data_11527 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for PriB ; _BMRB_accession_number 11527 _BMRB_flat_file_name bmr11527.str _Entry_type original _Submission_date 2013-06-08 _Accession_date 2013-06-09 _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 Abe Yoshito . . 2 Takenawa Taichi . . 3 Shioi Seijiro . . 4 Fujiyama Saki . . 5 Aramaki Takahiko . . 6 Katayama Tsutomu . . 7 Ueda Tadashi . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 "13C chemical shifts" 282 "15N chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-13 original BMRB . stop_ _Original_release_date 2013-06-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Involvement of histidine in complex formation of PriB and single-stranded DNA ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24200676 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fujiyama Saki . . 2 Abe Yoshito . . 3 Takenawa Taichi . . 4 Aramaki Takahiko . . 5 Shioi Seijiro . . 6 Katayama Tsutomu . . 7 Ueda Tadashi . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_name_full 'Biochimica et biophysica acta' _Journal_volume 1844 _Journal_issue 2 _Journal_ISSN 0006-3002 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 299 _Page_last 307 _Year 2014 _Details . loop_ _Keyword NMR Primosome 'Protein-DNA interaction' 'Replication restart' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PriB homodimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PriB homodimer, subunit 1' $PriB 'PriB homodimer, subunit 2' $PriB 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_PriB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PriB _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MTNRLVLSGTVCRAPLRKVS PSGIPHCQFVLEHRSVQEEA GFHRQAWCQMPVIVSGHENQ AITHSITVGSRITVQGFISC HKAKNGLSKMVLHAEQIELI DSGD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 ASN 4 4 ARG 5 5 LEU 6 6 VAL 7 7 LEU 8 8 SER 9 9 GLY 10 10 THR 11 11 VAL 12 12 CYS 13 13 ARG 14 14 ALA 15 15 PRO 16 16 LEU 17 17 ARG 18 18 LYS 19 19 VAL 20 20 SER 21 21 PRO 22 22 SER 23 23 GLY 24 24 ILE 25 25 PRO 26 26 HIS 27 27 CYS 28 28 GLN 29 29 PHE 30 30 VAL 31 31 LEU 32 32 GLU 33 33 HIS 34 34 ARG 35 35 SER 36 36 VAL 37 37 GLN 38 38 GLU 39 39 GLU 40 40 ALA 41 41 GLY 42 42 PHE 43 43 HIS 44 44 ARG 45 45 GLN 46 46 ALA 47 47 TRP 48 48 CYS 49 49 GLN 50 50 MET 51 51 PRO 52 52 VAL 53 53 ILE 54 54 VAL 55 55 SER 56 56 GLY 57 57 HIS 58 58 GLU 59 59 ASN 60 60 GLN 61 61 ALA 62 62 ILE 63 63 THR 64 64 HIS 65 65 SER 66 66 ILE 67 67 THR 68 68 VAL 69 69 GLY 70 70 SER 71 71 ARG 72 72 ILE 73 73 THR 74 74 VAL 75 75 GLN 76 76 GLY 77 77 PHE 78 78 ILE 79 79 SER 80 80 CYS 81 81 HIS 82 82 LYS 83 83 ALA 84 84 LYS 85 85 ASN 86 86 GLY 87 87 LEU 88 88 SER 89 89 LYS 90 90 MET 91 91 VAL 92 92 LEU 93 93 HIS 94 94 ALA 95 95 GLU 96 96 GLN 97 97 ILE 98 98 GLU 99 99 LEU 100 100 ILE 101 101 ASP 102 102 SER 103 103 GLY 104 104 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 1woc PriB . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PriB 'E. coli' 562 Eubacteria . Escherichia coli 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 $PriB 'recombinant technology' 'E. coli' Escherichia coli . pET22b 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $PriB . mM 0.5 0.8 '[U-98% 13C; U-98% 15N]' HEPES 20 mM . . 'natural abundance' 'ammonium sulfate' 200 mM . . 'natural abundance' D2O 10 % . . 'natural abundance' H2O 90 % . . 'natural abundance' DTT 5 mM . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Olivia _Saveframe_category software _Name Olivia _Version . loop_ _Vendor _Address _Electronic_address 'hokkaido university' . . 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_ ############################# # 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_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 0.2 . M pH 6.5 . pH pressure 1 . atm temperature 298 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 HNCO' '3D HNCA' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' 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 'PriB homodimer, subunit 1' _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 3 3 ASN C C 172.307 0.1 1 2 3 3 ASN CA C 52.913 0.092 1 3 4 4 ARG H H 8.517 0.006 1 4 4 4 ARG C C 173.664 0.1 1 5 4 4 ARG CA C 55.486 0.113 1 6 4 4 ARG CB C 33.522 0.186 1 7 4 4 ARG N N 124.077 0.2 1 8 5 5 LEU H H 9.419 0.001 1 9 5 5 LEU C C 173.858 0.1 1 10 5 5 LEU CA C 52.963 0.088 1 11 5 5 LEU CB C 44.416 0.1 1 12 5 5 LEU N N 132.832 0.2 1 13 6 6 VAL H H 8.577 0.004 1 14 6 6 VAL C C 173.755 0.1 1 15 6 6 VAL CA C 61.210 0.059 1 16 6 6 VAL CB C 33.144 0.051 1 17 6 6 VAL N N 126.126 0.2 1 18 7 7 LEU H H 8.638 0.003 1 19 7 7 LEU C C 174.594 0.1 1 20 7 7 LEU CA C 53.234 0.123 1 21 7 7 LEU CB C 48.134 0.251 1 22 7 7 LEU N N 127.790 0.2 1 23 8 8 SER H H 8.438 0.006 1 24 8 8 SER C C 174.656 0.1 1 25 8 8 SER CA C 55.797 0.145 1 26 8 8 SER CB C 65.891 0.132 1 27 8 8 SER N N 121.329 0.2 1 28 9 9 GLY H H 8.856 0.008 1 29 9 9 GLY C C 171.563 0.1 1 30 9 9 GLY CA C 46.833 0.156 1 31 9 9 GLY N N 108.531 0.2 1 32 10 10 THR H H 8.741 0.006 1 33 10 10 THR C C 175.208 0.1 1 34 10 10 THR CA C 60.376 0.18 1 35 10 10 THR CB C 70.967 0.179 1 36 10 10 THR N N 116.861 0.2 1 37 11 11 VAL H H 9.077 0.006 1 38 11 11 VAL C C 176.468 0.1 1 39 11 11 VAL CA C 64.831 0.087 1 40 11 11 VAL N N 129.842 0.2 1 41 12 12 CYS H H 8.810 0.004 1 42 12 12 CYS C C 173.545 0.1 1 43 12 12 CYS CA C 57.316 0.097 1 44 12 12 CYS CB C 29.803 0.089 1 45 12 12 CYS N N 125.983 0.2 1 46 13 13 ARG H H 7.382 0.007 1 47 13 13 ARG CA C 55.759 0.143 1 48 13 13 ARG CB C 34.610 0.1 1 49 13 13 ARG N N 124.207 0.2 1 50 15 15 PRO C C 175.238 0.1 1 51 15 15 PRO CA C 63.214 0.055 1 52 15 15 PRO CB C 32.815 0.122 1 53 16 16 LEU H H 8.896 0.008 1 54 16 16 LEU C C 176.136 0.1 1 55 16 16 LEU CA C 54.068 0.127 1 56 16 16 LEU CB C 44.831 0.183 1 57 16 16 LEU N N 126.302 0.2 1 58 17 17 ARG H H 8.672 0.006 1 59 17 17 ARG C C 175.132 0.1 1 60 17 17 ARG CA C 55.736 0.022 1 61 17 17 ARG CB C 33.751 0.1 1 62 17 17 ARG N N 126.067 0.2 1 63 18 18 LYS H H 8.465 0.008 1 64 18 18 LYS C C 174.618 0.1 1 65 18 18 LYS CA C 54.800 0.052 1 66 18 18 LYS CB C 36.530 0.1 1 67 18 18 LYS N N 122.939 0.2 1 68 19 19 VAL H H 8.298 0.004 1 69 19 19 VAL C C 176.005 0.1 1 70 19 19 VAL CA C 61.621 0.171 1 71 19 19 VAL CB C 33.878 0.254 1 72 19 19 VAL N N 121.619 0.2 1 73 20 20 SER H H 8.538 0.01 1 74 20 20 SER CA C 57.788 0.159 1 75 20 20 SER CB C 63.494 0.1 1 76 20 20 SER N N 125.364 0.2 1 77 22 22 SER C C 174.801 0.1 1 78 22 22 SER CA C 58.135 0.046 1 79 22 22 SER CB C 63.516 0.076 1 80 23 23 GLY H H 8.274 0.005 1 81 23 23 GLY C C 174.018 0.1 1 82 23 23 GLY CA C 45.288 0.216 1 83 23 23 GLY N N 111.293 0.2 1 84 24 24 ILE H H 7.493 0.006 1 85 24 24 ILE CA C 57.954 0.197 1 86 24 24 ILE CB C 38.725 0.1 1 87 24 24 ILE N N 122.228 0.2 1 88 25 25 PRO C C 175.228 0.1 1 89 25 25 PRO CA C 62.527 0.046 1 90 25 25 PRO CB C 32.631 0.1 1 91 26 26 HIS H H 8.616 0.008 1 92 26 26 HIS C C 173.571 0.1 1 93 26 26 HIS CA C 55.256 0.168 1 94 26 26 HIS CB C 33.796 0.294 1 95 26 26 HIS N N 118.227 0.2 1 96 27 27 CYS H H 8.689 0.007 1 97 27 27 CYS C C 172.780 0.1 1 98 27 27 CYS CA C 56.704 0.043 1 99 27 27 CYS CB C 29.729 0.137 1 100 27 27 CYS N N 122.285 0.2 1 101 28 28 GLN H H 8.929 0.006 1 102 28 28 GLN C C 174.889 0.1 1 103 28 28 GLN CA C 53.847 0.072 1 104 28 28 GLN CB C 33.261 0.202 1 105 28 28 GLN N N 126.795 0.2 1 106 29 29 PHE H H 8.403 0.007 1 107 29 29 PHE C C 172.107 0.1 1 108 29 29 PHE CA C 56.006 0.162 1 109 29 29 PHE CB C 39.485 0.203 1 110 29 29 PHE N N 119.907 0.2 1 111 30 30 VAL H H 7.303 0.009 1 112 30 30 VAL C C 173.333 0.1 1 113 30 30 VAL CA C 61.724 0.176 1 114 30 30 VAL CB C 34.618 0.096 1 115 30 30 VAL N N 118.517 0.2 1 116 31 31 LEU H H 8.598 0.007 1 117 31 31 LEU C C 173.893 0.1 1 118 31 31 LEU CA C 53.402 0.107 1 119 31 31 LEU CB C 47.620 0.238 1 120 31 31 LEU N N 131.998 0.2 1 121 32 32 GLU H H 9.419 0.004 1 122 32 32 GLU C C 174.307 0.1 1 123 32 32 GLU CA C 55.691 0.149 1 124 32 32 GLU CB C 31.262 0.198 1 125 32 32 GLU N N 128.027 0.2 1 126 33 33 HIS H H 9.162 0.003 1 127 33 33 HIS C C 173.371 0.1 1 128 33 33 HIS CA C 55.737 0.25 1 129 33 33 HIS CB C 31.990 0.06 1 130 33 33 HIS N N 130.553 0.2 1 131 34 34 ARG H H 7.663 0.003 1 132 34 34 ARG C C 174.604 0.1 1 133 34 34 ARG CA C 55.622 0.138 1 134 34 34 ARG CB C 34.240 0.132 1 135 34 34 ARG N N 125.529 0.2 1 136 35 35 SER H H 8.793 0.006 1 137 35 35 SER C C 172.593 0.1 1 138 35 35 SER CA C 58.117 0.201 1 139 35 35 SER CB C 65.142 0.294 1 140 35 35 SER N N 118.113 0.2 1 141 36 36 VAL H H 8.189 0.004 1 142 36 36 VAL C C 175.462 0.1 1 143 36 36 VAL CA C 62.105 0.17 1 144 36 36 VAL CB C 32.585 0.009 1 145 36 36 VAL N N 120.199 0.2 1 146 37 37 GLN H H 8.591 0.009 1 147 37 37 GLN C C 174.269 0.1 1 148 37 37 GLN CA C 52.561 0.163 1 149 37 37 GLN CB C 31.119 0.149 1 150 37 37 GLN N N 126.121 0.2 1 151 38 38 GLU H H 8.468 0.008 1 152 38 38 GLU C C 175.392 0.1 1 153 38 38 GLU CA C 55.479 0.102 1 154 38 38 GLU CB C 31.334 0.349 1 155 38 38 GLU N N 122.559 0.2 1 156 39 39 GLU H H 8.735 0.003 1 157 39 39 GLU C C 175.201 0.1 1 158 39 39 GLU CA C 55.984 0.071 1 159 39 39 GLU CB C 33.327 0.256 1 160 39 39 GLU N N 125.776 0.2 1 161 40 40 ALA H H 9.335 0.005 1 162 40 40 ALA C C 175.994 0.1 1 163 40 40 ALA CA C 53.143 0.129 1 164 40 40 ALA CB C 17.990 0.284 1 165 40 40 ALA N N 131.287 0.2 1 166 41 41 GLY H H 8.374 0.006 1 167 41 41 GLY C C 173.906 0.1 1 168 41 41 GLY CA C 45.284 0.253 1 169 41 41 GLY N N 104.138 0.2 1 170 42 42 PHE H H 7.907 0.006 1 171 42 42 PHE C C 174.628 0.1 1 172 42 42 PHE CA C 56.605 0.181 1 173 42 42 PHE CB C 41.406 0.367 1 174 42 42 PHE N N 120.540 0.2 1 175 43 43 HIS H H 8.626 0.006 1 176 43 43 HIS C C 174.571 0.1 1 177 43 43 HIS CA C 55.676 0.046 1 178 43 43 HIS CB C 29.632 0.114 1 179 43 43 HIS N N 120.863 0.2 1 180 44 44 ARG H H 8.918 0.006 1 181 44 44 ARG C C 174.698 0.1 1 182 44 44 ARG CA C 53.923 0.097 1 183 44 44 ARG CB C 33.212 0.313 1 184 44 44 ARG N N 123.589 0.2 1 185 45 45 GLN H H 8.677 0.006 1 186 45 45 GLN C C 175.222 0.1 1 187 45 45 GLN CA C 56.049 0.105 1 188 45 45 GLN CB C 29.805 0.211 1 189 45 45 GLN N N 123.259 0.2 1 190 46 46 ALA H H 9.175 0.005 1 191 46 46 ALA C C 175.751 0.1 1 192 46 46 ALA CA C 51.199 0.097 1 193 46 46 ALA CB C 21.463 0.057 1 194 46 46 ALA N N 130.289 0.2 1 195 47 47 TRP H H 8.483 0.02 1 196 47 47 TRP HE1 H 10.732 0.02 1 197 47 47 TRP C C 179.173 0.1 1 198 47 47 TRP CA C 57.693 0.1 1 199 47 47 TRP CB C 28.521 0.1 1 200 47 47 TRP N N 122.843 0.2 1 201 47 47 TRP NE1 N 132.013 0.2 1 202 48 48 CYS H H 8.309 0.003 1 203 48 48 CYS C C 175.115 0.1 1 204 48 48 CYS CA C 55.892 0.173 1 205 48 48 CYS CB C 32.169 0.1 1 206 48 48 CYS N N 124.589 0.2 1 207 49 49 GLN H H 8.163 0.007 1 208 49 49 GLN C C 171.588 0.1 1 209 49 49 GLN CA C 57.314 0.159 1 210 49 49 GLN CB C 30.760 0.27 1 211 49 49 GLN N N 118.337 0.2 1 212 50 50 MET H H 7.769 0.003 1 213 50 50 MET CA C 54.773 0.1 1 214 50 50 MET CB C 29.337 0.1 1 215 50 50 MET N N 121.236 0.2 1 216 51 51 PRO C C 174.691 0.1 1 217 51 51 PRO CA C 62.605 0.025 1 218 51 51 PRO CB C 32.002 0.1 1 219 52 52 VAL H H 8.525 0.005 1 220 52 52 VAL C C 174.522 0.1 1 221 52 52 VAL CA C 59.680 0.04 1 222 52 52 VAL CB C 34.103 0.024 1 223 52 52 VAL N N 124.976 0.2 1 224 53 53 ILE H H 8.258 0.011 1 225 53 53 ILE C C 173.661 0.1 1 226 53 53 ILE CA C 59.054 0.206 1 227 53 53 ILE CB C 41.446 0.1 1 228 53 53 ILE N N 125.063 0.2 1 229 54 54 VAL H H 8.821 0.005 1 230 54 54 VAL C C 176.199 0.1 1 231 54 54 VAL CA C 60.895 0.064 1 232 54 54 VAL CB C 33.429 0.093 1 233 54 54 VAL N N 127.438 0.2 1 234 55 55 SER H H 9.475 0.009 1 235 55 55 SER C C 174.588 0.1 1 236 55 55 SER CA C 58.196 0.093 1 237 55 55 SER CB C 65.245 0.246 1 238 55 55 SER N N 126.410 0.2 1 239 56 56 GLY H H 8.255 0.007 1 240 56 56 GLY CA C 44.702 0.1 1 241 56 56 GLY N N 110.211 0.2 1 242 57 57 HIS C C 177.927 0.1 1 243 57 57 HIS CA C 60.072 0.073 1 244 57 57 HIS CB C 30.654 0.096 1 245 58 58 GLU H H 9.321 0.006 1 246 58 58 GLU C C 177.624 0.1 1 247 58 58 GLU CA C 59.627 0.219 1 248 58 58 GLU CB C 29.259 0.243 1 249 58 58 GLU N N 121.027 0.2 1 250 59 59 ASN H H 7.972 0.005 1 251 59 59 ASN C C 175.397 0.1 1 252 59 59 ASN CA C 53.309 0.114 1 253 59 59 ASN CB C 39.275 0.222 1 254 59 59 ASN N N 115.587 0.2 1 255 60 60 GLN H H 7.371 0.012 1 256 60 60 GLN CA C 57.769 0.19 1 257 60 60 GLN CB C 28.842 0.1 1 258 60 60 GLN N N 116.369 0.2 1 259 61 61 ALA C C 180.774 0.1 1 260 61 61 ALA CA C 56.049 0.022 1 261 61 61 ALA CB C 17.953 0.1 1 262 62 62 ILE H H 7.917 0.009 1 263 62 62 ILE C C 177.262 0.1 1 264 62 62 ILE CA C 62.552 0.14 1 265 62 62 ILE CB C 38.252 0.263 1 266 62 62 ILE N N 117.571 0.2 1 267 63 63 THR H H 7.494 0.006 1 268 63 63 THR C C 176.648 0.1 1 269 63 63 THR CA C 63.959 0.197 1 270 63 63 THR CB C 69.010 0.149 1 271 63 63 THR N N 110.596 0.2 1 272 64 64 HIS H H 7.575 0.007 1 273 64 64 HIS C C 175.682 0.1 1 274 64 64 HIS CA C 58.151 0.066 1 275 64 64 HIS CB C 29.521 0.43 1 276 64 64 HIS N N 120.758 0.2 1 277 65 65 SER H H 7.711 0.004 1 278 65 65 SER C C 173.086 0.1 1 279 65 65 SER CA C 58.649 0.095 1 280 65 65 SER CB C 64.214 0.146 1 281 65 65 SER N N 113.953 0.2 1 282 66 66 ILE H H 6.886 0.007 1 283 66 66 ILE C C 173.801 0.1 1 284 66 66 ILE CA C 61.385 0.123 1 285 66 66 ILE CB C 38.398 0.345 1 286 66 66 ILE N N 119.800 0.2 1 287 67 67 THR H H 8.296 0.002 1 288 67 67 THR C C 174.224 0.1 1 289 67 67 THR CA C 58.635 0.093 1 290 67 67 THR CB C 71.187 0.259 1 291 67 67 THR N N 118.582 0.2 1 292 68 68 VAL H H 8.152 0.004 1 293 68 68 VAL C C 177.213 0.1 1 294 68 68 VAL CA C 65.493 0.17 1 295 68 68 VAL CB C 31.192 0.106 1 296 68 68 VAL N N 121.984 0.2 1 297 69 69 GLY H H 8.937 0.008 1 298 69 69 GLY C C 174.929 0.1 1 299 69 69 GLY CA C 44.991 0.479 1 300 69 69 GLY N N 117.157 0.2 1 301 70 70 SER H H 8.202 0.009 1 302 70 70 SER C C 172.762 0.1 1 303 70 70 SER CA C 61.327 0.105 1 304 70 70 SER CB C 63.581 0.144 1 305 70 70 SER N N 119.147 0.2 1 306 71 71 ARG H H 8.632 0.005 1 307 71 71 ARG C C 175.809 0.1 1 308 71 71 ARG CA C 55.580 0.052 1 309 71 71 ARG CB C 31.116 0.217 1 310 71 71 ARG N N 126.397 0.2 1 311 72 72 ILE H H 8.438 0.007 1 312 72 72 ILE C C 174.292 0.1 1 313 72 72 ILE CA C 59.037 0.126 1 314 72 72 ILE CB C 43.649 0.183 1 315 72 72 ILE N N 117.367 0.2 1 316 73 73 THR H H 8.753 0.006 1 317 73 73 THR C C 173.361 0.1 1 318 73 73 THR CA C 62.421 0.196 1 319 73 73 THR CB C 70.587 0.358 1 320 73 73 THR N N 117.181 0.2 1 321 74 74 VAL H H 8.737 0.004 1 322 74 74 VAL C C 172.939 0.1 1 323 74 74 VAL CA C 59.987 0.164 1 324 74 74 VAL CB C 34.888 0.347 1 325 74 74 VAL N N 126.292 0.2 1 326 75 75 GLN H H 8.422 0.008 1 327 75 75 GLN C C 176.312 0.1 1 328 75 75 GLN CA C 53.042 0.075 1 329 75 75 GLN CB C 32.756 0.142 1 330 75 75 GLN N N 123.307 0.2 1 331 76 76 GLY H H 8.868 0.005 1 332 76 76 GLY C C 170.414 0.1 1 333 76 76 GLY CA C 46.687 0.139 1 334 76 76 GLY N N 114.535 0.2 1 335 77 77 PHE H H 7.622 0.006 1 336 77 77 PHE C C 173.615 0.1 1 337 77 77 PHE CA C 54.224 0.21 1 338 77 77 PHE CB C 41.573 0.21 1 339 77 77 PHE N N 118.082 0.2 1 340 78 78 ILE H H 9.142 0.008 1 341 78 78 ILE C C 175.575 0.1 1 342 78 78 ILE CA C 59.190 0.141 1 343 78 78 ILE CB C 41.600 0.326 1 344 78 78 ILE N N 118.640 0.2 1 345 79 79 SER H H 8.444 0.011 1 346 79 79 SER C C 172.849 0.1 1 347 79 79 SER CA C 57.359 0.085 1 348 79 79 SER CB C 65.900 0.25 1 349 79 79 SER N N 114.067 0.2 1 350 80 80 CYS H H 8.828 0.009 1 351 80 80 CYS C C 174.240 0.1 1 352 80 80 CYS CA C 58.256 0.091 1 353 80 80 CYS CB C 29.151 0.268 1 354 80 80 CYS N N 124.091 0.2 1 355 81 81 HIS H H 9.028 0.008 1 356 81 81 HIS C C 173.914 0.1 1 357 81 81 HIS CA C 55.018 0.145 1 358 81 81 HIS CB C 32.012 0.218 1 359 81 81 HIS N N 126.560 0.2 1 360 82 82 LYS H H 8.647 0.001 1 361 82 82 LYS CA C 56.559 0.1 1 362 82 82 LYS CB C 33.634 0.1 1 363 82 82 LYS N N 125.827 0.2 1 364 83 83 ALA C C 178.285 0.1 1 365 83 83 ALA CA C 51.070 0.042 1 366 83 83 ALA CB C 21.023 0.139 1 367 84 84 LYS H H 8.520 0.008 1 368 84 84 LYS C C 177.188 0.1 1 369 84 84 LYS CA C 58.541 0.171 1 370 84 84 LYS CB C 32.326 0.069 1 371 84 84 LYS N N 121.895 0.2 1 372 85 85 ASN H H 8.030 0.006 1 373 85 85 ASN C C 175.773 0.1 1 374 85 85 ASN CA C 53.083 0.179 1 375 85 85 ASN CB C 37.603 0.202 1 376 85 85 ASN N N 115.578 0.2 1 377 86 86 GLY H H 8.034 0.005 1 378 86 86 GLY C C 174.074 0.1 1 379 86 86 GLY CA C 45.494 0.212 1 380 86 86 GLY N N 107.556 0.2 1 381 87 87 LEU H H 7.411 0.006 1 382 87 87 LEU C C 176.500 0.1 1 383 87 87 LEU CA C 54.776 0.142 1 384 87 87 LEU CB C 42.602 0.291 1 385 87 87 LEU N N 122.033 0.2 1 386 88 88 SER H H 8.289 0.004 1 387 88 88 SER C C 173.706 0.1 1 388 88 88 SER CA C 58.286 0.165 1 389 88 88 SER CB C 64.950 0.152 1 390 88 88 SER N N 117.724 0.2 1 391 89 89 LYS H H 8.659 0.004 1 392 89 89 LYS C C 174.686 0.1 1 393 89 89 LYS CA C 55.186 0.05 1 394 89 89 LYS CB C 35.560 0.307 1 395 89 89 LYS N N 124.237 0.2 1 396 90 90 MET H H 8.183 0.006 1 397 90 90 MET C C 174.810 0.1 1 398 90 90 MET CA C 55.212 0.159 1 399 90 90 MET CB C 33.553 0.176 1 400 90 90 MET N N 125.194 0.2 1 401 91 91 VAL H H 8.497 0.003 1 402 91 91 VAL C C 173.443 0.1 1 403 91 91 VAL CA C 60.431 0.012 1 404 91 91 VAL CB C 35.960 0.1 1 405 91 91 VAL N N 121.704 0.2 1 406 92 92 LEU H H 8.231 0.009 1 407 92 92 LEU C C 174.178 0.1 1 408 92 92 LEU CA C 53.497 0.179 1 409 92 92 LEU CB C 43.204 0.325 1 410 92 92 LEU N N 127.648 0.2 1 411 93 93 HIS H H 9.019 0.005 1 412 93 93 HIS C C 173.754 0.1 1 413 93 93 HIS CA C 54.371 0.086 1 414 93 93 HIS CB C 26.922 0.079 1 415 93 93 HIS N N 128.958 0.2 1 416 94 94 ALA H H 8.391 0.005 1 417 94 94 ALA C C 176.400 0.1 1 418 94 94 ALA CA C 53.474 0.172 1 419 94 94 ALA CB C 20.948 0.229 1 420 94 94 ALA N N 126.710 0.2 1 421 95 95 GLU H H 9.568 0.002 1 422 95 95 GLU C C 176.242 0.1 1 423 95 95 GLU CA C 56.983 0.064 1 424 95 95 GLU CB C 32.356 0.251 1 425 95 95 GLU N N 122.858 0.2 1 426 96 96 GLN H H 7.922 0.006 1 427 96 96 GLN C C 174.084 0.1 1 428 96 96 GLN CA C 55.418 0.05 1 429 96 96 GLN CB C 33.009 0.066 1 430 96 96 GLN N N 117.574 0.2 1 431 97 97 ILE H H 8.505 0.005 1 432 97 97 ILE C C 173.400 0.1 1 433 97 97 ILE CA C 60.559 0.092 1 434 97 97 ILE CB C 41.809 0.215 1 435 97 97 ILE N N 123.567 0.2 1 436 98 98 GLU H H 8.688 0.006 1 437 98 98 GLU C C 175.162 0.1 1 438 98 98 GLU CA C 54.477 0.05 1 439 98 98 GLU CB C 33.430 0.1 1 440 98 98 GLU N N 126.131 0.2 1 441 99 99 LEU H H 8.700 0.007 1 442 99 99 LEU C C 176.697 0.1 1 443 99 99 LEU CA C 55.111 0.061 1 444 99 99 LEU CB C 41.755 0.239 1 445 99 99 LEU N N 126.782 0.2 1 446 100 100 ILE H H 7.988 0.01 1 447 100 100 ILE C C 175.425 0.1 1 448 100 100 ILE CA C 61.304 0.132 1 449 100 100 ILE CB C 38.906 0.243 1 450 100 100 ILE N N 123.740 0.2 1 451 101 101 ASP H H 8.263 0.006 1 452 101 101 ASP C C 175.925 0.1 1 453 101 101 ASP CA C 54.216 0.131 1 454 101 101 ASP CB C 41.889 0.221 1 455 101 101 ASP N N 124.207 0.2 1 456 102 102 SER H H 8.133 0.005 1 457 102 102 SER C C 174.850 0.1 1 458 102 102 SER CA C 58.640 0.112 1 459 102 102 SER CB C 64.139 0.206 1 460 102 102 SER N N 117.054 0.2 1 461 103 103 GLY H H 8.342 0.004 1 462 103 103 GLY C C 172.993 0.1 1 463 103 103 GLY CA C 45.533 0.241 1 464 103 103 GLY N N 111.764 0.2 1 465 104 104 ASP H H 7.765 0.006 1 466 104 104 ASP CA C 55.877 0.179 1 467 104 104 ASP CB C 42.644 0.1 1 468 104 104 ASP N N 126.377 0.2 1 stop_ save_