data_25888 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N chemical shift assignments and solution structure for PARP-1 F1F2 domains in complex with a DNA single-strand break ; _BMRB_accession_number 25888 _BMRB_flat_file_name bmr25888.str _Entry_type original _Submission_date 2015-10-08 _Accession_date 2015-10-08 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neuhaus David . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun . . 4 Wu Wing-Fung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 772 "13C chemical shifts" 272 "15N chemical shifts" 396 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-07 update author 'update entry title, etc.' 2016-07-22 update BMRB 'update entry citation' 2015-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25889 'F1F2 free' 25890 'DNA free' 25891 'F1F2F3-DNA complex' 25892 'F1F2F3 free' 25893 'F3 free' 25894 'F1F2F3-WGR-DNA complex' 25895 'WGR free' stop_ _Original_release_date 2015-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26626479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Wu Wing-Fung . . 3 Langelier Marie-France . . 4 Yang Ji-Chun . . 5 Easton Laura E. . 6 Riccio Amanda . . 7 Pascal John M. . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 60 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 742 _Page_last 754 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'F1F2-DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label F1F2 $F1F2 'DNA (45-MER)' $DNA_(45-MER) 'ZN, 1' $entity_ZN 'ZN, 2' $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_F1F2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F1F2 _Molecular_mass 24106.734 _Mol_thiol_state 'all other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 214 _Mol_residue_sequence ; MAESSDKLYRVEYAKSGRAS CKKCSESIPKDSLRMAIMVQ SPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWD DQQKVKKTAEAGGVTGKGQD GIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLS KKMVDPEKPQLGMIDRWYHP GCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLP GVKSEGKRKGDEVD ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 GLU 4 SER 5 SER 6 ASP 7 LYS 8 LEU 9 TYR 10 ARG 11 VAL 12 GLU 13 TYR 14 ALA 15 LYS 16 SER 17 GLY 18 ARG 19 ALA 20 SER 21 CYS 22 LYS 23 LYS 24 CYS 25 SER 26 GLU 27 SER 28 ILE 29 PRO 30 LYS 31 ASP 32 SER 33 LEU 34 ARG 35 MET 36 ALA 37 ILE 38 MET 39 VAL 40 GLN 41 SER 42 PRO 43 MET 44 PHE 45 ASP 46 GLY 47 LYS 48 VAL 49 PRO 50 HIS 51 TRP 52 TYR 53 HIS 54 PHE 55 SER 56 CYS 57 PHE 58 TRP 59 LYS 60 VAL 61 GLY 62 HIS 63 SER 64 ILE 65 ARG 66 HIS 67 PRO 68 ASP 69 VAL 70 GLU 71 VAL 72 ASP 73 GLY 74 PHE 75 SER 76 GLU 77 LEU 78 ARG 79 TRP 80 ASP 81 ASP 82 GLN 83 GLN 84 LYS 85 VAL 86 LYS 87 LYS 88 THR 89 ALA 90 GLU 91 ALA 92 GLY 93 GLY 94 VAL 95 THR 96 GLY 97 LYS 98 GLY 99 GLN 100 ASP 101 GLY 102 ILE 103 GLY 104 SER 105 LYS 106 ALA 107 GLU 108 LYS 109 THR 110 LEU 111 GLY 112 ASP 113 PHE 114 ALA 115 ALA 116 GLU 117 TYR 118 ALA 119 LYS 120 SER 121 ASN 122 ARG 123 SER 124 THR 125 CYS 126 LYS 127 GLY 128 CYS 129 MET 130 GLU 131 LYS 132 ILE 133 GLU 134 LYS 135 GLY 136 GLN 137 VAL 138 ARG 139 LEU 140 SER 141 LYS 142 LYS 143 MET 144 VAL 145 ASP 146 PRO 147 GLU 148 LYS 149 PRO 150 GLN 151 LEU 152 GLY 153 MET 154 ILE 155 ASP 156 ARG 157 TRP 158 TYR 159 HIS 160 PRO 161 GLY 162 CYS 163 PHE 164 VAL 165 LYS 166 ASN 167 ARG 168 GLU 169 GLU 170 LEU 171 GLY 172 PHE 173 ARG 174 PRO 175 GLU 176 TYR 177 SER 178 ALA 179 SER 180 GLN 181 LEU 182 LYS 183 GLY 184 PHE 185 SER 186 LEU 187 LEU 188 ALA 189 THR 190 GLU 191 ASP 192 LYS 193 GLU 194 ALA 195 LEU 196 LYS 197 LYS 198 GLN 199 LEU 200 PRO 201 GLY 202 VAL 203 LYS 204 SER 205 GLU 206 GLY 207 LYS 208 ARG 209 LYS 210 GLY 211 ASP 212 GLU 213 VAL 214 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(45-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(45-MER) _Molecular_mass 13871.971 _Mol_thiol_state 'not present' _Details . _Residue_count . _Mol_residue_sequence ; GCTGGCTTCGTAAGAAGCCA GCTCGCGGTCAGCTTGCTGA CCGCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DG 5 DG 6 DC 7 DT 8 DT 9 DC 10 DG 11 DT 12 DA 13 DA 14 DG 15 DA 16 DA 17 DG 18 DC 19 DC 20 DA 21 DG 22 DC 23 DT 24 DC 25 DG 26 DC 27 DG 28 DG 29 DT 30 DC 31 DA 32 DG 33 DC 34 DT 35 DT 36 DG 37 DC 38 DT 39 DG 40 DA 41 DC 42 DC 43 DG 44 DC 45 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F1F2 Human 9606 Eukaryota Metazoa . . $DNA_(45-MER) . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $F1F2 'recombinant technology' . . . BL21 DE3 Pet13 $DNA_(45-MER) 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'Uniform [2H,15N,13C]' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-15N; U-13C; U-2H]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; Uniform [2H (approx. 70%),15N,13C]. This sample was only used to confirm assignments by checking patterns of peaks; no numerical shift data from experiments with this sample contributed to the deposition (since isotope shifts could differ). ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-15N; U-13C; U-70% 2H]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'Uniform [2H,15N]' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-98% 2H; U-98% 15N]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_4a _Saveframe_category sample _Sample_type solution _Details ; Uniform [2H,15N,13C], back-labeled with [1H,13C] in the delta-methyl groups of Ile and all methyl groups of Leu and Val residues, using sodium [4-13C, 3,3-2H2] alpha-ketobutyrate and sodium [3- 2H, 4,4'-13C2] alpha-ketoisovalerate as precursors to maximize protonation of methyl groups, for use in NOE experiments; sodium [3-2H, 4,4'-13C2] alpha-ketoisovalerate was prepared from sodium [4,4'-13C2] alpha-ketoisovalerate by exchange with 2H2O at pH 12.5 and 45 C for 3 hrs. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_4b _Saveframe_category sample _Sample_type solution _Details ; Uniform [2H,15N,13C], back-labeled with [1H,13C] in the delta-methyl groups of Ile and all methyl groups of Leu and Val residues, using sodium [3,3-2H2,13C4] alpha-ketobutyrate and sodium [3- 2H,13C5] alpha-ketoisovalerate as precursors to produce linear chains of 13C in the sidechains of Val and Leu, for use in assignment experiments to link methyl signals to C-alpha signals. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details ; Uniform [2H,15N,13C], back-labeled with [1H,13C] in the methyl groups of Met residues in addition to Ile, Leu and Val methyl groups as in sample 4a. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details ; Uniform [2H,15N,13C]; back-labeled with [1H,13C] in the methyl groups of Ile, Leu and Val methyl groups as in sample 4a and [1H,13C,15N] Phe residues. ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details ; Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): uniform [1H,12C,15N] Labelling for residues 105-214 (and GGG of insertion): [2H,15N,13C] back-labeled with [1H,13C] Ile, Leu Val and Met methyl groups labeled as in sample 5 ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details ; Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): uniform [1H,12C,15N] Labelling for residues 105-214 (and GGG of insertion): [2H,15N,13C] back labeled with [1H,13C] Met methyl groups as in sample 5 and [13C,15N,1H] Arg residues ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details ; Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): [2H,15N,13C] back-labeled with Ile, Leu and Val methyl groups labeled as in sample 4a and [1H,13C,15N] Arg residues Labelling for residues 105-214 (and GGG of insertion): uniform [1H,12C,15N] ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ save_sample_10 _Saveframe_category sample _Sample_type solution _Details ; Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): [2H,15N,13C] back-labeled with Ile, Leu and Val methyl groups labeled as in sample 4a and [1H,13C,15N] Phe residues Labelling for residues 105-214 (and GGG of insertion): uniform [1H,12C,15N] ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_11 _Saveframe_category sample _Sample_type solution _Details ; Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): [2H,15N,13C] back-labeled with Ile, Leu and Val methyl groups labeled as in sample 4a Labelling for residues 105-214 (and GGG of insertion): uniform [2H,12C,15N] back-labeled with [1H,15N,13C] Pro ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM 'see Sample details section' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_sample_1_D2O _Saveframe_category sample _Sample_type solution _Details 'Uniform [2H,15N,13C]' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-15N; U-13C; U-2H]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ save_bound_F1F2_high_salt _Saveframe_category sample _Sample_type solution _Details 'Uniform [2H,15N,13C]' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F1F2 0.2 mM '[U-15N; U-13C; U-2H]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] $entity_ZN 0.1 uM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_av700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details . save_ save_dmx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_drx500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_TROSY-NHCACB_(optimized_for_CB)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'TROSY-NHCACB (optimized for CB)' _Sample_label $sample_1 save_ save_TROSY-HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label $sample_1 save_ save_TROSY-HN(CO)CA_5 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(CO)CA _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_TROSY-HNCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HNCA _Sample_label $sample_2 save_ save_TROSY-HN(CO)CA_9 _Saveframe_category NMR_applied_experiment _Experiment_name TROSY-HN(CO)CA _Sample_label $sample_2 save_ save_2D_1H-15N_TROSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_3 save_ save_3D_1H-13C-1H_NOESY-HMQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H NOESY-HMQC' _Sample_label $sample_4a save_ save_HMCM(CG)CBCA_12 _Saveframe_category NMR_applied_experiment _Experiment_name HMCM(CG)CBCA _Sample_label $sample_4b save_ save_2D_1H-1H_NOESY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_5 save_ save_3D_13C-13C-1H_HMQC-NOESY-HMQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-13C-1H HMQC-NOESY-HMQC' _Sample_label $sample_5 save_ save_3D_1H-13C-1H_NOESY-HMQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C-1H NOESY-HMQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_6 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2' _Sample_label $sample_7 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_(no_decoupling_in_w1)_18 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2 (no decoupling in w1)' _Sample_label $sample_7 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2' _Sample_label $sample_8 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_(no_decoupling_in_w1)_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2 (no decoupling in w1)' _Sample_label $sample_8 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_(no_decoupling_in_w1)_21 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2 (no decoupling in w1)' _Sample_label $sample_9 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_22 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2' _Sample_label $sample_10 save_ save_2D_1H-13C_HSQC_aliphatic_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_11 save_ save_2D_1H-1H_NOESY_filtered_to_accept_13C-1H_in_w2_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY filtered to accept 13C-1H in w2' _Sample_label $sample_11 save_ save_2D_1H-1H_NOESY_25 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1_D2O save_ save_2D_1H-15N_TROSY_26 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $bound_F1F2_high_salt save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.2 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP C 13 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.251449530 TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 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_CS_bound_F1F2 _Saveframe_category assigned_chemical_shifts _Details ; All amide group chemical shifts derived from TROSY data have been corrected by adding [1J(NH)]/2 in the 1H dimension and subtracting [1J(NH)]/2 in the 15N dimension. ; loop_ _Experiment_label '2D 1H-15N TROSY' '2D 1H-13C HMQC' 'TROSY-NHCACB (optimized for CB)' TROSY-HNCA TROSY-HN(CO)CA HMCM(CG)CBCA '3D 13C-13C-1H HMQC-NOESY-HMQC' '3D 1H-13C-1H NOESY-HMQC' '2D 1H-13C HSQC aliphatic' '2D 1H-1H NOESY filtered to accept 13C-1H in w2' stop_ loop_ _Sample_label $sample_1 $sample_4b $sample_5 $sample_11 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name F1F2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 MET HE H 2.057 0.02 1 2 1 1 MET CE C 16.682 0.1 1 3 3 3 GLU CA C 56.049 0.1 1 4 4 4 SER H H 8.517 0.02 1 5 4 4 SER CA C 58.033 0.1 1 6 4 4 SER N N 117.200 0.1 1 7 5 5 SER H H 8.360 0.02 1 8 5 5 SER CA C 57.862 0.1 1 9 5 5 SER N N 117.200 0.1 1 10 6 6 ASP H H 8.319 0.02 1 11 6 6 ASP CA C 53.834 0.1 1 12 6 6 ASP N N 122.367 0.1 1 13 7 7 LYS H H 8.147 0.02 1 14 7 7 LYS CA C 55.812 0.1 1 15 7 7 LYS N N 120.499 0.1 1 16 8 8 LEU H H 8.763 0.02 1 17 8 8 LEU HD1 H 0.804 0.02 2 18 8 8 LEU HD2 H 0.674 0.02 2 19 8 8 LEU CA C 55.461 0.1 1 20 8 8 LEU CD1 C 23.939 0.1 2 21 8 8 LEU CD2 C 24.457 0.1 2 22 8 8 LEU N N 123.053 0.1 1 23 9 9 TYR H H 6.704 0.02 1 24 9 9 TYR CA C 53.925 0.1 1 25 9 9 TYR N N 110.539 0.1 1 26 10 10 ARG H H 8.290 0.02 1 27 10 10 ARG CA C 54.084 0.1 1 28 10 10 ARG N N 120.781 0.1 1 29 11 11 VAL H H 8.878 0.02 1 30 11 11 VAL HG1 H 1.061 0.02 2 31 11 11 VAL HG2 H 0.877 0.02 2 32 11 11 VAL CA C 58.094 0.1 1 33 11 11 VAL CG1 C 22.991 0.1 2 34 11 11 VAL CG2 C 20.162 0.1 2 35 11 11 VAL N N 122.794 0.1 1 36 12 12 GLU H H 8.395 0.02 1 37 12 12 GLU CA C 54.241 0.1 1 38 12 12 GLU N N 119.267 0.1 1 39 13 13 TYR H H 7.798 0.02 1 40 13 13 TYR CA C 56.812 0.1 1 41 13 13 TYR N N 118.383 0.1 1 42 14 14 ALA H H 9.433 0.02 1 43 14 14 ALA CA C 53.921 0.1 1 44 14 14 ALA N N 125.582 0.1 1 45 15 15 LYS H H 6.651 0.02 1 46 15 15 LYS CA C 58.186 0.1 1 47 15 15 LYS N N 121.794 0.1 1 48 16 16 SER H H 7.692 0.02 1 49 16 16 SER CA C 56.576 0.1 1 50 16 16 SER N N 112.794 0.1 1 51 17 17 GLY H H 9.094 0.02 1 52 17 17 GLY CA C 45.130 0.1 1 53 17 17 GLY N N 108.978 0.1 1 54 18 18 ARG H H 8.473 0.02 1 55 18 18 ARG CA C 56.180 0.1 1 56 18 18 ARG N N 115.194 0.1 1 57 19 19 ALA H H 8.773 0.02 1 58 19 19 ALA CA C 51.704 0.1 1 59 19 19 ALA N N 123.894 0.1 1 60 20 20 SER H H 8.589 0.02 1 61 20 20 SER CA C 56.681 0.1 1 62 20 20 SER N N 116.692 0.1 1 63 21 21 CYS H H 8.043 0.02 1 64 21 21 CYS CA C 57.694 0.1 1 65 21 21 CYS N N 125.273 0.1 1 66 22 22 LYS H H 8.556 0.02 1 67 22 22 LYS CA C 55.880 0.1 1 68 22 22 LYS N N 128.187 0.1 1 69 23 23 LYS H H 8.954 0.02 1 70 23 23 LYS CA C 57.076 0.1 1 71 23 23 LYS N N 121.212 0.1 1 72 24 24 CYS H H 8.159 0.02 1 73 24 24 CYS CA C 58.788 0.1 1 74 24 24 CYS N N 116.990 0.1 1 75 25 25 SER H H 8.079 0.02 1 76 25 25 SER CA C 61.034 0.1 1 77 25 25 SER N N 116.069 0.1 1 78 26 26 GLU H H 8.249 0.02 1 79 26 26 GLU CA C 55.136 0.1 1 80 26 26 GLU N N 120.600 0.1 1 81 27 27 SER H H 8.712 0.02 1 82 27 27 SER CA C 58.834 0.1 1 83 27 27 SER N N 116.320 0.1 1 84 28 28 ILE H H 8.420 0.02 1 85 28 28 ILE HG2 H 0.677 0.02 1 86 28 28 ILE HD1 H 0.322 0.02 1 87 28 28 ILE CA C 58.173 0.1 1 88 28 28 ILE CG2 C 16.924 0.1 1 89 28 28 ILE CD1 C 15.157 0.1 1 90 28 28 ILE N N 126.595 0.1 1 91 29 29 PRO CA C 62.579 0.1 1 92 30 30 LYS H H 8.712 0.02 1 93 30 30 LYS CA C 58.209 0.1 1 94 30 30 LYS N N 125.063 0.1 1 95 31 31 ASP H H 9.131 0.02 1 96 31 31 ASP CA C 57.374 0.1 1 97 31 31 ASP N N 120.020 0.1 1 98 32 32 SER H H 7.906 0.02 1 99 32 32 SER CA C 58.427 0.1 1 100 32 32 SER N N 115.746 0.1 1 101 33 33 LEU H H 8.808 0.02 1 102 33 33 LEU HD1 H 0.283 0.02 2 103 33 33 LEU HD2 H 0.454 0.02 2 104 33 33 LEU CA C 55.794 0.1 1 105 33 33 LEU CD1 C 25.764 0.1 2 106 33 33 LEU CD2 C 25.202 0.1 2 107 33 33 LEU N N 123.097 0.1 1 108 34 34 ARG H H 9.076 0.02 1 109 34 34 ARG CA C 53.495 0.1 1 110 34 34 ARG N N 124.588 0.1 1 111 35 35 MET H H 8.521 0.02 1 112 35 35 MET HE H 1.071 0.02 1 113 35 35 MET CA C 53.003 0.1 1 114 35 35 MET CE C 15.890 0.1 1 115 35 35 MET N N 118.607 0.1 1 116 36 36 ALA H H 9.440 0.02 1 117 36 36 ALA CA C 49.299 0.1 1 118 36 36 ALA N N 123.494 0.1 1 119 37 37 ILE H H 7.849 0.02 1 120 37 37 ILE HD1 H 0.590 0.02 1 121 37 37 ILE CA C 59.805 0.1 1 122 37 37 ILE CD1 C 13.164 0.1 1 123 37 37 ILE N N 116.136 0.1 1 124 38 38 MET H H 8.242 0.02 1 125 38 38 MET HE H 1.550 0.02 1 126 38 38 MET CA C 52.292 0.1 1 127 38 38 MET CE C 15.276 0.1 1 128 38 38 MET N N 125.094 0.1 1 129 39 39 VAL H H 8.523 0.02 1 130 39 39 VAL HG1 H 0.548 0.02 2 131 39 39 VAL HG2 H 0.111 0.02 2 132 39 39 VAL CA C 59.383 0.1 1 133 39 39 VAL CG1 C 20.850 0.1 2 134 39 39 VAL CG2 C 18.838 0.1 2 135 39 39 VAL N N 121.400 0.1 1 136 40 40 GLN H H 8.402 0.02 1 137 40 40 GLN CA C 55.578 0.1 1 138 40 40 GLN N N 123.935 0.1 1 139 42 42 PRO CA C 62.881 0.1 1 140 43 43 MET H H 8.014 0.02 1 141 43 43 MET CA C 55.596 0.1 1 142 43 43 MET N N 116.094 0.1 1 143 44 44 PHE H H 7.038 0.02 1 144 44 44 PHE HD1 H 6.476 0.02 1 145 44 44 PHE HD2 H 6.476 0.02 1 146 44 44 PHE HE1 H 6.706 0.02 1 147 44 44 PHE HE2 H 6.706 0.02 1 148 44 44 PHE CA C 54.826 0.1 1 149 44 44 PHE N N 115.285 0.1 1 150 45 45 ASP H H 8.373 0.02 1 151 45 45 ASP CA C 53.162 0.1 1 152 45 45 ASP N N 118.794 0.1 1 153 46 46 GLY H H 7.382 0.02 1 154 46 46 GLY CA C 44.234 0.1 1 155 46 46 GLY N N 110.990 0.1 1 156 47 47 LYS H H 8.049 0.02 1 157 47 47 LYS CA C 54.030 0.1 1 158 47 47 LYS N N 116.894 0.1 1 159 48 48 VAL H H 8.920 0.02 1 160 48 48 VAL HG1 H 0.608 0.02 2 161 48 48 VAL HG2 H 0.583 0.02 2 162 48 48 VAL CA C 56.703 0.1 1 163 48 48 VAL CG1 C 21.503 0.1 2 164 48 48 VAL CG2 C 19.170 0.1 2 165 48 48 VAL N N 116.436 0.1 1 166 49 49 PRO CA C 61.596 0.1 1 167 50 50 HIS H H 8.678 0.02 1 168 50 50 HIS CA C 53.907 0.1 1 169 50 50 HIS N N 124.294 0.1 1 170 51 51 TRP H H 8.756 0.02 1 171 51 51 TRP CA C 57.129 0.1 1 172 51 51 TRP N N 121.479 0.1 1 173 52 52 TYR H H 9.313 0.02 1 174 52 52 TYR CA C 56.066 0.1 1 175 52 52 TYR N N 114.163 0.1 1 176 53 53 HIS H H 8.838 0.02 1 177 53 53 HIS CA C 59.604 0.1 1 178 53 53 HIS N N 118.763 0.1 1 179 54 54 PHE H H 8.501 0.02 1 180 54 54 PHE CA C 63.458 0.1 1 181 54 54 PHE N N 123.038 0.1 1 182 55 55 SER H H 9.170 0.02 1 183 55 55 SER CA C 61.219 0.1 1 184 55 55 SER N N 108.978 0.1 1 185 56 56 CYS H H 7.016 0.02 1 186 56 56 CYS CA C 62.790 0.1 1 187 56 56 CYS N N 119.739 0.1 1 188 57 57 PHE H H 8.017 0.02 1 189 57 57 PHE CA C 60.929 0.1 1 190 57 57 PHE N N 117.761 0.1 1 191 58 58 TRP H H 6.496 0.02 1 192 58 58 TRP CA C 56.453 0.1 1 193 58 58 TRP N N 114.702 0.1 1 194 59 59 LYS H H 7.539 0.02 1 195 59 59 LYS CA C 56.514 0.1 1 196 59 59 LYS N N 117.393 0.1 1 197 60 60 VAL H H 7.072 0.02 1 198 60 60 VAL HG1 H 0.640 0.02 2 199 60 60 VAL HG2 H 0.465 0.02 2 200 60 60 VAL CA C 62.105 0.1 1 201 60 60 VAL CG1 C 21.123 0.1 2 202 60 60 VAL CG2 C 20.008 0.1 2 203 60 60 VAL N N 114.682 0.1 1 204 61 61 GLY H H 7.428 0.02 1 205 61 61 GLY CA C 45.394 0.1 1 206 61 61 GLY N N 105.827 0.1 1 207 62 62 HIS H H 7.560 0.02 1 208 62 62 HIS CA C 55.540 0.1 1 209 62 62 HIS N N 119.294 0.1 1 210 63 63 SER H H 8.374 0.02 1 211 63 63 SER CA C 57.052 0.1 1 212 63 63 SER N N 116.800 0.1 1 213 64 64 ILE H H 8.765 0.02 1 214 64 64 ILE HD1 H 0.027 0.02 1 215 64 64 ILE CA C 60.192 0.1 1 216 64 64 ILE CD1 C 12.851 0.1 1 217 64 64 ILE N N 125.724 0.1 1 218 65 65 ARG H H 8.989 0.02 1 219 65 65 ARG CA C 56.787 0.1 1 220 65 65 ARG N N 126.352 0.1 1 221 66 66 HIS H H 8.828 0.02 1 222 66 66 HIS CA C 51.801 0.1 1 223 66 66 HIS N N 115.852 0.1 1 224 67 67 PRO CA C 65.218 0.1 1 225 68 68 ASP H H 8.534 0.02 1 226 68 68 ASP CA C 54.924 0.1 1 227 68 68 ASP N N 110.757 0.1 1 228 69 69 VAL H H 7.165 0.02 1 229 69 69 VAL HG1 H 0.913 0.02 2 230 69 69 VAL HG2 H 0.898 0.02 2 231 69 69 VAL CA C 62.228 0.1 1 232 69 69 VAL CG1 C 21.123 0.1 2 233 69 69 VAL CG2 C 20.424 0.1 2 234 69 69 VAL N N 114.622 0.1 1 235 70 70 GLU H H 7.841 0.02 1 236 70 70 GLU CA C 57.436 0.1 1 237 70 70 GLU N N 115.759 0.1 1 238 71 71 VAL H H 7.807 0.02 1 239 71 71 VAL HG1 H 0.824 0.02 2 240 71 71 VAL HG2 H 0.787 0.02 2 241 71 71 VAL CA C 60.245 0.1 1 242 71 71 VAL CG1 C 22.555 0.1 2 243 71 71 VAL CG2 C 21.645 0.1 2 244 71 71 VAL N N 117.015 0.1 1 245 72 72 ASP H H 9.015 0.02 1 246 72 72 ASP CA C 55.707 0.1 1 247 72 72 ASP N N 131.432 0.1 1 248 73 73 GLY H H 8.675 0.02 1 249 73 73 GLY CA C 44.920 0.1 1 250 73 73 GLY N N 112.946 0.1 1 251 74 74 PHE H H 7.634 0.02 1 252 74 74 PHE CA C 62.193 0.1 1 253 74 74 PHE N N 122.533 0.1 1 254 75 75 SER H H 8.686 0.02 1 255 75 75 SER CA C 60.174 0.1 1 256 75 75 SER N N 109.154 0.1 1 257 76 76 GLU H H 7.404 0.02 1 258 76 76 GLU CA C 55.987 0.1 1 259 76 76 GLU N N 118.000 0.1 1 260 77 77 LEU H H 7.058 0.02 1 261 77 77 LEU HD1 H 0.498 0.02 2 262 77 77 LEU HD2 H 0.195 0.02 2 263 77 77 LEU CA C 53.829 0.1 1 264 77 77 LEU CD1 C 25.535 0.1 2 265 77 77 LEU CD2 C 21.061 0.1 2 266 77 77 LEU N N 118.235 0.1 1 267 78 78 ARG H H 8.618 0.02 1 268 78 78 ARG CA C 57.014 0.1 1 269 78 78 ARG N N 120.006 0.1 1 270 79 79 TRP H H 9.117 0.02 1 271 79 79 TRP CA C 61.693 0.1 1 272 79 79 TRP N N 124.564 0.1 1 273 80 80 ASP H H 9.008 0.02 1 274 80 80 ASP CA C 56.821 0.1 1 275 80 80 ASP N N 115.485 0.1 1 276 81 81 ASP H H 7.212 0.02 1 277 81 81 ASP CA C 56.611 0.1 1 278 81 81 ASP N N 119.725 0.1 1 279 82 82 GLN H H 8.113 0.02 1 280 82 82 GLN CA C 59.376 0.1 1 281 82 82 GLN N N 121.276 0.1 1 282 83 83 GLN H H 7.598 0.02 1 283 83 83 GLN CA C 57.550 0.1 1 284 83 83 GLN N N 114.743 0.1 1 285 84 84 LYS H H 7.580 0.02 1 286 84 84 LYS CA C 59.337 0.1 1 287 84 84 LYS N N 120.052 0.1 1 288 85 85 VAL H H 8.460 0.02 1 289 85 85 VAL HG1 H 1.215 0.02 2 290 85 85 VAL HG2 H 1.170 0.02 2 291 85 85 VAL CA C 67.173 0.1 1 292 85 85 VAL CG1 C 23.261 0.1 2 293 85 85 VAL CG2 C 21.496 0.1 2 294 85 85 VAL N N 121.053 0.1 1 295 86 86 LYS H H 8.280 0.02 1 296 86 86 LYS CA C 60.312 0.1 1 297 86 86 LYS N N 118.221 0.1 1 298 87 87 LYS H H 8.643 0.02 1 299 87 87 LYS CA C 58.507 0.1 1 300 87 87 LYS N N 117.522 0.1 1 301 88 88 THR H H 7.837 0.02 1 302 88 88 THR CA C 66.081 0.1 1 303 88 88 THR N N 116.017 0.1 1 304 89 89 ALA H H 7.830 0.02 1 305 89 89 ALA CA C 54.197 0.1 1 306 89 89 ALA N N 123.210 0.1 1 307 90 90 GLU H H 7.712 0.02 1 308 90 90 GLU CA C 57.866 0.1 1 309 90 90 GLU N N 116.765 0.1 1 310 91 91 ALA H H 7.473 0.02 1 311 91 91 ALA CA C 52.512 0.1 1 312 91 91 ALA N N 120.568 0.1 1 313 92 92 GLY H H 7.896 0.02 1 314 92 92 GLY CA C 45.200 0.1 1 315 92 92 GLY N N 106.372 0.1 1 316 93 93 GLY H H 7.772 0.02 1 317 93 93 GLY CA C 44.404 0.1 1 318 93 93 GLY N N 106.355 0.1 1 319 94 94 VAL H H 7.838 0.02 1 320 94 94 VAL HG1 H 0.961 0.02 2 321 94 94 VAL HG2 H 0.963 0.02 2 322 94 94 VAL CA C 61.921 0.1 1 323 94 94 VAL CG1 C 21.265 0.1 2 324 94 94 VAL CG2 C 20.529 0.1 2 325 94 94 VAL N N 118.147 0.1 1 326 95 95 THR H H 8.147 0.02 1 327 95 95 THR CA C 61.544 0.1 1 328 95 95 THR N N 116.905 0.1 1 329 96 96 GLY H H 8.318 0.02 1 330 96 96 GLY CA C 44.858 0.1 1 331 96 96 GLY N N 110.815 0.1 1 332 97 97 LYS H H 8.245 0.02 1 333 97 97 LYS CA C 55.966 0.1 1 334 97 97 LYS N N 120.781 0.1 1 335 98 98 GLY H H 8.485 0.02 1 336 98 98 GLY CA C 45.016 0.1 1 337 98 98 GLY N N 109.911 0.1 1 338 99 99 GLN H H 8.291 0.02 1 339 99 99 GLN CA C 55.478 0.1 1 340 99 99 GLN N N 119.745 0.1 1 341 100 100 ASP H H 8.372 0.02 1 342 100 100 ASP CA C 54.258 0.1 1 343 100 100 ASP N N 120.767 0.1 1 344 101 101 GLY H H 8.273 0.02 1 345 101 101 GLY CA C 45.087 0.1 1 346 101 101 GLY N N 108.642 0.1 1 347 102 102 ILE H H 7.990 0.02 1 348 102 102 ILE HG2 H 0.890 0.02 1 349 102 102 ILE HD1 H 0.858 0.02 1 350 102 102 ILE CA C 61.114 0.1 1 351 102 102 ILE CG2 C 16.794 0.1 1 352 102 102 ILE CD1 C 12.780 0.1 1 353 102 102 ILE N N 119.653 0.1 1 354 103 103 GLY H H 8.517 0.02 1 355 103 103 GLY CA C 44.990 0.1 1 356 103 103 GLY N N 112.288 0.1 1 357 104 104 SER H H 8.163 0.02 1 358 104 104 SER CA C 58.120 0.1 1 359 104 104 SER N N 115.552 0.1 1 360 105 105 LYS H H 8.337 0.02 1 361 105 105 LYS CA C 56.058 0.1 1 362 105 105 LYS N N 122.601 0.1 1 363 106 106 ALA H H 8.153 0.02 1 364 106 106 ALA CA C 52.213 0.1 1 365 106 106 ALA N N 124.219 0.1 1 366 107 107 GLU H H 8.239 0.02 1 367 107 107 GLU CA C 55.794 0.1 1 368 107 107 GLU N N 119.472 0.1 1 369 108 108 LYS H H 8.605 0.02 1 370 108 108 LYS CA C 56.383 0.1 1 371 108 108 LYS N N 123.677 0.1 1 372 109 109 THR H H 8.021 0.02 1 373 109 109 THR CA C 62.041 0.1 1 374 109 109 THR N N 115.958 0.1 1 375 110 110 LEU H H 8.920 0.02 1 376 110 110 LEU HD1 H 0.451 0.02 2 377 110 110 LEU HD2 H 0.404 0.02 2 378 110 110 LEU CA C 54.258 0.1 1 379 110 110 LEU CD1 C 21.921 0.1 2 380 110 110 LEU CD2 C 26.387 0.1 2 381 110 110 LEU N N 127.056 0.1 1 382 111 111 GLY H H 8.418 0.02 1 383 111 111 GLY CA C 45.622 0.1 1 384 111 111 GLY N N 106.863 0.1 1 385 112 112 ASP H H 8.680 0.02 1 386 112 112 ASP CA C 53.565 0.1 1 387 112 112 ASP N N 115.365 0.1 1 388 113 113 PHE H H 7.232 0.02 1 389 113 113 PHE CA C 56.112 0.1 1 390 113 113 PHE N N 115.749 0.1 1 391 114 114 ALA H H 8.392 0.02 1 392 114 114 ALA CA C 50.537 0.1 1 393 114 114 ALA N N 123.603 0.1 1 394 115 115 ALA H H 8.616 0.02 1 395 115 115 ALA CA C 50.203 0.1 1 396 115 115 ALA N N 118.473 0.1 1 397 116 116 GLU H H 8.695 0.02 1 398 116 116 GLU CA C 54.311 0.1 1 399 116 116 GLU N N 114.847 0.1 1 400 117 117 TYR H H 7.921 0.02 1 401 117 117 TYR CA C 57.752 0.1 1 402 117 117 TYR N N 117.299 0.1 1 403 118 118 ALA H H 9.290 0.02 1 404 118 118 ALA CA C 53.372 0.1 1 405 118 118 ALA N N 124.586 0.1 1 406 119 119 LYS H H 6.659 0.02 1 407 119 119 LYS CA C 58.120 0.1 1 408 119 119 LYS N N 121.852 0.1 1 409 120 120 SER H H 7.548 0.02 1 410 120 120 SER CA C 56.997 0.1 1 411 120 120 SER N N 112.350 0.1 1 412 122 122 ARG H H 8.653 0.02 1 413 122 122 ARG CA C 56.532 0.1 1 414 122 122 ARG N N 114.994 0.1 1 415 123 123 SER H H 9.424 0.02 1 416 123 123 SER CA C 57.611 0.1 1 417 123 123 SER N N 119.994 0.1 1 418 124 124 THR H H 8.685 0.02 1 419 124 124 THR CA C 61.652 0.1 1 420 124 124 THR N N 118.394 0.1 1 421 125 125 CYS H H 8.332 0.02 1 422 125 125 CYS CA C 57.197 0.1 1 423 125 125 CYS N N 126.502 0.1 1 424 126 126 LYS H H 8.638 0.02 1 425 126 126 LYS CA C 55.136 0.1 1 426 126 126 LYS N N 128.394 0.1 1 427 127 127 GLY H H 9.154 0.02 1 428 127 127 GLY CA C 45.534 0.1 1 429 127 127 GLY N N 111.594 0.1 1 430 128 128 CYS H H 8.103 0.02 1 431 128 128 CYS CA C 58.163 0.1 1 432 128 128 CYS N N 119.591 0.1 1 433 129 129 MET H H 8.163 0.02 1 434 129 129 MET CA C 56.505 0.1 1 435 129 129 MET N N 117.296 0.1 1 436 130 130 GLU H H 8.310 0.02 1 437 130 130 GLU CA C 54.534 0.1 1 438 130 130 GLU N N 119.063 0.1 1 439 131 131 LYS H H 8.625 0.02 1 440 131 131 LYS CA C 56.014 0.1 1 441 131 131 LYS N N 119.472 0.1 1 442 132 132 ILE H H 8.119 0.02 1 443 132 132 ILE HG2 H 0.692 0.02 1 444 132 132 ILE HD1 H 0.384 0.02 1 445 132 132 ILE CA C 60.376 0.1 1 446 132 132 ILE CG2 C 16.828 0.1 1 447 132 132 ILE CD1 C 13.643 0.1 1 448 132 132 ILE N N 124.241 0.1 1 449 133 133 GLU H H 8.721 0.02 1 450 133 133 GLU CA C 56.198 0.1 1 451 133 133 GLU N N 128.930 0.1 1 452 134 134 LYS H H 8.273 0.02 1 453 134 134 LYS CA C 57.971 0.1 1 454 134 134 LYS N N 122.211 0.1 1 455 135 135 GLY H H 8.810 0.02 1 456 135 135 GLY CA C 44.779 0.1 1 457 135 135 GLY N N 113.703 0.1 1 458 136 136 GLN H H 7.649 0.02 1 459 136 136 GLN CA C 54.504 0.1 1 460 136 136 GLN N N 118.199 0.1 1 461 137 137 VAL H H 8.846 0.02 1 462 137 137 VAL HG1 H 0.888 0.02 2 463 137 137 VAL HG2 H 0.728 0.02 2 464 137 137 VAL CA C 64.089 0.1 1 465 137 137 VAL CG1 C 23.892 0.1 2 466 137 137 VAL CG2 C 21.873 0.1 2 467 137 137 VAL N N 122.636 0.1 1 468 138 138 ARG H H 8.923 0.02 1 469 138 138 ARG CA C 53.214 0.1 1 470 138 138 ARG N N 121.470 0.1 1 471 139 139 LEU H H 9.080 0.02 1 472 139 139 LEU HD1 H 0.361 0.02 2 473 139 139 LEU HD2 H 0.324 0.02 2 474 139 139 LEU CA C 52.424 0.1 1 475 139 139 LEU CD1 C 24.965 0.1 2 476 139 139 LEU CD2 C 24.805 0.1 2 477 139 139 LEU N N 121.615 0.1 1 478 140 140 SER H H 9.278 0.02 1 479 140 140 SER CA C 54.504 0.1 1 480 140 140 SER N N 115.766 0.1 1 481 141 141 LYS H H 7.840 0.02 1 482 141 141 LYS CA C 54.680 0.1 1 483 141 141 LYS N N 118.714 0.1 1 484 142 142 LYS H H 8.063 0.02 1 485 142 142 LYS CA C 54.522 0.1 1 486 142 142 LYS N N 126.494 0.1 1 487 143 143 MET H H 8.804 0.02 1 488 143 143 MET HE H 2.014 0.02 1 489 143 143 MET CA C 54.675 0.1 1 490 143 143 MET CE C 16.855 0.1 1 491 143 143 MET N N 119.894 0.1 1 492 144 144 VAL H H 8.193 0.02 1 493 144 144 VAL HG1 H 0.691 0.02 2 494 144 144 VAL HG2 H 0.711 0.02 2 495 144 144 VAL CA C 61.645 0.1 1 496 144 144 VAL CG1 C 21.596 0.1 2 497 144 144 VAL CG2 C 20.931 0.1 2 498 144 144 VAL N N 122.028 0.1 1 499 145 145 ASP H H 9.811 0.02 1 500 145 145 ASP CA C 50.326 0.1 1 501 145 145 ASP N N 131.694 0.1 1 502 146 146 PRO HA H 4.108 0.02 1 503 146 146 PRO HB2 H 1.934 0.02 2 504 146 146 PRO HB3 H 2.253 0.02 2 505 146 146 PRO HG2 H 2.024 0.02 1 506 146 146 PRO HG3 H 2.024 0.02 1 507 146 146 PRO CA C 64.107 0.1 1 508 147 147 GLU H H 8.320 0.02 1 509 147 147 GLU CA C 56.541 0.1 1 510 147 147 GLU N N 115.294 0.1 1 511 148 148 LYS H H 7.660 0.02 1 512 148 148 LYS CA C 53.097 0.1 1 513 148 148 LYS N N 117.929 0.1 1 514 149 149 PRO HA H 4.233 0.02 1 515 149 149 PRO HB2 H 1.817 0.02 2 516 149 149 PRO HB3 H 1.966 0.02 2 517 149 149 PRO HG2 H 1.877 0.02 1 518 149 149 PRO HG3 H 1.877 0.02 1 519 149 149 PRO CA C 64.886 0.1 1 520 150 150 GLN H H 9.378 0.02 1 521 150 150 GLN CA C 56.883 0.1 1 522 150 150 GLN N N 119.531 0.1 1 523 151 151 LEU H H 7.142 0.02 1 524 151 151 LEU HD1 H 0.238 0.02 2 525 151 151 LEU HD2 H 0.352 0.02 2 526 151 151 LEU CA C 54.333 0.1 1 527 151 151 LEU CD1 C 25.010 0.1 2 528 151 151 LEU CD2 C 20.878 0.1 2 529 151 151 LEU N N 117.441 0.1 1 530 152 152 GLY H H 7.441 0.02 1 531 152 152 GLY CA C 44.272 0.1 1 532 152 152 GLY N N 103.991 0.1 1 533 153 153 MET H H 8.224 0.02 1 534 153 153 MET HE H 1.845 0.02 1 535 153 153 MET CA C 55.456 0.1 1 536 153 153 MET CE C 17.435 0.1 1 537 153 153 MET N N 120.094 0.1 1 538 154 154 ILE H H 8.168 0.02 1 539 154 154 ILE HD1 H 0.475 0.02 1 540 154 154 ILE CA C 58.867 0.1 1 541 154 154 ILE CD1 C 14.051 0.1 1 542 154 154 ILE N N 121.419 0.1 1 543 155 155 ASP H H 7.966 0.02 1 544 155 155 ASP CA C 55.803 0.1 1 545 155 155 ASP N N 118.739 0.1 1 546 156 156 ARG H H 7.803 0.02 1 547 156 156 ARG CA C 54.689 0.1 1 548 156 156 ARG N N 123.603 0.1 1 549 157 157 TRP H H 8.527 0.02 1 550 157 157 TRP CA C 56.769 0.1 1 551 157 157 TRP N N 122.394 0.1 1 552 158 158 TYR H H 9.752 0.02 1 553 158 158 TYR CA C 56.389 0.1 1 554 158 158 TYR N N 114.400 0.1 1 555 159 159 HIS H H 9.511 0.02 1 556 159 159 HIS CA C 57.330 0.1 1 557 159 159 HIS N N 120.603 0.1 1 558 160 160 PRO HA H 4.096 0.02 1 559 160 160 PRO HB3 H 2.148 0.02 1 560 160 160 PRO CA C 67.118 0.1 1 561 161 161 GLY H H 9.233 0.02 1 562 161 161 GLY CA C 46.543 0.1 1 563 161 161 GLY N N 102.275 0.1 1 564 162 162 CYS H H 7.172 0.02 1 565 162 162 CYS CA C 62.166 0.1 1 566 162 162 CYS N N 122.207 0.1 1 567 163 163 PHE H H 8.659 0.02 1 568 163 163 PHE CA C 60.820 0.1 1 569 163 163 PHE N N 123.835 0.1 1 570 164 164 VAL H H 8.235 0.02 1 571 164 164 VAL HG1 H 1.166 0.02 2 572 164 164 VAL HG2 H 1.093 0.02 2 573 164 164 VAL CA C 66.673 0.1 1 574 164 164 VAL CG1 C 23.135 0.1 2 575 164 164 VAL CG2 C 21.388 0.1 2 576 164 164 VAL N N 115.858 0.1 1 577 165 165 LYS H H 7.511 0.02 1 578 165 165 LYS CA C 58.727 0.1 1 579 165 165 LYS N N 118.473 0.1 1 580 166 166 ASN H H 7.171 0.02 1 581 166 166 ASN CA C 52.635 0.1 1 582 166 166 ASN N N 115.649 0.1 1 583 167 167 ARG H H 7.119 0.02 1 584 167 167 ARG CA C 60.481 0.1 1 585 167 167 ARG N N 119.145 0.1 1 586 168 168 GLU H H 8.424 0.02 1 587 168 168 GLU CA C 59.103 0.1 1 588 168 168 GLU N N 118.509 0.1 1 589 169 169 GLU H H 8.395 0.02 1 590 169 169 GLU CA C 58.892 0.1 1 591 169 169 GLU N N 122.739 0.1 1 592 170 170 LEU H H 7.761 0.02 1 593 170 170 LEU HD1 H 0.707 0.02 2 594 170 170 LEU HD2 H -0.385 0.02 2 595 170 170 LEU CA C 54.925 0.1 1 596 170 170 LEU CD1 C 22.037 0.1 2 597 170 170 LEU CD2 C 25.017 0.1 2 598 170 170 LEU N N 115.955 0.1 1 599 171 171 GLY H H 7.734 0.02 1 600 171 171 GLY CA C 45.188 0.1 1 601 171 171 GLY N N 106.618 0.1 1 602 172 172 PHE H H 8.125 0.02 1 603 172 172 PHE CA C 57.734 0.1 1 604 172 172 PHE N N 123.738 0.1 1 605 173 173 ARG H H 5.925 0.02 1 606 173 173 ARG CA C 55.154 0.1 1 607 173 173 ARG N N 126.794 0.1 1 608 174 174 PRO HA H 4.175 0.02 1 609 174 174 PRO HB2 H 1.785 0.02 2 610 174 174 PRO HB3 H 2.295 0.02 2 611 174 174 PRO CA C 65.163 0.1 1 612 175 175 GLU H H 8.966 0.02 1 613 175 175 GLU CA C 56.944 0.1 1 614 175 175 GLU N N 112.619 0.1 1 615 176 176 TYR H H 7.514 0.02 1 616 176 176 TYR CA C 52.993 0.1 1 617 176 176 TYR N N 122.386 0.1 1 618 177 177 SER H H 8.126 0.02 1 619 177 177 SER CA C 55.415 0.1 1 620 177 177 SER N N 112.252 0.1 1 621 178 178 ALA H H 8.449 0.02 1 622 178 178 ALA CA C 53.959 0.1 1 623 178 178 ALA N N 121.897 0.1 1 624 179 179 SER H H 7.450 0.02 1 625 179 179 SER CA C 58.892 0.1 1 626 179 179 SER N N 106.363 0.1 1 627 180 180 GLN H H 7.598 0.02 1 628 180 180 GLN CA C 55.953 0.1 1 629 180 180 GLN N N 118.340 0.1 1 630 181 181 LEU H H 7.652 0.02 1 631 181 181 LEU HD1 H 0.756 0.02 2 632 181 181 LEU HD2 H 0.580 0.02 2 633 181 181 LEU CA C 55.136 0.1 1 634 181 181 LEU CD1 C 26.640 0.1 2 635 181 181 LEU CD2 C 24.492 0.1 2 636 181 181 LEU N N 119.508 0.1 1 637 182 182 LYS H H 9.088 0.02 1 638 182 182 LYS CA C 58.640 0.1 1 639 182 182 LYS N N 128.519 0.1 1 640 183 183 GLY H H 8.929 0.02 1 641 183 183 GLY CA C 44.902 0.1 1 642 183 183 GLY N N 113.965 0.1 1 643 184 184 PHE H H 8.162 0.02 1 644 184 184 PHE CA C 61.614 0.1 1 645 184 184 PHE N N 122.827 0.1 1 646 185 185 SER H H 8.495 0.02 1 647 185 185 SER CA C 60.578 0.1 1 648 185 185 SER N N 107.653 0.1 1 649 186 186 LEU H H 7.401 0.02 1 650 186 186 LEU HD1 H 1.036 0.02 2 651 186 186 LEU HD2 H 0.913 0.02 2 652 186 186 LEU CA C 54.698 0.1 1 653 186 186 LEU CD1 C 25.160 0.1 2 654 186 186 LEU CD2 C 22.555 0.1 2 655 186 186 LEU N N 119.838 0.1 1 656 187 187 LEU H H 7.232 0.02 1 657 187 187 LEU HD1 H 0.390 0.02 2 658 187 187 LEU HD2 H 0.050 0.02 2 659 187 187 LEU CA C 54.130 0.1 1 660 187 187 LEU CD1 C 26.332 0.1 2 661 187 187 LEU CD2 C 21.805 0.1 2 662 187 187 LEU N N 118.799 0.1 1 663 188 188 ALA H H 8.753 0.02 1 664 188 188 ALA CA C 51.748 0.1 1 665 188 188 ALA N N 122.252 0.1 1 666 189 189 THR H H 8.860 0.02 1 667 189 189 THR CA C 67.109 0.1 1 668 189 189 THR N N 118.939 0.1 1 669 190 190 GLU H H 9.627 0.02 1 670 190 190 GLU CA C 59.648 0.1 1 671 190 190 GLU N N 118.485 0.1 1 672 191 191 ASP H H 7.103 0.02 1 673 191 191 ASP CA C 57.005 0.1 1 674 191 191 ASP N N 118.581 0.1 1 675 192 192 LYS H H 8.213 0.02 1 676 192 192 LYS CA C 60.087 0.1 1 677 192 192 LYS N N 120.596 0.1 1 678 193 193 GLU H H 8.218 0.02 1 679 193 193 GLU CA C 58.510 0.1 1 680 193 193 GLU N N 115.800 0.1 1 681 194 194 ALA H H 7.627 0.02 1 682 194 194 ALA CA C 54.811 0.1 1 683 194 194 ALA N N 121.240 0.1 1 684 195 195 LEU H H 8.075 0.02 1 685 195 195 LEU HD1 H 0.788 0.02 2 686 195 195 LEU HD2 H 0.766 0.02 2 687 195 195 LEU CA C 57.254 0.1 1 688 195 195 LEU CD1 C 23.353 0.1 2 689 195 195 LEU CD2 C 25.895 0.1 2 690 195 195 LEU N N 118.009 0.1 1 691 196 196 LYS H H 8.421 0.02 1 692 196 196 LYS CA C 59.454 0.1 1 693 196 196 LYS N N 118.919 0.1 1 694 197 197 LYS H H 7.322 0.02 1 695 197 197 LYS CA C 58.085 0.1 1 696 197 197 LYS N N 115.298 0.1 1 697 198 198 GLN H H 7.315 0.02 1 698 198 198 GLN CA C 57.281 0.1 1 699 198 198 GLN N N 115.826 0.1 1 700 199 199 LEU H H 8.025 0.02 1 701 199 199 LEU HD1 H 0.838 0.02 2 702 199 199 LEU HD2 H 0.493 0.02 2 703 199 199 LEU CA C 51.380 0.1 1 704 199 199 LEU CD1 C 24.067 0.1 2 705 199 199 LEU CD2 C 25.699 0.1 2 706 199 199 LEU N N 117.828 0.1 1 707 200 200 PRO CA C 63.527 0.1 1 708 201 201 GLY H H 8.370 0.02 1 709 201 201 GLY CA C 44.297 0.1 1 710 201 201 GLY N N 108.409 0.1 1 711 202 202 VAL H H 8.050 0.02 1 712 202 202 VAL CA C 61.298 0.1 1 713 202 202 VAL N N 120.044 0.1 1 714 203 203 LYS H H 8.350 0.02 1 715 203 203 LYS CA C 55.636 0.1 1 716 203 203 LYS N N 124.891 0.1 1 717 204 204 SER H H 8.375 0.02 1 718 204 204 SER CA C 57.849 0.1 1 719 204 204 SER N N 117.895 0.1 1 720 205 205 GLU H H 8.516 0.02 1 721 205 205 GLU CA C 56.237 0.1 1 722 205 205 GLU N N 123.136 0.1 1 723 206 206 GLY H H 8.378 0.02 1 724 206 206 GLY CA C 44.867 0.1 1 725 206 206 GLY N N 109.546 0.1 1 726 207 207 LYS H H 8.120 0.02 1 727 207 207 LYS CA C 55.675 0.1 1 728 207 207 LYS N N 120.795 0.1 1 729 208 208 ARG H H 8.403 0.02 1 730 208 208 ARG CA C 55.610 0.1 1 731 208 208 ARG N N 122.719 0.1 1 732 209 209 LYS H H 8.344 0.02 1 733 209 209 LYS CA C 56.294 0.1 1 734 209 209 LYS N N 122.771 0.1 1 735 210 210 GLY H H 8.587 0.02 1 736 210 210 GLY CA C 45.060 0.1 1 737 210 210 GLY N N 110.488 0.1 1 738 211 211 ASP H H 8.192 0.02 1 739 211 211 ASP CA C 53.933 0.1 1 740 211 211 ASP N N 120.011 0.1 1 741 212 212 GLU H H 8.386 0.02 1 742 212 212 GLU CA C 56.435 0.1 1 743 212 212 GLU N N 120.328 0.1 1 744 213 213 VAL H H 8.070 0.02 1 745 213 213 VAL HG1 H 0.882 0.02 2 746 213 213 VAL HG2 H 0.920 0.02 2 747 213 213 VAL CA C 61.539 0.1 1 748 213 213 VAL CG1 C 20.918 0.1 2 749 213 213 VAL CG2 C 19.878 0.1 2 750 213 213 VAL N N 119.504 0.1 1 751 214 214 ASP H H 7.919 0.02 1 752 214 214 ASP CA C 55.594 0.1 1 753 214 214 ASP N N 128.466 0.1 1 stop_ save_ save_CS_bound_F1F2_high_salt _Saveframe_category assigned_chemical_shifts _Details ; All amide group chemical shifts derived from TROSY data have been corrected by adding [1J(NH)]/2 in the 1H dimension and subtracting [1J(NH)]/2 in the 15N dimension. ; loop_ _Experiment_label '2D 1H-15N TROSY' stop_ loop_ _Sample_label $bound_F1F2_high_salt stop_ _Sample_conditions_label $sample_conditions_3 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name F1F2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 7 7 LYS H H 8.189 0.02 1 2 7 7 LYS N N 120.669 0.1 1 3 8 8 LEU H H 8.815 0.02 1 4 8 8 LEU N N 123.293 0.1 1 5 9 9 TYR H H 6.710 0.02 1 6 9 9 TYR N N 110.345 0.1 1 7 10 10 ARG H H 8.419 0.02 1 8 10 10 ARG N N 121.047 0.1 1 9 11 11 VAL H H 8.862 0.02 1 10 11 11 VAL N N 122.750 0.1 1 11 12 12 GLU H H 8.404 0.02 1 12 12 12 GLU N N 119.201 0.1 1 13 13 13 TYR H H 7.807 0.02 1 14 13 13 TYR N N 118.426 0.1 1 15 14 14 ALA H H 9.483 0.02 1 16 14 14 ALA N N 125.768 0.1 1 17 15 15 LYS H H 6.681 0.02 1 18 15 15 LYS N N 121.759 0.1 1 19 16 16 SER H H 7.716 0.02 1 20 16 16 SER N N 112.882 0.1 1 21 17 17 GLY H H 9.127 0.02 1 22 17 17 GLY N N 109.148 0.1 1 23 18 18 ARG H H 8.490 0.02 1 24 18 18 ARG N N 115.214 0.1 1 25 19 19 ALA H H 8.816 0.02 1 26 19 19 ALA N N 124.036 0.1 1 27 20 20 SER H H 8.623 0.02 1 28 20 20 SER N N 116.718 0.1 1 29 21 21 CYS H H 8.069 0.02 1 30 21 21 CYS N N 125.407 0.1 1 31 22 22 LYS H H 8.613 0.02 1 32 22 22 LYS N N 128.613 0.1 1 33 23 23 LYS H H 8.948 0.02 1 34 23 23 LYS N N 121.254 0.1 1 35 24 24 CYS H H 8.171 0.02 1 36 24 24 CYS N N 116.839 0.1 1 37 25 25 SER H H 8.094 0.02 1 38 25 25 SER N N 116.202 0.1 1 39 26 26 GLU H H 8.298 0.02 1 40 26 26 GLU N N 120.875 0.1 1 41 27 27 SER H H 8.767 0.02 1 42 27 27 SER N N 116.333 0.1 1 43 28 28 ILE H H 8.433 0.02 1 44 28 28 ILE N N 126.682 0.1 1 45 30 30 LYS H H 8.742 0.02 1 46 30 30 LYS N N 125.200 0.1 1 47 31 31 ASP H H 9.145 0.02 1 48 31 31 ASP N N 119.945 0.1 1 49 32 32 SER H H 7.927 0.02 1 50 32 32 SER N N 115.852 0.1 1 51 33 33 LEU H H 8.871 0.02 1 52 33 33 LEU N N 123.297 0.1 1 53 34 34 ARG H H 9.061 0.02 1 54 34 34 ARG N N 124.501 0.1 1 55 35 35 MET H H 8.501 0.02 1 56 35 35 MET N N 118.588 0.1 1 57 36 36 ALA H H 9.442 0.02 1 58 36 36 ALA N N 123.323 0.1 1 59 37 37 ILE H H 7.852 0.02 1 60 37 37 ILE N N 116.225 0.1 1 61 38 38 MET H H 8.243 0.02 1 62 38 38 MET N N 124.885 0.1 1 63 39 39 VAL H H 8.479 0.02 1 64 39 39 VAL N N 121.541 0.1 1 65 40 40 GLN H H 8.447 0.02 1 66 40 40 GLN N N 123.959 0.1 1 67 43 43 MET H H 8.076 0.02 1 68 43 43 MET N N 116.209 0.1 1 69 44 44 PHE H H 7.052 0.02 1 70 44 44 PHE N N 115.296 0.1 1 71 45 45 ASP H H 8.434 0.02 1 72 45 45 ASP N N 118.925 0.1 1 73 46 46 GLY H H 7.428 0.02 1 74 46 46 GLY N N 111.057 0.1 1 75 47 47 LYS H H 8.084 0.02 1 76 47 47 LYS N N 116.934 0.1 1 77 48 48 VAL H H 8.957 0.02 1 78 48 48 VAL N N 116.679 0.1 1 79 50 50 HIS H H 8.744 0.02 1 80 50 50 HIS N N 125.550 0.1 1 81 51 51 TRP H H 8.644 0.02 1 82 51 51 TRP HE1 H 10.555 0.02 1 83 51 51 TRP N N 121.055 0.1 1 84 51 51 TRP NE1 N 130.090 0.1 1 85 52 52 TYR H H 9.359 0.02 1 86 52 52 TYR N N 114.217 0.1 1 87 53 53 HIS H H 8.819 0.02 1 88 53 53 HIS N N 118.734 0.1 1 89 54 54 PHE H H 8.569 0.02 1 90 54 54 PHE N N 123.133 0.1 1 91 55 55 SER H H 9.198 0.02 1 92 55 55 SER N N 109.013 0.1 1 93 56 56 CYS H H 7.020 0.02 1 94 56 56 CYS N N 119.601 0.1 1 95 57 57 PHE H H 8.030 0.02 1 96 57 57 PHE N N 117.719 0.1 1 97 58 58 TRP H H 6.512 0.02 1 98 58 58 TRP N N 114.701 0.1 1 99 59 59 LYS H H 7.573 0.02 1 100 59 59 LYS N N 117.408 0.1 1 101 60 60 VAL H H 7.076 0.02 1 102 60 60 VAL N N 114.495 0.1 1 103 61 61 GLY H H 7.429 0.02 1 104 61 61 GLY N N 105.634 0.1 1 105 62 62 HIS H H 7.309 0.02 1 106 62 62 HIS N N 119.490 0.1 1 107 63 63 SER H H 8.408 0.02 1 108 63 63 SER N N 116.757 0.1 1 109 64 64 ILE H H 8.767 0.02 1 110 64 64 ILE N N 125.616 0.1 1 111 65 65 ARG H H 8.999 0.02 1 112 65 65 ARG N N 126.789 0.1 1 113 66 66 HIS H H 8.792 0.02 1 114 66 66 HIS N N 116.334 0.1 1 115 68 68 ASP H H 8.527 0.02 1 116 68 68 ASP N N 110.933 0.1 1 117 69 69 VAL H H 7.172 0.02 1 118 69 69 VAL N N 114.864 0.1 1 119 70 70 GLU H H 7.896 0.02 1 120 70 70 GLU N N 115.882 0.1 1 121 71 71 VAL H H 7.853 0.02 1 122 71 71 VAL N N 116.862 0.1 1 123 72 72 ASP H H 9.053 0.02 1 124 72 72 ASP N N 131.528 0.1 1 125 73 73 GLY H H 8.698 0.02 1 126 73 73 GLY N N 113.067 0.1 1 127 74 74 PHE H H 7.653 0.02 1 128 74 74 PHE N N 122.722 0.1 1 129 75 75 SER H H 8.709 0.02 1 130 75 75 SER N N 109.142 0.1 1 131 76 76 GLU H H 7.411 0.02 1 132 76 76 GLU N N 118.064 0.1 1 133 77 77 LEU H H 7.082 0.02 1 134 77 77 LEU N N 118.441 0.1 1 135 78 78 ARG H H 8.657 0.02 1 136 78 78 ARG N N 120.157 0.1 1 137 79 79 TRP H H 9.138 0.02 1 138 79 79 TRP HE1 H 10.143 0.02 1 139 79 79 TRP N N 124.716 0.1 1 140 79 79 TRP NE1 N 129.472 0.1 1 141 80 80 ASP H H 9.032 0.02 1 142 80 80 ASP N N 115.319 0.1 1 143 81 81 ASP H H 7.224 0.02 1 144 81 81 ASP N N 119.677 0.1 1 145 82 82 GLN H H 8.120 0.02 1 146 82 82 GLN N N 121.308 0.1 1 147 83 83 GLN H H 7.623 0.02 1 148 83 83 GLN N N 115.008 0.1 1 149 84 84 LYS H H 7.602 0.02 1 150 84 84 LYS N N 120.169 0.1 1 151 85 85 VAL H H 8.499 0.02 1 152 85 85 VAL N N 121.152 0.1 1 153 86 86 LYS H H 8.297 0.02 1 154 86 86 LYS N N 118.241 0.1 1 155 87 87 LYS H H 8.683 0.02 1 156 87 87 LYS N N 117.533 0.1 1 157 88 88 THR H H 7.872 0.02 1 158 88 88 THR N N 116.239 0.1 1 159 89 89 ALA H H 7.875 0.02 1 160 89 89 ALA N N 123.107 0.1 1 161 90 90 GLU H H 7.721 0.02 1 162 90 90 GLU N N 116.694 0.1 1 163 91 91 ALA H H 7.495 0.02 1 164 91 91 ALA N N 120.631 0.1 1 165 92 92 GLY H H 7.924 0.02 1 166 92 92 GLY N N 106.520 0.1 1 167 93 93 GLY H H 7.889 0.02 1 168 93 93 GLY N N 106.868 0.1 1 169 94 94 VAL H H 7.859 0.02 1 170 94 94 VAL N N 118.183 0.1 1 171 95 95 THR H H 8.191 0.02 1 172 95 95 THR N N 117.045 0.1 1 173 96 96 GLY H H 8.354 0.02 1 174 96 96 GLY N N 110.929 0.1 1 175 97 97 LYS H H 8.268 0.02 1 176 97 97 LYS N N 120.851 0.1 1 177 98 98 GLY H H 8.522 0.02 1 178 98 98 GLY N N 109.981 0.1 1 179 99 99 GLN H H 8.294 0.02 1 180 99 99 GLN N N 119.893 0.1 1 181 100 100 ASP H H 8.391 0.02 1 182 100 100 ASP N N 120.884 0.1 1 183 101 101 GLY H H 8.289 0.02 1 184 101 101 GLY N N 108.709 0.1 1 185 102 102 ILE H H 8.019 0.02 1 186 102 102 ILE N N 119.950 0.1 1 187 103 103 GLY H H 8.552 0.02 1 188 103 103 GLY N N 112.362 0.1 1 189 106 106 ALA H H 8.177 0.02 1 190 106 106 ALA N N 124.134 0.1 1 191 107 107 GLU H H 8.262 0.02 1 192 107 107 GLU N N 119.424 0.1 1 193 108 108 LYS H H 8.598 0.02 1 194 108 108 LYS N N 123.568 0.1 1 195 109 109 THR H H 8.049 0.02 1 196 109 109 THR N N 115.882 0.1 1 197 110 110 LEU H H 8.941 0.02 1 198 110 110 LEU N N 127.177 0.1 1 199 111 111 GLY H H 8.429 0.02 1 200 111 111 GLY N N 106.963 0.1 1 201 112 112 ASP H H 8.696 0.02 1 202 112 112 ASP N N 115.686 0.1 1 203 113 113 PHE H H 7.280 0.02 1 204 113 113 PHE N N 116.029 0.1 1 205 114 114 ALA H H 8.386 0.02 1 206 114 114 ALA N N 123.441 0.1 1 207 115 115 ALA H H 8.625 0.02 1 208 115 115 ALA N N 118.380 0.1 1 209 116 116 GLU H H 8.716 0.02 1 210 116 116 GLU N N 114.797 0.1 1 211 117 117 TYR H H 7.932 0.02 1 212 117 117 TYR N N 117.273 0.1 1 213 118 118 ALA H H 9.300 0.02 1 214 118 118 ALA N N 124.693 0.1 1 215 119 119 LYS H H 6.717 0.02 1 216 119 119 LYS N N 121.733 0.1 1 217 120 120 SER H H 7.573 0.02 1 218 120 120 SER N N 112.413 0.1 1 219 122 122 ARG H H 8.690 0.02 1 220 122 122 ARG N N 115.097 0.1 1 221 123 123 SER H H 9.439 0.02 1 222 123 123 SER N N 120.270 0.1 1 223 124 124 THR H H 8.719 0.02 1 224 124 124 THR N N 118.458 0.1 1 225 125 125 CYS H H 8.346 0.02 1 226 125 125 CYS N N 126.603 0.1 1 227 126 126 LYS H H 8.656 0.02 1 228 126 126 LYS N N 128.543 0.1 1 229 127 127 GLY H H 9.140 0.02 1 230 127 127 GLY N N 111.469 0.1 1 231 128 128 CYS H H 8.132 0.02 1 232 128 128 CYS N N 119.543 0.1 1 233 129 129 MET H H 8.162 0.02 1 234 129 129 MET N N 117.499 0.1 1 235 130 130 GLU H H 8.344 0.02 1 236 130 130 GLU N N 119.165 0.1 1 237 131 131 LYS H H 8.671 0.02 1 238 131 131 LYS N N 119.620 0.1 1 239 132 132 ILE H H 8.120 0.02 1 240 132 132 ILE N N 124.196 0.1 1 241 133 133 GLU H H 8.782 0.02 1 242 133 133 GLU N N 128.968 0.1 1 243 134 134 LYS H H 8.312 0.02 1 244 134 134 LYS N N 122.266 0.1 1 245 135 135 GLY H H 8.835 0.02 1 246 135 135 GLY N N 113.756 0.1 1 247 136 136 GLN H H 7.668 0.02 1 248 136 136 GLN N N 118.337 0.1 1 249 137 137 VAL H H 8.895 0.02 1 250 137 137 VAL N N 122.722 0.1 1 251 138 138 ARG H H 8.918 0.02 1 252 138 138 ARG N N 121.456 0.1 1 253 139 139 LEU H H 9.088 0.02 1 254 139 139 LEU N N 121.497 0.1 1 255 140 140 SER H H 9.297 0.02 1 256 140 140 SER N N 115.873 0.1 1 257 141 141 LYS H H 7.838 0.02 1 258 141 141 LYS N N 118.791 0.1 1 259 142 142 LYS H H 8.104 0.02 1 260 142 142 LYS N N 126.502 0.1 1 261 143 143 MET H H 8.806 0.02 1 262 143 143 MET N N 119.901 0.1 1 263 144 144 VAL H H 8.253 0.02 1 264 144 144 VAL N N 122.255 0.1 1 265 145 145 ASP H H 9.847 0.02 1 266 145 145 ASP N N 131.737 0.1 1 267 147 147 GLU H H 8.354 0.02 1 268 147 147 GLU N N 115.405 0.1 1 269 148 148 LYS H H 7.696 0.02 1 270 148 148 LYS N N 117.956 0.1 1 271 150 150 GLN H H 9.382 0.02 1 272 150 150 GLN N N 119.492 0.1 1 273 151 151 LEU H H 7.179 0.02 1 274 151 151 LEU N N 117.629 0.1 1 275 152 152 GLY H H 7.480 0.02 1 276 152 152 GLY N N 103.971 0.1 1 277 153 153 MET H H 8.261 0.02 1 278 153 153 MET N N 119.885 0.1 1 279 154 154 ILE H H 8.193 0.02 1 280 154 154 ILE N N 121.502 0.1 1 281 155 155 ASP H H 8.176 0.02 1 282 155 155 ASP N N 119.172 0.1 1 283 156 156 ARG H H 7.836 0.02 1 284 156 156 ARG N N 123.681 0.1 1 285 157 157 TRP H H 8.558 0.02 1 286 157 157 TRP N N 122.263 0.1 1 287 158 158 TYR H H 9.779 0.02 1 288 158 158 TYR N N 114.456 0.1 1 289 159 159 HIS H H 9.508 0.02 1 290 159 159 HIS N N 120.619 0.1 1 291 161 161 GLY H H 9.270 0.02 1 292 161 161 GLY N N 102.571 0.1 1 293 162 162 CYS H H 7.197 0.02 1 294 162 162 CYS N N 122.114 0.1 1 295 163 163 PHE H H 8.681 0.02 1 296 163 163 PHE N N 124.011 0.1 1 297 164 164 VAL H H 8.266 0.02 1 298 164 164 VAL N N 115.864 0.1 1 299 165 165 LYS H H 7.524 0.02 1 300 165 165 LYS N N 118.413 0.1 1 301 166 166 ASN H H 7.195 0.02 1 302 166 166 ASN N N 115.700 0.1 1 303 167 167 ARG H H 7.138 0.02 1 304 167 167 ARG N N 119.256 0.1 1 305 168 168 GLU H H 8.440 0.02 1 306 168 168 GLU N N 118.486 0.1 1 307 169 169 GLU H H 8.425 0.02 1 308 169 169 GLU N N 123.065 0.1 1 309 170 170 LEU H H 7.780 0.02 1 310 170 170 LEU N N 116.041 0.1 1 311 171 171 GLY H H 7.764 0.02 1 312 171 171 GLY N N 106.737 0.1 1 313 172 172 PHE H H 8.148 0.02 1 314 172 172 PHE N N 123.785 0.1 1 315 173 173 ARG H H 5.955 0.02 1 316 173 173 ARG N N 126.821 0.1 1 317 175 175 GLU H H 8.995 0.02 1 318 175 175 GLU N N 112.650 0.1 1 319 176 176 TYR H H 7.529 0.02 1 320 176 176 TYR N N 122.449 0.1 1 321 177 177 SER H H 8.154 0.02 1 322 177 177 SER N N 112.149 0.1 1 323 178 178 ALA H H 8.466 0.02 1 324 178 178 ALA N N 121.901 0.1 1 325 179 179 SER H H 7.505 0.02 1 326 179 179 SER N N 106.469 0.1 1 327 180 180 GLN H H 7.620 0.02 1 328 180 180 GLN N N 118.457 0.1 1 329 181 181 LEU H H 7.687 0.02 1 330 181 181 LEU N N 119.548 0.1 1 331 182 182 LYS H H 9.107 0.02 1 332 182 182 LYS N N 128.496 0.1 1 333 183 183 GLY H H 8.972 0.02 1 334 183 183 GLY N N 114.345 0.1 1 335 184 184 PHE H H 8.211 0.02 1 336 184 184 PHE N N 123.102 0.1 1 337 185 185 SER H H 8.529 0.02 1 338 185 185 SER N N 107.704 0.1 1 339 186 186 LEU H H 7.414 0.02 1 340 186 186 LEU N N 119.801 0.1 1 341 187 187 LEU H H 7.274 0.02 1 342 187 187 LEU N N 119.041 0.1 1 343 188 188 ALA H H 8.758 0.02 1 344 188 188 ALA N N 122.205 0.1 1 345 189 189 THR H H 8.896 0.02 1 346 189 189 THR N N 118.965 0.1 1 347 190 190 GLU H H 9.652 0.02 1 348 190 190 GLU N N 118.455 0.1 1 349 191 191 ASP H H 7.126 0.02 1 350 191 191 ASP N N 118.689 0.1 1 351 192 192 LYS H H 8.234 0.02 1 352 192 192 LYS N N 120.857 0.1 1 353 193 193 GLU H H 8.237 0.02 1 354 193 193 GLU N N 115.956 0.1 1 355 194 194 ALA H H 7.614 0.02 1 356 194 194 ALA N N 121.137 0.1 1 357 195 195 LEU H H 8.085 0.02 1 358 195 195 LEU N N 118.184 0.1 1 359 196 196 LYS H H 8.449 0.02 1 360 196 196 LYS N N 118.856 0.1 1 361 197 197 LYS H H 7.322 0.02 1 362 197 197 LYS N N 115.357 0.1 1 363 198 198 GLN H H 7.331 0.02 1 364 198 198 GLN N N 115.886 0.1 1 365 199 199 LEU H H 8.045 0.02 1 366 199 199 LEU N N 117.880 0.1 1 367 201 201 GLY H H 8.415 0.02 1 368 201 201 GLY N N 108.542 0.1 1 369 202 202 VAL H H 8.081 0.02 1 370 202 202 VAL N N 120.174 0.1 1 371 203 203 LYS H H 8.393 0.02 1 372 203 203 LYS N N 125.114 0.1 1 373 204 204 SER H H 8.397 0.02 1 374 204 204 SER N N 117.855 0.1 1 375 205 205 GLU H H 8.541 0.02 1 376 205 205 GLU N N 123.124 0.1 1 377 206 206 GLY H H 8.408 0.02 1 378 206 206 GLY N N 109.647 0.1 1 379 207 207 LYS H H 8.157 0.02 1 380 207 207 LYS N N 120.981 0.1 1 381 208 208 ARG H H 8.435 0.02 1 382 208 208 ARG N N 122.784 0.1 1 383 210 210 GLY H H 8.584 0.02 1 384 210 210 GLY N N 110.467 0.1 1 385 211 211 ASP H H 8.223 0.02 1 386 211 211 ASP N N 120.127 0.1 1 387 212 212 GLU H H 8.414 0.02 1 388 212 212 GLU N N 120.508 0.1 1 389 213 213 VAL H H 8.099 0.02 1 390 213 213 VAL N N 119.796 0.1 1 391 214 214 ASP H H 7.960 0.02 1 392 214 214 ASP N N 128.581 0.1 1 stop_ save_ save_bound_DNA _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'DNA (45-MER)' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DG H1' H 5.956 0.02 1 2 1 1 DG H2' H 2.744 0.02 2 3 1 1 DG H2'' H 2.814 0.02 2 4 1 1 DG H3' H 4.963 0.02 1 5 1 1 DG H8 H 7.997 0.02 1 6 2 2 DC H1' H 6.137 0.02 1 7 2 2 DC H2' H 2.102 0.02 2 8 2 2 DC H2'' H 2.556 0.02 2 9 2 2 DC H3' H 4.856 0.02 1 10 2 2 DC H5 H 5.295 0.02 1 11 2 2 DC H6 H 7.500 0.02 1 12 3 3 DT H1' H 5.714 0.02 1 13 3 3 DT H3 H 13.799 0.02 1 14 3 3 DT H3' H 4.864 0.02 1 15 3 3 DT H6 H 7.306 0.02 1 16 3 3 DT H71 H 1.598 0.02 1 17 3 3 DT H72 H 1.598 0.02 1 18 3 3 DT H73 H 1.598 0.02 1 19 4 4 DG H1 H 12.854 0.02 1 20 4 4 DG H1' H 5.665 0.02 1 21 4 4 DG H2' H 2.683 0.02 2 22 4 4 DG H2'' H 2.777 0.02 2 23 4 4 DG H3' H 5.005 0.02 1 24 4 4 DG H8 H 7.881 0.02 1 25 5 5 DG H1 H 12.889 0.02 1 26 5 5 DG H1' H 5.877 0.02 1 27 5 5 DG H2' H 2.573 0.02 2 28 5 5 DG H2'' H 2.697 0.02 2 29 5 5 DG H3' H 4.969 0.02 1 30 5 5 DG H4' H 4.404 0.02 1 31 5 5 DG H8 H 7.763 0.02 1 32 5 5 DG H21 H 6.155 0.02 1 33 6 6 DC H1' H 5.944 0.02 1 34 6 6 DC H2' H 2.112 0.02 2 35 6 6 DC H2'' H 2.531 0.02 2 36 6 6 DC H5 H 5.252 0.02 1 37 6 6 DC H6 H 7.366 0.02 1 38 6 6 DC H41 H 8.018 0.02 1 39 7 7 DT H1' H 6.044 0.02 1 40 7 7 DT H2' H 2.176 0.02 2 41 7 7 DT H2'' H 2.615 0.02 2 42 7 7 DT H3 H 14.022 0.02 1 43 7 7 DT H3' H 4.864 0.02 1 44 7 7 DT H6 H 7.452 0.02 1 45 7 7 DT H71 H 1.598 0.02 1 46 7 7 DT H72 H 1.598 0.02 1 47 7 7 DT H73 H 1.598 0.02 1 48 8 8 DT H1' H 6.073 0.02 1 49 8 8 DT H2' H 1.980 0.02 2 50 8 8 DT H2'' H 2.418 0.02 2 51 8 8 DT H3 H 13.915 0.02 1 52 8 8 DT H3' H 4.858 0.02 1 53 8 8 DT H5' H 4.114 0.02 1 54 8 8 DT H5'' H 4.199 0.02 1 55 8 8 DT H6 H 7.404 0.02 1 56 8 8 DT H71 H 1.701 0.02 1 57 8 8 DT H72 H 1.701 0.02 1 58 8 8 DT H73 H 1.701 0.02 1 59 9 9 DC H1' H 6.003 0.02 1 60 9 9 DC H2' H 1.731 0.02 2 61 9 9 DC H2'' H 2.194 0.02 2 62 9 9 DC H3' H 4.822 0.02 1 63 9 9 DC H5 H 5.528 0.02 1 64 9 9 DC H6 H 7.278 0.02 1 65 9 9 DC H41 H 8.712 0.02 1 66 10 10 DG H1' H 5.821 0.02 1 67 10 10 DG H2' H 2.713 0.02 2 68 10 10 DG H2'' H 2.796 0.02 2 69 10 10 DG H3' H 5.076 0.02 1 70 10 10 DG H4' H 4.492 0.02 1 71 10 10 DG H8 H 8.102 0.02 1 72 11 11 DT H1' H 6.031 0.02 1 73 11 11 DT H2' H 1.640 0.02 2 74 11 11 DT H2'' H 1.925 0.02 2 75 11 11 DT H3' H 4.425 0.02 1 76 11 11 DT H6 H 7.509 0.02 1 77 11 11 DT H71 H 1.829 0.02 1 78 11 11 DT H72 H 1.829 0.02 1 79 11 11 DT H73 H 1.829 0.02 1 80 12 12 DA H1' H 6.083 0.02 1 81 12 12 DA H2 H 7.840 0.02 1 82 12 12 DA H2' H 2.293 0.02 2 83 12 12 DA H2'' H 2.555 0.02 2 84 12 12 DA H3' H 4.708 0.02 1 85 12 12 DA H4' H 3.982 0.02 1 86 12 12 DA H8 H 7.997 0.02 1 87 13 13 DA H1' H 6.038 0.02 1 88 13 13 DA H2' H 2.343 0.02 2 89 13 13 DA H2'' H 2.558 0.02 2 90 13 13 DA H3' H 4.853 0.02 1 91 13 13 DA H8 H 7.927 0.02 1 92 14 14 DG H1 H 12.803 0.02 1 93 14 14 DG H1' H 4.803 0.02 1 94 14 14 DG H2' H 2.549 0.02 2 95 14 14 DG H2'' H 2.619 0.02 2 96 14 14 DG H3' H 4.922 0.02 1 97 14 14 DG H8 H 7.994 0.02 1 98 14 14 DG H21 H 7.053 0.02 1 99 15 15 DA H1' H 5.847 0.02 1 100 15 15 DA H2 H 7.374 0.02 1 101 15 15 DA H2' H 2.707 0.02 2 102 15 15 DA H2'' H 2.867 0.02 2 103 15 15 DA H3' H 5.153 0.02 1 104 15 15 DA H8 H 8.161 0.02 1 105 16 16 DA H1' H 5.995 0.02 1 106 16 16 DA H2 H 7.595 0.02 1 107 16 16 DA H2' H 2.608 0.02 2 108 16 16 DA H2'' H 2.830 0.02 2 109 16 16 DA H3' H 5.056 0.02 1 110 16 16 DA H8 H 8.054 0.02 1 111 17 17 DG H1 H 12.724 0.02 1 112 17 17 DG H1' H 5.716 0.02 1 113 17 17 DG H2' H 2.465 0.02 2 114 17 17 DG H2'' H 2.600 0.02 2 115 17 17 DG H3' H 4.933 0.02 1 116 17 17 DG H8 H 7.597 0.02 1 117 18 18 DC H1' H 5.924 0.02 1 118 18 18 DC H2' H 2.018 0.02 2 119 18 18 DC H2'' H 2.427 0.02 2 120 18 18 DC H3' H 4.783 0.02 1 121 18 18 DC H5 H 5.223 0.02 1 122 18 18 DC H6 H 7.311 0.02 1 123 18 18 DC H41 H 7.980 0.02 1 124 19 19 DC H1' H 5.439 0.02 1 125 19 19 DC H2' H 1.974 0.02 2 126 19 19 DC H2'' H 2.336 0.02 2 127 19 19 DC H3' H 4.875 0.02 1 128 19 19 DC H5 H 5.571 0.02 1 129 19 19 DC H6 H 7.459 0.02 1 130 19 19 DC H41 H 8.449 0.02 1 131 20 20 DA H1' H 6.077 0.02 1 132 20 20 DA H2 H 7.616 0.02 1 133 20 20 DA H2' H 2.715 0.02 2 134 20 20 DA H2'' H 2.864 0.02 2 135 20 20 DA H3' H 5.016 0.02 1 136 20 20 DA H8 H 8.214 0.02 1 137 21 21 DG H1' H 5.973 0.02 1 138 21 21 DG H2' H 2.449 0.02 2 139 21 21 DG H2'' H 2.567 0.02 2 140 21 21 DG H3' H 4.923 0.02 1 141 21 21 DG H8 H 7.652 0.02 1 142 22 22 DC H1' H 6.169 0.02 1 143 22 22 DC H2' H 2.278 0.02 2 144 22 22 DC H2'' H 2.327 0.02 2 145 22 22 DC H5 H 5.330 0.02 1 146 22 22 DC H6 H 7.316 0.02 1 147 23 23 DT H1' H 6.261 0.02 1 148 23 23 DT H2' H 2.308 0.02 2 149 23 23 DT H2'' H 2.446 0.02 2 150 23 23 DT H3' H 4.861 0.02 1 151 23 23 DT H6 H 7.614 0.02 1 152 23 23 DT H71 H 1.842 0.02 1 153 23 23 DT H72 H 1.842 0.02 1 154 23 23 DT H73 H 1.842 0.02 1 155 24 24 DC H1' H 5.852 0.02 1 156 24 24 DC H3' H 4.838 0.02 1 157 24 24 DC H5 H 6.035 0.02 1 158 24 24 DC H6 H 7.692 0.02 1 159 25 25 DG H1 H 13.073 0.02 1 160 25 25 DG H1' H 5.902 0.02 1 161 25 25 DG H8 H 7.979 0.02 1 162 26 26 DC H1' H 5.820 0.02 1 163 26 26 DC H5 H 5.427 0.02 1 164 26 26 DC H6 H 7.344 0.02 1 165 26 26 DC H41 H 8.418 0.02 1 166 27 27 DG H1 H 13.117 0.02 1 167 27 27 DG H1' H 5.567 0.02 1 168 27 27 DG H3' H 4.995 0.02 1 169 27 27 DG H8 H 7.929 0.02 1 170 27 27 DG H21 H 6.686 0.02 1 171 28 28 DG H1 H 12.882 0.02 1 172 28 28 DG H1' H 6.006 0.02 1 173 28 28 DG H2' H 2.530 0.02 2 174 28 28 DG H2'' H 2.789 0.02 2 175 28 28 DG H3' H 5.004 0.02 1 176 28 28 DG H8 H 7.774 0.02 1 177 29 29 DT H1' H 6.015 0.02 1 178 29 29 DT H2' H 2.071 0.02 2 179 29 29 DT H2'' H 2.494 0.02 2 180 29 29 DT H3 H 13.618 0.02 1 181 29 29 DT H3' H 4.862 0.02 1 182 29 29 DT H6 H 7.193 0.02 1 183 29 29 DT H71 H 1.341 0.02 1 184 29 29 DT H72 H 1.341 0.02 1 185 29 29 DT H73 H 1.341 0.02 1 186 30 30 DC H1' H 5.418 0.02 1 187 30 30 DC H2' H 2.014 0.02 2 188 30 30 DC H2'' H 2.343 0.02 2 189 30 30 DC H3' H 4.867 0.02 1 190 30 30 DC H5 H 5.678 0.02 1 191 30 30 DC H6 H 7.508 0.02 1 192 30 30 DC H41 H 8.496 0.02 1 193 31 31 DA H1' H 6.055 0.02 1 194 31 31 DA H2 H 7.725 0.02 1 195 31 31 DA H2' H 2.728 0.02 2 196 31 31 DA H2'' H 2.854 0.02 2 197 31 31 DA H3' H 5.050 0.02 1 198 31 31 DA H8 H 8.182 0.02 1 199 32 32 DG H1 H 12.835 0.02 1 200 32 32 DG H1' H 5.657 0.02 1 201 32 32 DG H2' H 2.407 0.02 2 202 32 32 DG H2'' H 2.615 0.02 2 203 32 32 DG H3' H 4.902 0.02 1 204 32 32 DG H8 H 7.600 0.02 1 205 32 32 DG H21 H 6.466 0.02 1 206 33 33 DC H1' H 6.120 0.02 1 207 33 33 DC H2' H 1.982 0.02 2 208 33 33 DC H2'' H 2.619 0.02 2 209 33 33 DC H3' H 4.757 0.02 1 210 33 33 DC H4' H 4.379 0.02 1 211 33 33 DC H5 H 5.353 0.02 5 212 33 33 DC H6 H 7.428 0.02 1 213 34 34 DT H1' H 6.383 0.02 1 214 34 34 DT H2' H 1.939 0.02 2 215 34 34 DT H2'' H 2.267 0.02 2 216 34 34 DT H3' H 4.804 0.02 1 217 34 34 DT H4' H 4.373 0.02 1 218 34 34 DT H6 H 7.885 0.02 1 219 34 34 DT H71 H 2.017 0.02 1 220 34 34 DT H72 H 2.017 0.02 1 221 34 34 DT H73 H 2.017 0.02 1 222 35 35 DT H1' H 5.428 0.02 1 223 35 35 DT H2' H 1.778 0.02 2 224 35 35 DT H2'' H 2.074 0.02 2 225 35 35 DT H3' H 4.604 0.02 1 226 35 35 DT H6 H 7.562 0.02 1 227 35 35 DT H71 H 1.328 0.02 1 228 35 35 DT H72 H 1.328 0.02 1 229 35 35 DT H73 H 1.328 0.02 1 230 36 36 DG H1' H 6.153 0.02 1 231 36 36 DG H2' H 2.760 0.02 2 232 36 36 DG H2'' H 3.009 0.02 2 233 36 36 DG H3' H 4.837 0.02 1 234 36 36 DG H8 H 7.941 0.02 1 235 37 37 DC H1' H 6.251 0.02 1 236 37 37 DC H2' H 2.027 0.02 2 237 37 37 DC H2'' H 2.686 0.02 2 238 37 37 DC H4' H 4.332 0.02 1 239 37 37 DC H5 H 5.374 0.02 1 240 37 37 DC H6 H 7.495 0.02 1 241 37 37 DC H41 H 8.259 0.02 1 242 38 38 DT H1' H 5.949 0.02 1 243 38 38 DT H2' H 1.988 0.02 2 244 38 38 DT H2'' H 2.410 0.02 2 245 38 38 DT H3 H 13.944 0.02 1 246 38 38 DT H3' H 4.902 0.02 1 247 38 38 DT H6 H 7.304 0.02 1 248 38 38 DT H71 H 1.641 0.02 1 249 38 38 DT H72 H 1.641 0.02 1 250 38 38 DT H73 H 1.641 0.02 1 251 39 39 DG H1 H 12.650 0.02 1 252 39 39 DG H1' H 5.437 0.02 1 253 39 39 DG H2' H 2.735 0.02 2 254 39 39 DG H2'' H 2.794 0.02 2 255 39 39 DG H8 H 7.944 0.02 1 256 39 39 DG H21 H 6.695 0.02 1 257 40 40 DA H1' H 6.244 0.02 1 258 40 40 DA H2 H 7.807 0.02 1 259 40 40 DA H2' H 2.683 0.02 2 260 40 40 DA H2'' H 2.924 0.02 2 261 40 40 DA H3' H 5.045 0.02 1 262 40 40 DA H8 H 8.214 0.02 1 263 41 41 DC H1' H 5.805 0.02 1 264 41 41 DC H2' H 1.949 0.02 2 265 41 41 DC H2'' H 2.408 0.02 2 266 41 41 DC H3' H 4.776 0.02 1 267 41 41 DC H5 H 5.253 0.02 1 268 41 41 DC H6 H 7.225 0.02 1 269 41 41 DC H41 H 7.969 0.02 1 270 42 42 DC H1' H 5.527 0.02 1 271 42 42 DC H2' H 1.974 0.02 2 272 42 42 DC H2'' H 2.370 0.02 2 273 42 42 DC H3' H 4.873 0.02 1 274 42 42 DC H5 H 5.570 0.02 1 275 42 42 DC H6 H 7.362 0.02 1 276 42 42 DC H41 H 8.466 0.02 1 277 43 43 DG H1 H 12.922 0.02 1 278 43 43 DG H1' H 5.940 0.02 1 279 43 43 DG H2' H 2.649 0.02 2 280 43 43 DG H2'' H 2.704 0.02 2 281 43 43 DG H3' H 4.925 0.02 1 282 43 43 DG H8 H 7.893 0.02 1 283 44 44 DC H1' H 5.807 0.02 1 284 44 44 DC H2' H 1.686 0.02 2 285 44 44 DC H2'' H 2.075 0.02 2 286 44 44 DC H3' H 4.952 0.02 1 287 44 44 DC H5 H 5.442 0.02 1 288 44 44 DC H6 H 7.245 0.02 1 289 44 44 DC H41 H 8.343 0.02 1 290 45 45 DG H1' H 5.995 0.02 1 291 45 45 DG H2' H 2.280 0.02 2 292 45 45 DG H2'' H 2.733 0.02 2 293 45 45 DG H3' H 4.665 0.02 1 294 45 45 DG H4' H 4.178 0.02 1 295 45 45 DG H8 H 8.265 0.02 1 stop_ save_