEU . 19939 1 70 147 SER . 19939 1 71 148 LYS . 19939 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19939 1 . SER 2 2 19939 1 . THR 3 3 19939 1 . GLU 4 4 19939 1 . CYS 5 5 19939 1 . ARG 6 6 19939 1 . LYS 7 7 19939 1 . SER 8 8 19939 1 . VAL 9 9 19939 1 . PRO 10 10 19939 1 . CYS 11 11 19939 1 . GLY 12 12 19939 1 . TRP 13 13 19939 1 . GLU 14 14 19939 1 . ARG 15 15 19939 1 . VAL 16 16 19939 1 . VAL 17 17 19939 1 . LYS 18 18 19939 1 . GLN 19 19 19939 1 . ARG 20 20 19939 1 . LEU 21 21 19939 1 . PHE 22 22 19939 1 . GLY 23 23 19939 1 . LYS 24 24 19939 1 . THR 25 25 19939 1 . ALA 26 26 19939 1 . GLY 27 27 19939 1 . ARG 28 28 19939 1 . PHE 29 29 19939 1 . ASP 30 30 19939 1 . VAL 31 31 19939 1 . TYR 32 32 19939 1 . PHE 33 33 19939 1 . ILE 34 34 19939 1 . SER 35 35 19939 1 . PRO 36 36 19939 1 . GLN 37 37 19939 1 . GLY 38 38 19939 1 . LEU 39 39 19939 1 . LYS 40 40 19939 1 . PHE 41 41 19939 1 . ARG 42 42 19939 1 . SER 43 43 19939 1 . LYS 44 44 19939 1 . SER 45 45 19939 1 . SER 46 46 19939 1 . LEU 47 47 19939 1 . ALA 48 48 19939 1 . ASN 49 49 19939 1 . TYR 50 50 19939 1 . LEU 51 51 19939 1 . HIS 52 52 19939 1 . LYS 53 53 19939 1 . ASN 54 54 19939 1 . GLY 55 55 19939 1 . GLU 56 56 19939 1 . THR 57 57 19939 1 . SER 58 58 19939 1 . LEU 59 59 19939 1 . LYS 60 60 19939 1 . PRO 61 61 19939 1 . GLU 62 62 19939 1 . ASP 63 63 19939 1 . PHE 64 64 19939 1 . ASP 65 65 19939 1 . PHE 66 66 19939 1 . THR 67 67 19939 1 . VAL 68 68 19939 1 . LEU 69 69 19939 1 . SER 70 70 19939 1 . LYS 71 71 19939 1 stop_ save_ save_DNAfor _Entity.Sf_category entity _Entity.Sf_framecode DNAfor _Entity.Entry_ID 19939 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNAfor _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGATXGGCTC _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 201 DG . 19939 2 2 202 DG . 19939 2 3 203 DA . 19939 2 4 204 DT . 19939 2 5 205 5CM . 19939 2 6 206 DG . 19939 2 7 207 DG . 19939 2 8 208 DC . 19939 2 9 209 DT . 19939 2 10 210 DC . 19939 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 . DG 1 1 19939 2 . DG 2 2 19939 2 . DA 3 3 19939 2 . DT 4 4 19939 2 . 5CM 5 5 19939 2 . DG 6 6 19939 2 . DG 7 7 19939 2 . DC 8 8 19939 2 . DT 9 9 19939 2 . DC 10 10 19939 2 stop_ save_ save_DNArev _Entity.Sf_category entity _Entity.Sf_framecode DNArev _Entity.Entry_ID 19939 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name DNArev _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GAGCXGATCC _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 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 211 DG . 19939 3 2 212 DA . 19939 3 3 213 DG . 19939 3 4 214 DC . 19939 3 5 215 5CM . 19939 3 6 216 DG . 19939 3 7 217 DA . 19939 3 8 218 DT . 19939 3 9 219 DC . 19939 3 10 220 DC . 19939 3 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 . DG 1 1 19939 3 . DA 2 2 19939 3 . DG 3 3 19939 3 . DC 4 4 19939 3 . 5CM 5 5 19939 3 . DG 6 6 19939 3 . DA 7 7 19939 3 . DT 8 8 19939 3 . DC 9 9 19939 3 . DC 10 10 19939 3 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 19939 _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 $MBD4mbd . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19939 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 19939 _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 $MBD4mbd . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET32 . . . . . . 19939 1 2 2 $DNAfor . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19939 1 3 3 $DNArev . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19939 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_5CM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_5CM _Chem_comp.Entry_ID 19939 _Chem_comp.ID 5CM _Chem_comp.Provenance PDB _Chem_comp.Name 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 5CM _Chem_comp.PDB_code 5CM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code 5CM _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 21 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DC _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 N3 O7 P' _Chem_comp.Formula_weight 321.224 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BSU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES_CANONICAL CACTVS 3.341 19939 5CM CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N SMILES CACTVS 3.341 19939 5CM CC1=CN(C(=O)N=C1N)C2CC(C(O2)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19939 5CM CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19939 5CM InChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)11)8-2-6(14)7(20-8)4-19-21(16,17)18/h3,6-8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t6-,7+,8+/m0/s1 InChI InChI 1.03 19939 5CM O=C1N=C(N)C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C SMILES ACDLabs 10.04 19939 5CM RGDVNLHBCKWZDA-XLPZGREQSA-N InChIKey InChI 1.03 19939 5CM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '2'-deoxy-5-methylcytidine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 19939 5CM '[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19939 5CM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -6.764 . 4.376 . -2.686 . -0.347 -0.407 2.286 1 . 19939 5CM C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -6.371 . 3.063 . -2.997 . 0.114 0.856 2.277 2 . 19939 5CM N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -6.060 . 2.741 . -4.275 . 0.826 1.335 3.296 3 . 19939 5CM C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . -6.146 . 3.660 . -5.224 . 1.094 0.576 4.351 4 . 19939 5CM C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -6.585 . 5.001 . -4.944 . 0.629 -0.754 4.388 5 . 19939 5CM C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . -6.653 . 5.992 . -6.052 . 0.927 -1.635 5.574 6 . 19939 5CM C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -6.901 . 5.303 . -3.678 . -0.093 -1.226 3.345 7 . 19939 5CM O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -6.317 . 2.232 . -2.087 . -0.124 1.575 1.321 8 . 19939 5CM N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -5.804 . 3.305 . -6.460 . 1.831 1.081 5.397 9 . 19939 5CM C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . -6.948 . 4.750 . -1.277 . -1.128 -0.905 1.151 10 . 19939 5CM C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . -5.910 . 5.808 . -1.036 . -2.394 -0.046 0.969 11 . 19939 5CM C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . -6.658 . 7.044 . -0.587 . -2.274 0.504 -0.472 12 . 19939 5CM C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . -8.122 . 6.650 . -0.467 . -1.288 -0.498 -1.122 13 . 19939 5CM O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . -8.222 . 5.359 . -1.127 . -0.358 -0.798 -0.057 14 . 19939 5CM O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . -5.995 . 7.611 . 0.520 . -3.540 0.478 -1.135 15 . 19939 5CM C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . -8.971 . 7.591 . -1.284 . -0.566 0.146 -2.307 16 . 19939 5CM O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . -8.233 . 8.001 . -2.450 . 0.336 -0.797 -2.887 17 . 19939 5CM P P P P . P . . N 0 . . . 1 no no . . . . -8.823 . 9.079 . -3.449 . 1.057 -0.055 -4.120 18 . 19939 5CM OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . -7.912 . 9.098 . -4.649 . 1.787 1.131 -3.623 19 . 19939 5CM OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no no . . . . -9.120 . 10.362 . -2.728 . 2.093 -1.067 -4.824 20 . 19939 5CM OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . -10.237 . 8.438 . -3.818 . -0.052 0.406 -5.191 21 . 19939 5CM H5A1 H5A1 H5A1 1H5A . H . . N 0 . . . 0 no no . . . . -6.993 . 7.031 . -5.835 . 1.516 -1.077 6.302 22 . 19939 5CM H5A2 H5A2 H5A2 2H5A . H . . N 0 . . . 0 no no . . . . -5.656 . 6.039 . -6.550 . -0.008 -1.956 6.032 23 . 19939 5CM H5A3 H5A3 H5A3 3H5A . H . . N 0 . . . 0 no no . . . . -7.286 . 5.572 . -6.867 . 1.489 -2.509 5.245 24 . 19939 5CM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.274 . 6.316 . -3.452 . -0.463 -2.240 3.352 25 . 19939 5CM HN41 HN41 HN41 1HN4 . H . . N 0 . . . 0 no no . . . . -5.870 . 4.013 . -7.191 . 2.155 1.995 5.365 26 . 19939 5CM HN42 HN42 HN42 2HN4 . H . . N 0 . . . 0 no no . . . . -6.344 . 2.484 . -6.736 . 2.025 0.524 6.167 27 . 19939 5CM H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . -6.867 . 3.876 . -0.588 . -1.408 -1.945 1.322 28 . 19939 5CM H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . -5.112 . 5.491 . -0.324 . -3.290 -0.659 1.069 29 . 19939 5CM H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . -5.247 . 5.986 . -1.915 . -2.408 0.771 1.690 30 . 19939 5CM H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . -6.660 . 7.896 . -1.305 . -1.859 1.512 -0.470 31 . 19939 5CM H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . -8.450 . 6.655 . 0.598 . -1.810 -1.400 -1.438 32 . 19939 5CM HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 no yes . . . . -6.464 . 8.387 . 0.801 . -4.133 1.051 -0.629 33 . 19939 5CM H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . -9.962 . 7.150 . -1.543 . -1.297 0.456 -3.053 34 . 19939 5CM H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . -9.336 . 8.459 . -0.686 . -0.008 1.017 -1.962 35 . 19939 5CM HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . -9.473 . 11.008 . -3.327 . 2.502 -0.585 -5.555 36 . 19939 5CM HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . -10.590 . 9.084 . -4.417 . -0.504 -0.394 -5.489 37 . 19939 5CM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 19939 5CM 2 . SING N1 C6 no N 2 . 19939 5CM 3 . SING N1 C1' no N 3 . 19939 5CM 4 . SING C2 N3 no N 4 . 19939 5CM 5 . DOUB C2 O2 no N 5 . 19939 5CM 6 . DOUB N3 C4 no N 6 . 19939 5CM 7 . SING C4 C5 no N 7 . 19939 5CM 8 . SING C4 N4 no N 8 . 19939 5CM 9 . SING C5 C5A no N 9 . 19939 5CM 10 . DOUB C5 C6 no N 10 . 19939 5CM 11 . SING C5A H5A1 no N 11 . 19939 5CM 12 . SING C5A H5A2 no N 12 . 19939 5CM 13 . SING C5A H5A3 no N 13 . 19939 5CM 14 . SING C6 H6 no N 14 . 19939 5CM 15 . SING N4 HN41 no N 15 . 19939 5CM 16 . SING N4 HN42 no N 16 . 19939 5CM 17 . SING C1' C2' no N 17 . 19939 5CM 18 . SING C1' O4' no N 18 . 19939 5CM 19 . SING C1' H1' no N 19 . 19939 5CM 20 . SING C2' C3' no N 20 . 19939 5CM 21 . SING C2' H2' no N 21 . 19939 5CM 22 . SING C2' H2'' no N 22 . 19939 5CM 23 . SING C3' C4' no N 23 . 19939 5CM 24 . SING C3' O3' no N 24 . 19939 5CM 25 . SING C3' H3' no N 25 . 19939 5CM 26 . SING C4' O4' no N 26 . 19939 5CM 27 . SING C4' C5' no N 27 . 19939 5CM 28 . SING C4' H4' no N 28 . 19939 5CM 29 . SING O3' HO3' no N 29 . 19939 5CM 30 . SING C5' O5' no N 30 . 19939 5CM 31 . SING C5' H5' no N 31 . 19939 5CM 32 . SING C5' H5'' no N 32 . 19939 5CM 33 . SING O5' P no N 33 . 19939 5CM 34 . DOUB P OP1 no N 34 . 19939 5CM 35 . SING P OP2 no N 35 . 19939 5CM 36 . SING P OP3 no N 36 . 19939 5CM 37 . SING OP2 HOP2 no N 37 . 19939 5CM 38 . SING OP3 HOP3 no N 38 . 19939 5CM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19939 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MBD4mbd '[U-99% 13C; U-99% 15N]' . . 1 $MBD4mbd . . . 0.2 1.0 mM . . . . 19939 1 2 DNAfor 'natural abundance' . . 2 $DNAfor . . . 0.2 1.0 mM . . . . 19939 1 3 DNArev 'natural abundance' . . 3 $DNArev . . . 0.2 1.0 mM . . . . 19939 1 4 Na2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 19939 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19939 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 MBD4mbd '[U-13C; U-15N; U-2H]' . . 1 $MBD4mbd . . . 0.2 1.0 mM . . . . 19939 2 2 DNAfor 'natural abundance' . . 2 $DNAfor . . . 0.2 1.0 mM . . . . 19939 2 3 DNArev 'natural abundance' . . 3 $DNArev . . . 0.2 1.0 mM . . . . 19939 2 4 'Pf1 phage' 'natural abundance' . . . . . . 12 . . mg/mL . . . . 19939 2 5 Na2PO4 'natural abundance' . . . . . . 10 . . mM . . . . 19939 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19939 _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 temperature 298 . K 19939 1 pH 6.5 . pH 19939 1 pressure 1 . atm 19939 1 'ionic strength' 30 . mM 19939 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19939 _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' . . 19939 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19939 1 stop_ save_ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 19939 _Software.ID 2 _Software.Name CcpNmr _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 19939 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19939 2 'peak picking' 19939 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19939 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19939 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19939 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 19939 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19939 _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 . 700 . . . 19939 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 19939 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 12 '3D HNCO' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 1 13 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19939 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 19939 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . . . . . 19939 1 C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . . . . . 19939 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . . . . . 19939 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_MBD4mbd_chemshift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode MBD4mbd_chemshift _Assigned_chem_shift_list.Entry_ID 19939 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 19939 1 3 '3D HNCA' . . . 19939 1 4 '3D CBCA(CO)NH' . . . 19939 1 8 '3D HCCH-TOCSY' . . . 19939 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 SER C C 13 174.960 0.000 . 1 . . . A 79 SER C . 19939 1 2 . 1 1 2 2 SER CA C 13 58.539 0.000 . 1 . . . A 79 SER CA . 19939 1 3 . 1 1 2 2 SER CB C 13 64.005 0.000 . 1 . . . A 79 SER CB . 19939 1 4 . 1 1 3 3 THR H H 1 8.340 0.009 . 1 . . . A 80 THR H . 19939 1 5 . 1 1 3 3 THR HA H 1 4.389 0.001 . 1 . . . A 80 THR HA . 19939 1 6 . 1 1 3 3 THR HB H 1 4.271 0.014 . 1 . . . A 80 THR HB . 19939 1 7 . 1 1 3 3 THR HG21 H 1 1.215 0.002 . 1 . . . A 80 THR HG21 . 19939 1 8 . 1 1 3 3 THR HG22 H 1 1.215 0.002 . 1 . . . A 80 THR HG22 . 19939 1 9 . 1 1 3 3 THR HG23 H 1 1.215 0.002 . 1 . . . A 80 THR HG23 . 19939 1 10 . 1 1 3 3 THR C C 13 174.574 0.000 . 1 . . . A 80 THR C . 19939 1 11 . 1 1 3 3 THR CA C 13 62.123 0.054 . 1 . . . A 80 THR CA . 19939 1 12 . 1 1 3 3 THR CB C 13 69.660 0.088 . 1 . . . A 80 THR CB . 19939 1 13 . 1 1 3 3 THR CG2 C 13 21.652 0.032 . 1 . . . A 80 THR CG2 . 19939 1 14 . 1 1 3 3 THR N N 15 115.664 0.139 . 1 . . . A 80 THR N . 19939 1 15 . 1 1 4 4 GLU H H 1 8.434 0.013 . 1 . . . A 81 GLU H . 19939 1 16 . 1 1 4 4 GLU HA H 1 4.315 0.014 . 1 . . . A 81 GLU HA . 19939 1 17 . 1 1 4 4 GLU HB2 H 1 1.975 0.009 . 2 . . . A 81 GLU HB2 . 19939 1 18 . 1 1 4 4 GLU HB3 H 1 2.055 0.000 . 2 . . . A 81 GLU HB3 . 19939 1 19 . 1 1 4 4 GLU HG2 H 1 2.328 0.000 . 2 . . . A 81 GLU HG2 . 19939 1 20 . 1 1 4 4 GLU HG3 H 1 2.252 0.017 . 2 . . . A 81 GLU HG3 . 19939 1 21 . 1 1 4 4 GLU C C 13 176.123 0.000 . 1 . . . A 81 GLU C . 19939 1 22 . 1 1 4 4 GLU CA C 13 56.672 0.000 . 1 . . . A 81 GLU CA . 19939 1 23 . 1 1 4 4 GLU CB C 13 30.260 0.000 . 1 . . . A 81 GLU CB . 19939 1 24 . 1 1 4 4 GLU CG C 13 36.338 0.000 . 1 . . . A 81 GLU CG . 19939 1 25 . 1 1 4 4 GLU N N 15 123.120 0.167 . 1 . . . A 81 GLU N . 19939 1 26 . 1 1 5 5 CYS H H 1 8.392 0.001 . 1 . . . A 82 CYS H . 19939 1 27 . 1 1 5 5 CYS HA H 1 4.485 0.005 . 1 . . . A 82 CYS HA . 19939 1 28 . 1 1 5 5 CYS HB3 H 1 2.897 0.014 . 1 . . . A 82 CYS HB3 . 19939 1 29 . 1 1 5 5 CYS C C 13 174.341 0.000 . 1 . . . A 82 CYS C . 19939 1 30 . 1 1 5 5 CYS CA C 13 58.456 0.092 . 1 . . . A 82 CYS CA . 19939 1 31 . 1 1 5 5 CYS CB C 13 27.989 0.067 . 1 . . . A 82 CYS CB . 19939 1 32 . 1 1 5 5 CYS N N 15 120.924 0.040 . 1 . . . A 82 CYS N . 19939 1 33 . 1 1 6 6 ARG H H 1 8.478 0.001 . 1 . . . A 83 ARG H . 19939 1 34 . 1 1 6 6 ARG HA H 1 4.367 0.019 . 1 . . . A 83 ARG HA . 19939 1 35 . 1 1 6 6 ARG HB2 H 1 1.901 0.000 . 2 . . . A 83 ARG HB2 . 19939 1 36 . 1 1 6 6 ARG HB3 H 1 1.788 0.024 . 2 . . . A 83 ARG HB3 . 19939 1 37 . 1 1 6 6 ARG HG3 H 1 1.643 0.023 . 1 . . . A 83 ARG HG3 . 19939 1 38 . 1 1 6 6 ARG HD2 H 1 3.213 0.002 . 1 . . . A 83 ARG HD2 . 19939 1 39 . 1 1 6 6 ARG HE H 1 7.277 0.000 . 1 . . . A 83 ARG HE . 19939 1 40 . 1 1 6 6 ARG C C 13 176.140 0.000 . 1 . . . A 83 ARG C . 19939 1 41 . 1 1 6 6 ARG CA C 13 56.268 0.053 . 1 . . . A 83 ARG CA . 19939 1 42 . 1 1 6 6 ARG CB C 13 30.862 0.000 . 1 . . . A 83 ARG CB . 19939 1 43 . 1 1 6 6 ARG CG C 13 27.099 0.018 . 1 . . . A 83 ARG CG . 19939 1 44 . 1 1 6 6 ARG CD C 13 43.310 0.041 . 1 . . . A 83 ARG CD . 19939 1 45 . 1 1 6 6 ARG N N 15 124.156 0.018 . 1 . . . A 83 ARG N . 19939 1 46 . 1 1 6 6 ARG NE N 15 84.747 0.000 . 1 . . . A 83 ARG NE . 19939 1 47 . 1 1 7 7 LYS H H 1 8.413 0.006 . 1 . . . A 84 LYS H . 19939 1 48 . 1 1 7 7 LYS C C 13 176.555 0.000 . 1 . . . A 84 LYS C . 19939 1 49 . 1 1 7 7 LYS CA C 13 55.975 0.080 . 1 . . . A 84 LYS CA . 19939 1 50 . 1 1 7 7 LYS CB C 13 33.334 0.005 . 1 . . . A 84 LYS CB . 19939 1 51 . 1 1 7 7 LYS N N 15 122.766 0.010 . 1 . . . A 84 LYS N . 19939 1 52 . 1 1 8 8 SER H H 1 8.440 0.002 . 1 . . . A 85 SER H . 19939 1 53 . 1 1 8 8 SER HA H 1 4.408 0.008 . 1 . . . A 85 SER HA . 19939 1 54 . 1 1 8 8 SER HB3 H 1 3.810 0.006 . 1 . . . A 85 SER HB3 . 19939 1 55 . 1 1 8 8 SER C C 13 173.669 0.000 . 1 . . . A 85 SER C . 19939 1 56 . 1 1 8 8 SER CA C 13 58.288 0.094 . 1 . . . A 85 SER CA . 19939 1 57 . 1 1 8 8 SER CB C 13 63.932 0.070 . 1 . . . A 85 SER CB . 19939 1 58 . 1 1 8 8 SER N N 15 118.305 0.039 . 1 . . . A 85 SER N . 19939 1 59 . 1 1 9 9 VAL H H 1 8.279 0.005 . 1 . . . A 86 VAL H . 19939 1 60 . 1 1 9 9 VAL HA H 1 4.285 0.008 . 1 . . . A 86 VAL HA . 19939 1 61 . 1 1 9 9 VAL HB H 1 2.103 0.005 . 1 . . . A 86 VAL HB . 19939 1 62 . 1 1 9 9 VAL HG11 H 1 1.093 0.011 . 1 . . . A 86 VAL HG11 . 19939 1 63 . 1 1 9 9 VAL HG12 H 1 1.093 0.011 . 1 . . . A 86 VAL HG12 . 19939 1 64 . 1 1 9 9 VAL HG13 H 1 1.093 0.011 . 1 . . . A 86 VAL HG13 . 19939 1 65 . 1 1 9 9 VAL HG21 H 1 1.088 0.011 . 1 . . . A 86 VAL HG21 . 19939 1 66 . 1 1 9 9 VAL HG22 H 1 1.088 0.011 . 1 . . . A 86 VAL HG22 . 19939 1 67 . 1 1 9 9 VAL HG23 H 1 1.088 0.011 . 1 . . . A 86 VAL HG23 . 19939 1 68 . 1 1 9 9 VAL CA C 13 60.169 0.061 . 1 . . . A 86 VAL CA . 19939 1 69 . 1 1 9 9 VAL CB C 13 33.380 0.042 . 1 . . . A 86 VAL CB . 19939 1 70 . 1 1 9 9 VAL CG1 C 13 21.489 0.002 . 1 . . . A 86 VAL CG1 . 19939 1 71 . 1 1 9 9 VAL CG2 C 13 22.062 0.002 . 1 . . . A 86 VAL CG2 . 19939 1 72 . 1 1 9 9 VAL N N 15 123.628 0.015 . 1 . . . A 86 VAL N . 19939 1 73 . 1 1 10 10 PRO HA H 1 4.201 0.000 . 1 . . . A 87 PRO HA . 19939 1 74 . 1 1 10 10 PRO HB2 H 1 2.044 0.000 . 2 . . . A 87 PRO HB2 . 19939 1 75 . 1 1 10 10 PRO HB3 H 1 1.478 0.004 . 2 . . . A 87 PRO HB3 . 19939 1 76 . 1 1 10 10 PRO HG2 H 1 1.164 0.000 . 2 . . . A 87 PRO HG2 . 19939 1 77 . 1 1 10 10 PRO HG3 H 1 0.591 0.000 . 2 . . . A 87 PRO HG3 . 19939 1 78 . 1 1 10 10 PRO HD2 H 1 2.684 0.007 . 2 . . . A 87 PRO HD2 . 19939 1 79 . 1 1 10 10 PRO HD3 H 1 3.449 0.005 . 2 . . . A 87 PRO HD3 . 19939 1 80 . 1 1 10 10 PRO C C 13 175.673 0.000 . 1 . . . A 87 PRO C . 19939 1 81 . 1 1 10 10 PRO CA C 13 63.622 0.000 . 1 . . . A 87 PRO CA . 19939 1 82 . 1 1 10 10 PRO CB C 13 32.040 0.000 . 1 . . . A 87 PRO CB . 19939 1 83 . 1 1 10 10 PRO CG C 13 27.249 0.025 . 1 . . . A 87 PRO CG . 19939 1 84 . 1 1 10 10 PRO CD C 13 51.058 0.062 . 1 . . . A 87 PRO CD . 19939 1 85 . 1 1 11 11 CYS H H 1 8.393 0.001 . 1 . . . A 88 CYS H . 19939 1 86 . 1 1 11 11 CYS HA H 1 4.244 0.010 . 1 . . . A 88 CYS HA . 19939 1 87 . 1 1 11 11 CYS HB3 H 1 2.979 0.005 . 1 . . . A 88 CYS HB3 . 19939 1 88 . 1 1 11 11 CYS C C 13 176.345 0.000 . 1 . . . A 88 CYS C . 19939 1 89 . 1 1 11 11 CYS CA C 13 61.162 0.016 . 1 . . . A 88 CYS CA . 19939 1 90 . 1 1 11 11 CYS CB C 13 26.920 0.060 . 1 . . . A 88 CYS CB . 19939 1 91 . 1 1 11 11 CYS N N 15 120.983 0.013 . 1 . . . A 88 CYS N . 19939 1 92 . 1 1 12 12 GLY H H 1 9.011 0.007 . 1 . . . A 89 GLY H . 19939 1 93 . 1 1 12 12 GLY HA2 H 1 3.777 0.010 . 2 . . . A 89 GLY HA2 . 19939 1 94 . 1 1 12 12 GLY HA3 H 1 4.415 0.005 . 2 . . . A 89 GLY HA3 . 19939 1 95 . 1 1 12 12 GLY C C 13 174.168 0.000 . 1 . . . A 89 GLY C . 19939 1 96 . 1 1 12 12 GLY CA C 13 45.450 0.056 . 1 . . . A 89 GLY CA . 19939 1 97 . 1 1 12 12 GLY N N 15 115.997 0.014 . 1 . . . A 89 GLY N . 19939 1 98 . 1 1 13 13 TRP H H 1 8.406 0.006 . 1 . . . A 90 TRP H . 19939 1 99 . 1 1 13 13 TRP HA H 1 4.972 0.015 . 1 . . . A 90 TRP HA . 19939 1 100 . 1 1 13 13 TRP HB2 H 1 3.279 0.006 . 2 . . . A 90 TRP HB2 . 19939 1 101 . 1 1 13 13 TRP HB3 H 1 3.445 0.008 . 2 . . . A 90 TRP HB3 . 19939 1 102 . 1 1 13 13 TRP HD1 H 1 7.269 0.018 . 1 . . . A 90 TRP HD1 . 19939 1 103 . 1 1 13 13 TRP HE1 H 1 10.486 0.009 . 1 . . . A 90 TRP HE1 . 19939 1 104 . 1 1 13 13 TRP HZ2 H 1 7.556 0.005 . 1 . . . A 90 TRP HZ2 . 19939 1 105 . 1 1 13 13 TRP HZ3 H 1 6.819 0.000 . 1 . . . A 90 TRP HZ3 . 19939 1 106 . 1 1 13 13 TRP HH2 H 1 6.627 0.005 . 1 . . . A 90 TRP HH2 . 19939 1 107 . 1 1 13 13 TRP C C 13 175.327 0.000 . 1 . . . A 90 TRP C . 19939 1 108 . 1 1 13 13 TRP CA C 13 57.469 0.042 . 1 . . . A 90 TRP CA . 19939 1 109 . 1 1 13 13 TRP CB C 13 29.505 0.041 . 1 . . . A 90 TRP CB . 19939 1 110 . 1 1 13 13 TRP CD1 C 13 127.192 0.000 . 1 . . . A 90 TRP CD1 . 19939 1 111 . 1 1 13 13 TRP CZ2 C 13 114.402 0.000 . 1 . . . A 90 TRP CZ2 . 19939 1 112 . 1 1 13 13 TRP CZ3 C 13 121.602 0.000 . 1 . . . A 90 TRP CZ3 . 19939 1 113 . 1 1 13 13 TRP CH2 C 13 124.264 0.006 . 1 . . . A 90 TRP CH2 . 19939 1 114 . 1 1 13 13 TRP N N 15 121.603 0.031 . 1 . . . A 90 TRP N . 19939 1 115 . 1 1 13 13 TRP NE1 N 15 131.308 0.024 . 1 . . . A 90 TRP NE1 . 19939 1 116 . 1 1 14 14 GLU H H 1 8.963 0.010 . 1 . . . A 91 GLU H . 19939 1 117 . 1 1 14 14 GLU HA H 1 4.851 0.005 . 1 . . . A 91 GLU HA . 19939 1 118 . 1 1 14 14 GLU HB2 H 1 1.969 0.009 . 2 . . . A 91 GLU HB2 . 19939 1 119 . 1 1 14 14 GLU HB3 H 1 1.883 0.013 . 2 . . . A 91 GLU HB3 . 19939 1 120 . 1 1 14 14 GLU HG2 H 1 2.092 0.013 . 2 . . . A 91 GLU HG2 . 19939 1 121 . 1 1 14 14 GLU HG3 H 1 2.254 0.013 . 2 . . . A 91 GLU HG3 . 19939 1 122 . 1 1 14 14 GLU C C 13 174.309 0.000 . 1 . . . A 91 GLU C . 19939 1 123 . 1 1 14 14 GLU CA C 13 55.065 0.002 . 1 . . . A 91 GLU CA . 19939 1 124 . 1 1 14 14 GLU CB C 13 33.413 0.010 . 1 . . . A 91 GLU CB . 19939 1 125 . 1 1 14 14 GLU CG C 13 36.002 0.072 . 1 . . . A 91 GLU CG . 19939 1 126 . 1 1 14 14 GLU N N 15 119.691 0.034 . 1 . . . A 91 GLU N . 19939 1 127 . 1 1 15 15 ARG H H 1 8.944 0.001 . 1 . . . A 92 ARG H . 19939 1 128 . 1 1 15 15 ARG HA H 1 4.435 0.004 . 1 . . . A 92 ARG HA . 19939 1 129 . 1 1 15 15 ARG HB2 H 1 1.190 0.017 . 2 . . . A 92 ARG HB2 . 19939 1 130 . 1 1 15 15 ARG HB3 H 1 1.697 0.001 . 2 . . . A 92 ARG HB3 . 19939 1 131 . 1 1 15 15 ARG HG2 H 1 0.858 0.009 . 2 . . . A 92 ARG HG2 . 19939 1 132 . 1 1 15 15 ARG HG3 H 1 0.334 0.007 . 2 . . . A 92 ARG HG3 . 19939 1 133 . 1 1 15 15 ARG HD2 H 1 3.002 0.010 . 1 . . . A 92 ARG HD2 . 19939 1 134 . 1 1 15 15 ARG HE H 1 7.130 0.003 . 1 . . . A 92 ARG HE . 19939 1 135 . 1 1 15 15 ARG C C 13 174.635 0.000 . 1 . . . A 92 ARG C . 19939 1 136 . 1 1 15 15 ARG CA C 13 54.831 0.080 . 1 . . . A 92 ARG CA . 19939 1 137 . 1 1 15 15 ARG CB C 13 33.153 0.103 . 1 . . . A 92 ARG CB . 19939 1 138 . 1 1 15 15 ARG CG C 13 28.006 0.059 . 1 . . . A 92 ARG CG . 19939 1 139 . 1 1 15 15 ARG CD C 13 43.424 0.069 . 1 . . . A 92 ARG CD . 19939 1 140 . 1 1 15 15 ARG N N 15 126.749 0.027 . 1 . . . A 92 ARG N . 19939 1 141 . 1 1 15 15 ARG NE N 15 83.817 0.141 . 1 . . . A 92 ARG NE . 19939 1 142 . 1 1 16 16 VAL H H 1 9.096 0.013 . 1 . . . A 93 VAL H . 19939 1 143 . 1 1 16 16 VAL HA H 1 4.129 0.005 . 1 . . . A 93 VAL HA . 19939 1 144 . 1 1 16 16 VAL HB H 1 1.178 0.009 . 1 . . . A 93 VAL HB . 19939 1 145 . 1 1 16 16 VAL HG11 H 1 0.811 0.014 . 1 . . . A 93 VAL HG11 . 19939 1 146 . 1 1 16 16 VAL HG12 H 1 0.811 0.014 . 1 . . . A 93 VAL HG12 . 19939 1 147 . 1 1 16 16 VAL HG13 H 1 0.811 0.014 . 1 . . . A 93 VAL HG13 . 19939 1 148 . 1 1 16 16 VAL HG21 H 1 0.732 0.007 . 1 . . . A 93 VAL HG21 . 19939 1 149 . 1 1 16 16 VAL HG22 H 1 0.732 0.007 . 1 . . . A 93 VAL HG22 . 19939 1 150 . 1 1 16 16 VAL HG23 H 1 0.732 0.007 . 1 . . . A 93 VAL HG23 . 19939 1 151 . 1 1 16 16 VAL C C 13 173.391 0.000 . 1 . . . A 93 VAL C . 19939 1 152 . 1 1 16 16 VAL CA C 13 61.554 0.050 . 1 . . . A 93 VAL CA . 19939 1 153 . 1 1 16 16 VAL CB C 13 34.326 0.039 . 1 . . . A 93 VAL CB . 19939 1 154 . 1 1 16 16 VAL CG1 C 13 21.245 0.065 . 1 . . . A 93 VAL CG1 . 19939 1 155 . 1 1 16 16 VAL CG2 C 13 20.828 0.001 . 1 . . . A 93 VAL CG2 . 19939 1 156 . 1 1 16 16 VAL N N 15 130.450 0.026 . 1 . . . A 93 VAL N . 19939 1 157 . 1 1 17 17 VAL H H 1 8.341 0.013 . 1 . . . A 94 VAL H . 19939 1 158 . 1 1 17 17 VAL HA H 1 4.655 0.000 . 1 . . . A 94 VAL HA . 19939 1 159 . 1 1 17 17 VAL HB H 1 1.940 0.007 . 1 . . . A 94 VAL HB . 19939 1 160 . 1 1 17 17 VAL HG21 H 1 1.430 0.002 . 1 . . . A 94 VAL HG21 . 19939 1 161 . 1 1 17 17 VAL HG22 H 1 1.430 0.002 . 1 . . . A 94 VAL HG22 . 19939 1 162 . 1 1 17 17 VAL HG23 H 1 1.430 0.002 . 1 . . . A 94 VAL HG23 . 19939 1 163 . 1 1 17 17 VAL C C 13 175.830 0.000 . 1 . . . A 94 VAL C . 19939 1 164 . 1 1 17 17 VAL CA C 13 61.295 0.000 . 1 . . . A 94 VAL CA . 19939 1 165 . 1 1 17 17 VAL CB C 13 33.064 0.037 . 1 . . . A 94 VAL CB . 19939 1 166 . 1 1 17 17 VAL CG2 C 13 21.429 0.000 . 1 . . . A 94 VAL CG2 . 19939 1 167 . 1 1 17 17 VAL N N 15 125.534 0.016 . 1 . . . A 94 VAL N . 19939 1 168 . 1 1 18 18 LYS H H 1 9.158 0.003 . 1 . . . A 95 LYS H . 19939 1 169 . 1 1 18 18 LYS HA H 1 4.884 0.006 . 1 . . . A 95 LYS HA . 19939 1 170 . 1 1 18 18 LYS HB2 H 1 1.832 0.008 . 2 . . . A 95 LYS HB2 . 19939 1 171 . 1 1 18 18 LYS HB3 H 1 1.996 0.010 . 2 . . . A 95 LYS HB3 . 19939 1 172 . 1 1 18 18 LYS HG2 H 1 1.420 0.008 . 2 . . . A 95 LYS HG2 . 19939 1 173 . 1 1 18 18 LYS HG3 H 1 1.510 0.009 . 2 . . . A 95 LYS HG3 . 19939 1 174 . 1 1 18 18 LYS HD3 H 1 1.820 0.010 . 1 . . . A 95 LYS HD3 . 19939 1 175 . 1 1 18 18 LYS HE2 H 1 3.089 0.002 . 2 . . . A 95 LYS HE2 . 19939 1 176 . 1 1 18 18 LYS HE3 H 1 3.157 0.000 . 2 . . . A 95 LYS HE3 . 19939 1 177 . 1 1 18 18 LYS C C 13 175.169 0.000 . 1 . . . A 95 LYS C . 19939 1 178 . 1 1 18 18 LYS CA C 13 54.736 0.023 . 1 . . . A 95 LYS CA . 19939 1 179 . 1 1 18 18 LYS CB C 13 36.190 0.027 . 1 . . . A 95 LYS CB . 19939 1 180 . 1 1 18 18 LYS CG C 13 25.301 0.033 . 1 . . . A 95 LYS CG . 19939 1 181 . 1 1 18 18 LYS CD C 13 28.944 0.000 . 1 . . . A 95 LYS CD . 19939 1 182 . 1 1 18 18 LYS CE C 13 42.212 0.000 . 1 . . . A 95 LYS CE . 19939 1 183 . 1 1 18 18 LYS N N 15 128.357 0.053 . 1 . . . A 95 LYS N . 19939 1 184 . 1 1 19 19 GLN H H 1 8.943 0.011 . 1 . . . A 96 GLN H . 19939 1 185 . 1 1 19 19 GLN HA H 1 4.470 0.015 . 1 . . . A 96 GLN HA . 19939 1 186 . 1 1 19 19 GLN HB3 H 1 1.831 0.006 . 1 . . . A 96 GLN HB3 . 19939 1 187 . 1 1 19 19 GLN HG2 H 1 1.187 0.006 . 2 . . . A 96 GLN HG2 . 19939 1 188 . 1 1 19 19 GLN HG3 H 1 1.990 0.007 . 2 . . . A 96 GLN HG3 . 19939 1 189 . 1 1 19 19 GLN HE21 H 1 6.833 0.002 . 1 . . . A 96 GLN HE21 . 19939 1 190 . 1 1 19 19 GLN HE22 H 1 7.169 0.004 . 1 . . . A 96 GLN HE22 . 19939 1 191 . 1 1 19 19 GLN C C 13 175.665 0.000 . 1 . . . A 96 GLN C . 19939 1 192 . 1 1 19 19 GLN CA C 13 54.807 0.028 . 1 . . . A 96 GLN CA . 19939 1 193 . 1 1 19 19 GLN CB C 13 30.119 0.054 . 1 . . . A 96 GLN CB . 19939 1 194 . 1 1 19 19 GLN CG C 13 33.467 0.072 . 1 . . . A 96 GLN CG . 19939 1 195 . 1 1 19 19 GLN N N 15 128.341 0.065 . 1 . . . A 96 GLN N . 19939 1 196 . 1 1 19 19 GLN NE2 N 15 112.486 0.071 . 1 . . . A 96 GLN NE2 . 19939 1 197 . 1 1 20 20 ARG H H 1 9.117 0.005 . 1 . . . A 97 ARG H . 19939 1 198 . 1 1 20 20 ARG HA H 1 4.439 0.008 . 1 . . . A 97 ARG HA . 19939 1 199 . 1 1 20 20 ARG HB2 H 1 1.836 0.007 . 2 . . . A 97 ARG HB2 . 19939 1 200 . 1 1 20 20 ARG HB3 H 1 1.847 0.012 . 2 . . . A 97 ARG HB3 . 19939 1 201 . 1 1 20 20 ARG HG3 H 1 1.624 0.019 . 1 . . . A 97 ARG HG3 . 19939 1 202 . 1 1 20 20 ARG HD2 H 1 2.831 0.007 . 2 . . . A 97 ARG HD2 . 19939 1 203 . 1 1 20 20 ARG HD3 H 1 3.002 0.012 . 2 . . . A 97 ARG HD3 . 19939 1 204 . 1 1 20 20 ARG HE H 1 9.596 0.005 . 1 . . . A 97 ARG HE . 19939 1 205 . 1 1 20 20 ARG C C 13 178.214 0.000 . 1 . . . A 97 ARG C . 19939 1 206 . 1 1 20 20 ARG CA C 13 57.719 0.038 . 1 . . . A 97 ARG CA . 19939 1 207 . 1 1 20 20 ARG CB C 13 30.325 0.069 . 1 . . . A 97 ARG CB . 19939 1 208 . 1 1 20 20 ARG CG C 13 26.965 0.023 . 1 . . . A 97 ARG CG . 19939 1 209 . 1 1 20 20 ARG CD C 13 44.377 0.046 . 1 . . . A 97 ARG CD . 19939 1 210 . 1 1 20 20 ARG N N 15 127.147 0.033 . 1 . . . A 97 ARG N . 19939 1 211 . 1 1 20 20 ARG NE N 15 84.100 0.046 . 1 . . . A 97 ARG NE . 19939 1 212 . 1 1 21 21 LEU H H 1 9.054 0.006 . 1 . . . A 98 LEU H . 19939 1 213 . 1 1 21 21 LEU HA H 1 4.342 0.008 . 1 . . . A 98 LEU HA . 19939 1 214 . 1 1 21 21 LEU HB2 H 1 1.457 0.007 . 2 . . . A 98 LEU HB2 . 19939 1 215 . 1 1 21 21 LEU HB3 H 1 0.954 0.012 . 2 . . . A 98 LEU HB3 . 19939 1 216 . 1 1 21 21 LEU HG H 1 0.900 0.008 . 1 . . . A 98 LEU HG . 19939 1 217 . 1 1 21 21 LEU HD11 H 1 0.679 0.008 . 1 . . . A 98 LEU HD11 . 19939 1 218 . 1 1 21 21 LEU HD12 H 1 0.679 0.008 . 1 . . . A 98 LEU HD12 . 19939 1 219 . 1 1 21 21 LEU HD13 H 1 0.679 0.008 . 1 . . . A 98 LEU HD13 . 19939 1 220 . 1 1 21 21 LEU C C 13 176.647 0.000 . 1 . . . A 98 LEU C . 19939 1 221 . 1 1 21 21 LEU CA C 13 55.683 0.042 . 1 . . . A 98 LEU CA . 19939 1 222 . 1 1 21 21 LEU CB C 13 44.063 0.021 . 1 . . . A 98 LEU CB . 19939 1 223 . 1 1 21 21 LEU CG C 13 25.094 0.028 . 1 . . . A 98 LEU CG . 19939 1 224 . 1 1 21 21 LEU CD1 C 13 22.496 0.019 . 1 . . . A 98 LEU CD1 . 19939 1 225 . 1 1 21 21 LEU N N 15 125.934 0.018 . 1 . . . A 98 LEU N . 19939 1 226 . 1 1 22 22 PHE H H 1 8.245 0.004 . 1 . . . A 99 PHE H . 19939 1 227 . 1 1 22 22 PHE HA H 1 4.951 0.006 . 1 . . . A 99 PHE HA . 19939 1 228 . 1 1 22 22 PHE HB2 H 1 3.226 0.007 . 2 . . . A 99 PHE HB2 . 19939 1 229 . 1 1 22 22 PHE HB3 H 1 3.001 0.009 . 2 . . . A 99 PHE HB3 . 19939 1 230 . 1 1 22 22 PHE HD1 H 1 7.336 0.018 . 3 . . . A 99 PHE HD1 . 19939 1 231 . 1 1 22 22 PHE HD2 H 1 7.336 0.018 . 3 . . . A 99 PHE HD2 . 19939 1 232 . 1 1 22 22 PHE C C 13 173.854 0.000 . 1 . . . A 99 PHE C . 19939 1 233 . 1 1 22 22 PHE CA C 13 56.704 0.049 . 1 . . . A 99 PHE CA . 19939 1 234 . 1 1 22 22 PHE CB C 13 42.755 0.023 . 1 . . . A 99 PHE CB . 19939 1 235 . 1 1 22 22 PHE CD1 C 13 132.583 0.031 . 3 . . . A 99 PHE CD1 . 19939 1 236 . 1 1 22 22 PHE CD2 C 13 132.583 0.031 . 3 . . . A 99 PHE CD2 . 19939 1 237 . 1 1 22 22 PHE N N 15 119.325 0.037 . 1 . . . A 99 PHE N . 19939 1 238 . 1 1 23 23 GLY H H 1 8.111 0.002 . 1 . . . A 100 GLY H . 19939 1 239 . 1 1 23 23 GLY HA2 H 1 3.760 0.008 . 2 . . . A 100 GLY HA2 . 19939 1 240 . 1 1 23 23 GLY HA3 H 1 4.541 0.011 . 2 . . . A 100 GLY HA3 . 19939 1 241 . 1 1 23 23 GLY C C 13 176.173 0.000 . 1 . . . A 100 GLY C . 19939 1 242 . 1 1 23 23 GLY CA C 13 44.124 0.038 . 1 . . . A 100 GLY CA . 19939 1 243 . 1 1 23 23 GLY N N 15 104.714 0.021 . 1 . . . A 100 GLY N . 19939 1 244 . 1 1 24 24 LYS H H 1 9.134 0.003 . 1 . . . A 101 LYS H . 19939 1 245 . 1 1 24 24 LYS HA H 1 4.112 0.006 . 1 . . . A 101 LYS HA . 19939 1 246 . 1 1 24 24 LYS HB3 H 1 2.000 0.011 . 1 . . . A 101 LYS HB3 . 19939 1 247 . 1 1 24 24 LYS HG2 H 1 1.595 0.010 . 2 . . . A 101 LYS HG2 . 19939 1 248 . 1 1 24 24 LYS HG3 H 1 1.663 0.013 . 2 . . . A 101 LYS HG3 . 19939 1 249 . 1 1 24 24 LYS HD3 H 1 1.821 0.013 . 1 . . . A 101 LYS HD3 . 19939 1 250 . 1 1 24 24 LYS HE3 H 1 3.079 0.013 . 1 . . . A 101 LYS HE3 . 19939 1 251 . 1 1 24 24 LYS C C 13 179.615 0.000 . 1 . . . A 101 LYS C . 19939 1 252 . 1 1 24 24 LYS CA C 13 59.670 0.037 . 1 . . . A 101 LYS CA . 19939 1 253 . 1 1 24 24 LYS CB C 13 32.774 0.026 . 1 . . . A 101 LYS CB . 19939 1 254 . 1 1 24 24 LYS CG C 13 25.351 0.019 . 1 . . . A 101 LYS CG . 19939 1 255 . 1 1 24 24 LYS CD C 13 29.842 0.034 . 1 . . . A 101 LYS CD . 19939 1 256 . 1 1 24 24 LYS CE C 13 41.760 0.000 . 1 . . . A 101 LYS CE . 19939 1 257 . 1 1 24 24 LYS N N 15 122.597 0.016 . 1 . . . A 101 LYS N . 19939 1 258 . 1 1 25 25 THR H H 1 8.982 0.011 . 1 . . . A 102 THR H . 19939 1 259 . 1 1 25 25 THR HA H 1 4.339 0.005 . 1 . . . A 102 THR HA . 19939 1 260 . 1 1 25 25 THR HB H 1 4.462 0.011 . 1 . . . A 102 THR HB . 19939 1 261 . 1 1 25 25 THR HG21 H 1 1.374 0.014 . 1 . . . A 102 THR HG21 . 19939 1 262 . 1 1 25 25 THR HG22 H 1 1.374 0.014 . 1 . . . A 102 THR HG22 . 19939 1 263 . 1 1 25 25 THR HG23 H 1 1.374 0.014 . 1 . . . A 102 THR HG23 . 19939 1 264 . 1 1 25 25 THR C C 13 172.966 0.000 . 1 . . . A 102 THR C . 19939 1 265 . 1 1 25 25 THR CA C 13 61.304 0.039 . 1 . . . A 102 THR CA . 19939 1 266 . 1 1 25 25 THR CB C 13 68.948 0.064 . 1 . . . A 102 THR CB . 19939 1 267 . 1 1 25 25 THR CG2 C 13 21.657 0.069 . 1 . . . A 102 THR CG2 . 19939 1 268 . 1 1 25 25 THR N N 15 108.650 0.022 . 1 . . . A 102 THR N . 19939 1 269 . 1 1 26 26 ALA H H 1 6.932 0.005 . 1 . . . A 103 ALA H . 19939 1 270 . 1 1 26 26 ALA HA H 1 3.367 0.008 . 1 . . . A 103 ALA HA . 19939 1 271 . 1 1 26 26 ALA HB1 H 1 1.066 0.007 . 1 . . . A 103 ALA HB1 . 19939 1 272 . 1 1 26 26 ALA HB2 H 1 1.066 0.007 . 1 . . . A 103 ALA HB2 . 19939 1 273 . 1 1 26 26 ALA HB3 H 1 1.066 0.007 . 1 . . . A 103 ALA HB3 . 19939 1 274 . 1 1 26 26 ALA C C 13 178.082 0.000 . 1 . . . A 103 ALA C . 19939 1 275 . 1 1 26 26 ALA CA C 13 54.115 0.021 . 1 . . . A 103 ALA CA . 19939 1 276 . 1 1 26 26 ALA CB C 13 17.941 0.027 . 1 . . . A 103 ALA CB . 19939 1 277 . 1 1 26 26 ALA N N 15 123.171 0.023 . 1 . . . A 103 ALA N . 19939 1 278 . 1 1 27 27 GLY H H 1 8.545 0.003 . 1 . . . A 104 GLY H . 19939 1 279 . 1 1 27 27 GLY HA2 H 1 4.482 0.014 . 2 . . . A 104 GLY HA2 . 19939 1 280 . 1 1 27 27 GLY HA3 H 1 3.418 0.014 . 2 . . . A 104 GLY HA3 . 19939 1 281 . 1 1 27 27 GLY C C 13 175.274 0.000 . 1 . . . A 104 GLY C . 19939 1 282 . 1 1 27 27 GLY CA C 13 44.484 0.029 . 1 . . . A 104 GLY CA . 19939 1 283 . 1 1 27 27 GLY N N 15 111.443 0.032 . 1 . . . A 104 GLY N . 19939 1 284 . 1 1 28 28 ARG H H 1 7.646 0.004 . 1 . . . A 105 ARG H . 19939 1 285 . 1 1 28 28 ARG HA H 1 4.417 0.008 . 1 . . . A 105 ARG HA . 19939 1 286 . 1 1 28 28 ARG HB2 H 1 1.916 0.004 . 2 . . . A 105 ARG HB2 . 19939 1 287 . 1 1 28 28 ARG HB3 H 1 1.969 0.010 . 2 . . . A 105 ARG HB3 . 19939 1 288 . 1 1 28 28 ARG HG2 H 1 1.903 0.004 . 2 . . . A 105 ARG HG2 . 19939 1 289 . 1 1 28 28 ARG HG3 H 1 1.803 0.002 . 2 . . . A 105 ARG HG3 . 19939 1 290 . 1 1 28 28 ARG HD2 H 1 3.064 0.006 . 2 . . . A 105 ARG HD2 . 19939 1 291 . 1 1 28 28 ARG HD3 H 1 3.216 0.002 . 2 . . . A 105 ARG HD3 . 19939 1 292 . 1 1 28 28 ARG HE H 1 6.977 0.008 . 1 . . . A 105 ARG HE . 19939 1 293 . 1 1 28 28 ARG C C 13 174.184 0.000 . 1 . . . A 105 ARG C . 19939 1 294 . 1 1 28 28 ARG CA C 13 56.744 0.047 . 1 . . . A 105 ARG CA . 19939 1 295 . 1 1 28 28 ARG CB C 13 30.741 0.069 . 1 . . . A 105 ARG CB . 19939 1 296 . 1 1 28 28 ARG CG C 13 26.793 0.060 . 1 . . . A 105 ARG CG . 19939 1 297 . 1 1 28 28 ARG CD C 13 43.207 0.035 . 1 . . . A 105 ARG CD . 19939 1 298 . 1 1 28 28 ARG N N 15 119.647 0.055 . 1 . . . A 105 ARG N . 19939 1 299 . 1 1 28 28 ARG NE N 15 82.056 0.056 . 1 . . . A 105 ARG NE . 19939 1 300 . 1 1 29 29 PHE H H 1 8.745 0.003 . 1 . . . A 106 PHE H . 19939 1 301 . 1 1 29 29 PHE HA H 1 5.423 0.009 . 1 . . . A 106 PHE HA . 19939 1 302 . 1 1 29 29 PHE HB2 H 1 2.899 0.008 . 2 . . . A 106 PHE HB2 . 19939 1 303 . 1 1 29 29 PHE HB3 H 1 2.753 0.013 . 2 . . . A 106 PHE HB3 . 19939 1 304 . 1 1 29 29 PHE HD1 H 1 7.149 0.005 . 3 . . . A 106 PHE HD1 . 19939 1 305 . 1 1 29 29 PHE HD2 H 1 7.149 0.005 . 3 . . . A 106 PHE HD2 . 19939 1 306 . 1 1 29 29 PHE C C 13 175.443 0.000 . 1 . . . A 106 PHE C . 19939 1 307 . 1 1 29 29 PHE CA C 13 57.188 0.074 . 1 . . . A 106 PHE CA . 19939 1 308 . 1 1 29 29 PHE CB C 13 42.528 0.051 . 1 . . . A 106 PHE CB . 19939 1 309 . 1 1 29 29 PHE N N 15 117.619 0.016 . 1 . . . A 106 PHE N . 19939 1 310 . 1 1 30 30 ASP H H 1 8.858 0.007 . 1 . . . A 107 ASP H . 19939 1 311 . 1 1 30 30 ASP HA H 1 5.178 0.013 . 1 . . . A 107 ASP HA . 19939 1 312 . 1 1 30 30 ASP HB2 H 1 2.461 0.010 . 2 . . . A 107 ASP HB2 . 19939 1 313 . 1 1 30 30 ASP HB3 H 1 2.521 0.000 . 2 . . . A 107 ASP HB3 . 19939 1 314 . 1 1 30 30 ASP C C 13 173.615 0.000 . 1 . . . A 107 ASP C . 19939 1 315 . 1 1 30 30 ASP CA C 13 53.703 0.085 . 1 . . . A 107 ASP CA . 19939 1 316 . 1 1 30 30 ASP CB C 13 45.290 0.000 . 1 . . . A 107 ASP CB . 19939 1 317 . 1 1 30 30 ASP N N 15 119.340 0.033 . 1 . . . A 107 ASP N . 19939 1 318 . 1 1 31 31 VAL H H 1 8.550 0.005 . 1 . . . A 108 VAL H . 19939 1 319 . 1 1 31 31 VAL HA H 1 4.913 0.014 . 1 . . . A 108 VAL HA . 19939 1 320 . 1 1 31 31 VAL HB H 1 1.971 0.008 . 1 . . . A 108 VAL HB . 19939 1 321 . 1 1 31 31 VAL HG11 H 1 0.838 0.010 . 2 . . . A 108 VAL HG11 . 19939 1 322 . 1 1 31 31 VAL HG12 H 1 0.838 0.010 . 2 . . . A 108 VAL HG12 . 19939 1 323 . 1 1 31 31 VAL HG13 H 1 0.838 0.010 . 2 . . . A 108 VAL HG13 . 19939 1 324 . 1 1 31 31 VAL HG21 H 1 0.533 0.008 . 2 . . . A 108 VAL HG21 . 19939 1 325 . 1 1 31 31 VAL HG22 H 1 0.533 0.008 . 2 . . . A 108 VAL HG22 . 19939 1 326 . 1 1 31 31 VAL HG23 H 1 0.533 0.008 . 2 . . . A 108 VAL HG23 . 19939 1 327 . 1 1 31 31 VAL C C 13 174.762 0.000 . 1 . . . A 108 VAL C . 19939 1 328 . 1 1 31 31 VAL CA C 13 60.832 0.016 . 1 . . . A 108 VAL CA . 19939 1 329 . 1 1 31 31 VAL CB C 13 33.939 0.022 . 1 . . . A 108 VAL CB . 19939 1 330 . 1 1 31 31 VAL CG1 C 13 22.444 0.006 . 2 . . . A 108 VAL CG1 . 19939 1 331 . 1 1 31 31 VAL CG2 C 13 21.783 0.010 . 2 . . . A 108 VAL CG2 . 19939 1 332 . 1 1 31 31 VAL N N 15 121.639 0.013 . 1 . . . A 108 VAL N . 19939 1 333 . 1 1 32 32 TYR H H 1 8.894 0.005 . 1 . . . A 109 TYR H . 19939 1 334 . 1 1 32 32 TYR HA H 1 5.419 0.015 . 1 . . . A 109 TYR HA . 19939 1 335 . 1 1 32 32 TYR HB2 H 1 2.899 0.000 . 2 . . . A 109 TYR HB2 . 19939 1 336 . 1 1 32 32 TYR HB3 H 1 3.018 0.021 . 2 . . . A 109 TYR HB3 . 19939 1 337 . 1 1 32 32 TYR HD1 H 1 6.891 0.018 . 3 . . . A 109 TYR HD1 . 19939 1 338 . 1 1 32 32 TYR HD2 H 1 6.891 0.018 . 3 . . . A 109 TYR HD2 . 19939 1 339 . 1 1 32 32 TYR HE1 H 1 6.657 0.008 . 3 . . . A 109 TYR HE1 . 19939 1 340 . 1 1 32 32 TYR HE2 H 1 6.657 0.008 . 3 . . . A 109 TYR HE2 . 19939 1 341 . 1 1 32 32 TYR C C 13 173.430 0.000 . 1 . . . A 109 TYR C . 19939 1 342 . 1 1 32 32 TYR CA C 13 55.460 0.079 . 1 . . . A 109 TYR CA . 19939 1 343 . 1 1 32 32 TYR CB C 13 42.041 0.000 . 1 . . . A 109 TYR CB . 19939 1 344 . 1 1 32 32 TYR CD1 C 13 133.359 0.044 . 3 . . . A 109 TYR CD1 . 19939 1 345 . 1 1 32 32 TYR CD2 C 13 133.359 0.044 . 3 . . . A 109 TYR CD2 . 19939 1 346 . 1 1 32 32 TYR CE1 C 13 118.026 0.020 . 3 . . . A 109 TYR CE1 . 19939 1 347 . 1 1 32 32 TYR CE2 C 13 118.026 0.020 . 3 . . . A 109 TYR CE2 . 19939 1 348 . 1 1 32 32 TYR N N 15 121.685 0.060 . 1 . . . A 109 TYR N . 19939 1 349 . 1 1 33 33 PHE H H 1 8.898 0.008 . 1 . . . A 110 PHE H . 19939 1 350 . 1 1 33 33 PHE HA H 1 5.845 0.009 . 1 . . . A 110 PHE HA . 19939 1 351 . 1 1 33 33 PHE HB2 H 1 2.985 0.014 . 2 . . . A 110 PHE HB2 . 19939 1 352 . 1 1 33 33 PHE HB3 H 1 3.443 0.011 . 2 . . . A 110 PHE HB3 . 19939 1 353 . 1 1 33 33 PHE C C 13 175.425 0.000 . 1 . . . A 110 PHE C . 19939 1 354 . 1 1 33 33 PHE CA C 13 56.697 0.046 . 1 . . . A 110 PHE CA . 19939 1 355 . 1 1 33 33 PHE CB C 13 44.118 0.052 . 1 . . . A 110 PHE CB . 19939 1 356 . 1 1 33 33 PHE N N 15 117.355 0.036 . 1 . . . A 110 PHE N . 19939 1 357 . 1 1 34 34 ILE H H 1 9.660 0.009 . 1 . . . A 111 ILE H . 19939 1 358 . 1 1 34 34 ILE HA H 1 5.230 0.009 . 1 . . . A 111 ILE HA . 19939 1 359 . 1 1 34 34 ILE HB H 1 1.830 0.011 . 1 . . . A 111 ILE HB . 19939 1 360 . 1 1 34 34 ILE HG12 H 1 1.575 0.014 . 2 . . . A 111 ILE HG12 . 19939 1 361 . 1 1 34 34 ILE HG13 H 1 1.052 0.012 . 2 . . . A 111 ILE HG13 . 19939 1 362 . 1 1 34 34 ILE HG21 H 1 0.953 0.011 . 1 . . . A 111 ILE HG21 . 19939 1 363 . 1 1 34 34 ILE HG22 H 1 0.953 0.011 . 1 . . . A 111 ILE HG22 . 19939 1 364 . 1 1 34 34 ILE HG23 H 1 0.953 0.011 . 1 . . . A 111 ILE HG23 . 19939 1 365 . 1 1 34 34 ILE HD11 H 1 0.874 0.014 . 1 . . . A 111 ILE HD11 . 19939 1 366 . 1 1 34 34 ILE HD12 H 1 0.874 0.014 . 1 . . . A 111 ILE HD12 . 19939 1 367 . 1 1 34 34 ILE HD13 H 1 0.874 0.014 . 1 . . . A 111 ILE HD13 . 19939 1 368 . 1 1 34 34 ILE C C 13 176.355 0.000 . 1 . . . A 111 ILE C . 19939 1 369 . 1 1 34 34 ILE CA C 13 59.979 0.079 . 1 . . . A 111 ILE CA . 19939 1 370 . 1 1 34 34 ILE CB C 13 39.901 0.025 . 1 . . . A 111 ILE CB . 19939 1 371 . 1 1 34 34 ILE CG1 C 13 27.927 0.038 . 1 . . . A 111 ILE CG1 . 19939 1 372 . 1 1 34 34 ILE CG2 C 13 17.643 0.037 . 1 . . . A 111 ILE CG2 . 19939 1 373 . 1 1 34 34 ILE CD1 C 13 13.648 0.000 . 1 . . . A 111 ILE CD1 . 19939 1 374 . 1 1 34 34 ILE N N 15 121.807 0.017 . 1 . . . A 111 ILE N . 19939 1 375 . 1 1 35 35 SER H H 1 9.416 0.006 . 1 . . . A 112 SER H . 19939 1 376 . 1 1 35 35 SER HA H 1 3.051 0.011 . 1 . . . A 112 SER HA . 19939 1 377 . 1 1 35 35 SER HB2 H 1 3.253 0.009 . 2 . . . A 112 SER HB2 . 19939 1 378 . 1 1 35 35 SER HB3 H 1 3.428 0.006 . 2 . . . A 112 SER HB3 . 19939 1 379 . 1 1 35 35 SER CA C 13 56.697 0.073 . 1 . . . A 112 SER CA . 19939 1 380 . 1 1 35 35 SER CB C 13 63.153 0.064 . 1 . . . A 112 SER CB . 19939 1 381 . 1 1 35 35 SER N N 15 126.063 0.027 . 1 . . . A 112 SER N . 19939 1 382 . 1 1 36 36 PRO HA H 1 4.259 0.006 . 1 . . . A 113 PRO HA . 19939 1 383 . 1 1 36 36 PRO HB2 H 1 1.772 0.012 . 2 . . . A 113 PRO HB2 . 19939 1 384 . 1 1 36 36 PRO HB3 H 1 2.391 0.013 . 2 . . . A 113 PRO HB3 . 19939 1 385 . 1 1 36 36 PRO HG2 H 1 2.006 0.011 . 2 . . . A 113 PRO HG2 . 19939 1 386 . 1 1 36 36 PRO HG3 H 1 1.649 0.015 . 2 . . . A 113 PRO HG3 . 19939 1 387 . 1 1 36 36 PRO HD2 H 1 1.608 0.008 . 2 . . . A 113 PRO HD2 . 19939 1 388 . 1 1 36 36 PRO HD3 H 1 2.900 0.007 . 2 . . . A 113 PRO HD3 . 19939 1 389 . 1 1 36 36 PRO C C 13 177.214 0.000 . 1 . . . A 113 PRO C . 19939 1 390 . 1 1 36 36 PRO CA C 13 64.914 0.058 . 1 . . . A 113 PRO CA . 19939 1 391 . 1 1 36 36 PRO CB C 13 31.428 0.002 . 1 . . . A 113 PRO CB . 19939 1 392 . 1 1 36 36 PRO CG C 13 27.495 0.037 . 1 . . . A 113 PRO CG . 19939 1 393 . 1 1 36 36 PRO CD C 13 49.052 0.062 . 1 . . . A 113 PRO CD . 19939 1 394 . 1 1 37 37 GLN H H 1 7.175 0.008 . 1 . . . A 114 GLN H . 19939 1 395 . 1 1 37 37 GLN HA H 1 4.383 0.004 . 1 . . . A 114 GLN HA . 19939 1 396 . 1 1 37 37 GLN HB2 H 1 1.807 0.014 . 2 . . . A 114 GLN HB2 . 19939 1 397 . 1 1 37 37 GLN HB3 H 1 2.257 0.011 . 2 . . . A 114 GLN HB3 . 19939 1 398 . 1 1 37 37 GLN HG2 H 1 2.359 0.010 . 2 . . . A 114 GLN HG2 . 19939 1 399 . 1 1 37 37 GLN HG3 H 1 2.455 0.013 . 2 . . . A 114 GLN HG3 . 19939 1 400 . 1 1 37 37 GLN HE21 H 1 6.995 0.004 . 1 . . . A 114 GLN HE21 . 19939 1 401 . 1 1 37 37 GLN HE22 H 1 7.656 0.009 . 1 . . . A 114 GLN HE22 . 19939 1 402 . 1 1 37 37 GLN C C 13 175.990 0.000 . 1 . . . A 114 GLN C . 19939 1 403 . 1 1 37 37 GLN CA C 13 55.814 0.032 . 1 . . . A 114 GLN CA . 19939 1 404 . 1 1 37 37 GLN CB C 13 28.649 0.052 . 1 . . . A 114 GLN CB . 19939 1 405 . 1 1 37 37 GLN CG C 13 34.588 0.029 . 1 . . . A 114 GLN CG . 19939 1 406 . 1 1 37 37 GLN N N 15 112.298 0.054 . 1 . . . A 114 GLN N . 19939 1 407 . 1 1 37 37 GLN NE2 N 15 113.166 0.039 . 1 . . . A 114 GLN NE2 . 19939 1 408 . 1 1 38 38 GLY H H 1 8.150 0.007 . 1 . . . A 115 GLY H . 19939 1 409 . 1 1 38 38 GLY HA2 H 1 3.428 0.012 . 2 . . . A 115 GLY HA2 . 19939 1 410 . 1 1 38 38 GLY HA3 H 1 4.156 0.007 . 2 . . . A 115 GLY HA3 . 19939 1 411 . 1 1 38 38 GLY C C 13 174.162 0.000 . 1 . . . A 115 GLY C . 19939 1 412 . 1 1 38 38 GLY CA C 13 45.319 0.013 . 1 . . . A 115 GLY CA . 19939 1 413 . 1 1 38 38 GLY N N 15 108.911 0.021 . 1 . . . A 115 GLY N . 19939 1 414 . 1 1 39 39 LEU H H 1 7.166 0.012 . 1 . . . A 116 LEU H . 19939 1 415 . 1 1 39 39 LEU HA H 1 4.182 0.009 . 1 . . . A 116 LEU HA . 19939 1 416 . 1 1 39 39 LEU HB2 H 1 1.081 0.013 . 2 . . . A 116 LEU HB2 . 19939 1 417 . 1 1 39 39 LEU HB3 H 1 1.424 0.008 . 2 . . . A 116 LEU HB3 . 19939 1 418 . 1 1 39 39 LEU HG H 1 1.289 0.007 . 1 . . . A 116 LEU HG . 19939 1 419 . 1 1 39 39 LEU HD11 H 1 0.745 0.001 . 2 . . . A 116 LEU HD11 . 19939 1 420 . 1 1 39 39 LEU HD12 H 1 0.745 0.001 . 2 . . . A 116 LEU HD12 . 19939 1 421 . 1 1 39 39 LEU HD13 H 1 0.745 0.001 . 2 . . . A 116 LEU HD13 . 19939 1 422 . 1 1 39 39 LEU HD21 H 1 0.879 0.005 . 2 . . . A 116 LEU HD21 . 19939 1 423 . 1 1 39 39 LEU HD22 H 1 0.879 0.005 . 2 . . . A 116 LEU HD22 . 19939 1 424 . 1 1 39 39 LEU HD23 H 1 0.879 0.005 . 2 . . . A 116 LEU HD23 . 19939 1 425 . 1 1 39 39 LEU C C 13 175.187 0.000 . 1 . . . A 116 LEU C . 19939 1 426 . 1 1 39 39 LEU CA C 13 54.772 0.039 . 1 . . . A 116 LEU CA . 19939 1 427 . 1 1 39 39 LEU CB C 13 42.543 0.049 . 1 . . . A 116 LEU CB . 19939 1 428 . 1 1 39 39 LEU CG C 13 27.549 0.042 . 1 . . . A 116 LEU CG . 19939 1 429 . 1 1 39 39 LEU CD1 C 13 23.309 0.019 . 2 . . . A 116 LEU CD1 . 19939 1 430 . 1 1 39 39 LEU CD2 C 13 25.213 0.041 . 2 . . . A 116 LEU CD2 . 19939 1 431 . 1 1 39 39 LEU N N 15 121.038 0.028 . 1 . . . A 116 LEU N . 19939 1 432 . 1 1 40 40 LYS H H 1 8.238 0.004 . 1 . . . A 117 LYS H . 19939 1 433 . 1 1 40 40 LYS HA H 1 5.269 0.012 . 1 . . . A 117 LYS HA . 19939 1 434 . 1 1 40 40 LYS HB2 H 1 1.656 0.005 . 2 . . . A 117 LYS HB2 . 19939 1 435 . 1 1 40 40 LYS HB3 H 1 1.517 0.018 . 2 . . . A 117 LYS HB3 . 19939 1 436 . 1 1 40 40 LYS HG2 H 1 1.226 0.010 . 2 . . . A 117 LYS HG2 . 19939 1 437 . 1 1 40 40 LYS HG3 H 1 1.417 0.013 . 2 . . . A 117 LYS HG3 . 19939 1 438 . 1 1 40 40 LYS HD2 H 1 1.557 0.015 . 2 . . . A 117 LYS HD2 . 19939 1 439 . 1 1 40 40 LYS HD3 H 1 1.404 0.005 . 2 . . . A 117 LYS HD3 . 19939 1 440 . 1 1 40 40 LYS HE3 H 1 2.735 0.008 . 1 . . . A 117 LYS HE3 . 19939 1 441 . 1 1 40 40 LYS C C 13 175.984 0.000 . 1 . . . A 117 LYS C . 19939 1 442 . 1 1 40 40 LYS CA C 13 55.433 0.032 . 1 . . . A 117 LYS CA . 19939 1 443 . 1 1 40 40 LYS CB C 13 34.563 0.063 . 1 . . . A 117 LYS CB . 19939 1 444 . 1 1 40 40 LYS CG C 13 26.136 0.067 . 1 . . . A 117 LYS CG . 19939 1 445 . 1 1 40 40 LYS CD C 13 29.485 0.030 . 1 . . . A 117 LYS CD . 19939 1 446 . 1 1 40 40 LYS CE C 13 41.729 0.062 . 1 . . . A 117 LYS CE . 19939 1 447 . 1 1 40 40 LYS N N 15 121.584 0.061 . 1 . . . A 117 LYS N . 19939 1 448 . 1 1 41 41 PHE H H 1 9.639 0.007 . 1 . . . A 118 PHE H . 19939 1 449 . 1 1 41 41 PHE HA H 1 4.912 0.007 . 1 . . . A 118 PHE HA . 19939 1 450 . 1 1 41 41 PHE HB2 H 1 3.087 0.013 . 2 . . . A 118 PHE HB2 . 19939 1 451 . 1 1 41 41 PHE HB3 H 1 3.272 0.015 . 2 . . . A 118 PHE HB3 . 19939 1 452 . 1 1 41 41 PHE HD1 H 1 7.249 0.000 . 3 . . . A 118 PHE HD1 . 19939 1 453 . 1 1 41 41 PHE HD2 H 1 7.249 0.000 . 3 . . . A 118 PHE HD2 . 19939 1 454 . 1 1 41 41 PHE C C 13 176.449 0.000 . 1 . . . A 118 PHE C . 19939 1 455 . 1 1 41 41 PHE CA C 13 58.006 0.032 . 1 . . . A 118 PHE CA . 19939 1 456 . 1 1 41 41 PHE CB C 13 42.968 0.050 . 1 . . . A 118 PHE CB . 19939 1 457 . 1 1 41 41 PHE N N 15 121.828 0.043 . 1 . . . A 118 PHE N . 19939 1 458 . 1 1 42 42 ARG H H 1 9.589 0.005 . 1 . . . A 119 ARG H . 19939 1 459 . 1 1 42 42 ARG HA H 1 5.111 0.010 . 1 . . . A 119 ARG HA . 19939 1 460 . 1 1 42 42 ARG HB2 H 1 2.120 0.015 . 2 . . . A 119 ARG HB2 . 19939 1 461 . 1 1 42 42 ARG HB3 H 1 2.011 0.012 . 2 . . . A 119 ARG HB3 . 19939 1 462 . 1 1 42 42 ARG HG3 H 1 1.569 0.013 . 1 . . . A 119 ARG HG3 . 19939 1 463 . 1 1 42 42 ARG HD2 H 1 3.146 0.021 . 1 . . . A 119 ARG HD2 . 19939 1 464 . 1 1 42 42 ARG HE H 1 7.122 0.006 . 1 . . . A 119 ARG HE . 19939 1 465 . 1 1 42 42 ARG C C 13 174.704 0.000 . 1 . . . A 119 ARG C . 19939 1 466 . 1 1 42 42 ARG CA C 13 55.171 0.096 . 1 . . . A 119 ARG CA . 19939 1 467 . 1 1 42 42 ARG CB C 13 31.820 0.013 . 1 . . . A 119 ARG CB . 19939 1 468 . 1 1 42 42 ARG CG C 13 27.429 0.076 . 1 . . . A 119 ARG CG . 19939 1 469 . 1 1 42 42 ARG CD C 13 43.952 0.060 . 1 . . . A 119 ARG CD . 19939 1 470 . 1 1 42 42 ARG N N 15 119.546 0.061 . 1 . . . A 119 ARG N . 19939 1 471 . 1 1 42 42 ARG NE N 15 83.081 0.040 . 1 . . . A 119 ARG NE . 19939 1 472 . 1 1 43 43 SER H H 1 7.625 0.002 . 1 . . . A 120 SER H . 19939 1 473 . 1 1 43 43 SER HA H 1 4.341 0.004 . 1 . . . A 120 SER HA . 19939 1 474 . 1 1 43 43 SER HB2 H 1 3.439 0.000 . 2 . . . A 120 SER HB2 . 19939 1 475 . 1 1 43 43 SER HB3 H 1 3.942 0.017 . 2 . . . A 120 SER HB3 . 19939 1 476 . 1 1 43 43 SER C C 13 172.793 0.000 . 1 . . . A 120 SER C . 19939 1 477 . 1 1 43 43 SER CA C 13 56.032 0.000 . 1 . . . A 120 SER CA . 19939 1 478 . 1 1 43 43 SER CB C 13 66.492 0.000 . 1 . . . A 120 SER CB . 19939 1 479 . 1 1 43 43 SER N N 15 110.737 0.037 . 1 . . . A 120 SER N . 19939 1 480 . 1 1 44 44 LYS H H 1 8.816 0.006 . 1 . . . A 121 LYS H . 19939 1 481 . 1 1 44 44 LYS HA H 1 3.634 0.005 . 1 . . . A 121 LYS HA . 19939 1 482 . 1 1 44 44 LYS HB2 H 1 1.799 0.016 . 2 . . . A 121 LYS HB2 . 19939 1 483 . 1 1 44 44 LYS HB3 H 1 1.621 0.010 . 2 . . . A 121 LYS HB3 . 19939 1 484 . 1 1 44 44 LYS HG2 H 1 1.388 0.009 . 2 . . . A 121 LYS HG2 . 19939 1 485 . 1 1 44 44 LYS HG3 H 1 1.446 0.000 . 2 . . . A 121 LYS HG3 . 19939 1 486 . 1 1 44 44 LYS HD3 H 1 1.773 0.000 . 1 . . . A 121 LYS HD3 . 19939 1 487 . 1 1 44 44 LYS C C 13 178.826 0.000 . 1 . . . A 121 LYS C . 19939 1 488 . 1 1 44 44 LYS CA C 13 59.635 0.034 . 1 . . . A 121 LYS CA . 19939 1 489 . 1 1 44 44 LYS CB C 13 31.154 0.024 . 1 . . . A 121 LYS CB . 19939 1 490 . 1 1 44 44 LYS CG C 13 25.056 0.084 . 1 . . . A 121 LYS CG . 19939 1 491 . 1 1 44 44 LYS CD C 13 29.216 0.000 . 1 . . . A 121 LYS CD . 19939 1 492 . 1 1 44 44 LYS N N 15 125.451 0.045 . 1 . . . A 121 LYS N . 19939 1 493 . 1 1 45 45 SER H H 1 8.834 0.005 . 1 . . . A 122 SER H . 19939 1 494 . 1 1 45 45 SER HA H 1 4.136 0.008 . 1 . . . A 122 SER HA . 19939 1 495 . 1 1 45 45 SER HB3 H 1 3.921 0.004 . 1 . . . A 122 SER HB3 . 19939 1 496 . 1 1 45 45 SER C C 13 177.427 0.000 . 1 . . . A 122 SER C . 19939 1 497 . 1 1 45 45 SER CA C 13 61.492 0.105 . 1 . . . A 122 SER CA . 19939 1 498 . 1 1 45 45 SER CB C 13 62.342 0.000 . 1 . . . A 122 SER CB . 19939 1 499 . 1 1 45 45 SER N N 15 115.374 0.037 . 1 . . . A 122 SER N . 19939 1 500 . 1 1 46 46 SER H H 1 8.043 0.005 . 1 . . . A 123 SER H . 19939 1 501 . 1 1 46 46 SER HA H 1 4.418 0.006 . 1 . . . A 123 SER HA . 19939 1 502 . 1 1 46 46 SER HB2 H 1 4.232 0.011 . 2 . . . A 123 SER HB2 . 19939 1 503 . 1 1 46 46 SER HB3 H 1 4.199 0.011 . 2 . . . A 123 SER HB3 . 19939 1 504 . 1 1 46 46 SER C C 13 178.017 0.000 . 1 . . . A 123 SER C . 19939 1 505 . 1 1 46 46 SER CA C 13 61.540 0.052 . 1 . . . A 123 SER CA . 19939 1 506 . 1 1 46 46 SER CB C 13 62.967 0.074 . 1 . . . A 123 SER CB . 19939 1 507 . 1 1 46 46 SER N N 15 118.263 0.023 . 1 . . . A 123 SER N . 19939 1 508 . 1 1 47 47 LEU H H 1 7.686 0.006 . 1 . . . A 124 LEU H . 19939 1 509 . 1 1 47 47 LEU HA H 1 3.648 0.008 . 1 . . . A 124 LEU HA . 19939 1 510 . 1 1 47 47 LEU HB2 H 1 1.622 0.013 . 2 . . . A 124 LEU HB2 . 19939 1 511 . 1 1 47 47 LEU HB3 H 1 1.407 0.010 . 2 . . . A 124 LEU HB3 . 19939 1 512 . 1 1 47 47 LEU HG H 1 0.815 0.007 . 1 . . . A 124 LEU HG . 19939 1 513 . 1 1 47 47 LEU HD11 H 1 -0.357 0.009 . 2 . . . A 124 LEU HD11 . 19939 1 514 . 1 1 47 47 LEU HD12 H 1 -0.357 0.009 . 2 . . . A 124 LEU HD12 . 19939 1 515 . 1 1 47 47 LEU HD13 H 1 -0.357 0.009 . 2 . . . A 124 LEU HD13 . 19939 1 516 . 1 1 47 47 LEU HD21 H 1 -0.114 0.010 . 2 . . . A 124 LEU HD21 . 19939 1 517 . 1 1 47 47 LEU HD22 H 1 -0.114 0.010 . 2 . . . A 124 LEU HD22 . 19939 1 518 . 1 1 47 47 LEU HD23 H 1 -0.114 0.010 . 2 . . . A 124 LEU HD23 . 19939 1 519 . 1 1 47 47 LEU C C 13 177.987 0.000 . 1 . . . A 124 LEU C . 19939 1 520 . 1 1 47 47 LEU CA C 13 58.263 0.041 . 1 . . . A 124 LEU CA . 19939 1 521 . 1 1 47 47 LEU CB C 13 42.301 0.030 . 1 . . . A 124 LEU CB . 19939 1 522 . 1 1 47 47 LEU CG C 13 27.185 0.012 . 1 . . . A 124 LEU CG . 19939 1 523 . 1 1 47 47 LEU CD1 C 13 24.331 0.011 . 2 . . . A 124 LEU CD1 . 19939 1 524 . 1 1 47 47 LEU CD2 C 13 23.967 0.012 . 2 . . . A 124 LEU CD2 . 19939 1 525 . 1 1 47 47 LEU N N 15 126.780 0.023 . 1 . . . A 124 LEU N . 19939 1 526 . 1 1 48 48 ALA H H 1 8.912 0.009 . 1 . . . A 125 ALA H . 19939 1 527 . 1 1 48 48 ALA HA H 1 3.690 0.008 . 1 . . . A 125 ALA HA . 19939 1 528 . 1 1 48 48 ALA HB1 H 1 1.440 0.008 . 1 . . . A 125 ALA HB1 . 19939 1 529 . 1 1 48 48 ALA HB2 H 1 1.440 0.008 . 1 . . . A 125 ALA HB2 . 19939 1 530 . 1 1 48 48 ALA HB3 H 1 1.440 0.008 . 1 . . . A 125 ALA HB3 . 19939 1 531 . 1 1 48 48 ALA C C 13 180.032 0.000 . 1 . . . A 125 ALA C . 19939 1 532 . 1 1 48 48 ALA CA C 13 55.687 0.016 . 1 . . . A 125 ALA CA . 19939 1 533 . 1 1 48 48 ALA CB C 13 17.880 0.031 . 1 . . . A 125 ALA CB . 19939 1 534 . 1 1 48 48 ALA N N 15 121.665 0.040 . 1 . . . A 125 ALA N . 19939 1 535 . 1 1 49 49 ASN H H 1 7.963 0.004 . 1 . . . A 126 ASN H . 19939 1 536 . 1 1 49 49 ASN HA H 1 4.493 0.009 . 1 . . . A 126 ASN HA . 19939 1 537 . 1 1 49 49 ASN HB2 H 1 2.960 0.009 . 2 . . . A 126 ASN HB2 . 19939 1 538 . 1 1 49 49 ASN HB3 H 1 2.977 0.014 . 2 . . . A 126 ASN HB3 . 19939 1 539 . 1 1 49 49 ASN HD21 H 1 7.047 0.012 . 1 . . . A 126 ASN HD21 . 19939 1 540 . 1 1 49 49 ASN HD22 H 1 7.804 0.001 . 1 . . . A 126 ASN HD22 . 19939 1 541 . 1 1 49 49 ASN C C 13 177.174 0.000 . 1 . . . A 126 ASN C . 19939 1 542 . 1 1 49 49 ASN CA C 13 56.371 0.044 . 1 . . . A 126 ASN CA . 19939 1 543 . 1 1 49 49 ASN CB C 13 38.523 0.025 . 1 . . . A 126 ASN CB . 19939 1 544 . 1 1 49 49 ASN N N 15 115.720 0.026 . 1 . . . A 126 ASN N . 19939 1 545 . 1 1 49 49 ASN ND2 N 15 113.219 0.031 . 1 . . . A 126 ASN ND2 . 19939 1 546 . 1 1 50 50 TYR H H 1 7.746 0.009 . 1 . . . A 127 TYR H . 19939 1 547 . 1 1 50 50 TYR HA H 1 4.289 0.005 . 1 . . . A 127 TYR HA . 19939 1 548 . 1 1 50 50 TYR HB2 H 1 3.411 0.013 . 2 . . . A 127 TYR HB2 . 19939 1 549 . 1 1 50 50 TYR HB3 H 1 3.069 0.012 . 2 . . . A 127 TYR HB3 . 19939 1 550 . 1 1 50 50 TYR HD1 H 1 7.081 0.012 . 3 . . . A 127 TYR HD1 . 19939 1 551 . 1 1 50 50 TYR HD2 H 1 7.081 0.012 . 3 . . . A 127 TYR HD2 . 19939 1 552 . 1 1 50 50 TYR HE1 H 1 6.960 0.020 . 3 . . . A 127 TYR HE1 . 19939 1 553 . 1 1 50 50 TYR HE2 H 1 6.960 0.020 . 3 . . . A 127 TYR HE2 . 19939 1 554 . 1 1 50 50 TYR C C 13 177.895 0.000 . 1 . . . A 127 TYR C . 19939 1 555 . 1 1 50 50 TYR CA C 13 61.576 0.054 . 1 . . . A 127 TYR CA . 19939 1 556 . 1 1 50 50 TYR CB C 13 39.051 0.046 . 1 . . . A 127 TYR CB . 19939 1 557 . 1 1 50 50 TYR CD1 C 13 133.713 0.068 . 3 . . . A 127 TYR CD1 . 19939 1 558 . 1 1 50 50 TYR CD2 C 13 133.713 0.068 . 3 . . . A 127 TYR CD2 . 19939 1 559 . 1 1 50 50 TYR CE1 C 13 118.192 0.026 . 3 . . . A 127 TYR CE1 . 19939 1 560 . 1 1 50 50 TYR CE2 C 13 118.192 0.026 . 3 . . . A 127 TYR CE2 . 19939 1 561 . 1 1 50 50 TYR N N 15 121.605 0.022 . 1 . . . A 127 TYR N . 19939 1 562 . 1 1 51 51 LEU H H 1 8.600 0.003 . 1 . . . A 128 LEU H . 19939 1 563 . 1 1 51 51 LEU HA H 1 3.798 0.008 . 1 . . . A 128 LEU HA . 19939 1 564 . 1 1 51 51 LEU HB2 H 1 1.732 0.013 . 2 . . . A 128 LEU HB2 . 19939 1 565 . 1 1 51 51 LEU HB3 H 1 1.428 0.008 . 2 . . . A 128 LEU HB3 . 19939 1 566 . 1 1 51 51 LEU HG H 1 1.833 0.016 . 1 . . . A 128 LEU HG . 19939 1 567 . 1 1 51 51 LEU HD11 H 1 0.424 0.006 . 2 . . . A 128 LEU HD11 . 19939 1 568 . 1 1 51 51 LEU HD12 H 1 0.424 0.006 . 2 . . . A 128 LEU HD12 . 19939 1 569 . 1 1 51 51 LEU HD13 H 1 0.424 0.006 . 2 . . . A 128 LEU HD13 . 19939 1 570 . 1 1 51 51 LEU HD21 H 1 0.823 0.008 . 2 . . . A 128 LEU HD21 . 19939 1 571 . 1 1 51 51 LEU HD22 H 1 0.823 0.008 . 2 . . . A 128 LEU HD22 . 19939 1 572 . 1 1 51 51 LEU HD23 H 1 0.823 0.008 . 2 . . . A 128 LEU HD23 . 19939 1 573 . 1 1 51 51 LEU C C 13 179.418 0.000 . 1 . . . A 128 LEU C . 19939 1 574 . 1 1 51 51 LEU CA C 13 57.736 0.086 . 1 . . . A 128 LEU CA . 19939 1 575 . 1 1 51 51 LEU CB C 13 40.893 0.045 . 1 . . . A 128 LEU CB . 19939 1 576 . 1 1 51 51 LEU CG C 13 26.309 0.029 . 1 . . . A 128 LEU CG . 19939 1 577 . 1 1 51 51 LEU CD1 C 13 21.936 0.000 . 2 . . . A 128 LEU CD1 . 19939 1 578 . 1 1 51 51 LEU CD2 C 13 25.386 0.042 . 2 . . . A 128 LEU CD2 . 19939 1 579 . 1 1 51 51 LEU N N 15 119.365 0.031 . 1 . . . A 128 LEU N . 19939 1 580 . 1 1 52 52 HIS H H 1 8.041 0.003 . 1 . . . A 129 HIS H . 19939 1 581 . 1 1 52 52 HIS HA H 1 4.514 0.008 . 1 . . . A 129 HIS HA . 19939 1 582 . 1 1 52 52 HIS HB2 H 1 3.313 0.002 . 1 . . . A 129 HIS HB2 . 19939 1 583 . 1 1 52 52 HIS C C 13 178.014 0.000 . 1 . . . A 129 HIS C . 19939 1 584 . 1 1 52 52 HIS CA C 13 58.078 0.038 . 1 . . . A 129 HIS CA . 19939 1 585 . 1 1 52 52 HIS CB C 13 29.346 0.039 . 1 . . . A 129 HIS CB . 19939 1 586 . 1 1 52 52 HIS N N 15 115.982 0.014 . 1 . . . A 129 HIS N . 19939 1 587 . 1 1 53 53 LYS H H 1 8.136 0.005 . 1 . . . A 130 LYS H . 19939 1 588 . 1 1 53 53 LYS HA H 1 4.082 0.003 . 1 . . . A 130 LYS HA . 19939 1 589 . 1 1 53 53 LYS HB2 H 1 1.882 0.012 . 2 . . . A 130 LYS HB2 . 19939 1 590 . 1 1 53 53 LYS HB3 H 1 1.915 0.010 . 2 . . . A 130 LYS HB3 . 19939 1 591 . 1 1 53 53 LYS HG2 H 1 1.501 0.013 . 2 . . . A 130 LYS HG2 . 19939 1 592 . 1 1 53 53 LYS HG3 H 1 1.546 0.010 . 2 . . . A 130 LYS HG3 . 19939 1 593 . 1 1 53 53 LYS HD3 H 1 1.716 0.006 . 1 . . . A 130 LYS HD3 . 19939 1 594 . 1 1 53 53 LYS HE3 H 1 3.041 0.011 . 1 . . . A 130 LYS HE3 . 19939 1 595 . 1 1 53 53 LYS C C 13 177.320 0.000 . 1 . . . A 130 LYS C . 19939 1 596 . 1 1 53 53 LYS CA C 13 58.361 0.049 . 1 . . . A 130 LYS CA . 19939 1 597 . 1 1 53 53 LYS CB C 13 32.570 0.045 . 1 . . . A 130 LYS CB . 19939 1 598 . 1 1 53 53 LYS CG C 13 25.014 0.028 . 1 . . . A 130 LYS CG . 19939 1 599 . 1 1 53 53 LYS CD C 13 29.192 0.045 . 1 . . . A 130 LYS CD . 19939 1 600 . 1 1 53 53 LYS CE C 13 42.019 0.000 . 1 . . . A 130 LYS CE . 19939 1 601 . 1 1 53 53 LYS N N 15 119.804 0.037 . 1 . . . A 130 LYS N . 19939 1 602 . 1 1 54 54 ASN H H 1 7.663 0.004 . 1 . . . A 131 ASN H . 19939 1 603 . 1 1 54 54 ASN HA H 1 4.656 0.006 . 1 . . . A 131 ASN HA . 19939 1 604 . 1 1 54 54 ASN HB2 H 1 2.272 0.007 . 2 . . . A 131 ASN HB2 . 19939 1 605 . 1 1 54 54 ASN HB3 H 1 2.674 0.008 . 2 . . . A 131 ASN HB3 . 19939 1 606 . 1 1 54 54 ASN HD21 H 1 6.680 0.005 . 1 . . . A 131 ASN HD21 . 19939 1 607 . 1 1 54 54 ASN HD22 H 1 6.991 0.002 . 1 . . . A 131 ASN HD22 . 19939 1 608 . 1 1 54 54 ASN C C 13 175.335 0.000 . 1 . . . A 131 ASN C . 19939 1 609 . 1 1 54 54 ASN CA C 13 53.590 0.053 . 1 . . . A 131 ASN CA . 19939 1 610 . 1 1 54 54 ASN CB C 13 39.280 0.059 . 1 . . . A 131 ASN CB . 19939 1 611 . 1 1 54 54 ASN N N 15 115.918 0.025 . 1 . . . A 131 ASN N . 19939 1 612 . 1 1 54 54 ASN ND2 N 15 114.267 0.070 . 1 . . . A 131 ASN ND2 . 19939 1 613 . 1 1 55 55 GLY H H 1 7.854 0.004 . 1 . . . A 132 GLY H . 19939 1 614 . 1 1 55 55 GLY HA3 H 1 3.911 0.011 . 1 . . . A 132 GLY HA3 . 19939 1 615 . 1 1 55 55 GLY C C 13 174.647 0.000 . 1 . . . A 132 GLY C . 19939 1 616 . 1 1 55 55 GLY CA C 13 46.329 0.015 . 1 . . . A 132 GLY CA . 19939 1 617 . 1 1 55 55 GLY N N 15 108.472 0.029 . 1 . . . A 132 GLY N . 19939 1 618 . 1 1 56 56 GLU H H 1 8.142 0.007 . 1 . . . A 133 GLU H . 19939 1 619 . 1 1 56 56 GLU HA H 1 4.360 0.010 . 1 . . . A 133 GLU HA . 19939 1 620 . 1 1 56 56 GLU HB2 H 1 2.048 0.025 . 2 . . . A 133 GLU HB2 . 19939 1 621 . 1 1 56 56 GLU HB3 H 1 2.097 0.013 . 2 . . . A 133 GLU HB3 . 19939 1 622 . 1 1 56 56 GLU HG3 H 1 2.306 0.017 . 1 . . . A 133 GLU HG3 . 19939 1 623 . 1 1 56 56 GLU C C 13 177.324 0.000 . 1 . . . A 133 GLU C . 19939 1 624 . 1 1 56 56 GLU CA C 13 56.712 0.000 . 1 . . . A 133 GLU CA . 19939 1 625 . 1 1 56 56 GLU CB C 13 29.889 0.048 . 1 . . . A 133 GLU CB . 19939 1 626 . 1 1 56 56 GLU CG C 13 36.541 0.100 . 1 . . . A 133 GLU CG . 19939 1 627 . 1 1 56 56 GLU N N 15 120.028 0.057 . 1 . . . A 133 GLU N . 19939 1 628 . 1 1 57 57 THR H H 1 8.363 0.013 . 1 . . . A 134 THR H . 19939 1 629 . 1 1 57 57 THR HA H 1 4.362 0.012 . 1 . . . A 134 THR HA . 19939 1 630 . 1 1 57 57 THR HB H 1 4.382 0.002 . 1 . . . A 134 THR HB . 19939 1 631 . 1 1 57 57 THR HG21 H 1 1.244 0.020 . 1 . . . A 134 THR HG21 . 19939 1 632 . 1 1 57 57 THR HG22 H 1 1.244 0.020 . 1 . . . A 134 THR HG22 . 19939 1 633 . 1 1 57 57 THR HG23 H 1 1.244 0.020 . 1 . . . A 134 THR HG23 . 19939 1 634 . 1 1 57 57 THR C C 13 174.926 0.000 . 1 . . . A 134 THR C . 19939 1 635 . 1 1 57 57 THR CA C 13 62.028 0.074 . 1 . . . A 134 THR CA . 19939 1 636 . 1 1 57 57 THR CB C 13 69.927 0.074 . 1 . . . A 134 THR CB . 19939 1 637 . 1 1 57 57 THR CG2 C 13 21.197 0.034 . 1 . . . A 134 THR CG2 . 19939 1 638 . 1 1 57 57 THR N N 15 114.986 0.011 . 1 . . . A 134 THR N . 19939 1 639 . 1 1 58 58 SER H H 1 8.580 0.004 . 1 . . . A 135 SER H . 19939 1 640 . 1 1 58 58 SER HA H 1 4.530 0.002 . 1 . . . A 135 SER HA . 19939 1 641 . 1 1 58 58 SER HB3 H 1 3.956 0.003 . 1 . . . A 135 SER HB3 . 19939 1 642 . 1 1 58 58 SER C C 13 174.284 0.000 . 1 . . . A 135 SER C . 19939 1 643 . 1 1 58 58 SER CA C 13 59.506 0.007 . 1 . . . A 135 SER CA . 19939 1 644 . 1 1 58 58 SER CB C 13 63.812 0.000 . 1 . . . A 135 SER CB . 19939 1 645 . 1 1 58 58 SER N N 15 118.353 0.078 . 1 . . . A 135 SER N . 19939 1 646 . 1 1 59 59 LEU H H 1 8.048 0.007 . 1 . . . A 136 LEU H . 19939 1 647 . 1 1 59 59 LEU HA H 1 4.456 0.009 . 1 . . . A 136 LEU HA . 19939 1 648 . 1 1 59 59 LEU HB2 H 1 1.343 0.013 . 2 . . . A 136 LEU HB2 . 19939 1 649 . 1 1 59 59 LEU HB3 H 1 1.662 0.017 . 2 . . . A 136 LEU HB3 . 19939 1 650 . 1 1 59 59 LEU HG H 1 0.930 0.012 . 1 . . . A 136 LEU HG . 19939 1 651 . 1 1 59 59 LEU HD11 H 1 0.782 0.007 . 1 . . . A 136 LEU HD11 . 19939 1 652 . 1 1 59 59 LEU HD12 H 1 0.782 0.007 . 1 . . . A 136 LEU HD12 . 19939 1 653 . 1 1 59 59 LEU HD13 H 1 0.782 0.007 . 1 . . . A 136 LEU HD13 . 19939 1 654 . 1 1 59 59 LEU C C 13 175.105 0.000 . 1 . . . A 136 LEU C . 19939 1 655 . 1 1 59 59 LEU CA C 13 54.521 0.047 . 1 . . . A 136 LEU CA . 19939 1 656 . 1 1 59 59 LEU CB C 13 44.476 0.026 . 1 . . . A 136 LEU CB . 19939 1 657 . 1 1 59 59 LEU CG C 13 25.751 0.048 . 1 . . . A 136 LEU CG . 19939 1 658 . 1 1 59 59 LEU CD1 C 13 23.503 0.010 . 1 . . . A 136 LEU CD1 . 19939 1 659 . 1 1 59 59 LEU N N 15 122.995 0.013 . 1 . . . A 136 LEU N . 19939 1 660 . 1 1 60 60 LYS H H 1 8.786 0.006 . 1 . . . A 137 LYS H . 19939 1 661 . 1 1 60 60 LYS HB2 H 1 1.981 0.000 . 2 . . . A 137 LYS HB2 . 19939 1 662 . 1 1 60 60 LYS HB3 H 1 1.597 0.005 . 2 . . . A 137 LYS HB3 . 19939 1 663 . 1 1 60 60 LYS HG2 H 1 1.406 0.009 . 2 . . . A 137 LYS HG2 . 19939 1 664 . 1 1 60 60 LYS HG3 H 1 1.451 0.003 . 2 . . . A 137 LYS HG3 . 19939 1 665 . 1 1 60 60 LYS HD3 H 1 1.675 0.005 . 1 . . . A 137 LYS HD3 . 19939 1 666 . 1 1 60 60 LYS HE2 H 1 2.965 0.006 . 2 . . . A 137 LYS HE2 . 19939 1 667 . 1 1 60 60 LYS HE3 H 1 2.979 0.007 . 2 . . . A 137 LYS HE3 . 19939 1 668 . 1 1 60 60 LYS CA C 13 53.066 0.047 . 1 . . . A 137 LYS CA . 19939 1 669 . 1 1 60 60 LYS CB C 13 33.201 0.060 . 1 . . . A 137 LYS CB . 19939 1 670 . 1 1 60 60 LYS CG C 13 24.266 0.073 . 1 . . . A 137 LYS CG . 19939 1 671 . 1 1 60 60 LYS CD C 13 28.844 0.065 . 1 . . . A 137 LYS CD . 19939 1 672 . 1 1 60 60 LYS CE C 13 41.928 0.039 . 1 . . . A 137 LYS CE . 19939 1 673 . 1 1 60 60 LYS N N 15 121.086 0.055 . 1 . . . A 137 LYS N . 19939 1 674 . 1 1 61 61 PRO HA H 1 3.956 0.009 . 1 . . . A 138 PRO HA . 19939 1 675 . 1 1 61 61 PRO HB2 H 1 1.990 0.009 . 2 . . . A 138 PRO HB2 . 19939 1 676 . 1 1 61 61 PRO HB3 H 1 2.102 0.005 . 2 . . . A 138 PRO HB3 . 19939 1 677 . 1 1 61 61 PRO HG2 H 1 2.313 0.009 . 2 . . . A 138 PRO HG2 . 19939 1 678 . 1 1 61 61 PRO HG3 H 1 1.760 0.011 . 2 . . . A 138 PRO HG3 . 19939 1 679 . 1 1 61 61 PRO HD2 H 1 3.705 0.013 . 2 . . . A 138 PRO HD2 . 19939 1 680 . 1 1 61 61 PRO HD3 H 1 3.877 0.012 . 2 . . . A 138 PRO HD3 . 19939 1 681 . 1 1 61 61 PRO C C 13 177.652 0.000 . 1 . . . A 138 PRO C . 19939 1 682 . 1 1 61 61 PRO CA C 13 66.037 0.000 . 1 . . . A 138 PRO CA . 19939 1 683 . 1 1 61 61 PRO CB C 13 31.469 0.017 . 1 . . . A 138 PRO CB . 19939 1 684 . 1 1 61 61 PRO CG C 13 28.315 0.054 . 1 . . . A 138 PRO CG . 19939 1 685 . 1 1 61 61 PRO CD C 13 49.979 0.053 . 1 . . . A 138 PRO CD . 19939 1 686 . 1 1 62 62 GLU H H 1 8.889 0.006 . 1 . . . A 139 GLU H . 19939 1 687 . 1 1 62 62 GLU HA H 1 4.145 0.006 . 1 . . . A 139 GLU HA . 19939 1 688 . 1 1 62 62 GLU HB2 H 1 2.036 0.004 . 2 . . . A 139 GLU HB2 . 19939 1 689 . 1 1 62 62 GLU HB3 H 1 1.965 0.013 . 2 . . . A 139 GLU HB3 . 19939 1 690 . 1 1 62 62 GLU HG2 H 1 2.258 0.013 . 2 . . . A 139 GLU HG2 . 19939 1 691 . 1 1 62 62 GLU HG3 H 1 2.320 0.000 . 2 . . . A 139 GLU HG3 . 19939 1 692 . 1 1 62 62 GLU C C 13 176.688 0.000 . 1 . . . A 139 GLU C . 19939 1 693 . 1 1 62 62 GLU CA C 13 58.771 0.082 . 1 . . . A 139 GLU CA . 19939 1 694 . 1 1 62 62 GLU CB C 13 28.534 0.035 . 1 . . . A 139 GLU CB . 19939 1 695 . 1 1 62 62 GLU CG C 13 36.894 0.000 . 1 . . . A 139 GLU CG . 19939 1 696 . 1 1 62 62 GLU N N 15 113.380 0.020 . 1 . . . A 139 GLU N . 19939 1 697 . 1 1 63 63 ASP H H 1 8.027 0.004 . 1 . . . A 140 ASP H . 19939 1 698 . 1 1 63 63 ASP HA H 1 4.304 0.003 . 1 . . . A 140 ASP HA . 19939 1 699 . 1 1 63 63 ASP HB2 H 1 2.542 0.007 . 2 . . . A 140 ASP HB2 . 19939 1 700 . 1 1 63 63 ASP HB3 H 1 2.214 0.013 . 2 . . . A 140 ASP HB3 . 19939 1 701 . 1 1 63 63 ASP C C 13 174.537 0.000 . 1 . . . A 140 ASP C . 19939 1 702 . 1 1 63 63 ASP CA C 13 55.908 0.048 . 1 . . . A 140 ASP CA . 19939 1 703 . 1 1 63 63 ASP CB C 13 40.873 0.019 . 1 . . . A 140 ASP CB . 19939 1 704 . 1 1 63 63 ASP N N 15 119.519 0.028 . 1 . . . A 140 ASP N . 19939 1 705 . 1 1 64 64 PHE H H 1 7.539 0.009 . 1 . . . A 141 PHE H . 19939 1 706 . 1 1 64 64 PHE HA H 1 3.867 0.007 . 1 . . . A 141 PHE HA . 19939 1 707 . 1 1 64 64 PHE HB2 H 1 1.748 0.019 . 2 . . . A 141 PHE HB2 . 19939 1 708 . 1 1 64 64 PHE HB3 H 1 2.752 0.014 . 2 . . . A 141 PHE HB3 . 19939 1 709 . 1 1 64 64 PHE HD1 H 1 6.045 0.008 . 3 . . . A 141 PHE HD1 . 19939 1 710 . 1 1 64 64 PHE HD2 H 1 6.045 0.008 . 3 . . . A 141 PHE HD2 . 19939 1 711 . 1 1 64 64 PHE C C 13 173.522 0.000 . 1 . . . A 141 PHE C . 19939 1 712 . 1 1 64 64 PHE CA C 13 57.268 0.000 . 1 . . . A 141 PHE CA . 19939 1 713 . 1 1 64 64 PHE CB C 13 39.479 0.042 . 1 . . . A 141 PHE CB . 19939 1 714 . 1 1 64 64 PHE CD1 C 13 132.011 0.016 . 3 . . . A 141 PHE CD1 . 19939 1 715 . 1 1 64 64 PHE CD2 C 13 132.011 0.016 . 3 . . . A 141 PHE CD2 . 19939 1 716 . 1 1 64 64 PHE N N 15 118.825 0.063 . 1 . . . A 141 PHE N . 19939 1 717 . 1 1 65 65 ASP H H 1 8.546 0.003 . 1 . . . A 142 ASP H . 19939 1 718 . 1 1 65 65 ASP HA H 1 4.882 0.005 . 1 . . . A 142 ASP HA . 19939 1 719 . 1 1 65 65 ASP HB2 H 1 2.537 0.006 . 2 . . . A 142 ASP HB2 . 19939 1 720 . 1 1 65 65 ASP HB3 H 1 2.938 0.003 . 2 . . . A 142 ASP HB3 . 19939 1 721 . 1 1 65 65 ASP C C 13 176.424 0.000 . 1 . . . A 142 ASP C . 19939 1 722 . 1 1 65 65 ASP CA C 13 53.623 0.099 . 1 . . . A 142 ASP CA . 19939 1 723 . 1 1 65 65 ASP CB C 13 41.683 0.000 . 1 . . . A 142 ASP CB . 19939 1 724 . 1 1 65 65 ASP N N 15 122.733 0.027 . 1 . . . A 142 ASP N . 19939 1 725 . 1 1 66 66 PHE H H 1 9.406 0.004 . 1 . . . A 143 PHE H . 19939 1 726 . 1 1 66 66 PHE HA H 1 4.508 0.005 . 1 . . . A 143 PHE HA . 19939 1 727 . 1 1 66 66 PHE HB2 H 1 3.098 0.014 . 2 . . . A 143 PHE HB2 . 19939 1 728 . 1 1 66 66 PHE HB3 H 1 3.575 0.010 . 2 . . . A 143 PHE HB3 . 19939 1 729 . 1 1 66 66 PHE HD1 H 1 7.414 0.008 . 3 . . . A 143 PHE HD1 . 19939 1 730 . 1 1 66 66 PHE HD2 H 1 7.414 0.008 . 3 . . . A 143 PHE HD2 . 19939 1 731 . 1 1 66 66 PHE HE1 H 1 7.150 0.000 . 3 . . . A 143 PHE HE1 . 19939 1 732 . 1 1 66 66 PHE HE2 H 1 7.150 0.000 . 3 . . . A 143 PHE HE2 . 19939 1 733 . 1 1 66 66 PHE C C 13 174.878 0.000 . 1 . . . A 143 PHE C . 19939 1 734 . 1 1 66 66 PHE CA C 13 59.002 0.035 . 1 . . . A 143 PHE CA . 19939 1 735 . 1 1 66 66 PHE CB C 13 39.504 0.062 . 1 . . . A 143 PHE CB . 19939 1 736 . 1 1 66 66 PHE CD1 C 13 132.592 0.032 . 3 . . . A 143 PHE CD1 . 19939 1 737 . 1 1 66 66 PHE CD2 C 13 132.592 0.032 . 3 . . . A 143 PHE CD2 . 19939 1 738 . 1 1 66 66 PHE N N 15 127.545 0.061 . 1 . . . A 143 PHE N . 19939 1 739 . 1 1 67 67 THR H H 1 8.360 0.010 . 1 . . . A 144 THR H . 19939 1 740 . 1 1 67 67 THR HA H 1 4.581 0.020 . 1 . . . A 144 THR HA . 19939 1 741 . 1 1 67 67 THR HB H 1 4.268 0.008 . 1 . . . A 144 THR HB . 19939 1 742 . 1 1 67 67 THR HG21 H 1 1.304 0.010 . 1 . . . A 144 THR HG21 . 19939 1 743 . 1 1 67 67 THR HG22 H 1 1.304 0.010 . 1 . . . A 144 THR HG22 . 19939 1 744 . 1 1 67 67 THR HG23 H 1 1.304 0.010 . 1 . . . A 144 THR HG23 . 19939 1 745 . 1 1 67 67 THR CA C 13 62.519 0.000 . 1 . . . A 144 THR CA . 19939 1 746 . 1 1 67 67 THR CB C 13 70.241 0.048 . 1 . . . A 144 THR CB . 19939 1 747 . 1 1 67 67 THR CG2 C 13 21.731 0.018 . 1 . . . A 144 THR CG2 . 19939 1 748 . 1 1 67 67 THR N N 15 114.719 0.121 . 1 . . . A 144 THR N . 19939 1 749 . 1 1 68 68 VAL H H 1 8.856 0.013 . 1 . . . A 145 VAL H . 19939 1 750 . 1 1 68 68 VAL HA H 1 3.992 0.015 . 1 . . . A 145 VAL HA . 19939 1 751 . 1 1 68 68 VAL HB H 1 1.975 0.009 . 1 . . . A 145 VAL HB . 19939 1 752 . 1 1 68 68 VAL HG21 H 1 0.647 0.008 . 1 . . . A 145 VAL HG21 . 19939 1 753 . 1 1 68 68 VAL HG22 H 1 0.647 0.008 . 1 . . . A 145 VAL HG22 . 19939 1 754 . 1 1 68 68 VAL HG23 H 1 0.647 0.008 . 1 . . . A 145 VAL HG23 . 19939 1 755 . 1 1 68 68 VAL C C 13 176.097 0.000 . 1 . . . A 145 VAL C . 19939 1 756 . 1 1 68 68 VAL CA C 13 62.742 0.068 . 1 . . . A 145 VAL CA . 19939 1 757 . 1 1 68 68 VAL CB C 13 32.515 0.092 . 1 . . . A 145 VAL CB . 19939 1 758 . 1 1 68 68 VAL CG2 C 13 21.243 0.018 . 1 . . . A 145 VAL CG2 . 19939 1 759 . 1 1 69 69 LEU H H 1 8.082 0.005 . 1 . . . A 146 LEU H . 19939 1 760 . 1 1 69 69 LEU HA H 1 4.366 0.007 . 1 . . . A 146 LEU HA . 19939 1 761 . 1 1 69 69 LEU HB2 H 1 1.617 0.005 . 2 . . . A 146 LEU HB2 . 19939 1 762 . 1 1 69 69 LEU HB3 H 1 1.566 0.009 . 2 . . . A 146 LEU HB3 . 19939 1 763 . 1 1 69 69 LEU HG H 1 1.584 0.007 . 1 . . . A 146 LEU HG . 19939 1 764 . 1 1 69 69 LEU HD11 H 1 0.853 0.006 . 2 . . . A 146 LEU HD11 . 19939 1 765 . 1 1 69 69 LEU HD12 H 1 0.853 0.006 . 2 . . . A 146 LEU HD12 . 19939 1 766 . 1 1 69 69 LEU HD13 H 1 0.853 0.006 . 2 . . . A 146 LEU HD13 . 19939 1 767 . 1 1 69 69 LEU HD21 H 1 0.919 0.014 . 2 . . . A 146 LEU HD21 . 19939 1 768 . 1 1 69 69 LEU HD22 H 1 0.919 0.014 . 2 . . . A 146 LEU HD22 . 19939 1 769 . 1 1 69 69 LEU HD23 H 1 0.919 0.014 . 2 . . . A 146 LEU HD23 . 19939 1 770 . 1 1 69 69 LEU C C 13 176.924 0.000 . 1 . . . A 146 LEU C . 19939 1 771 . 1 1 69 69 LEU CA C 13 54.963 0.017 . 1 . . . A 146 LEU CA . 19939 1 772 . 1 1 69 69 LEU CB C 13 42.438 0.007 . 1 . . . A 146 LEU CB . 19939 1 773 . 1 1 69 69 LEU CG C 13 27.022 0.022 . 1 . . . A 146 LEU CG . 19939 1 774 . 1 1 69 69 LEU CD1 C 13 23.649 0.011 . 2 . . . A 146 LEU CD1 . 19939 1 775 . 1 1 69 69 LEU CD2 C 13 24.700 0.000 . 2 . . . A 146 LEU CD2 . 19939 1 776 . 1 1 69 69 LEU N N 15 124.454 0.024 . 1 . . . A 146 LEU N . 19939 1 777 . 1 1 70 70 SER H H 1 8.216 0.012 . 1 . . . A 147 SER H . 19939 1 778 . 1 1 70 70 SER HA H 1 4.589 0.005 . 1 . . . A 147 SER HA . 19939 1 779 . 1 1 70 70 SER HB3 H 1 3.927 0.000 . 1 . . . A 147 SER HB3 . 19939 1 780 . 1 1 70 70 SER C C 13 173.419 0.000 . 1 . . . A 147 SER C . 19939 1 781 . 1 1 70 70 SER CA C 13 58.281 0.039 . 1 . . . A 147 SER CA . 19939 1 782 . 1 1 70 70 SER CB C 13 63.886 0.072 . 1 . . . A 147 SER CB . 19939 1 783 . 1 1 70 70 SER N N 15 117.581 0.044 . 1 . . . A 147 SER N . 19939 1 784 . 1 1 71 71 LYS H H 1 7.961 0.002 . 1 . . . A 148 LYS H . 19939 1 785 . 1 1 71 71 LYS HA H 1 4.156 0.006 . 1 . . . A 148 LYS HA . 19939 1 786 . 1 1 71 71 LYS HB2 H 1 1.689 0.011 . 2 . . . A 148 LYS HB2 . 19939 1 787 . 1 1 71 71 LYS HB3 H 1 1.814 0.006 . 2 . . . A 148 LYS HB3 . 19939 1 788 . 1 1 71 71 LYS HG2 H 1 1.355 0.008 . 2 . . . A 148 LYS HG2 . 19939 1 789 . 1 1 71 71 LYS HG3 H 1 1.385 0.008 . 2 . . . A 148 LYS HG3 . 19939 1 790 . 1 1 71 71 LYS HD3 H 1 1.678 0.012 . 1 . . . A 148 LYS HD3 . 19939 1 791 . 1 1 71 71 LYS HE2 H 1 2.957 0.000 . 2 . . . A 148 LYS HE2 . 19939 1 792 . 1 1 71 71 LYS HE3 H 1 2.993 0.000 . 2 . . . A 148 LYS HE3 . 19939 1 793 . 1 1 71 71 LYS CA C 13 57.722 0.069 . 1 . . . A 148 LYS CA . 19939 1 794 . 1 1 71 71 LYS CB C 13 33.725 0.055 . 1 . . . A 148 LYS CB . 19939 1 795 . 1 1 71 71 LYS CG C 13 24.717 0.046 . 1 . . . A 148 LYS CG . 19939 1 796 . 1 1 71 71 LYS CD C 13 29.056 0.001 . 1 . . . A 148 LYS CD . 19939 1 797 . 1 1 71 71 LYS CE C 13 41.926 0.000 . 1 . . . A 148 LYS CE . 19939 1 798 . 1 1 71 71 LYS N N 15 128.361 0.024 . 1 . . . A 148 LYS N . 19939 1 stop_ save_ save_DNAfor_chemshift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode DNAfor_chemshift _Assigned_chem_shift_list.Entry_ID 19939 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 13 '2D 1H-1H NOESY' . . . 19939 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 2 2 DG H1 H 1 12.743 0.001 . 1 . . . B 202 DG H1 . 19939 2 2 . 2 2 3 3 DA H1' H 1 6.267 0.002 . 1 . . . B 203 DA H1' . 19939 2 3 . 2 2 3 3 DA H2 H 1 7.862 0.001 . 1 . . . B 203 DA H2 . 19939 2 4 . 2 2 3 3 DA H2' H 1 2.519 0.000 . 1 . . . B 203 DA H2' . 19939 2 5 . 2 2 3 3 DA H4' H 1 4.168 0.000 . 1 . . . B 203 DA H4' . 19939 2 6 . 2 2 3 3 DA H8 H 1 8.004 0.004 . 1 . . . B 203 DA H8 . 19939 2 7 . 2 2 4 4 DT H1' H 1 5.937 0.000 . 1 . . . B 204 DT H1' . 19939 2 8 . 2 2 4 4 DT H2' H 1 1.937 0.002 . 1 . . . B 204 DT H2' . 19939 2 9 . 2 2 4 4 DT H2'' H 1 2.583 0.001 . 1 . . . B 204 DT H2'' . 19939 2 10 . 2 2 4 4 DT H3 H 1 13.660 0.004 . 1 . . . B 204 DT H3 . 19939 2 11 . 2 2 4 4 DT H5'' H 1 4.184 0.000 . 1 . . . B 204 DT H5'' . 19939 2 12 . 2 2 4 4 DT H6 H 1 7.154 0.001 . 1 . . . B 204 DT H6 . 19939 2 13 . 2 2 4 4 DT H71 H 1 1.252 0.006 . 1 . . . B 204 DT H71 . 19939 2 14 . 2 2 4 4 DT H72 H 1 1.252 0.006 . 1 . . . B 204 DT H72 . 19939 2 15 . 2 2 4 4 DT H73 H 1 1.252 0.006 . 1 . . . B 204 DT H73 . 19939 2 16 . 2 2 5 5 5CM H2' H 1 2.074 0.000 . 1 . . . B 205 5CM H2' . 19939 2 17 . 2 2 5 5 5CM H2'' H 1 2.432 0.002 . 1 . . . B 205 5CM H2'' . 19939 2 18 . 2 2 5 5 5CM H5A1 H 1 1.604 0.009 . 1 . . . B 205 5CM H5A1 . 19939 2 19 . 2 2 5 5 5CM H5A2 H 1 1.604 0.009 . 1 . . . B 205 5CM H5A2 . 19939 2 20 . 2 2 5 5 5CM H5A3 H 1 1.604 0.009 . 1 . . . B 205 5CM H5A3 . 19939 2 21 . 2 2 5 5 5CM H6 H 1 7.303 0.003 . 1 . . . B 205 5CM H6 . 19939 2 22 . 2 2 5 5 5CM HN41 H 1 6.616 0.009 . 1 . . . B 205 5CM HN41 . 19939 2 23 . 2 2 5 5 5CM HN42 H 1 8.860 0.006 . 1 . . . B 205 5CM HN42 . 19939 2 24 . 2 2 6 6 DG H1 H 1 13.038 0.002 . 1 . . . B 206 DG H1 . 19939 2 25 . 2 2 6 6 DG H2' H 1 2.423 0.008 . 1 . . . B 206 DG H2' . 19939 2 26 . 2 2 6 6 DG H2'' H 1 2.948 0.001 . 1 . . . B 206 DG H2'' . 19939 2 27 . 2 2 6 6 DG H3' H 1 5.106 0.002 . 1 . . . B 206 DG H3' . 19939 2 28 . 2 2 6 6 DG H8 H 1 6.633 0.003 . 1 . . . B 206 DG H8 . 19939 2 29 . 2 2 7 7 DG H1 H 1 12.797 0.000 . 1 . . . B 207 DG H1 . 19939 2 30 . 2 2 7 7 DG H2' H 1 2.513 0.000 . 1 . . . B 207 DG H2' . 19939 2 31 . 2 2 7 7 DG H2'' H 1 2.602 0.000 . 1 . . . B 207 DG H2'' . 19939 2 32 . 2 2 7 7 DG H8 H 1 7.676 0.003 . 1 . . . B 207 DG H8 . 19939 2 33 . 2 2 8 8 DC H5 H 1 5.279 0.001 . 1 . . . B 208 DC H5 . 19939 2 34 . 2 2 8 8 DC H6 H 1 7.527 0.000 . 1 . . . B 208 DC H6 . 19939 2 35 . 2 2 8 8 DC H41 H 1 8.073 0.002 . 1 . . . B 208 DC H41 . 19939 2 36 . 2 2 8 8 DC H42 H 1 6.300 0.003 . 1 . . . B 208 DC H42 . 19939 2 37 . 2 2 9 9 DT H1' H 1 6.141 0.002 . 1 . . . B 209 DT H1' . 19939 2 38 . 2 2 9 9 DT H2' H 1 2.199 0.004 . 1 . . . B 209 DT H2' . 19939 2 39 . 2 2 9 9 DT H2'' H 1 2.523 0.000 . 1 . . . B 209 DT H2'' . 19939 2 40 . 2 2 9 9 DT H3 H 1 13.514 0.004 . 1 . . . B 209 DT H3 . 19939 2 41 . 2 2 9 9 DT H4' H 1 4.165 0.000 . 1 . . . B 209 DT H4' . 19939 2 42 . 2 2 9 9 DT H6 H 1 7.537 0.001 . 1 . . . B 209 DT H6 . 19939 2 43 . 2 2 9 9 DT H71 H 1 1.738 0.003 . 1 . . . B 209 DT H71 . 19939 2 44 . 2 2 9 9 DT H72 H 1 1.738 0.003 . 1 . . . B 209 DT H72 . 19939 2 45 . 2 2 9 9 DT H73 H 1 1.738 0.003 . 1 . . . B 209 DT H73 . 19939 2 46 . 2 2 10 10 DC H1' H 1 6.282 0.001 . 1 . . . B 210 DC H1' . 19939 2 47 . 2 2 10 10 DC H2'' H 1 2.276 0.001 . 1 . . . B 210 DC H2'' . 19939 2 48 . 2 2 10 10 DC H4' H 1 4.030 0.001 . 1 . . . B 210 DC H4' . 19939 2 49 . 2 2 10 10 DC H5 H 1 5.880 0.000 . 1 . . . B 210 DC H5 . 19939 2 50 . 2 2 10 10 DC H6 H 1 7.690 0.003 . 1 . . . B 210 DC H6 . 19939 2 stop_ save_ save_DNArev_chemshift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode DNArev_chemshift _Assigned_chem_shift_list.Entry_ID 19939 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 13 '2D 1H-1H NOESY' . . . 19939 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 3 3 1 1 DG H1' H 1 5.579 0.000 . 1 . . . C 211 DG H1' . 19939 3 2 . 3 3 2 2 DA H1' H 1 6.024 0.001 . 1 . . . C 212 DA H1' . 19939 3 3 . 3 3 2 2 DA H2 H 1 7.859 0.003 . 1 . . . C 212 DA H2 . 19939 3 4 . 3 3 2 2 DA H2' H 1 2.802 0.000 . 1 . . . C 212 DA H2' . 19939 3 5 . 3 3 2 2 DA H2'' H 1 2.968 0.000 . 1 . . . C 212 DA H2'' . 19939 3 6 . 3 3 2 2 DA H3' H 1 5.075 0.000 . 1 . . . C 212 DA H3' . 19939 3 7 . 3 3 2 2 DA H8 H 1 8.194 0.000 . 1 . . . C 212 DA H8 . 19939 3 8 . 3 3 3 3 DG H1 H 1 13.073 0.003 . 1 . . . C 213 DG H1 . 19939 3 9 . 3 3 4 4 DC H5 H 1 5.408 0.000 . 1 . . . C 214 DC H5 . 19939 3 10 . 3 3 4 4 DC H41 H 1 6.994 0.012 . 1 . . . C 214 DC H41 . 19939 3 11 . 3 3 4 4 DC H42 H 1 8.222 0.004 . 1 . . . C 214 DC H42 . 19939 3 12 . 3 3 5 5 5CM H2' H 1 2.212 0.000 . 1 . . . C 215 5CM H2' . 19939 3 13 . 3 3 5 5 5CM H5A1 H 1 1.625 0.002 . 1 . . . C 215 5CM H5A1 . 19939 3 14 . 3 3 5 5 5CM H5A2 H 1 1.625 0.002 . 1 . . . C 215 5CM H5A2 . 19939 3 15 . 3 3 5 5 5CM H5A3 H 1 1.625 0.002 . 1 . . . C 215 5CM H5A3 . 19939 3 16 . 3 3 5 5 5CM H6 H 1 7.183 0.000 . 1 . . . C 215 5CM H6 . 19939 3 17 . 3 3 5 5 5CM HN41 H 1 6.717 0.003 . 1 . . . C 215 5CM HN41 . 19939 3 18 . 3 3 5 5 5CM HN42 H 1 8.776 0.002 . 1 . . . C 215 5CM HN42 . 19939 3 19 . 3 3 6 6 DG H1 H 1 12.744 0.002 . 1 . . . C 216 DG H1 . 19939 3 20 . 3 3 6 6 DG H2' H 1 2.632 0.000 . 1 . . . C 216 DG H2' . 19939 3 21 . 3 3 6 6 DG H2'' H 1 2.834 0.000 . 1 . . . C 216 DG H2'' . 19939 3 22 . 3 3 7 7 DA H1' H 1 6.265 0.001 . 1 . . . C 217 DA H1' . 19939 3 23 . 3 3 7 7 DA H2 H 1 7.846 0.007 . 1 . . . C 217 DA H2 . 19939 3 24 . 3 3 7 7 DA H2' H 1 2.680 0.002 . 1 . . . C 217 DA H2' . 19939 3 25 . 3 3 7 7 DA H2'' H 1 2.935 0.001 . 1 . . . C 217 DA H2'' . 19939 3 26 . 3 3 7 7 DA H3' H 1 5.057 0.003 . 1 . . . C 217 DA H3' . 19939 3 27 . 3 3 7 7 DA H4' H 1 4.304 0.000 . 1 . . . C 217 DA H4' . 19939 3 28 . 3 3 7 7 DA H5' H 1 4.499 0.000 . 1 . . . C 217 DA H5' . 19939 3 29 . 3 3 7 7 DA H5'' H 1 4.227 0.000 . 1 . . . C 217 DA H5'' . 19939 3 30 . 3 3 7 7 DA H8 H 1 8.320 0.001 . 1 . . . C 217 DA H8 . 19939 3 31 . 3 3 8 8 DT H1' H 1 5.939 0.000 . 1 . . . C 218 DT H1' . 19939 3 32 . 3 3 8 8 DT H2' H 1 2.438 0.007 . 1 . . . C 218 DT H2' . 19939 3 33 . 3 3 8 8 DT H2'' H 1 2.038 0.001 . 1 . . . C 218 DT H2'' . 19939 3 34 . 3 3 8 8 DT H3 H 1 13.394 0.001 . 1 . . . C 218 DT H3 . 19939 3 35 . 3 3 8 8 DT H6 H 1 7.178 0.016 . 1 . . . C 218 DT H6 . 19939 3 36 . 3 3 8 8 DT H71 H 1 1.433 0.002 . 1 . . . C 218 DT H71 . 19939 3 37 . 3 3 8 8 DT H72 H 1 1.433 0.002 . 1 . . . C 218 DT H72 . 19939 3 38 . 3 3 8 8 DT H73 H 1 1.433 0.002 . 1 . . . C 218 DT H73 . 19939 3 39 . 3 3 9 9 DC H2' H 1 2.218 0.000 . 1 . . . C 219 DC H2' . 19939 3 40 . 3 3 9 9 DC H2'' H 1 2.445 0.000 . 1 . . . C 219 DC H2'' . 19939 3 41 . 3 3 9 9 DC H5 H 1 5.696 0.003 . 1 . . . C 219 DC H5 . 19939 3 42 . 3 3 9 9 DC H6 H 1 7.566 0.001 . 1 . . . C 219 DC H6 . 19939 3 43 . 3 3 9 9 DC H41 H 1 6.856 0.002 . 1 . . . C 219 DC H41 . 19939 3 44 . 3 3 9 9 DC H42 H 1 8.326 0.003 . 1 . . . C 219 DC H42 . 19939 3 stop_ save_