data_19957 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of DNA-MC1 protein complex ; _BMRB_accession_number 19957 _BMRB_flat_file_name bmr19957.str _Entry_type original _Submission_date 2014-05-07 _Accession_date 2014-05-07 _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 Loth Karine . . 2 Landon Celine . . 3 Paquet Francoise . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 787 "13C chemical shifts" 78 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-14 original author . stop_ _Original_release_date 2014-10-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Chemical shifts assignments of the archaeal MC1 protein and a strongly bent 15 base pairs DNA duplex in complex' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25212183 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Loth Karine . . 2 Landon Celine . . 3 Paquet Francoise . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2014 _Details . loop_ _Keyword Archaea 'DNA bending' 'DNA-protein complex' MC1 'minor groove' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name DNA-MC1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MC1 $MC1 DNA1 $DNA1 DNA2 $DNA2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MC1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MC1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; SNTRNFVLRDEDGNEHGVFT GKQPRQAALKAANRGSGTKA NPDIIRLRERGTKKVHVFKA WKEIVDAPKNRPAWMPEKIS KPFVKKERIEKLE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 ASN 3 3 THR 4 4 ARG 5 5 ASN 6 6 PHE 7 7 VAL 8 8 LEU 9 9 ARG 10 10 ASP 11 11 GLU 12 12 ASP 13 13 GLY 14 14 ASN 15 15 GLU 16 16 HIS 17 17 GLY 18 18 VAL 19 19 PHE 20 20 THR 21 21 GLY 22 22 LYS 23 23 GLN 24 24 PRO 25 25 ARG 26 26 GLN 27 27 ALA 28 28 ALA 29 29 LEU 30 30 LYS 31 31 ALA 32 32 ALA 33 33 ASN 34 34 ARG 35 35 GLY 36 36 SER 37 37 GLY 38 38 THR 39 39 LYS 40 40 ALA 41 41 ASN 42 42 PRO 43 43 ASP 44 44 ILE 45 45 ILE 46 46 ARG 47 47 LEU 48 48 ARG 49 49 GLU 50 50 ARG 51 51 GLY 52 52 THR 53 53 LYS 54 54 LYS 55 55 VAL 56 56 HIS 57 57 VAL 58 58 PHE 59 59 LYS 60 60 ALA 61 61 TRP 62 62 LYS 63 63 GLU 64 64 ILE 65 65 VAL 66 66 ASP 67 67 ALA 68 68 PRO 69 69 LYS 70 70 ASN 71 71 ARG 72 72 PRO 73 73 ALA 74 74 TRP 75 75 MET 76 76 PRO 77 77 GLU 78 78 LYS 79 79 ILE 80 80 SER 81 81 LYS 82 82 PRO 83 83 PHE 84 84 VAL 85 85 LYS 86 86 LYS 87 87 GLU 88 88 ARG 89 89 ILE 90 90 GLU 91 91 LYS 92 92 LEU 93 93 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 PDB 1T23 "Nmr Solution Structure Of The Archaebacterial Chromosomal Protein Mc1" 100.00 93 100.00 100.00 1.99e-59 PDB 2KHL "Refined Solution Structure Of Methanosarcina Thermophila Protein Mc1" 100.00 93 100.00 100.00 1.99e-59 GB AKB13417 "Chromosomal protein MC1 [Methanosarcina thermophila TM-1]" 100.00 94 100.00 100.00 1.27e-59 GB AKB15948 "Chromosomal protein MC1 [Methanosarcina thermophila CHTI-55]" 100.00 94 100.00 100.00 1.27e-59 GB ALK04717 "chromosomal protein MC1 [Methanosarcina sp. 795]" 100.00 94 100.00 100.00 1.27e-59 REF WP_048167444 "chromosomal protein MC1 [Methanosarcina thermophila]" 100.00 94 100.00 100.00 1.27e-59 SP P12770 "RecName: Full=Chromosomal protein MC1" 100.00 93 100.00 100.00 1.99e-59 stop_ save_ save_DNA1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA1 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence AAAAACACACACCCA loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DA 2 2 DA 3 3 DA 4 4 DA 5 5 DA 6 6 DC 7 7 DA 8 8 DC 9 9 DA 10 10 DC 11 11 DA 12 12 DC 13 13 DC 14 14 DC 15 15 DA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 15 _Mol_residue_sequence TGGGTGTGTGTTTTT loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 DT 2 2 DG 3 3 DG 4 4 DG 5 5 DT 6 6 DG 7 7 DT 8 8 DG 9 9 DT 10 10 DG 11 11 DT 12 12 DT 13 13 DT 14 14 DT 15 15 DT 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 $MC1 'E. Coli' 562 Bacteria . . . $DNA1 . . . . . . $DNA2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $MC1 'recombinant technology' . . . . pET24a-mc1 $DNA1 'chemical synthesis' . . . . . $DNA2 '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 $MC1 1.18 mM [U-15N] $DNA1 1.18 mM '[U-13C; U-15N]' $DNA2 1.18 mM 'natural abundance' 'sodium phosphate' 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' EDTA 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CcpNMR _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance III HD' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6 . pH pressure 1 . atm temperature 299 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 0.00 internal indirect . . . 0.251449530 water H 1 protons ppm 0.00 internal direct . . . 1.000000000 water N 15 protons ppm 0.00 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name MC1 _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 2 2 ASN HA H 4.928 0.04 1 2 2 2 ASN HB2 H 2.806 0.04 1 3 2 2 ASN HB3 H 2.902 0.04 1 4 2 2 ASN HD21 H 7.679 0.04 1 5 2 2 ASN HD22 H 7.037 0.04 1 6 2 2 ASN ND2 N 114.914 0.20 1 7 3 3 THR H H 8.358 0.04 1 8 3 3 THR HA H 4.064 0.04 1 9 3 3 THR HB H 4.064 0.04 1 10 3 3 THR HG2 H 1.195 0.04 1 11 3 3 THR N N 117.937 0.20 1 12 4 4 ARG H H 8.245 0.04 1 13 4 4 ARG HA H 4.467 0.04 1 14 4 4 ARG HB2 H 1.712 0.04 1 15 4 4 ARG HB3 H 1.908 0.04 1 16 4 4 ARG HG2 H 1.681 0.04 1 17 4 4 ARG HG3 H 1.681 0.04 1 18 4 4 ARG HD2 H 3.179 0.04 1 19 4 4 ARG HD3 H 3.323 0.04 1 20 4 4 ARG HE H 7.531 0.04 1 21 4 4 ARG N N 127.966 0.20 1 22 4 4 ARG NE N 86.59 0.20 1 23 5 5 ASN H H 8.375 0.04 1 24 5 5 ASN HA H 4.964 0.04 1 25 5 5 ASN HB2 H 2.217 0.04 1 26 5 5 ASN HB3 H 2.598 0.04 1 27 5 5 ASN HD21 H 7.237 0.04 1 28 5 5 ASN HD22 H 6.764 0.04 1 29 5 5 ASN N N 119.572 0.20 1 30 5 5 ASN ND2 N 114.403 0.20 1 31 6 6 PHE H H 9.047 0.04 1 32 6 6 PHE HA H 5.273 0.04 1 33 6 6 PHE HB2 H 2.803 0.04 1 34 6 6 PHE HB3 H 3.100 0.04 1 35 6 6 PHE HD1 H 7.114 0.04 3 36 6 6 PHE HD2 H 7.114 0.04 3 37 6 6 PHE HE1 H 7.441 0.04 3 38 6 6 PHE HE2 H 7.441 0.04 3 39 6 6 PHE HZ H 6.569 0.04 1 40 6 6 PHE N N 123.046 0.20 1 41 7 7 VAL H H 9.429 0.04 1 42 7 7 VAL HA H 5.105 0.04 1 43 7 7 VAL HB H 2.031 0.04 1 44 7 7 VAL HG1 H 1.032 0.04 1 45 7 7 VAL HG2 H 1.020 0.04 1 46 7 7 VAL N N 122.034 0.20 1 47 8 8 LEU H H 8.601 0.04 1 48 8 8 LEU HA H 5.061 0.04 1 49 8 8 LEU HB2 H 1.839 0.04 1 50 8 8 LEU HB3 H 2.033 0.04 1 51 8 8 LEU HG H 1.619 0.04 1 52 8 8 LEU HD1 H 0.949 0.04 1 53 8 8 LEU HD2 H 1.021 0.04 1 54 8 8 LEU N N 128.886 0.20 1 55 9 9 ARG H H 8.885 0.04 1 56 9 9 ARG HA H 5.343 0.04 1 57 9 9 ARG HB2 H 1.699 0.04 1 58 9 9 ARG HB3 H 1.833 0.04 1 59 9 9 ARG HD2 H 3.021 0.04 1 60 9 9 ARG HD3 H 3.170 0.04 1 61 9 9 ARG HE H 8.182 0.04 1 62 9 9 ARG N N 127.680 0.20 1 63 9 9 ARG NE N 87.76 0.20 1 64 10 10 ASP H H 8.922 0.04 1 65 10 10 ASP HA H 5.036 0.04 1 66 10 10 ASP HB2 H 2.945 0.04 1 67 10 10 ASP HB3 H 3.448 0.04 1 68 10 10 ASP N N 127.047 0.20 1 69 11 11 GLU H H 9.212 0.04 1 70 11 11 GLU HA H 3.956 0.04 1 71 11 11 GLU HB2 H 2.133 0.04 1 72 11 11 GLU HB3 H 2.133 0.04 1 73 11 11 GLU HG2 H 2.371 0.04 1 74 11 11 GLU HG3 H 2.371 0.04 1 75 11 11 GLU N N 121.454 0.20 1 76 12 12 ASP H H 8.070 0.04 1 77 12 12 ASP HA H 4.759 0.04 1 78 12 12 ASP HB2 H 2.815 0.04 1 79 12 12 ASP HB3 H 2.815 0.04 1 80 12 12 ASP N N 118.948 0.20 1 81 13 13 GLY H H 8.071 0.04 1 82 13 13 GLY HA2 H 3.447 0.04 1 83 13 13 GLY HA3 H 4.314 0.04 1 84 13 13 GLY N N 109.962 0.20 1 85 14 14 ASN H H 8.416 0.04 1 86 14 14 ASN HA H 4.647 0.04 1 87 14 14 ASN HB2 H 2.673 0.04 1 88 14 14 ASN HB3 H 3.187 0.04 1 89 14 14 ASN HD22 H 7.192 0.04 1 90 14 14 ASN N N 121.547 0.20 1 91 14 14 ASN ND2 N 119.188 0.20 1 92 15 15 GLU H H 8.566 0.04 1 93 15 15 GLU HA H 5.381 0.04 1 94 15 15 GLU HB2 H 1.910 0.04 1 95 15 15 GLU HB3 H 1.910 0.04 1 96 15 15 GLU HG2 H 2.564 0.04 1 97 15 15 GLU HG3 H 2.564 0.04 1 98 15 15 GLU N N 123.920 0.20 1 99 16 16 HIS H H 8.966 0.04 1 100 16 16 HIS HA H 4.886 0.04 1 101 16 16 HIS HB2 H 3.060 0.04 1 102 16 16 HIS HB3 H 3.466 0.04 1 103 16 16 HIS HD2 H 6.985 0.04 1 104 16 16 HIS HE1 H 8.507 0.04 1 105 16 16 HIS N N 121.736 0.20 1 106 17 17 GLY H H 8.418 0.04 1 107 17 17 GLY HA2 H 3.847 0.04 1 108 17 17 GLY HA3 H 4.090 0.04 1 109 17 17 GLY N N 111.919 0.20 1 110 18 18 VAL H H 7.560 0.04 1 111 18 18 VAL HA H 4.819 0.04 1 112 18 18 VAL HB H 1.830 0.04 1 113 18 18 VAL HG1 H 0.810 0.04 1 114 18 18 VAL HG2 H 0.895 0.04 1 115 18 18 VAL N N 119.397 0.20 1 116 19 19 PHE H H 9.550 0.04 1 117 19 19 PHE HA H 4.954 0.04 1 118 19 19 PHE HB2 H 2.623 0.04 1 119 19 19 PHE HB3 H 3.100 0.04 1 120 19 19 PHE HD1 H 7.202 0.04 3 121 19 19 PHE HD2 H 7.202 0.04 3 122 19 19 PHE HE1 H 7.163 0.04 3 123 19 19 PHE HE2 H 7.163 0.04 3 124 19 19 PHE N N 128.079 0.20 1 125 20 20 THR H H 8.779 0.04 1 126 20 20 THR HA H 5.785 0.04 1 127 20 20 THR HB H 4.300 0.04 1 128 20 20 THR HG2 H 1.247 0.04 1 129 20 20 THR N N 114.987 0.20 1 130 21 21 GLY H H 8.550 0.04 1 131 21 21 GLY HA2 H 4.092 0.04 1 132 21 21 GLY HA3 H 3.861 0.04 1 133 21 21 GLY N N 107.270 0.20 1 134 22 22 LYS H H 8.958 0.04 1 135 22 22 LYS HA H 4.466 0.04 1 136 22 22 LYS HB2 H 2.185 0.04 1 137 22 22 LYS HB3 H 2.185 0.04 1 138 22 22 LYS HG2 H 1.636 0.04 1 139 22 22 LYS HD2 H 2.025 0.04 1 140 22 22 LYS HD3 H 2.025 0.04 1 141 22 22 LYS HE2 H 3.308 0.04 1 142 23 23 GLN H H 7.588 0.04 1 143 23 23 GLN HA H 4.804 0.04 1 144 23 23 GLN HB2 H 2.700 0.04 1 145 23 23 GLN HB3 H 2.700 0.04 1 146 23 23 GLN HG2 H 2.474 0.04 1 147 23 23 GLN HG3 H 2.474 0.04 1 148 23 23 GLN HE21 H 7.736 0.04 1 149 23 23 GLN HE22 H 6.955 0.04 1 150 23 23 GLN N N 116.057 0.20 1 151 23 23 GLN NE2 N 112.607 0.20 1 152 24 24 PRO HA H 2.882 0.04 1 153 24 24 PRO HB2 H 0.134 0.04 1 154 24 24 PRO HD2 H 4.468 0.04 1 155 24 24 PRO HD3 H 4.003 0.04 1 156 25 25 ARG H H 8.357 0.04 1 157 25 25 ARG HA H 3.413 0.04 1 158 25 25 ARG HE H 7.322 0.04 1 159 25 25 ARG HH11 H 10.070 0.04 2 160 25 25 ARG HH12 H 10.070 0.04 2 161 25 25 ARG HH21 H 10.099 0.04 2 162 25 25 ARG HH22 H 10.099 0.04 2 163 25 25 ARG N N 117.937 0.20 1 164 25 25 ARG NE N 85.88 0.20 1 165 26 26 GLN H H 7.091 0.04 1 166 26 26 GLN HA H 3.869 0.04 1 167 26 26 GLN HB2 H 2.159 0.04 1 168 26 26 GLN HB3 H 2.250 0.04 1 169 26 26 GLN HG2 H 2.478 0.04 1 170 26 26 GLN HG3 H 2.478 0.04 1 171 26 26 GLN HE21 H 7.730 0.04 1 172 26 26 GLN HE22 H 7.152 0.04 1 173 26 26 GLN N N 117.027 0.20 1 174 26 26 GLN NE2 N 113.894 0.20 1 175 27 27 ALA H H 6.568 0.04 1 176 27 27 ALA HA H 3.992 0.04 1 177 27 27 ALA HB H 0.870 0.04 1 178 27 27 ALA N N 122.097 0.20 1 179 28 28 ALA H H 7.825 0.04 1 180 28 28 ALA HA H 3.194 0.04 1 181 28 28 ALA HB H 0.135 0.04 1 182 28 28 ALA N N 122.187 0.20 1 183 29 29 LEU H H 7.806 0.04 1 184 29 29 LEU HA H 3.502 0.04 1 185 29 29 LEU HB2 H 1.679 0.04 1 186 29 29 LEU HB3 H 1.486 0.04 1 187 29 29 LEU HD1 H 0.784 0.04 1 188 29 29 LEU HD2 H 0.565 0.04 1 189 29 29 LEU N N 120.000 0.20 1 190 30 30 LYS H H 6.659 0.04 1 191 30 30 LYS HA H 4.143 0.04 1 192 30 30 LYS HB2 H 2.119 0.04 1 193 30 30 LYS HB3 H 2.119 0.04 1 194 30 30 LYS HG2 H 1.895 0.04 1 195 30 30 LYS HG3 H 1.827 0.04 1 196 30 30 LYS HD2 H 1.667 0.04 1 197 30 30 LYS HD3 H 1.667 0.04 1 198 30 30 LYS HE2 H 3.184 0.04 1 199 30 30 LYS HE3 H 3.184 0.04 1 200 30 30 LYS N N 118.739 0.20 1 201 31 31 ALA H H 7.266 0.04 1 202 31 31 ALA HA H 3.402 0.04 1 203 31 31 ALA HB H 0.559 0.04 1 204 31 31 ALA N N 124.461 0.20 1 205 32 32 ALA H H 8.814 0.04 1 206 32 32 ALA HA H 3.840 0.04 1 207 32 32 ALA HB H 1.323 0.04 1 208 32 32 ALA N N 124.503 0.20 1 209 33 33 ASN H H 7.534 0.04 1 210 33 33 ASN HA H 4.446 0.04 1 211 33 33 ASN HB2 H 2.900 0.04 1 212 33 33 ASN HB3 H 2.900 0.04 1 213 33 33 ASN HD21 H 7.728 0.04 1 214 33 33 ASN HD22 H 7.157 0.04 1 215 33 33 ASN N N 115.977 0.20 1 216 34 34 ARG H H 7.324 0.04 1 217 34 34 ARG HA H 4.524 0.04 1 218 34 34 ARG HB2 H 1.912 0.04 1 219 34 34 ARG HB3 H 2.268 0.04 1 220 34 34 ARG HG2 H 1.933 0.04 1 221 34 34 ARG HG3 H 1.863 0.04 1 222 34 34 ARG HD2 H 3.381 0.04 1 223 34 34 ARG HD3 H 3.381 0.04 1 224 34 34 ARG HE H 7.526 0.04 1 225 34 34 ARG N N 117.057 0.20 1 226 34 34 ARG NE N 86.59 0.20 1 227 35 35 GLY H H 7.355 0.04 1 228 35 35 GLY HA2 H 4.118 0.04 1 229 35 35 GLY HA3 H 4.524 0.04 1 230 35 35 GLY N N 109.987 0.20 1 231 36 36 SER H H 8.762 0.04 1 232 36 36 SER HA H 4.825 0.04 1 233 36 36 SER HB2 H 4.007 0.04 1 234 36 36 SER HB3 H 4.007 0.04 1 235 36 36 SER N N 114.987 0.20 1 236 37 37 GLY H H 8.952 0.04 1 237 37 37 GLY HA2 H 4.315 0.04 1 238 37 37 GLY HA3 H 4.315 0.04 1 239 37 37 GLY N N 113.499 0.20 1 240 38 38 THR H H 7.813 0.04 1 241 38 38 THR HA H 5.137 0.04 1 242 38 38 THR HB H 4.645 0.04 1 243 38 38 THR HG2 H 1.385 0.04 1 244 38 38 THR N N 116.086 0.20 1 245 39 39 LYS H H 8.919 0.04 1 246 39 39 LYS HA H 2.109 0.04 1 247 39 39 LYS HB2 H 1.410 0.04 1 248 39 39 LYS HB3 H 1.465 0.04 1 249 39 39 LYS HG2 H 0.555 0.04 1 250 39 39 LYS HG3 H 0.879 0.04 1 251 40 40 ALA H H 7.836 0.04 1 252 40 40 ALA HA H 4.002 0.04 1 253 40 40 ALA HB H 1.285 0.04 1 254 40 40 ALA N N 117.998 0.20 1 255 41 41 ASN H H 7.461 0.04 1 256 41 41 ASN HA H 5.070 0.04 1 257 41 41 ASN HB2 H 2.471 0.04 1 258 41 41 ASN HB3 H 2.808 0.04 1 259 41 41 ASN HD21 H 7.583 0.04 1 260 41 41 ASN HD22 H 6.814 0.04 1 261 41 41 ASN N N 117.136 0.20 1 262 41 41 ASN ND2 N 114.580 0.20 1 263 42 42 PRO HA H 4.820 0.04 1 264 42 42 PRO HB2 H 2.266 0.04 1 265 42 42 PRO HG2 H 1.827 0.04 1 266 42 42 PRO HD2 H 3.556 0.04 1 267 42 42 PRO HD3 H 3.241 0.04 1 268 43 43 ASP H H 9.415 0.04 1 269 43 43 ASP HA H 4.919 0.04 1 270 43 43 ASP HB2 H 2.699 0.04 1 271 43 43 ASP HB3 H 2.699 0.04 1 272 43 43 ASP N N 122.572 0.20 1 273 44 44 ILE H H 8.544 0.04 1 274 44 44 ILE HA H 5.114 0.04 1 275 44 44 ILE HB H 2.005 0.04 1 276 44 44 ILE HG12 H 1.470 0.04 1 277 44 44 ILE HG13 H 1.558 0.04 1 278 44 44 ILE HG2 H 0.830 0.04 1 279 44 44 ILE HD1 H 0.859 0.04 1 280 44 44 ILE N N 123.424 0.20 1 281 45 45 ILE H H 9.336 0.04 1 282 45 45 ILE HA H 5.109 0.04 1 283 45 45 ILE HG12 H 1.323 0.04 1 284 45 45 ILE HG13 H 1.685 0.04 1 285 45 45 ILE HG2 H 0.798 0.04 1 286 45 45 ILE HD1 H 0.533 0.04 1 287 45 45 ILE N N 125.768 0.20 1 288 46 46 ARG H H 8.394 0.04 1 289 46 46 ARG HA H 5.003 0.04 1 290 46 46 ARG HB2 H 1.674 0.04 1 291 46 46 ARG HB3 H 2.439 0.04 1 292 46 46 ARG HG2 H 1.401 0.04 1 293 46 46 ARG HG3 H 1.495 0.04 1 294 46 46 ARG HD2 H 3.078 0.04 1 295 46 46 ARG HD3 H 3.078 0.04 1 296 46 46 ARG HE H 8.181 0.04 1 297 46 46 ARG N N 125.355 0.20 1 298 46 46 ARG NE N 87.76 0.20 1 299 47 47 LEU H H 9.313 0.04 1 300 47 47 LEU HA H 5.409 0.04 1 301 47 47 LEU HB2 H 1.580 0.04 1 302 47 47 LEU HB3 H 1.876 0.04 1 303 47 47 LEU HG H 0.507 0.04 1 304 47 47 LEU HD1 H 0.616 0.04 1 305 47 47 LEU HD2 H 0.510 0.04 1 306 47 47 LEU N N 125.101 0.20 1 307 48 48 ARG H H 9.739 0.04 1 308 48 48 ARG HA H 5.446 0.04 1 309 48 48 ARG HB2 H 1.491 0.04 1 310 48 48 ARG HB3 H 2.044 0.04 1 311 48 48 ARG HG2 H 1.614 0.04 1 312 48 48 ARG HG3 H 1.727 0.04 1 313 48 48 ARG HD2 H 2.709 0.04 1 314 48 48 ARG HD3 H 3.324 0.04 1 315 48 48 ARG HE H 7.954 0.04 1 316 48 48 ARG N N 128.858 0.20 1 317 48 48 ARG NE N 87.76 0.20 1 318 49 49 GLU H H 9.107 0.04 1 319 49 49 GLU HA H 4.292 0.04 1 320 49 49 GLU HB2 H 1.982 0.04 1 321 49 49 GLU HB3 H 1.943 0.04 1 322 49 49 GLU HG2 H 2.343 0.04 1 323 49 49 GLU HG3 H 2.343 0.04 1 324 50 50 ARG H H 8.666 0.04 1 325 50 50 ARG HA H 4.023 0.04 1 326 50 50 ARG HB2 H 1.613 0.04 1 327 50 50 ARG HB3 H 1.736 0.04 1 328 50 50 ARG HG2 H 1.915 0.04 1 329 50 50 ARG HG3 H 1.915 0.04 1 330 50 50 ARG HD2 H 3.182 0.04 1 331 50 50 ARG HD3 H 3.182 0.04 1 332 50 50 ARG HE H 7.572 0.04 1 333 50 50 ARG N N 133.146 0.20 1 334 51 51 GLY H H 8.092 0.04 1 335 51 51 GLY HA2 H 3.837 0.04 1 336 51 51 GLY HA3 H 4.336 0.04 1 337 51 51 GLY N N 111.776 0.20 1 338 52 52 THR H H 8.091 0.04 1 339 52 52 THR HA H 5.089 0.04 1 340 52 52 THR HB H 4.462 0.04 1 341 52 52 THR HG1 H 5.621 0.04 1 342 52 52 THR HG2 H 1.166 0.04 1 343 52 52 THR N N 111.776 0.20 1 344 53 53 LYS H H 8.942 0.04 1 345 53 53 LYS HA H 4.784 0.04 1 346 53 53 LYS HB2 H 1.831 0.04 1 347 53 53 LYS HB3 H 1.831 0.04 1 348 53 53 LYS HG2 H 1.485 0.04 1 349 53 53 LYS HG3 H 1.485 0.04 1 350 53 53 LYS N N 121.711 0.20 1 351 54 54 LYS H H 8.161 0.04 1 352 54 54 LYS HA H 4.586 0.04 1 353 54 54 LYS HB2 H 1.441 0.04 1 354 54 54 LYS HB3 H 1.979 0.04 1 355 54 54 LYS HG2 H 1.441 0.04 1 356 54 54 LYS HG3 H 1.650 0.04 1 357 54 54 LYS HD2 H 1.199 0.04 1 358 54 54 LYS HD3 H 1.199 0.04 1 359 54 54 LYS HE2 H 2.974 0.04 1 360 54 54 LYS HE3 H 2.974 0.04 1 361 54 54 LYS N N 120.936 0.20 1 362 55 55 VAL H H 8.975 0.04 1 363 55 55 VAL HA H 4.466 0.04 1 364 55 55 VAL HB H 2.051 0.04 1 365 55 55 VAL HG1 H 0.808 0.04 1 366 55 55 VAL HG2 H 0.808 0.04 1 367 55 55 VAL N N 124.820 0.20 1 368 56 56 HIS H H 9.437 0.04 1 369 56 56 HIS HA H 4.466 0.04 1 370 56 56 HIS HB2 H 2.905 0.04 1 371 56 56 HIS HB3 H 3.416 0.04 1 372 56 56 HIS HD2 H 7.441 0.04 1 373 56 56 HIS HE1 H 8.013 0.04 1 374 56 56 HIS N N 130.251 0.20 1 375 57 57 VAL H H 8.793 0.04 1 376 57 57 VAL HA H 5.123 0.04 1 377 57 57 VAL HB H 1.971 0.04 1 378 57 57 VAL HG1 H 0.821 0.04 1 379 57 57 VAL HG2 H 0.821 0.04 1 380 57 57 VAL N N 127.151 0.20 1 381 58 58 PHE H H 9.552 0.04 1 382 58 58 PHE HA H 5.349 0.04 1 383 58 58 PHE HB2 H 2.601 0.04 1 384 58 58 PHE HB3 H 3.067 0.04 1 385 58 58 PHE HD1 H 6.975 0.04 3 386 58 58 PHE HD2 H 6.975 0.04 3 387 58 58 PHE HE1 H 7.362 0.04 3 388 58 58 PHE HE2 H 7.362 0.04 3 389 58 58 PHE HZ H 7.108 0.04 1 390 58 58 PHE N N 126.817 0.20 1 391 59 59 LYS H H 9.296 0.04 1 392 59 59 LYS HA H 5.377 0.04 1 393 59 59 LYS HB2 H 2.238 0.04 1 394 59 59 LYS HB3 H 2.134 0.04 1 395 59 59 LYS N N 122.262 0.20 1 396 60 60 ALA H H 9.593 0.04 1 397 60 60 ALA HA H 5.583 0.04 1 398 60 60 ALA HB H 1.325 0.04 1 399 60 60 ALA N N 127.589 0.20 1 400 61 61 TRP H H 9.100 0.04 1 401 61 61 TRP HA H 5.413 0.04 1 402 61 61 TRP HB2 H 2.414 0.04 1 403 61 61 TRP HB3 H 3.343 0.04 1 404 61 61 TRP HD1 H 6.759 0.04 1 405 61 61 TRP HE1 H 10.975 0.04 1 406 61 61 TRP HE3 H 7.096 0.04 1 407 61 61 TRP HZ2 H 7.269 0.04 1 408 61 61 TRP HZ3 H 6.759 0.04 1 409 61 61 TRP HH2 H 7.059 0.04 1 410 61 61 TRP N N 122.483 0.20 1 411 61 61 TRP NE1 N 135.213 0.20 1 412 62 62 LYS H H 7.586 0.04 1 413 62 62 LYS HA H 5.515 0.04 1 414 62 62 LYS HB2 H 1.830 0.04 1 415 62 62 LYS HB3 H 1.830 0.04 1 416 62 62 LYS N N 116.057 0.20 1 417 63 63 GLU H H 8.947 0.04 1 418 63 63 GLU HA H 4.798 0.04 1 419 63 63 GLU HB2 H 2.440 0.04 1 420 63 63 GLU HB3 H 2.246 0.04 1 421 63 63 GLU HG2 H 2.388 0.04 1 422 63 63 GLU HG3 H 2.388 0.04 1 423 63 63 GLU N N 121.399 0.20 1 424 64 64 ILE H H 8.611 0.04 1 425 64 64 ILE HA H 4.795 0.04 1 426 64 64 ILE HB H 1.887 0.04 1 427 64 64 ILE HG12 H 1.333 0.04 1 428 64 64 ILE HG13 H 1.594 0.04 1 429 64 64 ILE HG2 H 0.845 0.04 1 430 64 64 ILE HD1 H 0.845 0.04 1 431 64 64 ILE N N 124.661 0.20 1 432 65 65 VAL H H 9.365 0.04 1 433 65 65 VAL HA H 4.841 0.04 1 434 65 65 VAL HB H 2.395 0.04 1 435 65 65 VAL HG1 H 0.863 0.04 1 436 65 65 VAL HG2 H 1.092 0.04 1 437 65 65 VAL N N 125.146 0.20 1 438 66 66 ASP H H 8.316 0.04 1 439 66 66 ASP HB2 H 2.513 0.04 1 440 66 66 ASP HB3 H 2.725 0.04 1 441 66 66 ASP N N 121.691 0.20 1 442 67 67 ALA H H 8.302 0.04 1 443 67 67 ALA HA H 4.220 0.04 1 444 67 67 ALA HB H 1.315 0.04 1 445 67 67 ALA N N 127.040 0.20 1 446 68 68 PRO HA H 4.434 0.04 1 447 68 68 PRO HB2 H 2.569 0.04 1 448 68 68 PRO HB3 H 2.520 0.04 1 449 69 69 LYS H H 8.481 0.04 1 450 69 69 LYS HA H 3.921 0.04 1 451 69 69 LYS HB2 H 1.795 0.04 1 452 69 69 LYS HB3 H 1.795 0.04 1 453 69 69 LYS HG2 H 1.504 0.04 1 454 69 69 LYS HG3 H 1.504 0.04 1 455 69 69 LYS HD2 H 2.379 0.04 1 456 69 69 LYS HD3 H 2.379 0.04 1 457 69 69 LYS N N 122.731 0.20 1 458 70 70 ASN H H 8.193 0.04 1 459 70 70 ASN HA H 4.674 0.04 1 460 70 70 ASN HB2 H 2.777 0.04 1 461 70 70 ASN HB3 H 2.777 0.04 1 462 70 70 ASN HD21 H 7.640 0.04 1 463 70 70 ASN HD22 H 6.911 0.04 1 464 70 70 ASN N N 117.994 0.20 1 465 70 70 ASN ND2 N 114.390 0.20 1 466 71 71 ARG H H 7.402 0.04 1 467 71 71 ARG HA H 4.366 0.04 1 468 71 71 ARG HB2 H 1.578 0.04 1 469 71 71 ARG HB3 H 1.733 0.04 1 470 71 71 ARG HG2 H 1.209 0.04 1 471 71 71 ARG HG3 H 1.397 0.04 1 472 71 71 ARG HD2 H 2.543 0.04 1 473 71 71 ARG HD3 H 2.960 0.04 1 474 71 71 ARG HE H 6.711 0.04 1 475 71 71 ARG HH11 H 7.438 0.04 1 476 71 71 ARG HH12 H 7.438 0.04 1 477 71 71 ARG N N 121.354 0.20 1 478 71 71 ARG NE N 87.91 0.20 1 479 72 72 PRO HA H 4.086 0.04 1 480 72 72 PRO HB2 H 0.068 0.04 1 481 72 72 PRO HB3 H 1.579 0.04 1 482 72 72 PRO HD2 H 3.246 0.04 1 483 72 72 PRO HD3 H 2.925 0.04 1 484 73 73 ALA H H 8.512 0.04 1 485 73 73 ALA HA H 3.902 0.04 1 486 73 73 ALA HB H 1.393 0.04 1 487 73 73 ALA N N 123.915 0.20 1 488 74 74 TRP H H 6.419 0.04 1 489 74 74 TRP HA H 4.396 0.04 1 490 74 74 TRP HB2 H 3.022 0.04 1 491 74 74 TRP HB3 H 3.461 0.04 1 492 74 74 TRP HD1 H 6.845 0.04 1 493 74 74 TRP HE1 H 10.278 0.04 1 494 74 74 TRP HE3 H 6.815 0.04 1 495 74 74 TRP HZ2 H 7.169 0.04 1 496 74 74 TRP HZ3 H 7.097 0.04 1 497 74 74 TRP HH2 H 6.677 0.04 1 498 74 74 TRP N N 111.494 0.20 1 499 74 74 TRP NE1 N 133.346 0.20 1 500 75 75 MET H H 7.060 0.04 1 501 75 75 MET HA H 4.433 0.04 1 502 75 75 MET HB2 H 1.731 0.04 1 503 75 75 MET HB3 H 1.877 0.04 1 504 75 75 MET HG2 H 2.438 0.04 1 505 75 75 MET HG3 H 2.438 0.04 1 506 75 75 MET HE H 1.945 0.04 1 507 75 75 MET N N 126.637 0.20 1 508 76 76 PRO HA H 4.564 0.04 1 509 76 76 PRO HB2 H 2.468 0.04 1 510 76 76 PRO HB3 H 2.379 0.04 1 511 76 76 PRO HD2 H 3.990 0.04 1 512 76 76 PRO HD3 H 3.990 0.04 1 513 77 77 GLU H H 8.139 0.04 1 514 77 77 GLU HA H 3.694 0.04 1 515 77 77 GLU HB2 H 2.020 0.04 1 516 77 77 GLU HB3 H 2.020 0.04 1 517 77 77 GLU HG2 H 2.280 0.04 1 518 77 77 GLU HG3 H 2.278 0.04 1 519 77 77 GLU N N 115.293 0.20 1 520 78 78 LYS H H 7.455 0.04 1 521 78 78 LYS HA H 5.097 0.04 1 522 78 78 LYS HB2 H 1.886 0.04 1 523 78 78 LYS HB3 H 2.137 0.04 1 524 78 78 LYS HG2 H 1.483 0.04 1 525 78 78 LYS HG3 H 1.533 0.04 1 526 78 78 LYS HE2 H 2.928 0.04 1 527 78 78 LYS HE3 H 2.928 0.04 1 528 78 78 LYS N N 119.573 0.20 1 529 79 79 ILE H H 8.973 0.04 1 530 79 79 ILE HA H 4.689 0.04 1 531 79 79 ILE HB H 1.887 0.04 1 532 79 79 ILE HG12 H 1.401 0.04 1 533 79 79 ILE HG13 H 1.685 0.04 1 534 79 79 ILE HG2 H 1.400 0.04 1 535 79 79 ILE HD1 H 0.885 0.04 1 536 79 79 ILE N N 118.026 0.20 1 537 80 80 SER H H 8.550 0.04 1 538 80 80 SER HA H 5.092 0.04 1 539 80 80 SER HB2 H 3.771 0.04 1 540 80 80 SER HB3 H 3.832 0.04 1 541 80 80 SER N N 118.300 0.20 1 542 81 81 LYS H H 9.197 0.04 1 543 81 81 LYS HA H 4.800 0.04 1 544 81 81 LYS HB2 H 1.664 0.04 1 545 81 81 LYS HB3 H 1.867 0.04 1 546 81 81 LYS HD2 H 1.396 0.04 1 547 81 81 LYS HD3 H 1.396 0.04 1 548 81 81 LYS N N 130.542 0.20 1 549 82 82 PRO HA H 4.995 0.04 1 550 82 82 PRO HB2 H 1.925 0.04 1 551 82 82 PRO HB3 H 1.925 0.04 1 552 82 82 PRO HD2 H 3.757 0.04 1 553 82 82 PRO HD3 H 3.756 0.04 1 554 83 83 PHE H H 8.717 0.04 1 555 83 83 PHE HA H 4.037 0.04 1 556 83 83 PHE HB2 H 0.234 0.04 1 557 83 83 PHE HB3 H 1.378 0.04 1 558 83 83 PHE HD1 H 7.057 0.04 1 559 83 83 PHE HD2 H 7.057 0.04 1 560 83 83 PHE HE1 H 7.224 0.04 1 561 83 83 PHE HE2 H 7.224 0.04 1 562 83 83 PHE HZ H 7.223 0.04 1 563 83 83 PHE N N 120.486 0.20 1 564 84 84 VAL H H 7.577 0.04 1 565 84 84 VAL HA H 5.415 0.04 1 566 84 84 VAL HB H 2.119 0.04 1 567 84 84 VAL HG1 H 0.508 0.04 1 568 84 84 VAL HG2 H 0.561 0.04 1 569 84 84 VAL N N 109.347 0.20 1 570 85 85 LYS H H 9.019 0.04 1 571 85 85 LYS HA H 4.806 0.04 1 572 85 85 LYS HB2 H 2.119 0.04 1 573 85 85 LYS HB3 H 2.119 0.04 1 574 85 85 LYS HG2 H 1.575 0.04 1 575 85 85 LYS HG3 H 1.575 0.04 1 576 86 86 LYS H H 9.356 0.04 1 577 86 86 LYS HA H 3.849 0.04 1 578 86 86 LYS HG2 H 1.391 0.04 1 579 86 86 LYS HG3 H 1.391 0.04 1 580 87 87 GLU H H 9.304 0.04 1 581 87 87 GLU HA H 4.591 0.04 1 582 87 87 GLU HB2 H 1.726 0.04 1 583 87 87 GLU HB3 H 1.986 0.04 1 584 87 87 GLU N N 129.114 0.20 1 585 88 88 ARG H H 7.431 0.04 1 586 88 88 ARG HA H 4.475 0.04 1 587 88 88 ARG HG2 H 1.050 0.04 1 588 88 88 ARG HG3 H 1.050 0.04 1 589 88 88 ARG HD2 H 3.167 0.04 1 590 88 88 ARG HD3 H 3.283 0.04 1 591 88 88 ARG HE H 8.189 0.04 1 592 88 88 ARG N N 112.267 0.20 1 593 88 88 ARG NE N 87.76 0.20 1 594 89 89 ILE H H 8.310 0.04 1 595 89 89 ILE HA H 4.851 0.04 1 596 89 89 ILE HB H 2.976 0.04 1 597 89 89 ILE HG12 H 2.406 0.04 1 598 89 89 ILE HG13 H 2.406 0.04 1 599 89 89 ILE HG2 H 0.595 0.04 1 600 89 89 ILE HD1 H 0.968 0.04 1 601 89 89 ILE N N 121.691 0.20 1 602 90 90 GLU H H 9.549 0.04 1 603 90 90 GLU HA H 4.586 0.04 1 604 90 90 GLU HB2 H 1.831 0.04 1 605 90 90 GLU HB3 H 2.038 0.04 1 606 90 90 GLU HG2 H 2.267 0.04 1 607 90 90 GLU HG3 H 2.256 0.04 1 608 90 90 GLU N N 128.079 0.20 1 609 91 91 LYS H H 8.600 0.04 1 610 91 91 LYS HA H 5.084 0.04 1 611 91 91 LYS HB2 H 1.727 0.04 1 612 91 91 LYS HB3 H 1.800 0.04 1 613 91 91 LYS N N 122.698 0.20 1 614 92 92 LEU H H 8.787 0.04 1 615 92 92 LEU HA H 4.449 0.04 1 616 92 92 LEU HB2 H 1.536 0.04 1 617 92 92 LEU HB3 H 1.690 0.04 1 618 92 92 LEU HG H 1.328 0.04 1 619 92 92 LEU HD1 H 0.809 0.04 1 620 92 92 LEU HD2 H 0.809 0.04 1 621 92 92 LEU N N 126.698 0.20 1 622 93 93 GLU H H 8.015 0.04 1 623 93 93 GLU HA H 4.088 0.04 1 624 93 93 GLU HB2 H 1.906 0.04 1 625 93 93 GLU HB3 H 2.053 0.04 1 626 93 93 GLU HG2 H 2.268 0.04 1 627 93 93 GLU HG3 H 2.268 0.04 1 628 93 93 GLU N N 126.883 0.20 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DA H1' H 5.823 0.04 1 2 1 1 DA H2 H 7.659 0.04 1 3 1 1 DA H2' H 2.359 0.04 1 4 1 1 DA H2'' H 2.594 0.04 1 5 1 1 DA H3' H 4.817 0.04 1 6 1 1 DA H4' H 4.650 0.04 1 7 1 1 DA H5' H 4.203 0.04 1 8 1 1 DA H5'' H 3.702 0.04 1 9 1 1 DA H8 H 8.051 0.04 1 10 1 1 DA C1' C 83.944 0.20 1 11 1 1 DA C2 C 153.877 0.20 1 12 1 1 DA C2' C 40.501 0.20 1 13 1 1 DA C5' C 63.975 0.20 1 14 1 1 DA C8 C 141.475 0.20 1 15 2 2 DA H1' H 5.621 0.04 1 16 2 2 DA H2 H 7.303 0.04 1 17 2 2 DA H2' H 2.765 0.04 1 18 2 2 DA H2'' H 2.673 0.04 1 19 2 2 DA H3' H 5.011 0.04 1 20 2 2 DA H5' H 4.151 0.04 1 21 2 2 DA H5'' H 4.374 0.04 1 22 2 2 DA H8 H 8.161 0.04 1 23 2 2 DA C1' C 83.799 0.20 1 24 2 2 DA C2 C 153.479 0.20 1 25 2 2 DA C2' C 39.717 0.20 1 26 2 2 DA C5' C 67.580 0.20 1 27 2 2 DA C8 C 140.548 0.20 1 28 3 3 DA H1' H 5.825 0.04 1 29 3 3 DA H2 H 7.141 0.04 1 30 3 3 DA H2' H 2.680 0.04 1 31 3 3 DA H2'' H 2.857 0.04 1 32 3 3 DA H3' H 5.024 0.04 1 33 3 3 DA H5' H 4.432 0.04 1 34 3 3 DA H5'' H 4.087 0.04 1 35 3 3 DA H8 H 8.077 0.04 1 36 3 3 DA C1' C 83.847 0.20 1 37 3 3 DA C2 C 153.208 0.20 1 38 3 3 DA C2' C 40.665 0.20 1 39 3 3 DA C5' C 65.194 0.20 1 40 3 3 DA C8 C 140.356 0.20 1 41 4 4 DA H1' H 5.977 0.04 1 42 4 4 DA H2 H 7.151 0.04 1 43 4 4 DA H2' H 2.514 0.04 1 44 4 4 DA H2'' H 2.991 0.04 1 45 4 4 DA H3' H 5.081 0.04 1 46 4 4 DA H4' H 4.367 0.04 1 47 4 4 DA H5'' H 3.707 0.04 1 48 4 4 DA H8 H 8.011 0.04 1 49 4 4 DA C1' C 83.905 0.20 1 50 4 4 DA C2 C 153.208 0.20 1 51 4 4 DA C2' C 41.408 0.20 1 52 4 4 DA C3' C 78.642 0.20 1 53 4 4 DA C4' C 86.650 0.20 1 54 4 4 DA C5' C 63.975 0.20 1 55 4 4 DA C8 C 140.235 0.20 1 56 5 5 DA H1' H 5.980 0.04 1 57 5 5 DA H2 H 7.623 0.04 1 58 5 5 DA H2' H 2.515 0.04 1 59 5 5 DA H2'' H 2.986 0.04 1 60 5 5 DA H3' H 4.918 0.04 1 61 5 5 DA H4' H 4.098 0.04 1 62 5 5 DA H5' H 4.213 0.04 1 63 5 5 DA H5'' H 4.141 0.04 1 64 5 5 DA H8 H 7.973 0.04 1 65 5 5 DA C1' C 83.905 0.20 1 66 5 5 DA C2 C 154.079 0.20 1 67 5 5 DA C2' C 41.408 0.20 1 68 5 5 DA C4' C 84.943 0.20 1 69 5 5 DA C5' C 67.069 0.20 1 70 5 5 DA C8 C 140.303 0.20 1 71 6 6 DC H1' H 5.831 0.04 1 72 6 6 DC H2' H 1.665 0.04 1 73 6 6 DC H2'' H 2.012 0.04 1 74 6 6 DC H3' H 4.819 0.04 1 75 6 6 DC H5 H 5.124 0.04 1 76 6 6 DC H5'' H 4.400 0.04 1 77 6 6 DC H6 H 7.595 0.04 1 78 6 6 DC H41 H 7.983 0.04 1 79 6 6 DC H42 H 6.563 0.04 1 80 6 6 DC C1' C 83.847 0.20 1 81 6 6 DC C2' C 39.609 0.20 1 82 6 6 DC C5 C 97.301 0.20 1 83 6 6 DC C5' C 65.828 0.20 1 84 6 6 DC C6 C 142.856 0.20 1 85 6 6 DC N4 N 99.018 0.20 1 86 7 7 DA H1' H 6.154 0.04 1 87 7 7 DA H2 H 7.531 0.04 1 88 7 7 DA H2' H 2.837 0.04 1 89 7 7 DA H2'' H 2.662 0.04 1 90 7 7 DA H3' H 4.802 0.04 1 91 7 7 DA H4' H 4.345 0.04 1 92 7 7 DA H8 H 8.108 0.04 1 93 7 7 DA C1' C 84.590 0.20 1 94 7 7 DA C2 C 153.877 0.20 1 95 7 7 DA C2' C 41.010 0.20 1 96 7 7 DA C4' C 86.506 0.20 1 97 7 7 DA C8 C 140.429 0.20 1 98 8 8 DC H1' H 5.574 0.04 1 99 8 8 DC H2' H 2.011 0.04 1 100 8 8 DC H2'' H 2.377 0.04 1 101 8 8 DC H5 H 5.213 0.04 1 102 8 8 DC H5'' H 4.151 0.04 1 103 8 8 DC H6 H 7.229 0.04 1 104 8 8 DC H41 H 8.194 0.04 1 105 8 8 DC H42 H 6.503 0.04 1 106 8 8 DC C1' C 85.386 0.20 1 107 8 8 DC C2' C 39.656 0.20 1 108 8 8 DC C5 C 97.368 0.20 1 109 8 8 DC C5' C 65.595 0.20 1 110 8 8 DC C6 C 141.047 0.20 1 111 8 8 DC N4 N 99.544 0.20 1 112 9 9 DA H1' H 6.154 0.04 1 113 9 9 DA H2 H 7.572 0.04 1 114 9 9 DA H2' H 2.661 0.04 1 115 9 9 DA H2'' H 2.841 0.04 1 116 9 9 DA H8 H 8.110 0.04 1 117 9 9 DA C1' C 84.590 0.20 1 118 9 9 DA C2 C 154.091 0.20 1 119 9 9 DA C2' C 40.665 0.20 1 120 9 9 DA C8 C 140.429 0.20 1 121 10 10 DC H1' H 5.574 0.04 1 122 10 10 DC H2' H 2.009 0.04 1 123 10 10 DC H2'' H 2.363 0.04 1 124 10 10 DC H5 H 5.214 0.04 1 125 10 10 DC H5'' H 4.150 0.04 1 126 10 10 DC H6 H 7.237 0.04 1 127 10 10 DC H41 H 8.196 0.04 1 128 10 10 DC H42 H 6.511 0.04 1 129 10 10 DC C1' C 83.944 0.20 1 130 10 10 DC C2' C 39.656 0.20 1 131 10 10 DC C5 C 97.368 0.20 1 132 10 10 DC C5' C 65.595 0.20 1 133 10 10 DC C6 C 141.047 0.20 1 134 10 10 DC N4 N 99.651 0.20 1 135 11 11 DA H1' H 6.153 0.04 1 136 11 11 DA H2 H 7.524 0.04 1 137 11 11 DA H2' H 2.825 0.04 1 138 11 11 DA H2'' H 2.667 0.04 1 139 11 11 DA H3' H 4.928 0.04 1 140 11 11 DA H4' H 4.664 0.04 1 141 11 11 DA H5' H 4.149 0.04 1 142 11 11 DA H5'' H 4.365 0.04 1 143 11 11 DA H8 H 8.110 0.04 1 144 11 11 DA C1' C 84.590 0.20 1 145 11 11 DA C2 C 153.817 0.20 1 146 11 11 DA C2' C 41.010 0.20 1 147 11 11 DA C8 C 140.429 0.20 1 148 12 12 DC H1' H 5.741 0.04 1 149 12 12 DC H2' H 2.427 0.04 1 150 12 12 DC H2'' H 2.103 0.04 1 151 12 12 DC H3' H 4.661 0.04 1 152 12 12 DC H4' H 4.279 0.04 1 153 12 12 DC H5 H 5.214 0.04 1 154 12 12 DC H5' H 4.151 0.04 1 155 12 12 DC H5'' H 4.151 0.04 1 156 12 12 DC H6 H 7.247 0.04 1 157 12 12 DC H41 H 8.115 0.04 1 158 12 12 DC H42 H 6.564 0.04 1 159 12 12 DC C1' C 85.862 0.20 1 160 12 12 DC C2' C 40.134 0.20 1 161 12 12 DC C5 C 97.368 0.20 1 162 12 12 DC C5' C 65.595 0.20 1 163 12 12 DC C6 C 141.047 0.20 1 164 12 12 DC N4 N 99.234 0.20 1 165 13 13 DC H1' H 5.888 0.04 1 166 13 13 DC H2' H 2.414 0.04 1 167 13 13 DC H2'' H 2.064 0.04 1 168 13 13 DC H3' H 4.977 0.04 1 169 13 13 DC H4' H 4.065 0.04 1 170 13 13 DC H5 H 5.475 0.04 1 171 13 13 DC H5' H 3.704 0.04 1 172 13 13 DC H5'' H 4.057 0.04 1 173 13 13 DC H6 H 7.512 0.04 1 174 13 13 DC H41 H 8.476 0.04 1 175 13 13 DC H42 H 6.741 0.04 1 176 13 13 DC C1' C 85.944 0.20 1 177 13 13 DC C2' C 40.134 0.20 1 178 13 13 DC C4' C 84.678 0.20 1 179 13 13 DC C5 C 97.723 0.20 1 180 13 13 DC C5' C 63.975 0.20 1 181 13 13 DC C6 C 142.651 0.20 1 182 13 13 DC N4 N 99.586 0.20 1 183 14 14 DC H1' H 6.055 0.04 1 184 14 14 DC H2' H 2.014 0.04 1 185 14 14 DC H2'' H 2.340 0.04 1 186 14 14 DC H3' H 4.936 0.04 1 187 14 14 DC H4' H 4.118 0.04 1 188 14 14 DC H5 H 5.612 0.04 1 189 14 14 DC H6 H 7.509 0.04 1 190 14 14 DC H41 H 7.108 0.04 1 191 14 14 DC H42 H 8.245 0.04 1 192 14 14 DC C1' C 86.084 0.20 1 193 14 14 DC C2' C 39.656 0.20 1 194 14 14 DC C4' C 84.943 0.20 1 195 14 14 DC C5 C 98.306 0.20 1 196 14 14 DC C6 C 142.651 0.20 1 197 14 14 DC N4 N 100.405 0.20 1 198 15 15 DA H1' H 6.369 0.04 1 199 15 15 DA H2 H 8.007 0.04 1 200 15 15 DA H2' H 2.723 0.04 1 201 15 15 DA H2'' H 2.511 0.04 1 202 15 15 DA H3' H 4.722 0.04 1 203 15 15 DA H4' H 4.366 0.04 1 204 15 15 DA H5' H 4.225 0.04 1 205 15 15 DA H5'' H 4.225 0.04 1 206 15 15 DA H8 H 8.301 0.04 1 207 15 15 DA C1' C 85.389 0.20 1 208 15 15 DA C2 C 154.538 0.20 1 209 15 15 DA C2' C 41.365 0.20 1 210 15 15 DA C4' C 86.650 0.20 1 211 15 15 DA C5' C 67.552 0.20 1 212 15 15 DA C8 C 141.835 0.20 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name DNA2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 DT H1' H 5.992 0.04 1 2 1 1 DT H2' H 1.924 0.04 1 3 1 1 DT H2'' H 2.309 0.04 1 4 1 1 DT H3' H 5.090 0.04 1 5 1 1 DT H4' H 4.511 0.04 1 6 1 1 DT H5' H 4.089 0.04 1 7 1 1 DT H5'' H 3.698 0.04 1 8 1 1 DT H6 H 7.322 0.04 1 9 1 1 DT H71 H 1.580 0.04 1 10 1 1 DT H72 H 1.580 0.04 1 11 1 1 DT H73 H 1.580 0.04 1 12 2 2 DG H1 H 12.645 0.04 1 13 2 2 DG H1' H 5.447 0.04 1 14 2 2 DG H2' H 2.779 0.04 1 15 2 2 DG H2'' H 2.779 0.04 1 16 2 2 DG H5' H 4.047 0.04 1 17 2 2 DG H5'' H 4.047 0.04 1 18 2 2 DG H8 H 7.452 0.04 1 19 3 3 DG H1 H 12.941 0.04 1 20 3 3 DG H1' H 5.781 0.04 1 21 3 3 DG H2' H 3.105 0.04 1 22 3 3 DG H2'' H 2.814 0.04 1 23 3 3 DG H8 H 7.618 0.04 1 24 4 4 DG H1 H 12.869 0.04 1 25 4 4 DG H1' H 5.964 0.04 1 26 4 4 DG H2' H 2.511 0.04 1 27 4 4 DG H2'' H 2.741 0.04 1 28 4 4 DG H3' H 4.883 0.04 1 29 4 4 DG H5' H 4.216 0.04 1 30 4 4 DG H5'' H 4.362 0.04 1 31 4 4 DG H8 H 7.809 0.04 1 32 5 5 DT H1' H 5.837 0.04 1 33 5 5 DT H2' H 2.080 0.04 1 34 5 5 DT H2'' H 2.443 0.04 1 35 5 5 DT H3 H 13.448 0.04 1 36 5 5 DT H6 H 7.145 0.04 1 37 5 5 DT H71 H 1.257 0.04 1 38 5 5 DT H72 H 1.257 0.04 1 39 5 5 DT H73 H 1.257 0.04 1 40 6 6 DG H1 H 12.319 0.04 1 41 6 6 DG H1' H 5.964 0.04 1 42 6 6 DG H2' H 2.737 0.04 1 43 6 6 DG H2'' H 2.507 0.04 1 44 6 6 DG H8 H 7.732 0.04 1 45 7 7 DT H1' H 5.947 0.04 1 46 7 7 DT H2' H 2.244 0.04 1 47 7 7 DT H2'' H 2.555 0.04 1 48 7 7 DT H3 H 13.414 0.04 1 49 7 7 DT H3' H 4.930 0.04 1 50 7 7 DT H5' H 4.204 0.04 1 51 7 7 DT H5'' H 4.204 0.04 1 52 7 7 DT H6 H 7.305 0.04 1 53 7 7 DT H71 H 1.229 0.04 1 54 7 7 DT H72 H 1.229 0.04 1 55 7 7 DT H73 H 1.229 0.04 1 56 8 8 DG H1 H 12.318 0.04 1 57 8 8 DG H1' H 5.964 0.04 1 58 8 8 DG H2' H 2.740 0.04 1 59 8 8 DG H2'' H 2.509 0.04 1 60 8 8 DG H3' H 4.896 0.04 1 61 8 8 DG H5' H 4.205 0.04 1 62 8 8 DG H5'' H 4.362 0.04 1 63 8 8 DG H8 H 7.738 0.04 1 64 9 9 DT H1' H 5.839 0.04 1 65 9 9 DT H2' H 2.062 0.04 1 66 9 9 DT H2'' H 2.445 0.04 1 67 9 9 DT H3 H 13.511 0.04 1 68 9 9 DT H6 H 7.145 0.04 1 69 9 9 DT H71 H 1.266 0.04 1 70 9 9 DT H72 H 1.266 0.04 1 71 9 9 DT H73 H 1.266 0.04 1 72 10 10 DG H1 H 12.260 0.04 1 73 10 10 DG H1' H 5.949 0.04 1 74 10 10 DG H2' H 2.511 0.04 1 75 10 10 DG H2'' H 2.751 0.04 1 76 10 10 DG H3' H 4.901 0.04 1 77 10 10 DG H5' H 4.363 0.04 1 78 10 10 DG H5'' H 4.204 0.04 1 79 10 10 DG H8 H 7.814 0.04 1 80 11 11 DT H1' H 6.147 0.04 1 81 11 11 DT H2' H 2.258 0.04 1 82 11 11 DT H2'' H 2.659 0.04 1 83 11 11 DT H3 H 14.253 0.04 1 84 11 11 DT H6 H 7.286 0.04 1 85 11 11 DT H71 H 1.146 0.04 1 86 11 11 DT H72 H 1.146 0.04 1 87 11 11 DT H73 H 1.146 0.04 1 88 12 12 DT H1' H 6.277 0.04 1 89 12 12 DT H2' H 2.712 0.04 1 90 12 12 DT H2'' H 2.290 0.04 1 91 12 12 DT H3 H 14.035 0.04 1 92 12 12 DT H3' H 4.982 0.04 1 93 12 12 DT H5'' H 4.092 0.04 1 94 12 12 DT H6 H 7.509 0.04 1 95 12 12 DT H71 H 1.575 0.04 1 96 12 12 DT H72 H 1.575 0.04 1 97 12 12 DT H73 H 1.575 0.04 1 98 13 13 DT H1' H 6.277 0.04 1 99 13 13 DT H2' H 2.705 0.04 1 100 13 13 DT H3 H 13.942 0.04 1 101 13 13 DT H3' H 4.984 0.04 1 102 13 13 DT H5'' H 4.387 0.04 1 103 13 13 DT H6 H 7.521 0.04 1 104 13 13 DT H71 H 1.701 0.04 1 105 13 13 DT H72 H 1.701 0.04 1 106 13 13 DT H73 H 1.701 0.04 1 107 14 14 DT H1' H 6.274 0.04 1 108 14 14 DT H2' H 2.718 0.04 1 109 14 14 DT H2'' H 2.259 0.04 1 110 14 14 DT H3 H 14.037 0.04 1 111 14 14 DT H3' H 4.982 0.04 1 112 14 14 DT H5'' H 4.221 0.04 1 113 14 14 DT H6 H 7.524 0.04 1 114 14 14 DT H71 H 1.699 0.04 1 115 14 14 DT H72 H 1.699 0.04 1 116 14 14 DT H73 H 1.699 0.04 1 117 15 15 DT H1' H 6.332 0.04 1 118 15 15 DT H2' H 2.319 0.04 1 119 15 15 DT H2'' H 2.316 0.04 1 120 15 15 DT H3 H 14.076 0.04 1 121 15 15 DT H3' H 4.660 0.04 1 122 15 15 DT H4' H 4.283 0.04 1 123 15 15 DT H5' H 4.089 0.04 1 124 15 15 DT H5'' H 4.089 0.04 1 125 15 15 DT H6 H 7.516 0.04 1 126 15 15 DT H71 H 1.744 0.04 1 127 15 15 DT H72 H 1.744 0.04 1 128 15 15 DT H73 H 1.744 0.04 1 stop_ save_