data_5349 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PBX Homeodomain-DNA complex ; _BMRB_accession_number 5349 _BMRB_flat_file_name bmr5349.str _Entry_type new _Submission_date 2002-04-19 _Accession_date 2002-04-22 _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 Sprules Tara . . 2 Green Nancy C. . 3 Featherstone Mark S. . 4 Gehring Kalle . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 706 "13C chemical shifts" 317 "15N chemical shifts" 89 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2003-01-06 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Lock and Key Binding of the HOX YPWM Peptide to the PBX Homeodomain' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sprules Tara . . 2 Green Nancy C. . 3 Featherstone Mark S. . 4 Gehring Kalle . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 278 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1053 _Page_last 1058 _Year 2003 _Details . loop_ _Keyword 'PBX-DNA complex' 'PBX homeodomain' stop_ save_ ################################## # Molecular system description # ################################## save_system_PBX-DNA_complex _Saveframe_category molecular_system _Mol_system_name 'Extended PBX Homeodomain-DNA complex' _Abbreviation_common 'PBX-DNA complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Extended PBX Homeodomain' $PBX '14mer DNA duplex' $DNA stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state heterodimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'transcription factor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PBX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'PBX homeodomain' _Abbreviation_common 'PBX HD' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; MARRKRRNFNKQATEILNEY FYSHLSNPYPSEEAKEELAK KSGITVSQVSNWFGNKRIRY KKNIGKFQEEANIYAAKTAV TA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 ALA 3 2 ARG 4 3 ARG 5 4 LYS 6 5 ARG 7 6 ARG 8 7 ASN 9 8 PHE 10 9 ASN 11 10 LYS 12 11 GLN 13 12 ALA 14 13 THR 15 14 GLU 16 15 ILE 17 16 LEU 18 17 ASN 19 18 GLU 20 19 TYR 21 20 PHE 22 21 TYR 23 22 SER 24 23 HIS 25 23a LEU 26 23b SER 27 23c ASN 28 24 PRO 29 25 TYR 30 26 PRO 31 27 SER 32 28 GLU 33 29 GLU 34 30 ALA 35 31 LYS 36 32 GLU 37 33 GLU 38 34 LEU 39 35 ALA 40 36 LYS 41 37 LYS 42 38 SER 43 39 GLY 44 40 ILE 45 41 THR 46 42 VAL 47 43 SER 48 44 GLN 49 45 VAL 50 46 SER 51 47 ASN 52 48 TRP 53 49 PHE 54 50 GLY 55 51 ASN 56 52 LYS 57 53 ARG 58 54 ILE 59 55 ARG 60 56 TYR 61 57 LYS 62 58 LYS 63 59 ASN 64 60 ILE 65 61 GLY 66 62 LYS 67 63 PHE 68 64 GLN 69 65 GLU 70 66 GLU 71 67 ALA 72 68 ASN 73 69 ILE 74 70 TYR 75 71 ALA 76 72 ALA 77 73 LYS 78 74 THR 79 75 ALA 80 76 VAL 81 77 THR 82 78 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4357 Pbx1-HD-short 98.78 87 98.77 98.77 9.32e-50 BMRB 4358 Pbx1-HD-long 98.78 87 98.77 98.77 9.32e-50 BMRB 4359 Pbx1 98.78 87 98.77 98.77 9.32e-50 PDB 1B72 "Pbx1, Homeobox Protein Hox-B1DNA TERNARY COMPLEX" 98.78 87 98.77 98.77 9.32e-50 PDB 1LFU "Nmr Solution Stucture Of The Extended Pbx Homeodomain Bound To Dna" 100.00 82 100.00 100.00 3.25e-51 PDB 1PUF "Crystal Structure Of Hoxa9 And Pbx1 Homeodomains Bound To Dna" 89.02 73 98.63 98.63 5.57e-44 DBJ BAA96135 "PBX1A [Gallus gallus]" 98.78 430 98.77 98.77 3.34e-48 DBJ BAA96136 "PBX1B [Gallus gallus]" 98.78 347 98.77 98.77 2.20e-48 DBJ BAB83538 "pre-B-cell leukemia transcription factor 1 [Macaca fascicularis]" 98.78 325 97.53 97.53 8.93e-48 DBJ BAF84104 "unnamed protein product [Homo sapiens]" 98.78 430 98.77 98.77 3.52e-48 DBJ BAG10741 "pre-B-cell leukemia transcription factor 1 [synthetic construct]" 98.78 430 98.77 98.77 3.41e-48 GB AAA21832 "homeobox protein [Mus musculus]" 98.78 347 98.77 98.77 1.53e-48 GB AAA36484 "homeobox-containing protein, partial [Homo sapiens]" 98.78 342 98.77 98.77 1.42e-48 GB AAA36764 "E2A/PRL fusion protein, partial [Homo sapiens]" 98.78 550 98.77 98.77 9.58e-45 GB AAA60031 "PBX1a [Homo sapiens]" 98.78 430 98.77 98.77 3.41e-48 GB AAB71191 "PBX1a [Mus musculus]" 98.78 430 98.77 98.77 3.41e-48 PIR B33061 "homeotic protein prl - human" 98.78 342 98.77 98.77 1.42e-48 REF NP_001094151 "pre-B-cell leukemia transcription factor 1 isoform b [Rattus norvegicus]" 98.78 347 98.77 98.77 1.53e-48 REF NP_001128334 "pre-B-cell leukemia transcription factor 1 isoform a [Rattus norvegicus]" 98.78 430 98.77 98.77 3.41e-48 REF NP_001179697 "pre-B-cell leukemia transcription factor 1 [Bos taurus]" 98.78 430 98.77 98.77 3.41e-48 REF NP_001191890 "pre-B-cell leukemia transcription factor 1 isoform 2 [Homo sapiens]" 98.78 347 98.77 98.77 1.53e-48 REF NP_001191892 "pre-B-cell leukemia transcription factor 1 isoform 3 [Homo sapiens]" 98.78 420 98.77 98.77 6.73e-48 SP P40424 "RecName: Full=Pre-B-cell leukemia transcription factor 1; AltName: Full=Homeobox protein PBX1; AltName: Full=Homeobox protein P" 98.78 430 98.77 98.77 3.41e-48 SP P41778 "RecName: Full=Pre-B-cell leukemia transcription factor 1; AltName: Full=Homeobox protein PBX1 [Mus musculus]" 98.78 430 98.77 98.77 3.41e-48 TPG DAA32038 "TPA: pre-B-cell leukemia homeobox 1 [Bos taurus]" 98.78 430 98.77 98.77 3.41e-48 stop_ save_ save_DNA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA _Abbreviation_common DNA _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 28 _Mol_residue_sequence ; GCGCATGATTGCCCGGGCAA TCATGCGC ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DG 4 DC 5 DA 6 DT 7 DG 8 DA 9 DT 10 DT 11 DG 12 DC 13 DC 14 DC 15 DG 16 DG 17 DG 18 DC 19 DA 20 DA 21 DT 22 DC 23 DA 24 DT 25 DG 26 DC 27 DG 28 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $PBX Mouse 10090 Eukaryota Metazoa . . PBX1 . $DNA . . . . . . . 'The sequence was not derived from a natural source.' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $PBX 'recombinant technology' 'E. coli' . . 'BL21 Gold' plasmid pET11a $DNA 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PBX 1.5 mM [U-15N] $DNA 1.5 mM . DSS 0.2 mM . 'sodium phosphate' 10 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PBX 1.9 mM '[U-15N; U-13C]' $DNA 1.9 mM . DSS 0.2 mM . 'sodium phosphate' 10 mM . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PBX 1.4 mM . $DNA 1.4 mM . DSS 0.2 mM . 'sodium phosphate' 10 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC-NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-NOESY' _Sample_label . save_ save_13C_HSQC-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY' _Sample_label . save_ save_HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_2D_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_13C-filtered_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filtered NOESY' _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC-NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '13C-filtered NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_standard_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 0.05 n/a temperature 303 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_PBX_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Extended PBX Homeodomain' _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 MET CA C 55.5 0.20 1 2 . 1 MET HA H 4.47 0.01 1 3 . 1 MET CB C 33.1 0.20 1 4 . 1 MET HB2 H 2.08 0.01 2 5 . 1 MET HB3 H 2.02 0.01 2 6 . 1 MET CG C 31.1 0.20 1 7 . 1 MET HG2 H 2.65 0.01 1 8 . 1 MET HG3 H 2.65 0.01 1 9 . 1 MET HE H 2.15 0.01 1 10 . 1 MET CE C 17.0 0.20 1 11 . 2 ALA N N 127.2 0.25 1 12 . 2 ALA H H 8.53 0.01 1 13 . 2 ALA CA C 52.4 0.20 1 14 . 2 ALA HA H 4.40 0.01 1 15 . 2 ALA HB H 1.44 0.01 1 16 . 2 ALA CB C 19.4 0.20 1 17 . 3 ARG N N 123.7 0.25 1 18 . 3 ARG H H 8.57 0.01 1 19 . 3 ARG CA C 56.1 0.20 1 20 . 3 ARG HA H 4.37 0.01 1 21 . 3 ARG CB C 31.1 0.20 1 22 . 3 ARG HB2 H 1.90 0.01 2 23 . 3 ARG HB3 H 1.82 0.01 2 24 . 3 ARG CG C 27.5 0.20 1 25 . 3 ARG HG2 H 1.74 0.01 2 26 . 3 ARG HG3 H 1.69 0.01 2 27 . 3 ARG CD C 43.5 0.20 1 28 . 3 ARG HD2 H 3.25 0.01 1 29 . 3 ARG HD3 H 3.25 0.01 1 30 . 4 ARG N N 121.6 0.25 1 31 . 4 ARG H H 8.43 0.01 1 32 . 4 ARG CA C 55.7 0.20 1 33 . 4 ARG HA H 4.38 0.01 1 34 . 4 ARG CB C 31.3 0.20 1 35 . 4 ARG HB2 H 1.91 0.01 2 36 . 4 ARG HB3 H 1.80 0.01 2 37 . 4 ARG CG C 27.4 0.20 1 38 . 4 ARG HG2 H 1.69 0.01 1 39 . 4 ARG HG3 H 1.69 0.01 1 40 . 4 ARG CD C 43.5 0.20 1 41 . 4 ARG HD2 H 3.26 0.01 1 42 . 4 ARG HD3 H 3.26 0.01 1 43 . 5 LYS N N 123.2 0.25 1 44 . 5 LYS H H 8.34 0.01 1 45 . 5 LYS CA C 56.0 0.20 1 46 . 5 LYS HA H 4.35 0.01 1 47 . 5 LYS CB C 33.3 0.20 1 48 . 5 LYS HB2 H 1.81 0.01 2 49 . 5 LYS HB3 H 1.77 0.01 2 50 . 5 LYS CG C 24.9 0.20 1 51 . 5 LYS HG2 H 1.48 0.01 1 52 . 5 LYS HG3 H 1.48 0.01 1 53 . 5 LYS CD C 28.9 0.20 1 54 . 5 LYS HD2 H 1.73 0.01 1 55 . 5 LYS HD3 H 1.73 0.01 1 56 . 5 LYS CE C 42.1 0.20 1 57 . 5 LYS HE2 H 3.03 0.01 1 58 . 5 LYS HE3 H 3.03 0.01 1 59 . 6 ARG N N 126.5 0.25 1 60 . 6 ARG H H 8.48 0.01 1 61 . 6 ARG CA C 56.5 0.20 1 62 . 6 ARG HA H 4.21 0.01 1 63 . 6 ARG CB C 31.5 0.20 1 64 . 6 ARG HB2 H 1.78 0.01 2 65 . 6 ARG HB3 H 1.74 0.01 2 66 . 6 ARG HG2 H 1.39 0.01 1 67 . 6 ARG HG3 H 1.39 0.01 1 68 . 6 ARG CD C 43.1 0.20 1 69 . 6 ARG HD2 H 2.97 0.01 1 70 . 6 ARG HD3 H 2.97 0.01 1 71 . 7 ARG N N 123.5 0.25 1 72 . 7 ARG H H 7.98 0.01 1 73 . 7 ARG CA C 54.8 0.20 1 74 . 7 ARG HA H 4.37 0.01 1 75 . 7 ARG CB C 32.3 0.20 1 76 . 7 ARG HB2 H 1.86 0.01 2 77 . 7 ARG HB3 H 1.72 0.01 2 78 . 7 ARG CG C 26.9 0.20 1 79 . 7 ARG HG2 H 1.68 0.01 1 80 . 7 ARG HG3 H 1.68 0.01 1 81 . 7 ARG CD C 43.4 0.20 1 82 . 7 ARG HD2 H 3.26 0.01 1 83 . 7 ARG HD3 H 3.26 0.01 1 84 . 8 ASN N N 121.4 0.25 1 85 . 8 ASN H H 8.54 0.01 1 86 . 8 ASN CA C 52.7 0.20 1 87 . 8 ASN HA H 4.54 0.01 1 88 . 8 ASN CB C 38.4 0.20 1 89 . 8 ASN HB2 H 2.92 0.01 2 90 . 8 ASN HB3 H 2.66 0.01 2 91 . 8 ASN ND2 N 111.9 0.25 1 92 . 8 ASN HD21 H 7.59 0.01 2 93 . 8 ASN HD22 H 7.18 0.01 2 94 . 9 PHE N N 123.9 0.25 1 95 . 9 PHE H H 9.34 0.01 1 96 . 9 PHE CA C 55.4 0.20 1 97 . 9 PHE HA H 4.93 0.01 1 98 . 9 PHE CB C 38.5 0.20 1 99 . 9 PHE HB2 H 3.28 0.01 2 100 . 9 PHE HB3 H 2.99 0.01 2 101 . 9 PHE CD1 C 130.8 0.20 3 102 . 9 PHE CE1 C 131.7 0.20 3 103 . 9 PHE CZ C 129.5 0.20 1 104 . 9 PHE HZ H 7.54 0.01 1 105 . 9 PHE HD1 H 7.27 0.01 1 106 . 9 PHE HD2 H 7.27 0.01 1 107 . 9 PHE HE1 H 7.51 0.01 1 108 . 9 PHE HE2 H 7.51 0.01 1 109 . 10 ASN N N 121.2 0.25 1 110 . 10 ASN H H 8.89 0.01 1 111 . 10 ASN CA C 52.9 0.20 1 112 . 10 ASN HA H 4.68 0.01 1 113 . 10 ASN CB C 38.9 0.20 1 114 . 10 ASN HB2 H 3.24 0.01 2 115 . 10 ASN HB3 H 3.03 0.01 2 116 . 10 ASN ND2 N 113.8 0.25 1 117 . 10 ASN HD21 H 7.71 0.01 2 118 . 10 ASN HD22 H 7.06 0.01 2 119 . 11 LYS N N 122.4 0.25 1 120 . 11 LYS H H 8.70 0.01 1 121 . 11 LYS CA C 59.2 0.20 1 122 . 11 LYS HA H 4.20 0.01 1 123 . 11 LYS CB C 32.5 0.20 1 124 . 11 LYS HB2 H 1.95 0.01 2 125 . 11 LYS HB3 H 1.91 0.01 2 126 . 12 GLN N N 118.7 0.25 1 127 . 12 GLN H H 8.39 0.01 1 128 . 12 GLN CA C 59.2 0.20 1 129 . 12 GLN HA H 4.15 0.01 1 130 . 12 GLN CB C 28.1 0.20 1 131 . 12 GLN HB2 H 2.19 0.01 2 132 . 12 GLN HB3 H 2.08 0.01 2 133 . 12 GLN CG C 34.5 0.20 1 134 . 12 GLN HG2 H 2.47 0.01 1 135 . 12 GLN HG3 H 2.47 0.01 1 136 . 12 GLN NE2 N 112.8 0.25 1 137 . 12 GLN HE21 H 7.50 0.01 1 138 . 12 GLN HE22 H 6.90 0.01 1 139 . 13 ALA N N 121.8 0.25 1 140 . 13 ALA H H 7.85 0.01 1 141 . 13 ALA CA C 54.9 0.20 1 142 . 13 ALA HA H 4.00 0.01 1 143 . 13 ALA HB H 1.42 0.01 1 144 . 13 ALA CB C 18.4 0.20 1 145 . 14 THR N N 111.7 0.25 1 146 . 14 THR H H 8.01 0.01 1 147 . 14 THR CA C 66.8 0.20 1 148 . 14 THR HA H 3.61 0.01 1 149 . 14 THR CB C 68.5 0.20 1 150 . 14 THR HB H 4.37 0.01 1 151 . 14 THR HG2 H 1.48 0.01 1 152 . 14 THR CG2 C 23.1 0.20 1 153 . 15 GLU N N 122.4 0.25 1 154 . 15 GLU H H 8.31 0.01 1 155 . 15 GLU CA C 60.0 0.20 1 156 . 15 GLU HA H 4.33 0.01 1 157 . 15 GLU CB C 29.7 0.20 1 158 . 15 GLU HB2 H 2.30 0.01 2 159 . 15 GLU HB3 H 2.19 0.01 2 160 . 15 GLU CG C 37.8 0.20 1 161 . 15 GLU HG2 H 2.61 0.01 2 162 . 15 GLU HG3 H 2.47 0.01 2 163 . 16 ILE N N 121.2 0.25 1 164 . 16 ILE H H 7.37 0.01 1 165 . 16 ILE CA C 64.3 0.20 1 166 . 16 ILE HA H 3.78 0.01 1 167 . 16 ILE CB C 38.2 0.20 1 168 . 16 ILE HB H 1.98 0.01 1 169 . 16 ILE HG2 H 0.85 0.01 1 170 . 16 ILE CG2 C 17.7 0.20 2 171 . 16 ILE CG1 C 29.4 0.20 2 172 . 16 ILE HG12 H 1.72 0.01 2 173 . 16 ILE HG13 H 1.27 0.01 2 174 . 16 ILE HD1 H 0.79 0.01 1 175 . 16 ILE CD1 C 13.7 0.20 1 176 . 17 LEU N N 122.5 0.25 1 177 . 17 LEU H H 7.69 0.01 1 178 . 17 LEU CA C 58.3 0.20 1 179 . 17 LEU HA H 3.59 0.01 1 180 . 17 LEU CB C 37.6 0.20 1 181 . 17 LEU HB2 H 0.37 0.01 2 182 . 17 LEU HB3 H -1.03 0.01 2 183 . 17 LEU CG C 25.8 0.20 1 184 . 17 LEU HG H 1.38 0.01 1 185 . 17 LEU HD1 H -0.35 0.01 2 186 . 17 LEU HD2 H 0.43 0.01 2 187 . 17 LEU CD1 C 23.4 0.20 2 188 . 17 LEU CD2 C 22.9 0.20 2 189 . 18 ASN N N 119.1 0.25 1 190 . 18 ASN H H 8.54 0.01 1 191 . 18 ASN CA C 56.3 0.20 1 192 . 18 ASN HA H 4.65 0.01 1 193 . 18 ASN CB C 37.8 0.20 1 194 . 18 ASN HB2 H 2.76 0.01 2 195 . 18 ASN HB3 H 1.95 0.01 2 196 . 18 ASN ND2 N 111.9 0.25 1 197 . 18 ASN HD21 H 7.61 0.01 2 198 . 18 ASN HD22 H 6.82 0.01 2 199 . 19 GLU N N 120.8 0.25 1 200 . 19 GLU H H 8.43 0.01 1 201 . 19 GLU CA C 60.3 0.20 1 202 . 19 GLU HA H 4.01 0.01 1 203 . 19 GLU CB C 29.2 0.20 1 204 . 19 GLU HB2 H 2.38 0.01 2 205 . 19 GLU HB3 H 2.25 0.01 2 206 . 19 GLU CG C 36.9 0.20 1 207 . 19 GLU HG2 H 2.65 0.01 2 208 . 19 GLU HG3 H 2.39 0.01 2 209 . 20 TYR N N 120.6 0.25 1 210 . 20 TYR H H 7.80 0.01 1 211 . 20 TYR CA C 62.5 0.20 1 212 . 20 TYR HA H 4.15 0.01 1 213 . 20 TYR CB C 38.6 0.20 1 214 . 20 TYR HB2 H 3.41 0.01 2 215 . 20 TYR HB3 H 3.21 0.01 2 216 . 20 TYR CD1 C 133.7 0.20 3 217 . 20 TYR CE1 C 116.9 0.20 3 218 . 20 TYR HE1 H 6.28 0.01 1 219 . 20 TYR HE2 H 6.28 0.01 1 220 . 20 TYR HD1 H 7.04 0.01 1 221 . 20 TYR HD2 H 7.04 0.01 1 222 . 21 PHE N N 123.7 0.25 1 223 . 21 PHE H H 9.42 0.01 1 224 . 21 PHE CA C 64.1 0.20 1 225 . 21 PHE HA H 3.97 0.01 1 226 . 21 PHE CB C 39.8 0.20 1 227 . 21 PHE HB2 H 3.31 0.01 2 228 . 21 PHE HB3 H 3.14 0.01 2 229 . 21 PHE CD1 C 131.2 0.20 3 230 . 21 PHE CE1 C 131.1 0.20 3 231 . 21 PHE CZ C 129.4 0.20 1 232 . 21 PHE HZ H 6.38 0.01 1 233 . 21 PHE HD1 H 6.23 0.01 1 234 . 21 PHE HD2 H 6.23 0.01 1 235 . 21 PHE HE1 H 6.42 0.01 1 236 . 21 PHE HE2 H 6.42 0.01 1 237 . 22 TYR N N 113.0 0.25 1 238 . 22 TYR H H 8.84 0.01 1 239 . 22 TYR CA C 62.9 0.20 1 240 . 22 TYR HA H 4.08 0.01 1 241 . 22 TYR CB C 37.5 0.20 1 242 . 22 TYR HB2 H 3.25 0.01 2 243 . 22 TYR HB3 H 2.80 0.01 2 244 . 22 TYR CD1 C 133.5 0.20 3 245 . 22 TYR CE1 C 118.4 0.20 3 246 . 22 TYR HE1 H 6.93 0.01 1 247 . 22 TYR HE2 H 6.93 0.01 1 248 . 22 TYR HD1 H 7.25 0.01 1 249 . 22 TYR HD2 H 7.25 0.01 1 250 . 23 SER N N 114.0 0.25 1 251 . 23 SER H H 7.71 0.01 1 252 . 23 SER CA C 59.4 0.20 1 253 . 23 SER HA H 4.53 0.01 1 254 . 23 SER CB C 63.8 0.20 1 255 . 23 SER HB2 H 3.98 0.01 2 256 . 23 SER HB3 H 3.94 0.01 2 257 . 24 HIS N N 121.6 0.25 1 258 . 24 HIS H H 7.57 0.01 1 259 . 24 HIS CA C 55.7 0.20 1 260 . 24 HIS HA H 4.73 0.01 1 261 . 24 HIS CB C 27.5 0.20 1 262 . 24 HIS HB2 H 3.54 0.01 2 263 . 24 HIS HB3 H 2.30 0.01 2 264 . 24 HIS CD2 C 119.3 0.20 1 265 . 24 HIS CE1 C 135.5 0.20 1 266 . 24 HIS HD2 H 7.09 0.01 1 267 . 24 HIS HE1 H 7.94 0.01 1 268 . 25 LEU N N 122.2 0.25 1 269 . 25 LEU H H 7.12 0.01 1 270 . 25 LEU CA C 58.0 0.20 1 271 . 25 LEU HA H 3.45 0.01 1 272 . 25 LEU CB C 42.6 0.20 1 273 . 25 LEU HB2 H 1.62 0.01 2 274 . 25 LEU HB3 H 1.50 0.01 2 275 . 25 LEU CG C 26.6 0.20 1 276 . 25 LEU HG H 1.55 0.01 1 277 . 25 LEU HD1 H 0.62 0.01 2 278 . 25 LEU HD2 H 0.56 0.01 2 279 . 25 LEU CD1 C 24.9 0.20 2 280 . 25 LEU CD2 C 24.7 0.20 2 281 . 26 SER N N 110.5 0.25 1 282 . 26 SER H H 8.14 0.01 1 283 . 26 SER CA C 59.7 0.20 1 284 . 26 SER HA H 4.29 0.01 1 285 . 26 SER CB C 63.0 0.20 1 286 . 26 SER HB2 H 3.99 0.01 2 287 . 26 SER HB3 H 3.88 0.01 2 288 . 27 ASN N N 116.3 0.25 1 289 . 27 ASN H H 7.66 0.01 1 290 . 27 ASN CA C 52.7 0.20 1 291 . 27 ASN HA H 5.14 0.01 1 292 . 27 ASN CB C 38.5 0.20 1 293 . 27 ASN HB2 H 2.92 0.01 2 294 . 27 ASN HB3 H 2.84 0.01 2 295 . 27 ASN ND2 N 111.3 0.25 1 296 . 27 ASN HD21 H 7.49 0.01 2 297 . 27 ASN HD22 H 6.89 0.01 2 298 . 28 PRO CD C 49.0 0.20 1 299 . 28 PRO CA C 63.5 0.20 1 300 . 28 PRO HA H 4.73 0.01 1 301 . 28 PRO CB C 27.93 0.20 1 302 . 28 PRO HB2 H 2.34 0.01 1 303 . 28 PRO HB3 H 2.34 0.01 1 304 . 28 PRO HD2 H 3.65 0.01 1 305 . 28 PRO HD3 H 3.65 0.01 1 306 . 29 TYR N N 120.8 0.25 1 307 . 29 TYR H H 7.85 0.01 1 308 . 29 TYR CA C 55.7 0.20 1 309 . 29 TYR HA H 4.72 0.01 1 310 . 29 TYR CB C 38.3 0.20 1 311 . 29 TYR HB2 H 2.92 0.01 2 312 . 29 TYR HB3 H 2.67 0.01 2 313 . 29 TYR CD1 C 133.3 0.20 3 314 . 29 TYR CE1 C 117.3 0.20 3 315 . 29 TYR HE1 H 6.86 0.01 1 316 . 29 TYR HE2 H 6.86 0.01 1 317 . 29 TYR HD1 H 7.13 0.01 1 318 . 29 TYR HD2 H 7.13 0.01 1 319 . 30 PRO CD C 50.5 0.20 1 320 . 30 PRO CA C 62.5 0.20 1 321 . 30 PRO HA H 4.22 0.01 1 322 . 30 PRO CB C 30.9 0.20 1 323 . 30 PRO HB2 H 1.45 0.01 2 324 . 30 PRO HB3 H 1.38 0.01 2 325 . 30 PRO CG C 26.2 0.20 1 326 . 30 PRO HG2 H 0.94 0.01 2 327 . 30 PRO HG3 H 0.12 0.01 2 328 . 30 PRO HD2 H 3.40 0.01 2 329 . 30 PRO HD3 H 2.53 0.01 2 330 . 31 SER CA C 57.1 0.20 1 331 . 31 SER HA H 4.44 0.01 1 332 . 31 SER CB C 65.0 0.20 1 333 . 31 SER HB2 H 4.45 0.01 2 334 . 31 SER HB3 H 4.15 0.01 2 335 . 32 GLU N N 122.0 0.25 1 336 . 32 GLU H H 9.09 0.01 1 337 . 32 GLU CA C 60.6 0.20 1 338 . 32 GLU HA H 3.87 0.01 1 339 . 32 GLU CB C 29.0 0.20 1 340 . 32 GLU HB2 H 2.11 0.01 1 341 . 32 GLU HB3 H 2.11 0.01 1 342 . 32 GLU CG C 36.1 0.20 1 343 . 32 GLU HG2 H 2.43 0.01 2 344 . 32 GLU HG3 H 2.36 0.01 2 345 . 33 GLU N N 119.1 0.25 1 346 . 33 GLU H H 8.60 0.01 1 347 . 33 GLU CA C 59.8 0.20 1 348 . 33 GLU HA H 4.08 0.01 1 349 . 33 GLU CB C 29.3 0.20 1 350 . 33 GLU HB2 H 2.04 0.01 2 351 . 33 GLU HB3 H 1.96 0.01 2 352 . 33 GLU CG C 36.8 0.20 1 353 . 33 GLU HG2 H 2.33 0.01 1 354 . 33 GLU HG3 H 2.33 0.01 1 355 . 34 ALA N N 125.1 0.25 1 356 . 34 ALA H H 7.84 0.01 1 357 . 34 ALA CA C 54.8 0.20 1 358 . 34 ALA HA H 4.17 0.01 1 359 . 34 ALA HB H 1.33 0.01 1 360 . 34 ALA CB C 18.0 0.20 1 361 . 35 LYS N N 118.5 0.25 1 362 . 35 LYS H H 8.80 0.01 1 363 . 35 LYS CA C 61.0 0.20 1 364 . 35 LYS HA H 3.63 0.01 1 365 . 35 LYS CB C 33.7 0.20 1 366 . 35 LYS HB2 H 2.11 0.01 2 367 . 35 LYS HB3 H 1.62 0.01 2 368 . 35 LYS CG C 27.0 0.20 1 369 . 35 LYS HG3 H 0.76 0.01 2 370 . 35 LYS CD C 30.5 0.20 1 371 . 35 LYS HD2 H 1.64 0.01 2 372 . 35 LYS HD3 H 1.57 0.01 2 373 . 35 LYS CE C 42.0 0.20 1 374 . 35 LYS HE2 H 2.95 0.01 2 375 . 35 LYS HE3 H 2.73 0.01 2 376 . 36 GLU N N 119.1 0.25 1 377 . 36 GLU H H 7.92 0.01 1 378 . 36 GLU CA C 59.6 0.20 1 379 . 36 GLU HA H 3.90 0.01 1 380 . 36 GLU CB C 29.2 0.20 1 381 . 36 GLU HB2 H 2.20 0.01 2 382 . 36 GLU HB3 H 2.13 0.01 2 383 . 36 GLU CG C 36.3 0.20 1 384 . 36 GLU HG2 H 2.44 0.01 2 385 . 36 GLU HG3 H 2.27 0.01 2 386 . 37 GLU N N 121.6 0.25 1 387 . 37 GLU H H 7.74 0.01 1 388 . 37 GLU CA C 59.5 0.20 1 389 . 37 GLU HA H 4.08 0.01 1 390 . 37 GLU CB C 29.5 0.20 1 391 . 37 GLU HB2 H 2.16 0.01 2 392 . 37 GLU HB3 H 2.12 0.01 2 393 . 37 GLU CG C 36.1 0.20 1 394 . 37 GLU HG2 H 2.36 0.01 2 395 . 37 GLU HG3 H 2.22 0.01 2 396 . 38 LEU N N 120.4 0.25 1 397 . 38 LEU H H 8.48 0.01 1 398 . 38 LEU CA C 57.8 0.20 1 399 . 38 LEU HA H 3.83 0.01 1 400 . 38 LEU CB C 42.4 0.20 1 401 . 38 LEU HB2 H 1.87 0.01 2 402 . 38 LEU HB3 H 1.01 0.01 2 403 . 38 LEU CG C 26.8 0.20 1 404 . 38 LEU HG H 1.59 0.01 1 405 . 38 LEU HD1 H 0.08 0.01 2 406 . 38 LEU HD2 H 0.72 0.01 2 407 . 38 LEU CD1 C 24.8 0.20 2 408 . 38 LEU CD2 C 23.0 0.20 2 409 . 39 ALA N N 126.1 0.25 1 410 . 39 ALA H H 8.67 0.01 1 411 . 39 ALA CA C 55.8 0.20 1 412 . 39 ALA HA H 3.59 0.01 1 413 . 39 ALA HB H 1.49 0.01 1 414 . 39 ALA CB C 18.3 0.20 1 415 . 40 LYS N N 118.5 0.25 1 416 . 40 LYS H H 7.89 0.01 1 417 . 40 LYS CA C 59.3 0.20 1 418 . 40 LYS HA H 4.02 0.01 1 419 . 40 LYS CB C 32.4 0.20 1 420 . 40 LYS HB2 H 2.00 0.01 1 421 . 40 LYS HB3 H 2.00 0.01 1 422 . 40 LYS CG C 25.2 0.20 1 423 . 40 LYS HG2 H 1.64 0.01 2 424 . 40 LYS HG3 H 1.47 0.01 2 425 . 40 LYS CD C 29.3 0.20 1 426 . 40 LYS HD2 H 1.72 0.01 1 427 . 40 LYS HD3 H 1.72 0.01 1 428 . 40 LYS CE C 42.0 0.20 1 429 . 40 LYS HE2 H 2.98 0.01 1 430 . 40 LYS HE3 H 2.98 0.01 1 431 . 41 LYS N N 117.9 0.25 1 432 . 41 LYS H H 8.14 0.01 1 433 . 41 LYS CA C 59.0 0.20 1 434 . 41 LYS HA H 4.08 0.01 1 435 . 41 LYS CB C 33.8 0.20 1 436 . 41 LYS HB2 H 1.86 0.01 1 437 . 41 LYS HB3 H 1.86 0.01 1 438 . 41 LYS CG C 25.9 0.20 1 439 . 41 LYS HG2 H 1.74 0.01 2 440 . 41 LYS HG3 H 1.52 0.01 2 441 . 41 LYS CD C 29.5 0.20 1 442 . 41 LYS HD2 H 1.69 0.01 1 443 . 41 LYS HD3 H 1.69 0.01 1 444 . 41 LYS CE C 41.9 0.20 1 445 . 41 LYS HE2 H 2.98 0.01 1 446 . 41 LYS HE3 H 2.98 0.01 1 447 . 42 SER N N 112.6 0.25 1 448 . 42 SER H H 8.04 0.01 1 449 . 42 SER CA C 60.4 0.20 1 450 . 42 SER HA H 4.16 0.01 1 451 . 42 SER CB C 64.8 0.20 1 452 . 42 SER HB2 H 3.75 0.01 2 453 . 42 SER HB3 H 3.58 0.01 2 454 . 43 GLY N N 111.5 0.25 1 455 . 43 GLY H H 8.05 0.01 1 456 . 43 GLY CA C 46.2 0.20 1 457 . 43 GLY HA2 H 4.07 0.01 2 458 . 43 GLY HA3 H 3.90 0.01 2 459 . 44 ILE N N 115.4 0.25 1 460 . 44 ILE H H 7.44 0.01 1 461 . 44 ILE CA C 59.8 0.20 1 462 . 44 ILE HA H 4.83 0.01 1 463 . 44 ILE CB C 38.3 0.20 1 464 . 44 ILE HB H 2.09 0.01 1 465 . 44 ILE HG2 H 0.22 0.01 1 466 . 44 ILE CG2 C 16.6 0.20 2 467 . 44 ILE CG1 C 23.5 0.20 2 468 . 44 ILE HG12 H 1.25 0.01 2 469 . 44 ILE HG13 H 0.94 0.01 2 470 . 44 ILE HD1 H 0.13 0.01 1 471 . 44 ILE CD1 C 13.9 0.20 1 472 . 45 THR N N 109.7 0.25 1 473 . 45 THR H H 8.78 0.01 1 474 . 45 THR CA C 60.9 0.20 1 475 . 45 THR HA H 4.60 0.01 1 476 . 45 THR CB C 71.4 0.20 1 477 . 45 THR HB H 4.79 0.01 1 478 . 45 THR HG2 H 1.33 0.01 1 479 . 45 THR CG2 C 21.6 0.20 1 480 . 46 VAL N N 121.0 0.25 1 481 . 46 VAL H H 8.88 0.01 1 482 . 46 VAL CA C 67.6 0.20 1 483 . 46 VAL HA H 3.51 0.01 1 484 . 46 VAL CB C 31.5 0.20 1 485 . 46 VAL HB H 2.09 0.01 1 486 . 46 VAL HG1 H 1.00 0.01 2 487 . 46 VAL HG2 H 1.04 0.01 2 488 . 46 VAL CG1 C 21.6 0.20 1 489 . 46 VAL CG2 C 23.6 0.20 1 490 . 47 SER N N 116.7 0.25 1 491 . 47 SER H H 8.32 0.01 1 492 . 47 SER CA C 62.4 0.20 1 493 . 47 SER HA H 4.29 0.01 1 494 . 47 SER CB C 62.5 0.20 1 495 . 47 SER HB2 H 3.95 0.01 1 496 . 47 SER HB3 H 3.95 0.01 1 497 . 48 GLN N N 122.1 0.25 1 498 . 48 GLN H H 7.83 0.01 1 499 . 48 GLN CA C 59.6 0.20 1 500 . 48 GLN HA H 4.40 0.01 1 501 . 48 GLN HB2 H 2.61 0.01 2 502 . 48 GLN HB3 H 2.18 0.01 2 503 . 48 GLN CG C 35.1 0.20 1 504 . 48 GLN HG2 H 3.26 0.01 2 505 . 48 GLN HG3 H 2.58 0.01 2 506 . 48 GLN NE2 N 114.3 0.25 1 507 . 48 GLN HE21 H 8.74 0.01 1 508 . 48 GLN HE22 H 6.85 0.01 1 509 . 49 VAL N N 123.7 0.25 1 510 . 49 VAL H H 8.60 0.01 1 511 . 49 VAL CA C 67.7 0.20 1 512 . 49 VAL HA H 3.68 0.01 1 513 . 49 VAL CB C 31.9 0.20 1 514 . 49 VAL HB H 2.57 0.01 1 515 . 49 VAL HG1 H 1.08 0.01 2 516 . 49 VAL HG2 H 0.97 0.01 2 517 . 49 VAL CG1 C 22.8 0.20 1 518 . 49 VAL CG2 C 22.8 0.20 1 519 . 50 SER N N 117.3 0.25 1 520 . 50 SER H H 8.91 0.01 1 521 . 50 SER CA C 63.0 0.20 1 522 . 50 SER HA H 4.25 0.01 1 523 . 50 SER CB C 62.6 0.20 1 524 . 50 SER HB2 H 4.25 0.01 2 525 . 50 SER HB3 H 4.18 0.01 2 526 . 51 ASN N N 121.6 0.25 1 527 . 51 ASN H H 8.78 0.01 1 528 . 51 ASN CA C 55.5 0.20 1 529 . 51 ASN HA H 4.57 0.01 1 530 . 51 ASN CB C 37.8 0.20 1 531 . 51 ASN HB2 H 3.28 0.01 2 532 . 51 ASN HB3 H 2.79 0.01 2 533 . 51 ASN ND2 N 111.5 0.25 1 534 . 51 ASN HD21 H 8.19 0.01 2 535 . 51 ASN HD22 H 7.10 0.01 2 536 . 52 TRP N N 123.7 0.25 1 537 . 52 TRP H H 8.56 0.01 1 538 . 52 TRP CA C 61.8 0.20 1 539 . 52 TRP HA H 4.80 0.01 1 540 . 52 TRP CB C 29.4 0.20 1 541 . 52 TRP HB2 H 3.61 0.01 2 542 . 52 TRP HB3 H 3.44 0.01 2 543 . 52 TRP CD1 C 128.4 0.20 1 544 . 52 TRP CE3 C 121.0 0.20 1 545 . 52 TRP NE1 N 130.4 0.25 1 546 . 52 TRP HD1 H 7.43 0.01 1 547 . 52 TRP HE3 H 6.31 0.01 1 548 . 52 TRP CZ3 C 120.8 0.20 1 549 . 52 TRP CZ2 C 115.1 0.20 1 550 . 52 TRP HE1 H 10.31 0.01 1 551 . 52 TRP HZ3 H 5.58 0.01 1 552 . 52 TRP CH2 C 123.9 0.20 1 553 . 52 TRP HZ2 H 7.14 0.01 1 554 . 52 TRP HH2 H 6.49 0.01 1 555 . 53 PHE N N 118.7 0.25 1 556 . 53 PHE H H 8.92 0.01 1 557 . 53 PHE CA C 63.6 0.20 1 558 . 53 PHE HA H 3.90 0.01 1 559 . 53 PHE CB C 39.7 0.20 1 560 . 53 PHE HB2 H 3.44 0.01 2 561 . 53 PHE HB3 H 3.31 0.01 2 562 . 53 PHE CD1 C 132.2 0.20 3 563 . 53 PHE CE1 C 130.9 0.20 3 564 . 53 PHE HD1 H 7.80 0.01 1 565 . 53 PHE HD2 H 7.80 0.01 1 566 . 53 PHE HE1 H 7.23 0.01 1 567 . 53 PHE HE2 H 7.23 0.01 1 568 . 54 GLY N N 108.2 0.25 1 569 . 54 GLY H H 8.27 0.01 1 570 . 54 GLY CA C 48.4 0.20 1 571 . 54 GLY HA2 H 4.08 0.01 2 572 . 54 GLY HA3 H 3.85 0.01 2 573 . 55 ASN N N 119.5 0.25 1 574 . 55 ASN H H 8.23 0.01 1 575 . 55 ASN CA C 55.7 0.20 1 576 . 55 ASN HA H 4.46 0.01 1 577 . 55 ASN CB C 38.3 0.20 1 578 . 55 ASN HB2 H 2.66 0.01 2 579 . 55 ASN HB3 H 2.46 0.01 2 580 . 56 LYS N N 121.6 0.25 1 581 . 56 LYS H H 8.31 0.01 1 582 . 56 LYS CA C 58.1 0.20 1 583 . 56 LYS HA H 3.29 0.01 1 584 . 56 LYS CB C 32.0 0.20 1 585 . 56 LYS HB2 H 0.75 0.01 2 586 . 56 LYS HB3 H -0.06 0.01 2 587 . 56 LYS CG C 21.6 0.20 1 588 . 56 LYS HG2 H -0.42 0.01 2 589 . 56 LYS HG3 H -0.85 0.01 2 590 . 56 LYS CD C 28.6 0.20 1 591 . 56 LYS HD2 H 0.87 0.01 2 592 . 56 LYS HD3 H 0.12 0.01 2 593 . 56 LYS CE C 41.4 0.20 1 594 . 56 LYS HE2 H 2.14 0.01 1 595 . 56 LYS HE3 H 2.14 0.01 1 596 . 57 ARG N N 115.6 0.25 1 597 . 57 ARG H H 8.48 0.01 1 598 . 57 ARG CA C 61.2 0.20 1 599 . 57 ARG HA H 3.96 0.01 1 600 . 57 ARG CB C 32.3 0.20 1 601 . 57 ARG HB2 H 2.31 0.01 1 602 . 57 ARG HB3 H 2.31 0.01 1 603 . 57 ARG HG2 H 1.84 0.01 2 604 . 57 ARG HG3 H 1.53 0.01 2 605 . 57 ARG CD C 43.3 0.20 1 606 . 57 ARG HD2 H 2.88 0.01 2 607 . 57 ARG HD3 H 2.63 0.01 2 608 . 58 ILE N N 118.1 0.25 1 609 . 58 ILE H H 7.36 0.01 1 610 . 58 ILE CA C 63.0 0.20 1 611 . 58 ILE HA H 4.06 0.01 1 612 . 58 ILE CB C 37.3 0.20 1 613 . 58 ILE HB H 2.25 0.01 1 614 . 58 ILE HG2 H 1.16 0.01 1 615 . 58 ILE CG2 C 18.4 0.20 2 616 . 58 ILE CG1 C 29.8 0.20 2 617 . 58 ILE HG12 H 1.88 0.01 2 618 . 58 ILE HG13 H 1.79 0.01 2 619 . 58 ILE HD1 H 1.15 0.01 1 620 . 58 ILE CD1 C 12.8 0.20 1 621 . 59 ARG N N 121.4 0.25 1 622 . 59 ARG H H 8.33 0.01 1 623 . 59 ARG CA C 60.4 0.20 1 624 . 59 ARG HA H 3.99 0.01 1 625 . 60 TYR N N 121.6 0.25 1 626 . 60 TYR H H 8.70 0.01 1 627 . 60 TYR CA C 61.2 0.20 1 628 . 60 TYR HA H 3.99 0.01 1 629 . 60 TYR CB C 39.0 0.20 1 630 . 60 TYR HB2 H 3.04 0.01 2 631 . 60 TYR HB3 H 2.69 0.01 2 632 . 60 TYR CD1 C 133.3 0.20 3 633 . 60 TYR CE1 C 118.3 0.20 3 634 . 60 TYR HE1 H 6.96 0.01 1 635 . 60 TYR HE2 H 6.96 0.01 1 636 . 60 TYR HD1 H 7.04 0.01 1 637 . 60 TYR HD2 H 7.04 0.01 1 638 . 61 LYS N N 115.8 0.25 1 639 . 61 LYS H H 7.32 0.01 1 640 . 61 LYS CA C 58.6 0.20 1 641 . 61 LYS HA H 3.95 0.01 1 642 . 61 LYS CB C 32.4 0.20 1 643 . 61 LYS HB2 H 2.02 0.01 2 644 . 61 LYS HB3 H 1.96 0.01 2 645 . 61 LYS CG C 25.4 0.20 1 646 . 61 LYS HG2 H 1.71 0.01 2 647 . 61 LYS HG3 H 1.59 0.01 2 648 . 61 LYS CD C 29.1 0.20 1 649 . 61 LYS HD2 H 1.79 0.01 1 650 . 61 LYS HD3 H 1.79 0.01 1 651 . 61 LYS CE C 42.1 0.20 1 652 . 61 LYS HE2 H 3.08 0.01 1 653 . 61 LYS HE3 H 3.08 0.01 1 654 . 62 LYS N N 118.3 0.25 1 655 . 62 LYS H H 7.61 0.01 1 656 . 62 LYS CA C 57.9 0.20 1 657 . 62 LYS HA H 4.20 0.01 1 658 . 62 LYS CB C 33.2 0.20 1 659 . 62 LYS HB2 H 1.96 0.01 1 660 . 62 LYS HB3 H 1.96 0.01 1 661 . 62 LYS CG C 25.0 0.20 1 662 . 62 LYS HG2 H 1.64 0.01 2 663 . 62 LYS HG3 H 1.57 0.01 2 664 . 62 LYS CD C 29.1 0.20 1 665 . 62 LYS HD2 H 1.79 0.01 1 666 . 62 LYS HD3 H 1.79 0.01 1 667 . 62 LYS CE C 41.9 0.20 1 668 . 62 LYS HE2 H 3.08 0.01 1 669 . 62 LYS HE3 H 3.08 0.01 1 670 . 63 ASN N N 118.3 0.25 1 671 . 63 ASN H H 7.64 0.01 1 672 . 63 ASN CA C 52.4 0.20 1 673 . 63 ASN HA H 4.91 0.01 1 674 . 63 ASN CB C 38.8 0.20 1 675 . 63 ASN HB2 H 3.04 0.01 2 676 . 63 ASN HB3 H 2.77 0.01 2 677 . 63 ASN ND2 N 113.6 0.25 1 678 . 63 ASN HD21 H 7.81 0.01 2 679 . 63 ASN HD22 H 6.99 0.01 2 680 . 64 ILE N N 123.8 0.25 1 681 . 64 ILE H H 8.07 0.01 1 682 . 64 ILE CA C 64.6 0.20 1 683 . 64 ILE HA H 3.83 0.01 1 684 . 64 ILE CB C 38.3 0.20 1 685 . 64 ILE HB H 1.79 0.01 1 686 . 64 ILE HG2 H 0.90 0.01 1 687 . 64 ILE CG2 C 17.1 0.20 2 688 . 64 ILE CG1 C 28.4 0.20 2 689 . 64 ILE HG12 H 1.41 0.01 2 690 . 64 ILE HG13 H 1.00 0.01 2 691 . 64 ILE HD1 H 0.86 0.01 1 692 . 64 ILE CD1 C 13.5 0.20 1 693 . 65 GLY N N 109.5 0.25 1 694 . 65 GLY H H 8.58 0.01 1 695 . 65 GLY CA C 46.7 0.20 1 696 . 65 GLY HA2 H 3.95 0.01 1 697 . 65 GLY HA3 H 3.95 0.01 1 698 . 66 LYS N N 122.2 0.25 1 699 . 66 LYS H H 7.71 0.01 1 700 . 66 LYS CA C 57.8 0.20 1 701 . 66 LYS HA H 4.17 0.01 1 702 . 66 LYS CB C 32.5 0.20 1 703 . 66 LYS HB2 H 1.75 0.01 2 704 . 66 LYS HB3 H 1.71 0.01 2 705 . 66 LYS CG C 24.8 0.20 1 706 . 66 LYS HG2 H 1.32 0.01 2 707 . 66 LYS HG3 H 1.14 0.01 2 708 . 66 LYS CD C 29.2 0.20 1 709 . 66 LYS HD2 H 1.60 0.01 1 710 . 66 LYS HD3 H 1.60 0.01 1 711 . 66 LYS CE C 42.0 0.20 1 712 . 66 LYS HE2 H 2.92 0.01 1 713 . 66 LYS HE3 H 2.92 0.01 1 714 . 67 PHE N N 118.5 0.25 1 715 . 67 PHE H H 7.85 0.01 1 716 . 67 PHE CA C 59.2 0.20 1 717 . 67 PHE HA H 4.73 0.01 1 718 . 67 PHE CB C 40.0 0.20 1 719 . 67 PHE HB2 H 4.04 0.01 2 720 . 67 PHE HB3 H 3.15 0.01 2 721 . 67 PHE CD1 C 132.8 0.20 3 722 . 67 PHE CE1 C 131.5 0.20 3 723 . 67 PHE CZ C 129.6 0.20 1 724 . 67 PHE HZ H 7.31 0.01 1 725 . 67 PHE HD1 H 7.58 0.01 1 726 . 67 PHE HD2 H 7.58 0.01 1 727 . 67 PHE HE1 H 7.38 0.01 1 728 . 67 PHE HE2 H 7.38 0.01 1 729 . 68 GLN N N 121.0 0.25 1 730 . 68 GLN H H 7.84 0.01 1 731 . 68 GLN CA C 58.7 0.20 1 732 . 68 GLN HA H 4.18 0.01 1 733 . 68 GLN CB C 29.0 0.20 1 734 . 68 GLN HB2 H 2.26 0.01 2 735 . 68 GLN HB3 H 2.15 0.01 2 736 . 68 GLN CG C 34.1 0.20 1 737 . 68 GLN HG2 H 2.51 0.01 1 738 . 68 GLN HG3 H 2.51 0.01 1 739 . 68 GLN NE2 N 114.0 0.25 1 740 . 68 GLN HE21 H 7.51 0.01 1 741 . 68 GLN HE22 H 6.97 0.01 1 742 . 69 GLU N N 120.2 0.25 1 743 . 69 GLU H H 8.27 0.01 1 744 . 69 GLU CA C 59.2 0.20 1 745 . 69 GLU HA H 4.18 0.01 1 746 . 69 GLU CB C 29.2 0.20 1 747 . 69 GLU HB2 H 2.12 0.01 1 748 . 69 GLU HB3 H 2.12 0.01 1 749 . 69 GLU CG C 36.5 0.20 1 750 . 69 GLU HG2 H 2.37 0.01 2 751 . 69 GLU HG3 H 2.29 0.01 2 752 . 70 GLU N N 121.8 0.25 1 753 . 70 GLU H H 8.17 0.01 1 754 . 70 GLU CA C 59.4 0.20 1 755 . 70 GLU HA H 4.08 0.01 1 756 . 70 GLU CB C 30.1 0.20 1 757 . 70 GLU HB2 H 2.36 0.01 1 758 . 70 GLU HB3 H 2.36 0.01 1 759 . 70 GLU CG C 36.6 0.20 1 760 . 70 GLU HG2 H 2.60 0.01 2 761 . 70 GLU HG3 H 2.49 0.01 2 762 . 71 ALA N N 122.8 0.25 1 763 . 71 ALA H H 8.60 0.01 1 764 . 71 ALA CA C 54.8 0.20 1 765 . 71 ALA HA H 3.38 0.01 1 766 . 71 ALA HB H 1.52 0.01 1 767 . 71 ALA CB C 18.5 0.20 1 768 . 72 ASN N N 116.7 0.25 1 769 . 72 ASN H H 7.94 0.01 1 770 . 72 ASN CA C 55.2 0.20 1 771 . 72 ASN HA H 4.51 0.01 1 772 . 72 ASN CB C 38.3 0.20 1 773 . 72 ASN HB2 H 2.97 0.01 2 774 . 72 ASN HB3 H 2.85 0.01 2 775 . 72 ASN ND2 N 113.0 0.25 1 776 . 72 ASN HD21 H 7.62 0.01 2 777 . 72 ASN HD22 H 6.92 0.01 2 778 . 73 ILE N N 122.2 0.25 1 779 . 73 ILE H H 7.83 0.01 1 780 . 73 ILE CA C 64.1 0.20 1 781 . 73 ILE HA H 3.76 0.01 1 782 . 73 ILE CB C 38.1 0.20 1 783 . 73 ILE HB H 1.83 0.01 1 784 . 73 ILE HG2 H 0.44 0.01 1 785 . 73 ILE CG2 C 16.5 0.20 2 786 . 73 ILE CG1 C 28.4 0.20 2 787 . 73 ILE HG12 H 1.56 0.01 2 788 . 73 ILE HG13 H 1.09 0.01 2 789 . 73 ILE HD1 H 0.83 0.01 1 790 . 73 ILE CD1 C 13.1 0.20 1 791 . 74 TYR N N 119.1 0.25 1 792 . 74 TYR H H 7.81 0.01 1 793 . 74 TYR CA C 61.2 0.20 1 794 . 74 TYR HA H 4.28 0.01 1 795 . 74 TYR CB C 38.6 0.20 1 796 . 74 TYR HB2 H 3.29 0.01 2 797 . 74 TYR HB3 H 2.60 0.01 2 798 . 74 TYR CD1 C 133.7 0.20 3 799 . 74 TYR CE1 C 118.4 0.20 3 800 . 74 TYR HE1 H 6.94 0.01 1 801 . 74 TYR HE2 H 6.94 0.01 1 802 . 74 TYR HD1 H 7.26 0.01 1 803 . 74 TYR HD2 H 7.26 0.01 1 804 . 75 ALA N N 124.1 0.25 1 805 . 75 ALA H H 8.05 0.01 1 806 . 75 ALA CA C 53.7 0.20 1 807 . 75 ALA HA H 4.27 0.01 1 808 . 75 ALA HB H 1.52 0.01 1 809 . 75 ALA CB C 18.6 0.20 1 810 . 76 ALA N N 121.6 0.25 1 811 . 76 ALA H H 7.76 0.01 1 812 . 76 ALA CA C 53.1 0.20 1 813 . 76 ALA HA H 4.29 0.01 1 814 . 76 ALA HB H 1.47 0.01 1 815 . 76 ALA CB C 18.8 0.20 1 816 . 77 LYS N N 120.0 0.25 1 817 . 77 LYS H H 7.93 0.01 1 818 . 77 LYS CA C 57.0 0.20 1 819 . 77 LYS HA H 4.33 0.01 1 820 . 77 LYS CB C 33.0 0.20 1 821 . 77 LYS HB2 H 1.95 0.01 2 822 . 77 LYS HB3 H 1.89 0.01 2 823 . 77 LYS CG C 25.0 0.20 1 824 . 77 LYS HG2 H 1.56 0.01 2 825 . 77 LYS HG3 H 1.50 0.01 2 826 . 77 LYS CD C 29.2 0.20 1 827 . 77 LYS HD2 H 1.69 0.01 1 828 . 77 LYS HD3 H 1.69 0.01 1 829 . 77 LYS CE C 41.9 0.20 1 830 . 77 LYS HE2 H 2.95 0.01 1 831 . 77 LYS HE3 H 2.95 0.01 1 832 . 78 THR N N 114.2 0.25 1 833 . 78 THR H H 7.91 0.01 1 834 . 78 THR CA C 62.0 0.20 1 835 . 78 THR HA H 4.34 0.01 1 836 . 78 THR CB C 69.8 0.20 1 837 . 78 THR HB H 4.27 0.01 1 838 . 78 THR HG2 H 1.28 0.01 1 839 . 78 THR CG2 C 21.7 0.20 1 840 . 79 ALA N N 127.2 0.25 1 841 . 79 ALA H H 8.07 0.01 1 842 . 79 ALA CA C 52.5 0.20 1 843 . 79 ALA HA H 4.40 0.01 1 844 . 79 ALA HB H 1.43 0.01 1 845 . 79 ALA CB C 19.3 0.20 1 846 . 80 VAL N N 120.2 0.25 1 847 . 80 VAL H H 8.10 0.01 1 848 . 80 VAL CA C 62.3 0.20 1 849 . 80 VAL HA H 4.22 0.01 1 850 . 80 VAL CB C 32.9 0.20 1 851 . 80 VAL HB H 2.14 0.01 1 852 . 80 VAL HG1 H 0.98 0.01 2 853 . 80 VAL HG2 H 1.00 0.01 2 854 . 80 VAL CG1 C 21.3 0.20 1 855 . 80 VAL CG2 C 20.5 0.20 1 856 . 81 THR N N 119.1 0.25 1 857 . 81 THR H H 8.21 0.01 1 858 . 81 THR CA C 61.6 0.20 1 859 . 81 THR HA H 4.40 0.01 1 860 . 81 THR CB C 70.0 0.20 1 861 . 81 THR HB H 4.26 0.01 1 862 . 81 THR HG2 H 1.23 0.01 1 863 . 81 THR CG2 C 21.5 0.20 1 864 . 82 ALA N N 106.8 0.25 1 865 . 82 ALA H H 8.00 0.01 1 866 . 82 ALA CA C 53.9 0.20 1 867 . 82 ALA HA H 4.17 0.01 1 868 . 82 ALA HB H 1.36 0.01 1 869 . 82 ALA CB C 20.3 0.20 1 stop_ save_ save_DNA_chemical_shifts _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name '14mer DNA duplex' _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 DG H4' H 3.72 0.01 1 2 . 1 DG C1' C 85.2 0.20 1 3 . 1 DG H1' H 6.00 0.01 1 4 . 1 DG C8 C 138.8 0.20 1 5 . 1 DG H8 H 7.96 0.01 1 6 . 1 DG H2' H 2.80 0.01 1 7 . 1 DG H2'' H 2.60 0.01 1 8 . 1 DG H3' H 4.86 0.01 1 9 . 2 DC H4' H 4.20 0.01 1 10 . 2 DC C1' C 86.6 0.20 1 11 . 2 DC H1' H 5.75 0.01 1 12 . 2 DC C6 C 142.8 0.20 1 13 . 2 DC H6 H 7.39 0.01 1 14 . 2 DC C5 C 98.3 0.20 1 15 . 2 DC H5 H 5.40 0.01 1 16 . 2 DC H2' H 2.43 0.01 1 17 . 2 DC H2'' H 2.07 0.01 1 18 . 2 DC H3' H 4.87 0.01 1 19 . 3 DG H4' H 4.37 0.01 1 20 . 3 DG H1' H 5.86 0.01 1 21 . 3 DG H8 H 7.88 0.01 1 22 . 3 DG H1 H 12.92 0.01 1 23 . 3 DG H2' H 2.72 0.01 1 24 . 3 DG H2'' H 2.64 0.01 1 25 . 3 DG H3' H 4.99 0.01 1 26 . 4 DC H4' H 4.19 0.01 1 27 . 4 DC C1' C 86.6 0.20 1 28 . 4 DC H1' H 5.61 0.01 1 29 . 4 DC C6 C 142.5 0.20 1 30 . 4 DC H6 H 7.36 0.01 1 31 . 4 DC C5 C 98.7 0.20 1 32 . 4 DC H5 H 5.41 0.01 1 33 . 4 DC H2' H 2.43 0.01 1 34 . 4 DC H2'' H 2.10 0.01 1 35 . 4 DC H3' H 4.84 0.01 1 36 . 5 DA H4' H 4.40 0.01 1 37 . 5 DA C1' C 85.2 0.20 1 38 . 5 DA H1' H 6.22 0.01 1 39 . 5 DA C8 C 141.7 0.20 1 40 . 5 DA H8 H 8.20 0.01 1 41 . 5 DA H2' H 2.93 0.01 1 42 . 5 DA H2'' H 2.55 0.01 1 43 . 5 DA H3' H 5.00 0.01 1 44 . 6 DT H4' H 4.03 0.01 1 45 . 6 DT H1' H 5.25 0.01 1 46 . 6 DT C6 C 138.7 0.20 1 47 . 6 DT H6 H 6.94 0.01 1 48 . 6 DT H71 H 1.3 0.20 1 49 . 6 DT H72 H 1.3 0.20 1 50 . 6 DT H73 H 1.3 0.20 1 51 . 6 DT H3 H 13.63 0.01 1 52 . 6 DT H2' H 1.97 0.01 1 53 . 6 DT H2'' H 1.91 0.01 1 54 . 6 DT H3' H 4.82 0.01 1 55 . 7 DG H1' H 5.88 0.01 1 56 . 7 DG C8 C 138.7 0.20 1 57 . 7 DG H8 H 7.70 0.01 1 58 . 7 DG H1 H 13.52 0.01 1 59 . 7 DG H2' H 3.10 0.01 1 60 . 7 DG H2'' H 2.80 0.01 1 61 . 8 DA H4' H 4.43 0.01 1 62 . 8 DA C1' C 84.5 0.20 1 63 . 8 DA H1' H 6.14 0.01 1 64 . 8 DA H8 H 7.51 0.01 1 65 . 8 DA H2 H 7.63 0.01 1 66 . 8 DA H2' H 2.82 0.01 1 67 . 8 DA H2'' H 2.47 0.01 1 68 . 8 DA H3' H 4.98 0.01 1 69 . 9 DT H1' H 5.96 0.01 1 70 . 9 DT C6 C 138.2 0.20 1 71 . 9 DT H6 H 7.17 0.01 1 72 . 9 DT H71 H 1.1 0.20 1 73 . 9 DT H72 H 1.1 0.20 1 74 . 9 DT H73 H 1.1 0.20 1 75 . 9 DT H3 H 13.06 0.01 1 76 . 9 DT H2' H 2.47 0.01 1 77 . 9 DT H2'' H 2.01 0.01 1 78 . 9 DT H3' H 4.82 0.01 1 79 . 10 DT H1' H 5.73 0.01 1 80 . 10 DT C6 C 139.7 0.20 1 81 . 10 DT H6 H 7.30 0.01 1 82 . 10 DT H71 H 1.6 0.20 1 83 . 10 DT H72 H 1.6 0.20 1 84 . 10 DT H73 H 1.6 0.20 1 85 . 10 DT H3 H 13.36 0.01 1 86 . 10 DT H2' H 2.40 0.01 1 87 . 10 DT H2'' H 2.08 0.01 1 88 . 10 DT H3' H 4.88 0.01 1 89 . 11 DG H4' H 4.43 0.01 1 90 . 11 DG H1' H 5.99 0.01 1 91 . 11 DG H8 H 7.92 0.01 1 92 . 11 DG H1 H 12.55 0.01 1 93 . 11 DG H2' H 2.81 0.01 1 94 . 11 DG H2'' H 2.71 0.01 1 95 . 11 DG H3' H 5.00 0.01 1 96 . 12 DC C1' C 86.6 0.20 1 97 . 12 DC H1' H 5.88 0.01 1 98 . 12 DC H6 H 7.32 0.01 1 99 . 12 DC C5 C 98.0 0.20 1 100 . 12 DC H5 H 5.35 0.01 1 101 . 12 DC H2' H 2.50 0.01 1 102 . 12 DC H2'' H 2.17 0.01 1 103 . 12 DC H3' H 4.99 0.01 1 104 . 13 DC H4' H 4.14 0.01 1 105 . 13 DC C1' C 86.9 0.20 1 106 . 13 DC H1' H 6.02 0.01 1 107 . 13 DC C6 C 143.2 0.20 1 108 . 13 DC H6 H 7.56 0.01 1 109 . 13 DC C5 C 98.7 0.20 1 110 . 13 DC H5 H 5.60 0.01 1 111 . 13 DC H2' H 2.48 0.01 1 112 . 13 DC H2'' H 2.19 0.01 1 113 . 13 DC H3' H 4.82 0.01 1 114 . 14 DC H4' H 4.05 0.01 1 115 . 14 DC C1' C 87.1 0.20 1 116 . 14 DC H1' H 6.27 0.01 1 117 . 14 DC C6 C 144.2 0.20 1 118 . 14 DC H6 H 7.72 0.01 1 119 . 14 DC C5 C 99.0 0.20 1 120 . 14 DC H5 H 5.86 0.01 1 121 . 14 DC H2' H 2.29 0.01 1 122 . 14 DC H3' H 4.57 0.01 1 123 . 15 DG H4' H 3.68 0.01 1 124 . 15 DG C1' C 85.4 0.20 1 125 . 15 DG H1' H 5.63 0.01 1 126 . 15 DG C8 C 139.1 0.20 1 127 . 15 DG H8 H 7.86 0.01 1 128 . 15 DG H2' H 2.66 0.01 1 129 . 15 DG H2'' H 2.50 0.01 1 130 . 15 DG H3' H 4.81 0.01 1 131 . 16 DG H1' H 5.84 0.01 1 132 . 16 DG H8 H 7.83 0.01 1 133 . 16 DG H1 H 13.10 0.01 1 134 . 16 DG H2' H 2.82 0.01 1 135 . 16 DG H2'' H 2.70 0.01 1 136 . 16 DG H3' H 5.01 0.01 1 137 . 17 DG H4' H 4.42 0.01 1 138 . 17 DG H1' H 5.88 0.01 1 139 . 17 DG C8 C 137.2 0.20 1 140 . 17 DG H8 H 7.68 0.01 1 141 . 17 DG H1 H 12.92 0.01 1 142 . 17 DG H2' H 2.82 0.01 1 143 . 17 DG H2'' H 2.57 0.01 1 144 . 17 DG H3' H 5.14 0.01 1 145 . 18 DC H4' H 4.27 0.01 1 146 . 18 DC C1' C 86.08 0.20 1 147 . 18 DC H1' H 5.86 0.01 1 148 . 18 DC H6 H 7.30 0.01 1 149 . 18 DC C5 C 98.3 0.20 1 150 . 18 DC H5 H 5.31 0.01 1 151 . 18 DC H2' H 2.32 0.01 1 152 . 18 DC H2'' H 1.77 0.01 1 153 . 18 DC H3' H 4.96 0.01 1 154 . 19 DA H4' H 4.34 0.01 1 155 . 19 DA H1' H 5.83 0.01 1 156 . 19 DA C8 C 139.7 0.20 1 157 . 19 DA H8 H 7.70 0.01 1 158 . 19 DA H2' H 2.94 0.01 1 159 . 19 DA H2'' H 2.56 0.01 1 160 . 19 DA H3' H 5.04 0.01 1 161 . 20 DA H4' H 4.47 0.01 1 162 . 20 DA C1' C 84.5 0.20 1 163 . 20 DA H1' H 6.16 0.01 1 164 . 20 DA C8 C 141.0 0.20 1 165 . 20 DA H8 H 8.13 0.01 1 166 . 20 DA H2 H 7.58 0.01 1 167 . 20 DA H2' H 2.96 0.01 1 168 . 20 DA H2'' H 2.51 0.01 1 169 . 20 DA H3' H 4.99 0.01 1 170 . 21 DT H4' H 4.08 0.01 1 171 . 21 DT C1' C 84.9 0.20 1 172 . 21 DT H1' H 5.54 0.01 1 173 . 21 DT C6 C 137.7 0.20 1 174 . 21 DT H6 H 6.88 0.01 1 175 . 21 DT H71 H 1.4 0.20 1 176 . 21 DT H72 H 1.4 0.20 1 177 . 21 DT H73 H 1.4 0.20 1 178 . 21 DT H3 H 12.20 0.01 1 179 . 21 DT H2' H 2.33 0.01 1 180 . 21 DT H2'' H 1.88 0.01 1 181 . 22 DC H4' H 4.04 0.01 1 182 . 22 DC C1' C 86.1 0.20 1 183 . 22 DC H1' H 5.79 0.01 1 184 . 22 DC C6 C 144.0 0.20 1 185 . 22 DC H6 H 7.30 0.01 1 186 . 22 DC C5 C 98.4 0.20 1 187 . 22 DC H5 H 5.46 0.01 1 188 . 22 DC H2' H 2.38 0.01 1 189 . 22 DC H2'' H 1.88 0.01 1 190 . 22 DC H3' H 4.85 0.01 1 191 . 23 DA H4' H 4.14 0.01 1 192 . 23 DA H1' H 6.02 0.01 1 193 . 23 DA C8 C 141.6 0.20 1 194 . 23 DA H8 H 8.34 0.01 1 195 . 23 DA H2 H 7.36 0.01 1 196 . 23 DA H2' H 2.74 0.01 1 197 . 23 DA H2'' H 2.71 0.01 1 198 . 23 DA H3' H 5.00 0.01 1 199 . 24 DT H4' H 4.23 0.01 1 200 . 24 DT H1' H 5.74 0.01 1 201 . 24 DT C6 C 138.2 0.20 1 202 . 24 DT H6 H 7.24 0.01 1 203 . 24 DT H71 H 1.4 0.20 1 204 . 24 DT H72 H 1.4 0.20 1 205 . 24 DT H73 H 1.4 0.20 1 206 . 24 DT H3 H 13.85 0.01 1 207 . 24 DT H2' H 2.51 0.01 1 208 . 24 DT H2'' H 2.23 0.01 1 209 . 24 DT H3' H 4.87 0.01 1 210 . 25 DG H4' H 4.26 0.01 1 211 . 25 DG H1' H 5.84 0.01 1 212 . 25 DG H8 H 7.82 0.01 1 213 . 25 DG H1 H 12.71 0.01 1 214 . 25 DG H2' H 2.72 0.01 1 215 . 25 DG H2'' H 2.59 0.01 1 216 . 25 DG H3' H 4.99 0.01 1 217 . 26 DC H4' H 4.14 0.01 1 218 . 26 DC C1' C 86.0 0.20 1 219 . 26 DC H1' H 5.65 0.01 1 220 . 26 DC C6 C 142.4 0.20 1 221 . 26 DC H6 H 7.26 0.01 1 222 . 26 DC C5 C 99.2 0.20 1 223 . 26 DC H5 H 5.32 0.01 1 224 . 26 DC H2' H 2.36 0.01 1 225 . 26 DC H2'' H 1.96 0.01 1 226 . 26 DC H3' H 4.83 0.01 1 227 . 27 DG H4' H 4.37 0.01 1 228 . 27 DG C1' C 84.6 0.20 1 229 . 27 DG H1' H 5.97 0.01 1 230 . 27 DG H8 H 7.90 0.01 1 231 . 27 DG H2' H 2.76 0.01 1 232 . 27 DG H2'' H 2.63 0.01 1 233 . 27 DG H3' H 4.99 0.01 1 234 . 28 DC H4' H 4.06 0.01 1 235 . 28 DC C1' C 86.5 0.20 1 236 . 28 DC H1' H 6.21 0.01 1 237 . 28 DC C6 C 143.3 0.20 1 238 . 28 DC H6 H 7.48 0.01 1 239 . 28 DC C5 C 98.5 0.20 1 240 . 28 DC H5 H 5.53 0.01 1 241 . 28 DC H2' H 2.22 0.01 1 242 . 28 DC H2'' H 2.19 0.01 1 243 . 28 DC H3' H 4.52 0.01 1 stop_ save_