data_27127 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, 15N Chemical Shift Assignments for vaccinia topoisomerase 1B N terminal domain (1-80) ; _BMRB_accession_number 27127 _BMRB_flat_file_name bmr27127.str _Entry_type original _Submission_date 2017-06-06 _Accession_date 2017-06-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Backbone and side-chain assignments.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reed Benjamin R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 315 "15N chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-03 update BMRB 'update entry citation' 2017-06-19 original author 'original release' stop_ _Original_release_date 2017-06-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Characterization of DNA Binding by the Isolated N-Terminal Domain of Vaccinia Virus DNA Topoisomerase IB ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28570045 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reed Benjamin R. . 2 Yakovleva Lyudmila . . 3 Shuman Stewart . . 4 Ghose Ranajeet . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 56 _Journal_issue 26 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3307 _Page_last 3317 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'TopN monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'TopN monomer' $TopN stop_ _System_molecular_weight 9596.8 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_TopN _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common TopN _Molecular_mass 9596.8 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 82 _Mol_residue_sequence ; GSMRALFYKDGKLFTDNNFL NPVSDDNPAYEVLQHVKIPT HLTDVVVYEQTWEEALTRLI FVGSDSKGRRQYFYGKMHVQ NR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 ARG 5 3 ALA 6 4 LEU 7 5 PHE 8 6 TYR 9 7 LYS 10 8 ASP 11 9 GLY 12 10 LYS 13 11 LEU 14 12 PHE 15 13 THR 16 14 ASP 17 15 ASN 18 16 ASN 19 17 PHE 20 18 LEU 21 19 ASN 22 20 PRO 23 21 VAL 24 22 SER 25 23 ASP 26 24 ASP 27 25 ASN 28 26 PRO 29 27 ALA 30 28 TYR 31 29 GLU 32 30 VAL 33 31 LEU 34 32 GLN 35 33 HIS 36 34 VAL 37 35 LYS 38 36 ILE 39 37 PRO 40 38 THR 41 39 HIS 42 40 LEU 43 41 THR 44 42 ASP 45 43 VAL 46 44 VAL 47 45 VAL 48 46 TYR 49 47 GLU 50 48 GLN 51 49 THR 52 50 TRP 53 51 GLU 54 52 GLU 55 53 ALA 56 54 LEU 57 55 THR 58 56 ARG 59 57 LEU 60 58 ILE 61 59 PHE 62 60 VAL 63 61 GLY 64 62 SER 65 63 ASP 66 64 SER 67 65 LYS 68 66 GLY 69 67 ARG 70 68 ARG 71 69 GLN 72 70 TYR 73 71 PHE 74 72 TYR 75 73 GLY 76 74 LYS 77 75 MET 78 76 HIS 79 77 VAL 80 78 GLN 81 79 ASN 82 80 ARG 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 $TopN 'Vaccinia virus' 10254 Poxviridae Chordopoxvirinae Orthopoxvirus vaccinia 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 $TopN 'recombinant technology' . Escherichia coli . pet15B 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 D2O 10 % [U-2H] H2O 90 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' $TopN 300 uM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 9.2.0-b loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . delaglio@nmrscience.com stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_CCcoCNH_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CCcoCNH TOCSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'Conditions used for backbone assignments of TopN.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.35 . M pH 6.8 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.773 internal indirect . . . 0.251449530 water H 1 protons ppm 4.773 internal direct . . . 1.0 water N 15 protons ppm 4.773 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCACB' '3D CBCA(CO)NH' '3D CCcoCNH TOCSY' 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 'TopN monomer' _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 3 MET H H 8.4473 0.0000 1 2 1 3 MET C C 174.7933 0.0000 1 3 1 3 MET CA C 55.3230 0.0000 1 4 1 3 MET CB C 32.6100 0.0000 1 5 1 3 MET N N 121.7478 0.0000 1 6 2 4 ARG H H 8.6916 0.0000 1 7 2 4 ARG C C 175.2648 0.0000 1 8 2 4 ARG CA C 56.9530 0.0000 1 9 2 4 ARG CB C 31.3210 0.0000 1 10 2 4 ARG CG C 26.5600 0.0000 1 11 2 4 ARG CD C 44.0410 0.0000 1 12 2 4 ARG N N 122.8633 0.0000 1 13 3 5 ALA H H 8.4319 0.0000 1 14 3 5 ALA C C 174.6239 0.0000 1 15 3 5 ALA CA C 52.0320 0.0000 1 16 3 5 ALA CB C 18.9780 0.0000 1 17 3 5 ALA N N 127.9567 0.0000 1 18 4 6 LEU H H 7.6862 0.0000 1 19 4 6 LEU C C 174.8460 0.0000 1 20 4 6 LEU CA C 52.5860 0.0000 1 21 4 6 LEU CB C 44.0030 0.0000 1 22 4 6 LEU CG C 26.0140 0.0000 1 23 4 6 LEU CD1 C 26.8200 0.0000 2 24 4 6 LEU CD2 C 21.9690 0.0000 2 25 4 6 LEU N N 122.1771 0.0000 1 26 5 7 PHE H H 8.9420 0.0000 1 27 5 7 PHE C C 175.0602 0.0000 1 28 5 7 PHE CA C 58.3780 0.0000 1 29 5 7 PHE CB C 40.0500 0.0000 1 30 5 7 PHE N N 119.8664 0.0000 1 31 6 8 TYR H H 8.1343 0.0000 1 32 6 8 TYR C C 175.3685 0.0000 1 33 6 8 TYR CA C 56.7460 0.0000 1 34 6 8 TYR CB C 41.4550 0.0000 1 35 6 8 TYR N N 124.4568 0.0000 1 36 7 9 LYS H H 8.5762 0.0000 1 37 7 9 LYS C C 174.4485 0.0000 1 38 7 9 LYS CA C 56.6150 0.0000 1 39 7 9 LYS CB C 34.4280 0.0000 1 40 7 9 LYS CG C 23.8900 0.0000 1 41 7 9 LYS CD C 28.2200 0.0000 1 42 7 9 LYS CE C 41.7630 0.0000 1 43 7 9 LYS N N 127.1831 0.0000 1 44 8 10 ASP H H 9.2443 0.0000 1 45 8 10 ASP C C 175.6918 0.0000 1 46 8 10 ASP CA C 55.3500 0.0000 1 47 8 10 ASP CB C 39.6850 0.0000 1 48 8 10 ASP N N 127.2628 0.0000 1 49 9 11 GLY H H 5.9460 0.0000 1 50 9 11 GLY C C 174.8330 0.0000 1 51 9 11 GLY CA C 45.0950 0.0000 1 52 9 11 GLY N N 99.9186 0.0000 1 53 10 12 LYS H H 7.4449 0.0000 1 54 10 12 LYS C C 172.4947 0.0000 1 55 10 12 LYS CA C 53.7120 0.0000 1 56 10 12 LYS CB C 35.0860 0.0000 1 57 10 12 LYS CG C 24.4830 0.0000 1 58 10 12 LYS CD C 28.1670 0.0000 1 59 10 12 LYS CE C 42.1790 0.0000 1 60 10 12 LYS N N 119.8509 0.0000 1 61 11 13 LEU H H 7.4557 0.0000 1 62 11 13 LEU C C 173.7532 0.0000 1 63 11 13 LEU CA C 52.9300 0.0000 1 64 11 13 LEU CB C 45.9020 0.0000 1 65 11 13 LEU CD1 C 25.5620 0.0000 2 66 11 13 LEU CD2 C 23.4490 0.0000 2 67 11 13 LEU N N 117.4606 0.0000 1 68 12 14 PHE H H 9.3315 0.0000 1 69 12 14 PHE C C 176.2921 0.0000 1 70 12 14 PHE CA C 56.6600 0.0000 1 71 12 14 PHE CB C 43.3930 0.0000 1 72 12 14 PHE N N 119.6794 0.0000 1 73 13 15 THR H H 9.2654 0.0000 1 74 13 15 THR C C 176.1615 0.0000 1 75 13 15 THR CA C 63.1830 0.0000 1 76 13 15 THR CB C 69.5210 0.0000 1 77 13 15 THR CG2 C 23.0380 0.0000 1 78 13 15 THR N N 109.7074 0.0000 1 79 14 16 ASP H H 9.1320 0.0000 1 80 14 16 ASP C C 174.5246 0.0000 1 81 14 16 ASP CA C 51.6760 0.0000 1 82 14 16 ASP CB C 44.9070 0.0000 1 83 14 16 ASP N N 120.2542 0.0000 1 84 15 17 ASN H H 7.8383 0.0000 1 85 15 17 ASN C C 174.8640 0.0000 1 86 15 17 ASN CA C 52.8530 0.0000 1 87 15 17 ASN CB C 36.7130 0.0000 1 88 15 17 ASN N N 116.7503 0.0000 1 89 16 18 ASN H H 6.7517 0.0000 1 90 16 18 ASN C C 173.8074 0.0000 1 91 16 18 ASN CA C 52.2450 0.0000 1 92 16 18 ASN CB C 38.8360 0.0000 1 93 16 18 ASN N N 113.0119 0.0000 1 94 17 19 PHE H H 6.9615 0.0000 1 95 17 19 PHE C C 173.6130 0.0000 1 96 17 19 PHE CA C 57.7870 0.0000 1 97 17 19 PHE CB C 34.7560 0.0000 1 98 17 19 PHE N N 115.3827 0.0000 1 99 18 20 LEU H H 9.6357 0.0000 1 100 18 20 LEU C C 173.9154 0.0000 1 101 18 20 LEU CA C 55.8900 0.0000 1 102 18 20 LEU CB C 43.1070 0.0000 1 103 18 20 LEU CG C 25.8590 0.0000 1 104 18 20 LEU CD1 C 24.7340 0.0000 2 105 18 20 LEU CD2 C 22.2050 0.0000 2 106 18 20 LEU N N 119.7821 0.0000 1 107 19 21 ASN H H 10.1004 0.0000 1 108 19 21 ASN C C 178.9701 0.0000 1 109 19 21 ASN CA C 50.4465 0.0000 1 110 19 21 ASN CB C 39.6164 0.0000 1 111 19 21 ASN N N 121.7338 0.0000 1 112 20 22 PRO CA C 62.9550 0.0000 1 113 20 22 PRO CB C 32.6580 0.0000 1 114 20 22 PRO CG C 26.8290 0.0000 1 115 20 22 PRO CD C 51.4640 0.0000 1 116 21 23 VAL H H 7.6920 0.0000 1 117 21 23 VAL C C 178.5733 0.0000 1 118 21 23 VAL CA C 60.6530 0.0000 1 119 21 23 VAL CB C 32.5440 0.0000 1 120 21 23 VAL CG1 C 22.4060 0.0000 2 121 21 23 VAL CG2 C 20.6090 0.0000 2 122 21 23 VAL N N 115.3229 0.0000 1 123 22 24 SER H H 8.6279 0.0000 1 124 22 24 SER C C 176.7661 0.0000 1 125 22 24 SER CA C 58.9270 0.0000 1 126 22 24 SER CB C 62.8730 0.0000 1 127 22 24 SER N N 118.5248 0.0000 1 128 23 25 ASP H H 8.7409 0.0000 1 129 23 25 ASP C C 175.7043 0.0000 1 130 23 25 ASP CA C 56.9400 0.0000 1 131 23 25 ASP CB C 40.3040 0.0000 1 132 23 25 ASP N N 122.6959 0.0000 1 133 24 26 ASP H H 8.0406 0.0000 1 134 24 26 ASP C C 175.6519 0.0000 1 135 24 26 ASP CA C 52.7280 0.0000 1 136 24 26 ASP CB C 39.7600 0.0000 1 137 24 26 ASP N N 114.9278 0.0000 1 138 25 27 ASN H H 7.9205 0.0000 1 139 25 27 ASN C C 175.8864 0.0000 1 140 25 27 ASN CA C 53.8190 0.0000 1 141 25 27 ASN CB C 41.4231 0.0000 1 142 25 27 ASN N N 122.4164 0.0000 1 143 26 28 PRO CA C 65.2370 0.0000 1 144 26 28 PRO CB C 31.9660 0.0000 1 145 26 28 PRO CG C 26.7870 0.0000 1 146 26 28 PRO CD C 51.1890 0.0000 1 147 27 29 ALA H H 9.1615 0.0000 1 148 27 29 ALA C C 177.5597 0.0000 1 149 27 29 ALA CA C 54.3790 0.0000 1 150 27 29 ALA CB C 19.2290 0.0000 1 151 27 29 ALA N N 118.5007 0.0000 1 152 28 30 TYR H H 8.0365 0.0000 1 153 28 30 TYR C C 180.3551 0.0000 1 154 28 30 TYR CA C 63.1063 0.0000 1 155 28 30 TYR CB C 36.6270 0.0000 1 156 28 30 TYR N N 115.5773 0.0000 1 157 29 31 GLU H H 8.0643 0.0000 1 158 29 31 GLU C C 179.3869 0.0000 1 159 29 31 GLU CA C 59.1550 0.0000 1 160 29 31 GLU CB C 29.8470 0.0000 1 161 29 31 GLU CG C 36.6570 0.0000 1 162 29 31 GLU N N 121.8854 0.0000 1 163 30 32 VAL H H 7.2675 0.0000 1 164 30 32 VAL C C 180.2476 0.0000 1 165 30 32 VAL CA C 67.1720 0.0000 1 166 30 32 VAL CB C 31.2680 0.0000 1 167 30 32 VAL CG1 C 22.6770 0.0000 2 168 30 32 VAL CG2 C 21.1500 0.0000 2 169 30 32 VAL N N 120.4764 0.0000 1 170 31 33 LEU H H 7.5484 0.0000 1 171 31 33 LEU C C 178.8944 0.0000 1 172 31 33 LEU CA C 56.5600 0.0000 1 173 31 33 LEU CB C 40.9510 0.0000 1 174 31 33 LEU CG C 27.8160 0.0000 1 175 31 33 LEU CD1 C 25.4970 0.0000 2 176 31 33 LEU CD2 C 21.8860 0.0000 2 177 31 33 LEU N N 116.1706 0.0000 1 178 32 34 GLN H H 7.2845 0.0000 1 179 32 34 GLN C C 177.5661 0.0000 1 180 32 34 GLN CA C 57.1170 0.0000 1 181 32 34 GLN CB C 28.2930 0.0000 1 182 32 34 GLN CG C 33.6680 0.0000 1 183 32 34 GLN N N 115.4477 0.0000 1 184 33 35 HIS H H 7.6306 0.0000 1 185 33 35 HIS C C 176.9521 0.0000 1 186 33 35 HIS CA C 56.1950 0.0000 1 187 33 35 HIS CB C 29.0930 0.0000 1 188 33 35 HIS N N 114.7024 0.0000 1 189 34 36 VAL H H 7.4441 0.0000 1 190 34 36 VAL C C 174.0632 0.0000 1 191 34 36 VAL CA C 60.0680 0.0000 1 192 34 36 VAL CB C 34.8870 0.0000 1 193 34 36 VAL CG1 C 21.4340 0.0000 2 194 34 36 VAL CG2 C 20.1410 0.0000 2 195 34 36 VAL N N 116.6831 0.0000 1 196 35 37 LYS H H 7.9976 0.0000 1 197 35 37 LYS C C 172.8572 0.0000 1 198 35 37 LYS CA C 53.8630 0.0000 1 199 35 37 LYS CB C 32.9450 0.0000 1 200 35 37 LYS CG C 24.3000 0.0000 1 201 35 37 LYS CD C 28.5380 0.0000 1 202 35 37 LYS CE C 42.1950 0.0000 1 203 35 37 LYS N N 122.3144 0.0000 1 204 36 38 ILE H H 8.3349 0.0000 1 205 36 38 ILE C C 175.6827 0.0000 1 206 36 38 ILE CA C 56.9532 0.0000 1 207 36 38 ILE CB C 36.2164 0.0000 1 208 36 38 ILE N N 126.7442 0.0000 1 209 37 39 PRO CA C 63.2400 0.0000 1 210 37 39 PRO CB C 32.7590 0.0000 1 211 37 39 PRO CG C 27.1040 0.0000 1 212 37 39 PRO CD C 51.1620 0.0000 1 213 38 40 THR H H 8.5086 0.0000 1 214 38 40 THR C C 178.3108 0.0000 1 215 38 40 THR CA C 63.9266 0.0000 1 216 38 40 THR CB C 68.7709 0.0000 1 217 38 40 THR CG2 C 21.8870 0.0000 1 218 38 40 THR N N 114.0549 0.0000 1 219 39 41 HIS H H 7.7607 0.0000 1 220 39 41 HIS C C 175.0218 0.0000 1 221 39 41 HIS CA C 56.4770 0.0000 1 222 39 41 HIS CB C 29.9440 0.0000 1 223 39 41 HIS N N 115.6938 0.0000 1 224 40 42 LEU H H 6.5666 0.0000 1 225 40 42 LEU C C 175.0284 0.0000 1 226 40 42 LEU CA C 53.5750 0.0000 1 227 40 42 LEU CB C 43.8800 0.0000 1 228 40 42 LEU CG C 27.6750 0.0000 1 229 40 42 LEU CD1 C 26.3860 0.0000 2 230 40 42 LEU CD2 C 21.9200 0.0000 2 231 40 42 LEU N N 119.3473 0.0000 1 232 41 43 THR H H 9.0916 0.0000 1 233 41 43 THR C C 176.8310 0.0000 1 234 41 43 THR CA C 59.7060 0.0000 1 235 41 43 THR CB C 71.3091 0.0000 1 236 41 43 THR CG2 C 20.7610 0.0000 1 237 41 43 THR N N 112.8319 0.0000 1 238 42 44 ASP H H 9.0465 0.0000 1 239 42 44 ASP C C 173.6216 0.0000 1 240 42 44 ASP CA C 55.4920 0.0000 1 241 42 44 ASP CB C 39.5500 0.0000 1 242 42 44 ASP N N 120.3481 0.0000 1 243 43 45 VAL H H 8.5433 0.0000 1 244 43 45 VAL C C 175.7668 0.0000 1 245 43 45 VAL CA C 63.1450 0.0000 1 246 43 45 VAL CB C 32.1210 0.0000 1 247 43 45 VAL CG1 C 22.5600 0.0000 2 248 43 45 VAL CG2 C 20.8370 0.0000 2 249 43 45 VAL N N 119.2125 0.0000 1 250 44 46 VAL H H 8.9769 0.0000 1 251 44 46 VAL C C 176.8709 0.0000 1 252 44 46 VAL CA C 59.7080 0.0000 1 253 44 46 VAL CB C 34.7110 0.0000 1 254 44 46 VAL CG1 C 20.5030 0.0000 2 255 44 46 VAL CG2 C 20.5030 0.0000 2 256 44 46 VAL N N 128.3394 0.0000 1 257 45 47 VAL H H 8.6450 0.0000 1 258 45 47 VAL C C 174.5002 0.0000 1 259 45 47 VAL CA C 60.0060 0.0000 1 260 45 47 VAL CB C 34.9170 0.0000 1 261 45 47 VAL CG1 C 20.8430 0.0000 2 262 45 47 VAL CG2 C 20.8430 0.0000 2 263 45 47 VAL N N 124.6342 0.0000 1 264 46 48 TYR H H 7.1335 0.0000 1 265 46 48 TYR C C 175.0938 0.0000 1 266 46 48 TYR CA C 60.2920 0.0000 1 267 46 48 TYR CB C 39.0190 0.0000 1 268 46 48 TYR N N 123.6497 0.0000 1 269 47 49 GLU H H 8.9480 0.0000 1 270 47 49 GLU C C 176.1774 0.0000 1 271 47 49 GLU CA C 57.7760 0.0000 1 272 47 49 GLU CB C 30.7480 0.0000 1 273 47 49 GLU CG C 36.7910 0.0000 1 274 47 49 GLU N N 122.4214 0.0000 1 275 48 50 GLN H H 7.4579 0.0000 1 276 48 50 GLN C C 172.5071 0.0000 1 277 48 50 GLN CA C 53.7900 0.0000 1 278 48 50 GLN CB C 28.2530 0.0000 1 279 48 50 GLN CG C 30.2200 0.0000 1 280 48 50 GLN N N 125.1191 0.0000 1 281 49 51 THR H H 8.2976 0.0000 1 282 49 51 THR C C 172.0153 0.0000 1 283 49 51 THR CA C 60.4070 0.0000 1 284 49 51 THR CB C 70.8880 0.0000 1 285 49 51 THR CG2 C 21.8140 0.0000 1 286 49 51 THR N N 105.8678 0.0000 1 287 50 52 TRP H H 8.9035 0.0000 1 288 50 52 TRP C C 176.0406 0.0000 1 289 50 52 TRP CA C 59.0100 0.0000 1 290 50 52 TRP CB C 29.6400 0.0000 1 291 50 52 TRP N N 121.0200 0.0000 1 292 51 53 GLU H H 8.4146 0.0000 1 293 51 53 GLU C C 175.7494 0.0000 1 294 51 53 GLU CA C 59.5820 0.0000 1 295 51 53 GLU CB C 29.1330 0.0000 1 296 51 53 GLU CG C 36.4370 0.0000 1 297 51 53 GLU N N 115.4455 0.0000 1 298 52 54 GLU H H 7.3250 0.0000 1 299 52 54 GLU C C 179.6831 0.0000 1 300 52 54 GLU CA C 58.5350 0.0000 1 301 52 54 GLU CB C 30.3840 0.0000 1 302 52 54 GLU CG C 37.4950 0.0000 1 303 52 54 GLU N N 117.2460 0.0000 1 304 53 55 ALA H H 8.2423 0.0000 1 305 53 55 ALA C C 177.8472 0.0000 1 306 53 55 ALA CA C 54.3890 0.0000 1 307 53 55 ALA CB C 18.9220 0.0000 1 308 53 55 ALA N N 122.9360 0.0000 1 309 54 56 LEU H H 7.0186 0.0000 1 310 54 56 LEU C C 178.0000 0.0000 1 311 54 56 LEU CA C 57.8608 0.0000 1 312 54 56 LEU CB C 43.1460 0.0000 1 313 54 56 LEU CG C 26.2130 0.0000 1 314 54 56 LEU CD1 C 24.6550 0.0000 2 315 54 56 LEU CD2 C 23.5290 0.0000 2 316 54 56 LEU N N 112.9398 0.0000 1 317 55 57 THR H H 7.0395 0.0000 1 318 55 57 THR C C 177.2825 0.0000 1 319 55 57 THR CA C 60.0986 0.0000 1 320 55 57 THR CB C 69.5281 0.0000 1 321 55 57 THR CG2 C 21.7030 0.0000 1 322 55 57 THR N N 102.0123 0.0000 1 323 56 58 ARG H H 7.7072 0.0000 1 324 56 58 ARG C C 175.0181 0.0000 1 325 56 58 ARG CA C 56.0839 0.0000 1 326 56 58 ARG CB C 35.3955 0.0000 1 327 56 58 ARG CG C 27.1810 0.0000 1 328 56 58 ARG CD C 44.0060 0.0000 1 329 56 58 ARG N N 121.8202 0.0000 1 330 57 59 LEU H H 7.8855 0.0000 1 331 57 59 LEU C C 173.8958 0.0000 1 332 57 59 LEU CA C 55.9971 0.0000 1 333 57 59 LEU CB C 42.0501 0.0000 1 334 57 59 LEU CG C 26.5200 0.0000 1 335 57 59 LEU CD1 C 26.5200 0.0000 2 336 57 59 LEU CD2 C 22.1430 0.0000 2 337 57 59 LEU N N 121.0546 0.0000 1 338 58 60 ILE H H 9.2420 0.0000 1 339 58 60 ILE C C 175.4378 0.0000 1 340 58 60 ILE CA C 63.9266 0.0000 1 341 58 60 ILE CB C 39.2791 0.0000 1 342 58 60 ILE CG1 C 28.4610 0.0000 1 343 58 60 ILE CG2 C 19.6070 0.0000 1 344 58 60 ILE CD1 C 13.5790 0.0000 1 345 58 60 ILE N N 125.1526 0.0000 1 346 59 61 PHE H H 7.7026 0.0000 1 347 59 61 PHE C C 177.0934 0.0000 1 348 59 61 PHE CA C 55.7285 0.0000 1 349 59 61 PHE CB C 41.2685 0.0000 1 350 59 61 PHE N N 113.8871 0.0000 1 351 60 62 VAL H H 8.8918 0.0000 1 352 60 62 VAL C C 171.1791 0.0000 1 353 60 62 VAL CA C 59.0049 0.0000 1 354 60 62 VAL CB C 36.3103 0.0000 1 355 60 62 VAL CG1 C 21.6360 0.0000 2 356 60 62 VAL CG2 C 21.6360 0.0000 2 357 60 62 VAL N N 118.0695 0.0000 1 358 61 63 GLY H H 8.3348 0.0000 1 359 61 63 GLY C C 174.7377 0.0000 1 360 61 63 GLY CA C 45.9344 0.0000 1 361 61 63 GLY N N 107.6891 0.0000 1 362 62 64 SER H H 9.5134 0.0000 1 363 62 64 SER C C 171.1258 0.0000 1 364 62 64 SER CA C 57.3643 0.0000 1 365 62 64 SER CB C 64.4734 0.0000 1 366 62 64 SER N N 117.1333 0.0000 1 367 63 65 ASP H H 8.6678 0.0000 1 368 63 65 ASP C C 173.9922 0.0000 1 369 63 65 ASP CA C 52.5160 0.0000 1 370 63 65 ASP CB C 42.4470 0.0000 1 371 63 65 ASP N N 123.3594 0.0000 1 372 64 66 SER H H 8.7859 0.0000 1 373 64 66 SER C C 178.8421 0.0000 1 374 64 66 SER CA C 60.9189 0.0000 1 375 64 66 SER CB C 62.7930 0.0000 1 376 64 66 SER N N 113.8690 0.0000 1 377 65 67 LYS H H 8.1866 0.0000 1 378 65 67 LYS C C 175.6590 0.0000 1 379 65 67 LYS CA C 55.3123 0.0000 1 380 65 67 LYS CB C 32.2089 0.0000 1 381 65 67 LYS CG C 25.0550 0.0000 1 382 65 67 LYS CD C 28.4330 0.0000 1 383 65 67 LYS CE C 42.2130 0.0000 1 384 65 67 LYS N N 121.4007 0.0000 1 385 66 68 GLY H H 8.3141 0.0000 1 386 66 68 GLY C C 176.9328 0.0000 1 387 66 68 GLY CA C 45.5041 0.0000 1 388 66 68 GLY N N 108.9734 0.0000 1 389 67 69 ARG H H 8.4619 0.0000 1 390 67 69 ARG C C 174.4066 0.0000 1 391 67 69 ARG CA C 55.6400 0.0000 1 392 67 69 ARG CB C 29.9680 0.0000 1 393 67 69 ARG CG C 26.9160 0.0000 1 394 67 69 ARG CD C 43.2280 0.0000 1 395 67 69 ARG N N 122.4215 0.0000 1 396 68 70 ARG H H 8.7080 0.0000 1 397 68 70 ARG C C 176.5229 0.0000 1 398 68 70 ARG CA C 55.2840 0.0000 1 399 68 70 ARG CB C 29.9980 0.0000 1 400 68 70 ARG CG C 25.8630 0.0000 1 401 68 70 ARG CD C 42.8680 0.0000 1 402 68 70 ARG N N 124.9588 0.0000 1 403 69 71 GLN H H 9.2929 0.0000 1 404 69 71 GLN C C 175.4809 0.0000 1 405 69 71 GLN CA C 54.1709 0.0000 1 406 69 71 GLN CB C 30.5770 0.0000 1 407 69 71 GLN CG C 32.5740 0.0000 1 408 69 71 GLN N N 124.4369 0.0000 1 409 70 72 TYR H H 8.4700 0.0000 1 410 70 72 TYR C C 173.2945 0.0000 1 411 70 72 TYR CA C 57.6377 0.0000 1 412 70 72 TYR CB C 40.2796 0.0000 1 413 70 72 TYR N N 121.9377 0.0000 1 414 71 73 PHE H H 7.9747 0.0000 1 415 71 73 PHE C C 174.8023 0.0000 1 416 71 73 PHE CA C 57.5070 0.0000 1 417 71 73 PHE CB C 39.2220 0.0000 1 418 71 73 PHE N N 122.6444 0.0000 1 419 72 74 TYR H H 8.6807 0.0000 1 420 72 74 TYR C C 173.6808 0.0000 1 421 72 74 TYR CA C 56.7900 0.0000 1 422 72 74 TYR CB C 41.8320 0.0000 1 423 72 74 TYR N N 123.9485 0.0000 1 424 73 75 GLY H H 9.0216 0.0000 1 425 73 75 GLY C C 176.5770 0.0000 1 426 73 75 GLY CA C 45.9805 0.0000 1 427 73 75 GLY N N 107.4368 0.0000 1 428 74 76 LYS H H 8.5629 0.0000 1 429 74 76 LYS C C 176.5311 0.0000 1 430 74 76 LYS CA C 58.4512 0.0000 1 431 74 76 LYS CB C 32.7557 0.0000 1 432 74 76 LYS CG C 24.4640 0.0000 1 433 74 76 LYS CD C 29.0630 0.0000 1 434 74 76 LYS CE C 42.1660 0.0000 1 435 74 76 LYS N N 119.5146 0.0000 1 436 75 77 MET H H 8.3047 0.0000 1 437 75 77 MET C C 177.1983 0.0000 1 438 75 77 MET CA C 54.0772 0.0000 1 439 75 77 MET CB C 31.7540 0.0000 1 440 75 77 MET CG C 31.7540 0.0000 1 441 75 77 MET N N 115.2014 0.0000 1 442 76 78 HIS H H 7.7296 0.0000 1 443 76 78 HIS C C 175.7399 0.0000 1 444 76 78 HIS CA C 57.5151 0.0000 1 445 76 78 HIS CB C 30.3221 0.0000 1 446 76 78 HIS N N 120.8561 0.0000 1 447 77 79 VAL H H 7.8359 0.0000 1 448 77 79 VAL C C 174.4445 0.0000 1 449 77 79 VAL CA C 62.0365 0.0000 1 450 77 79 VAL CB C 32.9431 0.0000 1 451 77 79 VAL CG1 C 20.4940 0.0000 2 452 77 79 VAL CG2 C 20.4940 0.0000 2 453 77 79 VAL N N 126.1957 0.0000 1 454 78 80 GLN H H 8.4514 0.0000 1 455 78 80 GLN C C 175.1099 0.0000 1 456 78 80 GLN CA C 55.9543 0.0000 1 457 78 80 GLN CB C 29.3300 0.0000 1 458 78 80 GLN CG C 33.5070 0.0000 1 459 78 80 GLN N N 123.9099 0.0000 1 460 79 81 ASN H H 8.3667 0.0000 1 461 79 81 ASN C C 175.5308 0.0000 1 462 79 81 ASN CA C 53.4530 0.0000 1 463 79 81 ASN CB C 38.9520 0.0000 1 464 79 81 ASN N N 120.4823 0.0000 1 465 80 82 ARG H H 7.8350 0.0000 1 466 80 82 ARG C C 174.0015 0.0000 1 467 80 82 ARG CA C 57.3778 0.0000 1 468 80 82 ARG CB C 31.5669 0.0000 1 469 80 82 ARG N N 126.2976 0.0000 1 stop_ save_