data_7097 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; DNA recognition by the Brinker nuclear repressor - an extreme case of the coupling between binding and folding ; _BMRB_accession_number 7097 _BMRB_flat_file_name bmr7097.str _Entry_type new _Submission_date 2006-05-05 _Accession_date 2006-05-09 _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 Cordier F. . . 2 Hartmann B. . . 3 Rogowski M. . . 4 Affolter M. . . 5 Grzesiek S. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 536 "13C chemical shifts" 255 "15N chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-07-14 update BMRB 'update DNA residue label to two-letter code' 2006-09-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 7134 'protein brkDBD in free form' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; DNA recognition by the Brinker repressor - an extreme case of coupling between binding and folding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16876822 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cordier F. . . 2 Hartmann B. . . 3 Rogowski M. . . 4 Affolter M. . . 5 Grzesiek S. . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 361 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 659 _Page_last 672 _Year 2006 _Details . loop_ _Keyword 'PROTEIN-DNA COMPLEX' 'HELIX-TURN-HELIX MOTIF' stop_ save_ ################################## # Molecular system description # ################################## save_system_Complex _Saveframe_category molecular_system _Mol_system_name 'brinker CG9653-PA/DNA Complex' _Abbreviation_common 'brinker CG9653-PA/DNA Complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'brinker CG9653-PA' $brkDBD 5'-D(*TP*GP*AP*GP*GP*CP*GP*TP*CP*AP*AP*C)-3' $DNA-chain-A 5'-D(*GP*TP*TP*GP*AP*CP*GP*CP*CP*TP*CP*A)-3' $DNA-chain-B stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state complex _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_brkDBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'brinker CG9653-PA' _Abbreviation_common 'brinker CG9653-PA' _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 59 _Mol_residue_sequence ; GSRRIFTPHFKLQVLESYRN DNDCKGNQRATARKYNIHRR QIQKWLQCESNLRSSVANN ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 43 GLY 2 44 SER 3 45 ARG 4 46 ARG 5 47 ILE 6 48 PHE 7 49 THR 8 50 PRO 9 51 HIS 10 52 PHE 11 53 LYS 12 54 LEU 13 55 GLN 14 56 VAL 15 57 LEU 16 58 GLU 17 59 SER 18 60 TYR 19 61 ARG 20 62 ASN 21 63 ASP 22 64 ASN 23 65 ASP 24 66 CYS 25 67 LYS 26 68 GLY 27 69 ASN 28 70 GLN 29 71 ARG 30 72 ALA 31 73 THR 32 74 ALA 33 75 ARG 34 76 LYS 35 77 TYR 36 78 ASN 37 79 ILE 38 80 HIS 39 81 ARG 40 82 ARG 41 83 GLN 42 84 ILE 43 85 GLN 44 86 LYS 45 87 TRP 46 88 LEU 47 89 GLN 48 90 CYS 49 91 GLU 50 92 SER 51 93 ASN 52 94 LEU 53 95 ARG 54 96 SER 55 97 SER 56 98 VAL 57 99 ALA 58 100 ASN 59 101 ASN 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 7134 brkDBD 100.00 59 100.00 100.00 5.49e-35 PDB 2GLO "Solution Structure Of The Brinker Dna Binding Domain In Complex With The Omb Enhancer" 100.00 59 100.00 100.00 5.49e-35 DBJ BAA76710 "Brk [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB AAD22080 "putative transcription factor [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB AAF46251 "brinker [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB ACD81876 "RE59351p [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB ACK77656 "RE18244p [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 GB EDV34122 "GF21139 [Drosophila ananassae]" 100.00 641 98.31 98.31 2.05e-33 REF NP_511069 "brinker [Drosophila melanogaster]" 100.00 704 100.00 100.00 1.05e-33 REF XP_001963673 "GF21139 [Drosophila ananassae]" 100.00 641 98.31 98.31 2.05e-33 REF XP_001978531 "GG19638 [Drosophila erecta]" 100.00 709 100.00 100.00 1.14e-33 REF XP_002022676 "GL14695 [Drosophila persimilis]" 100.00 753 98.31 98.31 1.91e-28 REF XP_002043219 "GM17513 [Drosophila sechellia]" 100.00 692 100.00 100.00 1.16e-33 stop_ save_ save_DNA-chain-A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*TP*GP*AP*GP*GP*CP*GP*TP*CP*AP*AP*C)-3' _Abbreviation_common 5'-D(*TP*GP*AP*GP*GP*CP*GP*TP*CP*AP*AP*C)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence TGAGGCGTCAAC loop_ _Residue_seq_code _Residue_label 1 DT 2 DG 3 DA 4 DG 5 DG 6 DC 7 DG 8 DT 9 DC 10 DA 11 DA 12 DC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA-chain-B _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common 5'-D(*GP*TP*TP*GP*AP*CP*GP*CP*CP*TP*CP*A)-3' _Abbreviation_common 5'-D(*GP*TP*TP*GP*AP*CP*GP*CP*CP*TP*CP*A)-3' _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence GTTGACGCCTCA loop_ _Residue_seq_code _Residue_label 1 DG 2 DT 3 DT 4 DG 5 DA 6 DC 7 DG 8 DC 9 DC 10 DT 11 DC 12 DA 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 $brkDBD 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $DNA-chain-A 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster $DNA-chain-B 'Fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $brkDBD 'recombinant technology' 'Escherichia coli' . . BL21(DE3) plasmid pET-22b(+) $DNA-chain-A 'chemical synthesis' . . . . . . $DNA-chain-B '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 $brkDBD 1 mM [U-15N] $DNA-chain-A 1 mM . $DNA-chain-B 1 mM . NaCl 10 mM . 'potassium phosphate' 5 mM . TCEP 5 mM . NaN3 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $brkDBD 1 mM '[U-13C; U-15N]' $DNA-chain-A 1 mM . $DNA-chain-B 1 mM . NaCl 10 mM . 'potassium phosphate' 5 mM . TCEP 5 mM . NaN3 0.02 % . H2O 95 % . D2O 5 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $brkDBD 0.35 mM '[U-13C; U-15N]' $DNA-chain-A 0.35 mM . $DNA-chain-B 0.35 mM . NaCl 10 mM . 'potassium phosphate' 20 mM . DTT 2 mM . NaN3 0.02 % . Pf1-phages 25 mg/mL . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 2.6 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.2 loop_ _Task processing stop_ _Details Delaglio save_ save_PIPP _Saveframe_category software _Name PIPP _Version 4.3.2 loop_ _Task 'data analysis' stop_ _Details Garrett save_ save_HADDOCK _Saveframe_category software _Name HADDOCK _Version 1.2 loop_ _Task refinement stop_ _Details Bonvin save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_15N-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_dq-HNHA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HNHA' _Sample_label . save_ save_3D_dq-HAHB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HAHB' _Sample_label . save_ save_2D_HNCG_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCG' _Sample_label . save_ save_2D_HN(CO)CG_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CO)CG' _Sample_label . save_ save_2D_13C-selected/12C,14N-selected_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-selected/12C,14N-selected NOESY' _Sample_label . save_ save_DSSE_8 _Saveframe_category NMR_applied_experiment _Experiment_name DSSE _Sample_label . save_ save_J-modulated-13C-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name J-modulated-13C-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HNHA' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D dq-HAHB' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCG' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(CO)CG' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-selected/12C,14N-selected NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name DSSE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name J-modulated-13C-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.8 . pH temperature 298 . K 'ionic strength' 10 . mM pressure 1 . atm 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 direct internal . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 indirect external . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 indirect external . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'brinker CG9653-PA' _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 GLY HA2 H 3.9000 0.005 . 2 . 1 GLY HA3 H 3.9000 0.005 . 3 . 1 GLY C C 179.3400 0.03 . 4 . 1 GLY CA C 43.3900 0.03 . 5 . 2 SER H H 8.5600 0.005 . 6 . 2 SER HA H 4.6500 0.005 . 7 . 2 SER HB2 H 3.8100 0.005 . 8 . 2 SER HB3 H 3.8500 0.005 . 9 . 2 SER C C 173.5300 0.03 . 10 . 2 SER CA C 58.1200 0.03 . 11 . 2 SER CB C 64.4900 0.03 . 12 . 2 SER N N 115.2400 0.03 . 13 . 3 ARG H H 8.5200 0.005 . 14 . 3 ARG HA H 4.6400 0.005 . 15 . 3 ARG HB2 H 1.7900 0.005 . 16 . 3 ARG HB3 H 1.7900 0.005 . 17 . 3 ARG HG2 H 1.6000 0.005 . 18 . 3 ARG HG3 H 1.6800 0.005 . 19 . 3 ARG HD2 H 3.1500 0.005 . 20 . 3 ARG HD3 H 3.2200 0.005 . 21 . 3 ARG HE H 7.2689 0.005 . 22 . 3 ARG C C 175.3600 0.03 . 23 . 3 ARG CA C 55.6300 0.03 . 24 . 3 ARG CB C 32.9600 0.03 . 25 . 3 ARG CG C 27.2300 0.03 . 26 . 3 ARG CD C 44.5200 0.03 . 27 . 3 ARG N N 122.1400 0.03 . 28 . 3 ARG NE N 86.1863 0.03 . 29 . 4 ARG H H 8.2300 0.005 . 30 . 4 ARG HA H 4.0200 0.005 . 31 . 4 ARG HB2 H 1.0200 0.005 . 32 . 4 ARG HB3 H 1.3600 0.005 . 33 . 4 ARG HG2 H 1.6600 0.005 . 34 . 4 ARG HG3 H 1.7200 0.005 . 35 . 4 ARG HD2 H 3.1100 0.005 . 36 . 4 ARG HD3 H 3.4100 0.005 . 37 . 4 ARG HE H 7.3798 0.005 . 38 . 4 ARG C C 174.2800 0.03 . 39 . 4 ARG CA C 56.5200 0.03 . 40 . 4 ARG CB C 32.2600 0.03 . 41 . 4 ARG CG C 27.2300 0.03 . 42 . 4 ARG CD C 43.6600 0.03 . 43 . 4 ARG N N 125.5200 0.03 . 44 . 4 ARG NE N 84.7929 0.03 . 45 . 5 ILE H H 7.6100 0.005 . 46 . 5 ILE HA H 4.0200 0.005 . 47 . 5 ILE HB H 1.4900 0.005 . 48 . 5 ILE HG12 H 0.9600 0.005 . 49 . 5 ILE HG13 H 1.4300 0.005 . 50 . 5 ILE HG2 H 0.7400 0.005 . 51 . 5 ILE HD1 H 0.7900 0.005 . 52 . 5 ILE C C 175.6500 0.03 . 53 . 5 ILE CA C 59.9700 0.03 . 54 . 5 ILE CB C 39.7000 0.03 . 55 . 5 ILE CG1 C 27.6600 0.03 . 56 . 5 ILE CG2 C 17.4300 0.03 . 57 . 5 ILE CD1 C 13.3600 0.03 . 58 . 5 ILE N N 117.4800 0.03 . 59 . 6 PHE H H 8.8800 0.005 . 60 . 6 PHE HA H 5.2400 0.005 . 61 . 6 PHE HB2 H 2.7100 0.005 . 62 . 6 PHE HB3 H 2.9700 0.005 . 63 . 6 PHE HD1 H 6.9532 0.005 . 64 . 6 PHE HE1 H 7.2158 0.005 . 65 . 6 PHE HZ H 7.3985 0.005 . 66 . 6 PHE C C 175.8200 0.03 . 67 . 6 PHE CA C 54.5200 0.03 . 68 . 6 PHE CB C 42.7300 0.03 . 69 . 6 PHE CD1 C 131.8808 0.03 . 70 . 6 PHE CE1 C 131.8573 0.03 . 71 . 6 PHE CZ C 130.8418 0.03 . 72 . 6 PHE N N 126.3500 0.03 . 73 . 7 THR H H 8.4800 0.005 . 74 . 7 THR HA H 4.6600 0.005 . 75 . 7 THR HB H 4.7600 0.005 . 76 . 7 THR HG2 H 1.4000 0.005 . 77 . 7 THR CA C 59.2600 0.03 . 78 . 7 THR CB C 68.8500 0.03 . 79 . 7 THR CG2 C 21.9200 0.03 . 80 . 7 THR N N 113.6600 0.03 . 81 . 8 PRO HA H 3.8900 0.005 . 82 . 8 PRO HB2 H 1.7800 0.005 . 83 . 8 PRO HB3 H 2.1800 0.005 . 84 . 8 PRO HG2 H 2.0000 0.005 . 85 . 8 PRO HG3 H 2.1100 0.005 . 86 . 8 PRO HD2 H 3.8400 0.005 . 87 . 8 PRO HD3 H 3.9100 0.005 . 88 . 8 PRO C C 177.6000 0.03 . 89 . 8 PRO CA C 65.7600 0.03 . 90 . 8 PRO CB C 31.5700 0.03 . 91 . 8 PRO CG C 27.9600 0.03 . 92 . 8 PRO CD C 50.2100 0.03 . 93 . 9 HIS H H 7.9400 0.005 . 94 . 9 HIS HA H 4.0400 0.005 . 95 . 9 HIS HB2 H 3.1300 0.005 . 96 . 9 HIS HB3 H 3.2200 0.005 . 97 . 9 HIS HD2 H 7.2662 0.005 . 98 . 9 HIS HE1 H 8.4219 0.005 . 99 . 9 HIS C C 177.2700 0.03 . 100 . 9 HIS CA C 59.7900 0.03 . 101 . 9 HIS CB C 28.8000 0.03 . 102 . 9 HIS CD2 C 119.8107 0.03 . 103 . 9 HIS CE1 C 137.3333 0.03 . 104 . 9 HIS N N 112.4700 0.03 . 105 . 10 PHE H H 7.9100 0.005 . 106 . 10 PHE HA H 4.1900 0.005 . 107 . 10 PHE HB2 H 3.1400 0.005 . 108 . 10 PHE HB3 H 3.2800 0.005 . 109 . 10 PHE HD1 H 6.9530 0.005 . 110 . 10 PHE HE1 H 7.0922 0.005 . 111 . 10 PHE HZ H 7.2886 0.005 . 112 . 10 PHE C C 176.3300 0.03 . 113 . 10 PHE CA C 61.1200 0.03 . 114 . 10 PHE CB C 39.5100 0.03 . 115 . 10 PHE CD1 C 131.6810 0.03 . 116 . 10 PHE CE1 C 131.6298 0.03 . 117 . 10 PHE CZ C 129.2313 0.03 . 118 . 10 PHE N N 121.5700 0.03 . 119 . 11 LYS H H 7.5100 0.005 . 120 . 11 LYS HA H 3.0300 0.005 . 121 . 11 LYS HB2 H 0.5400 0.005 . 122 . 11 LYS HB3 H 1.3600 0.005 . 123 . 11 LYS HG2 H -0.3500 0.005 . 124 . 11 LYS HG3 H 0.7900 0.005 . 125 . 11 LYS HD2 H -1.6800 0.005 . 126 . 11 LYS HD3 H 0.8800 0.005 . 127 . 11 LYS HE2 H 2.4400 0.005 . 128 . 11 LYS HE3 H 2.6500 0.005 . 129 . 11 LYS C C 178.4600 0.03 . 130 . 11 LYS CA C 59.7200 0.03 . 131 . 11 LYS CB C 32.8700 0.03 . 132 . 11 LYS CG C 29.8500 0.03 . 133 . 11 LYS CD C 24.5300 0.03 . 134 . 11 LYS CE C 43.1000 0.03 . 135 . 11 LYS N N 117.2100 0.03 . 136 . 12 LEU H H 7.8000 0.005 . 137 . 12 LEU HA H 3.8400 0.005 . 138 . 12 LEU HB2 H 1.3900 0.005 . 139 . 12 LEU HB3 H 1.6700 0.005 . 140 . 12 LEU HG H 1.6400 0.005 . 141 . 12 LEU HD1 H 0.7600 0.005 . 142 . 12 LEU HD2 H 0.7000 0.005 . 143 . 12 LEU C C 179.2500 0.03 . 144 . 12 LEU CA C 57.4000 0.03 . 145 . 12 LEU CB C 41.0800 0.03 . 146 . 12 LEU CG C 26.7600 0.03 . 147 . 12 LEU CD1 C 23.3300 0.03 . 148 . 12 LEU CD2 C 25.7100 0.03 . 149 . 12 LEU N N 114.7300 0.03 . 150 . 13 GLN H H 7.6500 0.005 . 151 . 13 GLN HA H 3.8700 0.005 . 152 . 13 GLN HB2 H 2.0200 0.005 . 153 . 13 GLN HB3 H 2.0200 0.005 . 154 . 13 GLN HG2 H 2.2300 0.005 . 155 . 13 GLN HG3 H 2.3100 0.005 . 156 . 13 GLN HE21 H 6.8922 0.005 . 157 . 13 GLN HE22 H 7.2007 0.005 . 158 . 13 GLN C C 178.7700 0.03 . 159 . 13 GLN CA C 58.8900 0.03 . 160 . 13 GLN CB C 27.9700 0.03 . 161 . 13 GLN CG C 33.7500 0.03 . 162 . 13 GLN N N 121.9600 0.03 . 163 . 13 GLN NE2 N 110.7349 0.03 . 164 . 14 VAL H H 7.5600 0.005 . 165 . 14 VAL HA H 2.7800 0.005 . 166 . 14 VAL HB H 1.9800 0.005 . 167 . 14 VAL HG1 H -0.5000 0.005 . 168 . 14 VAL HG2 H 0.5100 0.005 . 169 . 14 VAL C C 178.2400 0.03 . 170 . 14 VAL CA C 66.5200 0.03 . 171 . 14 VAL CB C 30.3100 0.03 . 172 . 14 VAL CG1 C 21.3900 0.03 . 173 . 14 VAL CG2 C 21.5500 0.03 . 174 . 14 VAL N N 121.3300 0.03 . 175 . 15 LEU H H 7.8200 0.005 . 176 . 15 LEU HA H 3.9800 0.005 . 177 . 15 LEU HB2 H 1.3600 0.005 . 178 . 15 LEU HB3 H 1.8700 0.005 . 179 . 15 LEU HG H 2.0200 0.005 . 180 . 15 LEU HD1 H 0.7600 0.005 . 181 . 15 LEU HD2 H 0.7700 0.005 . 182 . 15 LEU C C 179.0900 0.03 . 183 . 15 LEU CA C 57.8800 0.03 . 184 . 15 LEU CB C 40.7900 0.03 . 185 . 15 LEU CG C 26.0100 0.03 . 186 . 15 LEU CD1 C 21.6300 0.03 . 187 . 15 LEU CD2 C 25.1800 0.03 . 188 . 15 LEU N N 117.8200 0.03 . 189 . 16 GLU H H 8.3100 0.005 . 190 . 16 GLU HA H 4.0700 0.005 . 191 . 16 GLU HB2 H 2.1300 0.005 . 192 . 16 GLU HB3 H 2.1300 0.005 . 193 . 16 GLU HG2 H 2.3100 0.005 . 194 . 16 GLU HG3 H 2.3100 0.005 . 195 . 16 GLU C C 180.1100 0.03 . 196 . 16 GLU CA C 59.4000 0.03 . 197 . 16 GLU CB C 28.7100 0.03 . 198 . 16 GLU CG C 36.0100 0.03 . 199 . 16 GLU N N 119.0800 0.03 . 200 . 17 SER H H 8.1600 0.005 . 201 . 17 SER HA H 4.2400 0.005 . 202 . 17 SER HB2 H 3.9300 0.005 . 203 . 17 SER HB3 H 4.3900 0.005 . 204 . 17 SER C C 175.4800 0.03 . 205 . 17 SER CA C 63.1500 0.03 . 206 . 17 SER CB C 63.1800 0.03 . 207 . 17 SER N N 118.5800 0.03 . 208 . 18 TYR H H 8.1800 0.005 . 209 . 18 TYR HA H 4.3000 0.005 . 210 . 18 TYR HB2 H 3.1600 0.005 . 211 . 18 TYR HB3 H 3.3900 0.005 . 212 . 18 TYR HD1 H 6.9620 0.005 . 213 . 18 TYR HE1 H 6.6492 0.005 . 214 . 18 TYR C C 176.0000 0.03 . 215 . 18 TYR CA C 60.1200 0.03 . 216 . 18 TYR CB C 38.1600 0.03 . 217 . 18 TYR CD1 C 132.4294 0.03 . 218 . 18 TYR CE1 C 118.2870 0.03 . 219 . 18 TYR N N 120.4000 0.03 . 220 . 19 ARG H H 7.5500 0.005 . 221 . 19 ARG HA H 4.1200 0.005 . 222 . 19 ARG HB2 H 1.7800 0.005 . 223 . 19 ARG HB3 H 1.7800 0.005 . 224 . 19 ARG HG2 H 1.6000 0.005 . 225 . 19 ARG HG3 H 1.8400 0.005 . 226 . 19 ARG HD2 H 3.0800 0.005 . 227 . 19 ARG HD3 H 3.2100 0.005 . 228 . 19 ARG HE H 7.3475 0.005 . 229 . 19 ARG C C 177.8600 0.03 . 230 . 19 ARG CA C 58.0100 0.03 . 231 . 19 ARG CB C 31.8600 0.03 . 232 . 19 ARG CG C 29.3300 0.03 . 233 . 19 ARG CD C 43.2400 0.03 . 234 . 19 ARG N N 115.0700 0.03 . 235 . 19 ARG NE N 83.7966 0.03 . 236 . 20 ASN H H 8.1300 0.005 . 237 . 20 ASN HA H 4.9500 0.005 . 238 . 20 ASN HB2 H 2.7300 0.005 . 239 . 20 ASN HB3 H 2.7300 0.005 . 240 . 20 ASN HD21 H 6.9312 0.005 . 241 . 20 ASN HD22 H 7.6958 0.005 . 242 . 20 ASN C C 175.6900 0.03 . 243 . 20 ASN CA C 54.6100 0.03 . 244 . 20 ASN CB C 42.8400 0.03 . 245 . 20 ASN N N 113.5800 0.03 . 246 . 20 ASN ND2 N 115.2804 0.03 . 247 . 21 ASP H H 9.0200 0.005 . 248 . 21 ASP HA H 4.6400 0.005 . 249 . 21 ASP HB2 H 3.0200 0.005 . 250 . 21 ASP HB3 H 3.2700 0.005 . 251 . 21 ASP C C 177.2900 0.03 . 252 . 21 ASP CA C 55.4200 0.03 . 253 . 21 ASP CB C 41.0300 0.03 . 254 . 21 ASP N N 123.7800 0.03 . 255 . 22 ASN H H 9.0200 0.005 . 256 . 22 ASN HA H 4.2400 0.005 . 257 . 22 ASN HB2 H 2.8000 0.005 . 258 . 22 ASN HB3 H 2.8000 0.005 . 259 . 22 ASN HD21 H 6.9580 0.005 . 260 . 22 ASN HD22 H 7.6355 0.005 . 261 . 22 ASN C C 175.9600 0.03 . 262 . 22 ASN CA C 56.5300 0.03 . 263 . 22 ASN CB C 38.5700 0.03 . 264 . 22 ASN N N 121.5500 0.03 . 265 . 22 ASN ND2 N 112.6510 0.03 . 266 . 23 ASP H H 8.8000 0.005 . 267 . 23 ASP HA H 4.4800 0.005 . 268 . 23 ASP HB2 H 2.6700 0.005 . 269 . 23 ASP HB3 H 2.7000 0.005 . 270 . 23 ASP C C 177.0400 0.03 . 271 . 23 ASP CA C 54.8700 0.03 . 272 . 23 ASP CB C 40.0000 0.03 . 273 . 23 ASP N N 113.8700 0.03 . 274 . 24 CYS H H 7.5600 0.005 . 275 . 24 CYS HA H 4.7300 0.005 . 276 . 24 CYS HB2 H 2.4500 0.005 . 277 . 24 CYS HB3 H 3.2900 0.005 . 278 . 24 CYS C C 172.8000 0.03 . 279 . 24 CYS CA C 57.4600 0.03 . 280 . 24 CYS CB C 29.8800 0.03 . 281 . 24 CYS N N 113.6100 0.03 . 282 . 25 LYS H H 7.9300 0.005 . 283 . 25 LYS HA H 4.0900 0.005 . 284 . 25 LYS HB2 H 1.5100 0.005 . 285 . 25 LYS HB3 H 1.6700 0.005 . 286 . 25 LYS HG2 H 1.0600 0.005 . 287 . 25 LYS HG3 H 1.1800 0.005 . 288 . 25 LYS HD2 H 1.3700 0.005 . 289 . 25 LYS HD3 H 1.4000 0.005 . 290 . 25 LYS HE2 H 2.8900 0.005 . 291 . 25 LYS HE3 H 2.8900 0.005 . 292 . 25 LYS C C 178.4400 0.03 . 293 . 25 LYS CA C 56.8600 0.03 . 294 . 25 LYS CB C 31.5200 0.03 . 295 . 25 LYS CG C 23.2900 0.03 . 296 . 25 LYS CD C 29.8800 0.03 . 297 . 25 LYS CE C 42.1700 0.03 . 298 . 25 LYS N N 121.3400 0.03 . 299 . 26 GLY H H 8.6600 0.005 . 300 . 26 GLY HA2 H 3.0400 0.005 . 301 . 26 GLY HA3 H 3.8100 0.005 . 302 . 26 GLY C C 172.7800 0.03 . 303 . 26 GLY CA C 45.7800 0.03 . 304 . 26 GLY N N 109.9800 0.03 . 305 . 27 ASN H H 7.9500 0.005 . 306 . 27 ASN HA H 5.3700 0.005 . 307 . 27 ASN HB2 H 2.4600 0.005 . 308 . 27 ASN HB3 H 3.0400 0.005 . 309 . 27 ASN C C 177.2800 0.03 . 310 . 27 ASN CA C 51.0500 0.03 . 311 . 27 ASN CB C 39.5100 0.03 . 312 . 27 ASN N N 117.5400 0.03 . 313 . 28 GLN H H 10.8700 0.005 . 314 . 28 GLN HA H 3.7700 0.005 . 315 . 28 GLN HB2 H 1.6200 0.005 . 316 . 28 GLN HB3 H 2.6200 0.005 . 317 . 28 GLN HG2 H 1.7100 0.005 . 318 . 28 GLN HG3 H 2.9200 0.005 . 319 . 28 GLN HE21 H 6.2176 0.005 . 320 . 28 GLN HE22 H 7.7603 0.005 . 321 . 28 GLN C C 178.3500 0.03 . 322 . 28 GLN CA C 59.7300 0.03 . 323 . 28 GLN CB C 28.3700 0.03 . 324 . 28 GLN CG C 33.2700 0.03 . 325 . 28 GLN N N 129.4400 0.03 . 326 . 28 GLN NE2 N 107.1964 0.03 . 327 . 29 ARG H H 8.5000 0.005 . 328 . 29 ARG HA H 3.7400 0.005 . 329 . 29 ARG HB2 H 1.9100 0.005 . 330 . 29 ARG HB3 H 2.0300 0.005 . 331 . 29 ARG HG2 H 1.6100 0.005 . 332 . 29 ARG HG3 H 1.9100 0.005 . 333 . 29 ARG HD2 H 3.0300 0.005 . 334 . 29 ARG HD3 H 3.3500 0.005 . 335 . 29 ARG C C 179.7100 0.03 . 336 . 29 ARG CA C 60.9800 0.03 . 337 . 29 ARG CB C 29.8100 0.03 . 338 . 29 ARG CG C 31.2500 0.03 . 339 . 29 ARG CD C 43.4200 0.03 . 340 . 29 ARG N N 120.7200 0.03 . 341 . 30 ALA H H 8.4000 0.005 . 342 . 30 ALA HA H 3.9700 0.005 . 343 . 30 ALA HB H 1.4600 0.005 . 344 . 30 ALA C C 181.0500 0.03 . 345 . 30 ALA CA C 54.3400 0.03 . 346 . 30 ALA CB C 18.8200 0.03 . 347 . 30 ALA N N 121.4100 0.03 . 348 . 31 THR H H 8.4300 0.005 . 349 . 31 THR HA H 4.0600 0.005 . 350 . 31 THR HB H 4.2900 0.005 . 351 . 31 THR HG2 H 1.3100 0.005 . 352 . 31 THR C C 175.7000 0.03 . 353 . 31 THR CA C 67.7900 0.03 . 354 . 31 THR CB C 67.7300 0.03 . 355 . 31 THR CG2 C 22.6700 0.03 . 356 . 31 THR N N 119.0100 0.03 . 357 . 32 ALA H H 8.4300 0.005 . 358 . 32 ALA HA H 3.8100 0.005 . 359 . 32 ALA HB H 1.3200 0.005 . 360 . 32 ALA C C 179.8600 0.03 . 361 . 32 ALA CA C 55.2300 0.03 . 362 . 32 ALA CB C 16.5000 0.03 . 363 . 32 ALA N N 123.7000 0.03 . 364 . 33 ARG H H 7.9000 0.005 . 365 . 33 ARG HA H 4.1600 0.005 . 366 . 33 ARG HB2 H 1.7600 0.005 . 367 . 33 ARG HB3 H 2.0300 0.005 . 368 . 33 ARG HG2 H 1.5200 0.005 . 369 . 33 ARG HG3 H 1.9900 0.005 . 370 . 33 ARG HD2 H 3.1200 0.005 . 371 . 33 ARG HD3 H 3.4200 0.005 . 372 . 33 ARG HE H 7.4102 0.005 . 373 . 33 ARG C C 179.8800 0.03 . 374 . 33 ARG CA C 59.8800 0.03 . 375 . 33 ARG CB C 31.2400 0.03 . 376 . 33 ARG CG C 28.8800 0.03 . 377 . 33 ARG CD C 44.0600 0.03 . 378 . 33 ARG N N 115.7400 0.03 . 379 . 33 ARG NE N 81.7416 0.03 . 380 . 34 LYS H H 7.7700 0.005 . 381 . 34 LYS HA H 3.9000 0.005 . 382 . 34 LYS HB2 H 1.7700 0.005 . 383 . 34 LYS HB3 H 2.1000 0.005 . 384 . 34 LYS HG2 H 0.5600 0.005 . 385 . 34 LYS HG3 H 1.1300 0.005 . 386 . 34 LYS HD2 H 1.5800 0.005 . 387 . 34 LYS HD3 H 1.5800 0.005 . 388 . 34 LYS HE2 H 2.7500 0.005 . 389 . 34 LYS HE3 H 2.8400 0.005 . 390 . 34 LYS C C 177.5800 0.03 . 391 . 34 LYS CA C 59.4900 0.03 . 392 . 34 LYS CB C 32.3300 0.03 . 393 . 34 LYS CG C 25.1900 0.03 . 394 . 34 LYS CD C 30.9700 0.03 . 395 . 34 LYS CE C 42.0400 0.03 . 396 . 34 LYS N N 119.8600 0.03 . 397 . 35 TYR H H 7.3500 0.005 . 398 . 35 TYR HA H 4.4500 0.005 . 399 . 35 TYR HB2 H 2.4400 0.005 . 400 . 35 TYR HB3 H 3.4800 0.005 . 401 . 35 TYR HD1 H 7.4368 0.005 . 402 . 35 TYR HE1 H 6.6532 0.005 . 403 . 35 TYR C C 174.0300 0.03 . 404 . 35 TYR CA C 59.4800 0.03 . 405 . 35 TYR CB C 39.7200 0.03 . 406 . 35 TYR CD1 C 133.7910 0.03 . 407 . 35 TYR CE1 C 116.9318 0.03 . 408 . 35 TYR N N 113.2400 0.03 . 409 . 36 ASN H H 8.0800 0.005 . 410 . 36 ASN HA H 4.4800 0.005 . 411 . 36 ASN HB2 H 2.7700 0.005 . 412 . 36 ASN HB3 H 3.3500 0.005 . 413 . 36 ASN HD21 H 6.8629 0.005 . 414 . 36 ASN HD22 H 7.6114 0.005 . 415 . 36 ASN C C 174.4400 0.03 . 416 . 36 ASN CA C 54.4500 0.03 . 417 . 36 ASN CB C 37.4200 0.03 . 418 . 36 ASN N N 118.1700 0.03 . 419 . 36 ASN ND2 N 111.3104 0.03 . 420 . 37 ILE H H 8.0400 0.005 . 421 . 37 ILE HA H 4.7400 0.005 . 422 . 37 ILE HB H 2.2200 0.005 . 423 . 37 ILE HG12 H 0.9800 0.005 . 424 . 37 ILE HG13 H 1.0800 0.005 . 425 . 37 ILE HG2 H 1.0300 0.005 . 426 . 37 ILE HD1 H 0.5100 0.005 . 427 . 37 ILE C C 173.7900 0.03 . 428 . 37 ILE CA C 59.5400 0.03 . 429 . 37 ILE CB C 41.1200 0.03 . 430 . 37 ILE CG1 C 25.3300 0.03 . 431 . 37 ILE CG2 C 18.0300 0.03 . 432 . 37 ILE CD1 C 15.2700 0.03 . 433 . 37 ILE N N 111.0900 0.03 . 434 . 38 HIS H H 9.7100 0.005 . 435 . 38 HIS HA H 4.3900 0.005 . 436 . 38 HIS HB2 H 3.2600 0.005 . 437 . 38 HIS HB3 H 3.2600 0.005 . 438 . 38 HIS HD2 H 7.4131 0.005 . 439 . 38 HIS HE1 H 8.1006 0.005 . 440 . 38 HIS C C 177.3500 0.03 . 441 . 38 HIS CA C 57.8500 0.03 . 442 . 38 HIS CB C 30.9700 0.03 . 443 . 38 HIS CD2 C 118.5733 0.03 . 444 . 38 HIS CE1 C 138.5244 0.03 . 445 . 38 HIS N N 121.8300 0.03 . 446 . 39 ARG H H 8.0400 0.005 . 447 . 39 ARG HA H 3.5900 0.005 . 448 . 39 ARG HB2 H 1.3800 0.005 . 449 . 39 ARG HB3 H 1.5300 0.005 . 450 . 39 ARG HG2 H 0.9300 0.005 . 451 . 39 ARG HG3 H 1.2500 0.005 . 452 . 39 ARG HD2 H 2.6700 0.005 . 453 . 39 ARG HD3 H 3.2100 0.005 . 454 . 39 ARG HE H 7.0897 0.005 . 455 . 39 ARG CA C 58.8500 0.03 . 456 . 39 ARG CB C 29.7900 0.03 . 457 . 39 ARG CG C 26.9500 0.03 . 458 . 39 ARG CD C 42.5300 0.03 . 459 . 39 ARG N N 123.9400 0.03 . 460 . 39 ARG NE N 80.7943 0.03 . 461 . 40 ARG HA H 3.9400 0.005 . 462 . 40 ARG HB2 H 1.3600 0.005 . 463 . 40 ARG HB3 H 1.5900 0.005 . 464 . 40 ARG HG2 H 1.2900 0.005 . 465 . 40 ARG HG3 H 1.4300 0.005 . 466 . 40 ARG HD2 H 2.4600 0.005 . 467 . 40 ARG HD3 H 3.3700 0.005 . 468 . 40 ARG HE H 8.0586 0.005 . 469 . 40 ARG C C 178.0000 0.03 . 470 . 40 ARG CA C 56.4700 0.03 . 471 . 40 ARG CB C 31.2000 0.03 . 472 . 40 ARG CG C 25.8100 0.03 . 473 . 40 ARG CD C 43.8600 0.03 . 474 . 40 ARG NE N 86.8481 0.03 . 475 . 41 GLN H H 7.3000 0.005 . 476 . 41 GLN HA H 3.3200 0.005 . 477 . 41 GLN HB2 H -0.1200 0.005 . 478 . 41 GLN HB3 H 1.7800 0.005 . 479 . 41 GLN HG2 H 2.2900 0.005 . 480 . 41 GLN HG3 H 2.5900 0.005 . 481 . 41 GLN HE21 H 7.6496 0.005 . 482 . 41 GLN HE22 H 7.7819 0.005 . 483 . 41 GLN C C 176.2500 0.03 . 484 . 41 GLN CA C 58.9300 0.03 . 485 . 41 GLN CB C 27.8200 0.03 . 486 . 41 GLN CG C 38.5700 0.03 . 487 . 41 GLN N N 115.2200 0.03 . 488 . 41 GLN NE2 N 115.7251 0.03 . 489 . 42 ILE H H 6.1800 0.005 . 490 . 42 ILE HA H 3.0400 0.005 . 491 . 42 ILE HB H 1.5600 0.005 . 492 . 42 ILE HG12 H 0.8600 0.005 . 493 . 42 ILE HG13 H 1.2400 0.005 . 494 . 42 ILE HG2 H 0.3800 0.005 . 495 . 42 ILE HD1 H 0.4900 0.005 . 496 . 42 ILE C C 176.5100 0.03 . 497 . 42 ILE CA C 64.4200 0.03 . 498 . 42 ILE CB C 36.3200 0.03 . 499 . 42 ILE CG1 C 29.1100 0.03 . 500 . 42 ILE CG2 C 16.8800 0.03 . 501 . 42 ILE CD1 C 13.3400 0.03 . 502 . 42 ILE N N 114.0100 0.03 . 503 . 43 GLN H H 6.8300 0.005 . 504 . 43 GLN HA H 3.6500 0.005 . 505 . 43 GLN HB2 H 1.7800 0.005 . 506 . 43 GLN HB3 H 2.1500 0.005 . 507 . 43 GLN HG2 H 2.1500 0.005 . 508 . 43 GLN HG3 H 2.1900 0.005 . 509 . 43 GLN HE21 H 5.6686 0.005 . 510 . 43 GLN HE22 H 7.7766 0.005 . 511 . 43 GLN C C 179.3300 0.03 . 512 . 43 GLN CA C 59.0800 0.03 . 513 . 43 GLN CB C 28.1100 0.03 . 514 . 43 GLN CG C 33.8800 0.03 . 515 . 43 GLN N N 114.5600 0.03 . 516 . 43 GLN NE2 N 109.8371 0.03 . 517 . 44 LYS H H 7.9800 0.005 . 518 . 44 LYS HA H 4.0100 0.005 . 519 . 44 LYS HB2 H 1.9000 0.005 . 520 . 44 LYS HB3 H 1.9700 0.005 . 521 . 44 LYS HG2 H 1.4000 0.005 . 522 . 44 LYS HG3 H 1.5500 0.005 . 523 . 44 LYS HD2 H 1.5400 0.005 . 524 . 44 LYS HD3 H 1.6300 0.005 . 525 . 44 LYS HE2 H 2.7600 0.005 . 526 . 44 LYS HE3 H 2.8500 0.005 . 527 . 44 LYS C C 180.1800 0.03 . 528 . 44 LYS CA C 57.6200 0.03 . 529 . 44 LYS CB C 31.5900 0.03 . 530 . 44 LYS CG C 24.4300 0.03 . 531 . 44 LYS CD C 27.9500 0.03 . 532 . 44 LYS CE C 41.7600 0.03 . 533 . 44 LYS N N 117.1200 0.03 . 534 . 45 TRP H H 9.0500 0.005 . 535 . 45 TRP HA H 4.9300 0.005 . 536 . 45 TRP HB2 H 2.8900 0.005 . 537 . 45 TRP HB3 H 3.1000 0.005 . 538 . 45 TRP HD1 H 6.9367 0.005 . 539 . 45 TRP HE1 H 11.0890 0.005 . 540 . 45 TRP HE3 H 6.9634 0.005 . 541 . 45 TRP HZ2 H 7.4552 0.005 . 542 . 45 TRP HZ3 H 6.3774 0.005 . 543 . 45 TRP HH2 H 6.1221 0.005 . 544 . 45 TRP C C 178.6400 0.03 . 545 . 45 TRP CA C 57.5400 0.03 . 546 . 45 TRP CB C 27.9200 0.03 . 547 . 45 TRP CD1 C 125.3845 0.03 . 548 . 45 TRP CE3 C 119.5691 0.03 . 549 . 45 TRP CZ2 C 114.8036 0.03 . 550 . 45 TRP CZ3 C 121.0010 0.03 . 551 . 45 TRP CH2 C 122.7255 0.03 . 552 . 45 TRP N N 123.2200 0.03 . 553 . 45 TRP NE1 N 128.6320 0.03 . 554 . 46 LEU H H 8.0900 0.005 . 555 . 46 LEU HA H 4.0300 0.005 . 556 . 46 LEU HB2 H 1.4000 0.005 . 557 . 46 LEU HB3 H 1.9000 0.005 . 558 . 46 LEU HG H 1.6200 0.005 . 559 . 46 LEU HD1 H 0.8500 0.005 . 560 . 46 LEU HD2 H 0.4900 0.005 . 561 . 46 LEU C C 180.8700 0.03 . 562 . 46 LEU CA C 58.0300 0.03 . 563 . 46 LEU CB C 42.3300 0.03 . 564 . 46 LEU CG C 26.8600 0.03 . 565 . 46 LEU CD1 C 23.8400 0.03 . 566 . 46 LEU CD2 C 25.3100 0.03 . 567 . 46 LEU N N 118.0000 0.03 . 568 . 47 GLN H H 7.4000 0.005 . 569 . 47 GLN HA H 4.2400 0.005 . 570 . 47 GLN HB2 H 2.2800 0.005 . 571 . 47 GLN HB3 H 2.3300 0.005 . 572 . 47 GLN HG2 H 2.4900 0.005 . 573 . 47 GLN HG3 H 2.7100 0.005 . 574 . 47 GLN HE21 H 6.8289 0.005 . 575 . 47 GLN HE22 H 7.3627 0.005 . 576 . 47 GLN C C 177.6800 0.03 . 577 . 47 GLN CA C 58.0900 0.03 . 578 . 47 GLN CB C 28.4700 0.03 . 579 . 47 GLN CG C 33.9700 0.03 . 580 . 47 GLN N N 116.4300 0.03 . 581 . 47 GLN NE2 N 110.9574 0.03 . 582 . 48 CYS H H 7.8900 0.005 . 583 . 48 CYS HA H 5.1800 0.005 . 584 . 48 CYS HB2 H 3.0800 0.005 . 585 . 48 CYS HB3 H 3.2700 0.005 . 586 . 48 CYS C C 175.1300 0.03 . 587 . 48 CYS CA C 57.0600 0.03 . 588 . 48 CYS CB C 28.2000 0.03 . 589 . 48 CYS N N 114.2300 0.03 . 590 . 49 GLU H H 7.2800 0.005 . 591 . 49 GLU HA H 3.7200 0.005 . 592 . 49 GLU HB2 H 2.0000 0.005 . 593 . 49 GLU HB3 H 2.3200 0.005 . 594 . 49 GLU HG2 H 2.0900 0.005 . 595 . 49 GLU HG3 H 2.2200 0.005 . 596 . 49 GLU C C 177.5200 0.03 . 597 . 49 GLU CA C 60.9300 0.03 . 598 . 49 GLU CB C 29.5800 0.03 . 599 . 49 GLU CG C 36.0200 0.03 . 600 . 49 GLU N N 124.4100 0.03 . 601 . 50 SER H H 8.8100 0.005 . 602 . 50 SER HA H 4.1200 0.005 . 603 . 50 SER HB2 H 3.9000 0.005 . 604 . 50 SER HB3 H 3.9000 0.005 . 605 . 50 SER C C 177.0700 0.03 . 606 . 50 SER CA C 62.1200 0.03 . 607 . 50 SER CB C 62.1400 0.03 . 608 . 50 SER N N 112.6600 0.03 . 609 . 51 ASN H H 7.8000 0.005 . 610 . 51 ASN HA H 4.5300 0.005 . 611 . 51 ASN HB2 H 2.8900 0.005 . 612 . 51 ASN HB3 H 2.8900 0.005 . 613 . 51 ASN HD21 H 6.9673 0.005 . 614 . 51 ASN HD22 H 7.6807 0.005 . 615 . 51 ASN C C 178.1600 0.03 . 616 . 51 ASN CA C 55.7800 0.03 . 617 . 51 ASN CB C 38.3100 0.03 . 618 . 51 ASN N N 120.7300 0.03 . 619 . 51 ASN ND2 N 111.9416 0.03 . 620 . 52 LEU H H 8.1200 0.005 . 621 . 52 LEU HA H 4.0300 0.005 . 622 . 52 LEU HB2 H 1.1200 0.005 . 623 . 52 LEU HB3 H 2.0600 0.005 . 624 . 52 LEU HG H 1.8300 0.005 . 625 . 52 LEU HD1 H 0.7200 0.005 . 626 . 52 LEU HD2 H 0.6600 0.005 . 627 . 52 LEU C C 179.2100 0.03 . 628 . 52 LEU CA C 57.7100 0.03 . 629 . 52 LEU CB C 42.1300 0.03 . 630 . 52 LEU CG C 26.4900 0.03 . 631 . 52 LEU CD1 C 23.2300 0.03 . 632 . 52 LEU CD2 C 26.0000 0.03 . 633 . 52 LEU N N 120.9700 0.03 . 634 . 53 ARG H H 8.4600 0.005 . 635 . 53 ARG HA H 3.9500 0.005 . 636 . 53 ARG HB2 H 1.8500 0.005 . 637 . 53 ARG HB3 H 1.8500 0.005 . 638 . 53 ARG HG2 H 1.6200 0.005 . 639 . 53 ARG HG3 H 1.8200 0.005 . 640 . 53 ARG HD2 H 3.1300 0.005 . 641 . 53 ARG HD3 H 3.1800 0.005 . 642 . 53 ARG HE H 7.6330 0.005 . 643 . 53 ARG C C 178.6900 0.03 . 644 . 53 ARG CA C 59.1400 0.03 . 645 . 53 ARG CB C 29.8100 0.03 . 646 . 53 ARG CG C 29.0800 0.03 . 647 . 53 ARG CD C 42.9700 0.03 . 648 . 53 ARG N N 117.1100 0.03 . 649 . 53 ARG NE N 84.4050 0.03 . 650 . 54 SER H H 7.8900 0.005 . 651 . 54 SER HA H 4.3400 0.005 . 652 . 54 SER HB2 H 3.9700 0.005 . 653 . 54 SER HB3 H 4.0100 0.005 . 654 . 54 SER C C 175.8000 0.03 . 655 . 54 SER CA C 60.4300 0.03 . 656 . 54 SER CB C 63.1000 0.03 . 657 . 54 SER N N 114.0500 0.03 . 658 . 55 SER H H 7.8500 0.005 . 659 . 55 SER HA H 4.3900 0.005 . 660 . 55 SER HB2 H 3.9500 0.005 . 661 . 55 SER HB3 H 3.9900 0.005 . 662 . 55 SER C C 175.3700 0.03 . 663 . 55 SER CA C 60.2100 0.03 . 664 . 55 SER CB C 63.5300 0.03 . 665 . 55 SER N N 116.2600 0.03 . 666 . 56 VAL H H 7.4800 0.005 . 667 . 56 VAL HA H 4.1600 0.005 . 668 . 56 VAL HB H 2.1200 0.005 . 669 . 56 VAL HG1 H 0.8300 0.005 . 670 . 56 VAL HG2 H 0.7800 0.005 . 671 . 56 VAL C C 175.9600 0.03 . 672 . 56 VAL CA C 62.4500 0.03 . 673 . 56 VAL CB C 32.1200 0.03 . 674 . 56 VAL CG1 C 20.2700 0.03 . 675 . 56 VAL CG2 C 21.0400 0.03 . 676 . 56 VAL N N 117.2200 0.03 . 677 . 57 ALA H H 7.7900 0.005 . 678 . 57 ALA HA H 4.2900 0.005 . 679 . 57 ALA HB H 1.4100 0.005 . 680 . 57 ALA C C 177.4300 0.03 . 681 . 57 ALA CA C 52.9500 0.03 . 682 . 57 ALA CB C 19.1600 0.03 . 683 . 57 ALA N N 124.6300 0.03 . 684 . 58 ASN H H 8.1800 0.005 . 685 . 58 ASN HA H 4.7300 0.005 . 686 . 58 ASN HB2 H 2.7100 0.005 . 687 . 58 ASN HB3 H 2.8500 0.005 . 688 . 58 ASN HD21 H 6.8465 0.005 . 689 . 58 ASN HD22 H 7.5638 0.005 . 690 . 58 ASN C C 174.0500 0.03 . 691 . 58 ASN CA C 53.1500 0.03 . 692 . 58 ASN CB C 39.1600 0.03 . 693 . 58 ASN N N 116.9900 0.03 . 694 . 58 ASN ND2 N 112.6073 0.03 . 695 . 59 ASN H H 7.8800 0.005 . 696 . 59 ASN HA H 4.4600 0.005 . 697 . 59 ASN HB2 H 2.6600 0.005 . 698 . 59 ASN HB3 H 2.7500 0.005 . 699 . 59 ASN HD21 H 6.7744 0.005 . 700 . 59 ASN HD22 H 7.4654 0.005 . 701 . 59 ASN CA C 54.7900 0.03 . 702 . 59 ASN CB C 40.4900 0.03 . 703 . 59 ASN N N 123.7200 0.03 . 704 . 59 ASN ND2 N 112.1918 0.03 . stop_ save_ save_chemical_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 5'-D(*TP*GP*AP*GP*GP*CP*GP*TP*CP*AP*AP*C)-3' _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 DT H6 H 7.509 0.005 . 2 . 1 DT H71 H 1.752 0.005 . 3 . 1 DT H72 H 1.752 0.005 . 4 . 1 DT H73 H 1.752 0.005 . 5 . 1 DT H1' H 6.053 0.005 . 6 . 1 DT H2' H 2.203 0.005 . 7 . 1 DT H2'' H 2.473 0.005 . 8 . 2 DG H1 H 12.155 0.005 . 9 . 2 DG H8 H 7.960 0.005 . 10 . 2 DG H1' H 5.921 0.005 . 11 . 2 DG H2' H 2.700 0.005 . 12 . 2 DG H2'' H 2.972 0.005 . 13 . 2 DG H3' H 4.787 0.005 . 14 . 3 DA H2 H 7.487 0.005 . 15 . 3 DA H8 H 7.813 0.005 . 16 . 3 DA H1' H 6.206 0.005 . 17 . 3 DA H2' H 2.632 0.005 . 18 . 3 DA H2'' H 2.756 0.005 . 19 . 3 DA H3' H 4.797 0.005 . 20 . 4 DG H1 H 12.892 0.005 . 21 . 4 DG H8 H 7.643 0.005 . 22 . 4 DG H1' H 5.943 0.005 . 23 . 4 DG H2' H 2.447 0.005 . 24 . 5 DG H1 H 13.221 0.005 . 25 . 5 DG H8 H 7.455 0.005 . 26 . 5 DG H1' H 6.051 0.005 . 27 . 5 DG H2' H 2.279 0.005 . 28 . 5 DG H2'' H 2.754 0.005 . 29 . 6 DC H5 H 5.052 0.005 . 30 . 6 DC H6 H 7.259 0.005 . 31 . 6 DC H41 H 7.151 0.005 . 32 . 6 DC H42 H 8.035 0.005 . 33 . 6 DC H1' H 5.786 0.005 . 34 . 6 DC H2' H 1.907 0.005 . 35 . 6 DC H2'' H 2.345 0.005 . 36 . 6 DC H3' H 4.710 0.005 . 37 . 7 DG H1 H 12.400 0.005 . 38 . 7 DG H8 H 7.774 0.005 . 39 . 7 DG H1' H 6.036 0.005 . 40 . 7 DG H2' H 2.436 0.005 . 41 . 7 DG H2'' H 2.760 0.005 . 42 . 7 DG H3' H 4.892 0.005 . 43 . 8 DT H3 H 13.686 0.005 . 44 . 8 DT H6 H 7.254 0.005 . 45 . 8 DT H71 H 1.455 0.005 . 46 . 8 DT H72 H 1.455 0.005 . 47 . 8 DT H73 H 1.455 0.005 . 48 . 8 DT H1' H 5.883 0.005 . 49 . 8 DT H2' H 2.029 0.005 . 50 . 8 DT H2'' H 2.361 0.005 . 51 . 8 DT H3' H 4.823 0.005 . 52 . 9 DC H5 H 5.597 0.005 . 53 . 9 DC H6 H 7.396 0.005 . 54 . 9 DC H41 H 6.692 0.005 . 55 . 9 DC H42 H 8.190 0.005 . 56 . 9 DC H1' H 5.559 0.005 . 57 . 9 DC H2' H 1.969 0.005 . 58 . 9 DC H2'' H 2.308 0.005 . 59 . 9 DC H3' H 4.813 0.005 . 60 . 10 DA H2 H 6.929 0.005 . 61 . 10 DA H8 H 8.378 0.005 . 62 . 10 DA H1' H 5.489 0.005 . 63 . 10 DA H2' H 2.750 0.005 . 64 . 10 DA H2'' H 2.808 0.005 . 65 . 10 DA H3' H 4.992 0.005 . 66 . 11 DA H2 H 7.813 0.005 . 67 . 11 DA H8 H 8.227 0.005 . 68 . 11 DA H1' H 6.211 0.005 . 69 . 11 DA H2' H 2.683 0.005 . 70 . 11 DA H2'' H 2.820 0.005 . 71 . 11 DA H3' H 5.036 0.005 . 72 . 12 DC H5 H 5.203 0.005 . 73 . 12 DC H6 H 7.239 0.005 . 74 . 12 DC H41 H 6.618 0.005 . 75 . 12 DC H42 H 7.974 0.005 . 76 . 12 DC H1' H 5.946 0.005 . 77 . 12 DC H2' H 2.026 0.005 . 78 . 12 DC H2'' H 2.056 0.005 . 79 . 12 DC H3' H 4.383 0.005 . stop_ save_ save_chemical_shift_set_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 5'-D(*GP*TP*TP*GP*AP*CP*GP*CP*CP*TP*CP*A)-3' _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 H8 H 7.900 0.005 . 2 . 1 DG H1' H 5.957 0.005 . 3 . 1 DG H2' H 2.603 0.005 . 4 . 1 DG H2'' H 2.752 0.005 . 5 . 1 DG H3' H 4.781 0.005 . 6 . 2 DT H3 H 14.152 0.005 . 7 . 2 DT H6 H 7.347 0.005 . 8 . 2 DT H71 H 1.328 0.005 . 9 . 2 DT H72 H 1.328 0.005 . 10 . 2 DT H73 H 1.328 0.005 . 11 . 2 DT H1' H 6.120 0.005 . 12 . 2 DT H2' H 2.069 0.005 . 13 . 2 DT H2'' H 2.532 0.005 . 14 . 2 DT H3' H 4.865 0.005 . 15 . 3 DT H3 H 14.376 0.005 . 16 . 3 DT H6 H 7.597 0.005 . 17 . 3 DT H71 H 1.668 0.005 . 18 . 3 DT H72 H 1.668 0.005 . 19 . 3 DT H73 H 1.668 0.005 . 20 . 3 DT H1' H 5.222 0.005 . 21 . 3 DT H2' H 2.486 0.005 . 22 . 3 DT H2'' H 2.515 0.005 . 23 . 3 DT H3' H 5.031 0.005 . 24 . 4 DG H1 H 12.517 0.005 . 25 . 4 DG H8 H 7.897 0.005 . 26 . 4 DG H1' H 5.864 0.005 . 27 . 4 DG H2' H 2.294 0.005 . 28 . 4 DG H2'' H 2.800 0.005 . 29 . 4 DG H3' H 5.323 0.005 . 30 . 5 DA H2 H 7.707 0.005 . 31 . 5 DA H8 H 8.293 0.005 . 32 . 5 DA H1' H 5.645 0.005 . 33 . 5 DA H2' H 2.166 0.005 . 34 . 5 DA H2'' H 2.259 0.005 . 35 . 5 DA H3' H 4.971 0.005 . 36 . 6 DC H5 H 5.036 0.005 . 37 . 6 DC H6 H 7.218 0.005 . 38 . 6 DC H1' H 6.054 0.005 . 39 . 6 DC H2' H 2.465 0.005 . 40 . 6 DC H2'' H 2.687 0.005 . 41 . 7 DG H1 H 12.496 0.005 . 42 . 7 DG H8 H 7.560 0.005 . 43 . 7 DG H1' H 5.615 0.005 . 44 . 7 DG H2' H 2.408 0.005 . 45 . 7 DG H2'' H 2.532 0.005 . 46 . 8 DC H5 H 5.241 0.005 . 47 . 8 DC H6 H 7.688 0.005 . 48 . 8 DC H41 H 6.426 0.005 . 49 . 8 DC H42 H 8.373 0.005 . 50 . 8 DC H1' H 6.003 0.005 . 51 . 8 DC H2' H 2.363 0.005 . 52 . 8 DC H2'' H 2.541 0.005 . 53 . 8 DC H3' H 4.683 0.005 . 54 . 9 DC H5 H 5.544 0.005 . 55 . 9 DC H6 H 7.454 0.005 . 56 . 9 DC H41 H 6.835 0.005 . 57 . 9 DC H42 H 8.299 0.005 . 58 . 9 DC H1' H 5.723 0.005 . 59 . 9 DC H2' H 2.181 0.005 . 60 . 9 DC H2'' H 2.487 0.005 . 61 . 9 DC H3' H 4.530 0.005 . 62 . 10 DT H3 H 14.060 0.005 . 63 . 10 DT H6 H 7.592 0.005 . 64 . 10 DT H71 H 1.566 0.005 . 65 . 10 DT H72 H 1.566 0.005 . 66 . 10 DT H73 H 1.566 0.005 . 67 . 10 DT H1' H 5.908 0.005 . 68 . 10 DT H2' H 2.191 0.005 . 69 . 10 DT H2'' H 2.469 0.005 . 70 . 10 DT H3' H 4.787 0.005 . 71 . 11 DC H5 H 5.585 0.005 . 72 . 11 DC H6 H 7.495 0.005 . 73 . 11 DC H41 H 6.879 0.005 . 74 . 11 DC H42 H 8.313 0.005 . 75 . 11 DC H1' H 5.885 0.005 . 76 . 11 DC H2' H 1.995 0.005 . 77 . 11 DC H2'' H 2.358 0.005 . 78 . 12 DA H2 H 7.558 0.005 . 79 . 12 DA H8 H 8.151 0.005 . 80 . 12 DA H1' H 6.243 0.005 . 81 . 12 DA H2' H 2.379 0.005 . 82 . 12 DA H2'' H 2.516 0.005 . 83 . 12 DA H3' H 4.619 0.005 . stop_ save_