data_30662 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure Of The Partially Activated MTS Deleted Form MinE Protein (delta10-ngMinE) From Neisseria gonorrheae ; _BMRB_accession_number 30662 _BMRB_flat_file_name bmr30662.str _Entry_type original _Submission_date 2019-08-30 _Accession_date 2019-08-30 _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 Cai M. . . 2 Shen Y. . . 3 Clore M. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 149 "13C chemical shifts" 234 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-07-05 original BMRB . stop_ _Original_release_date 2019-11-15 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution NMR Structure Of The Partially Activated MTS Deleted Form MinE Protein (delta10-ngMinE) From Neisseria gonorrheae ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai M. . . 2 Clore M. . . 3 Shen Y. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cell division topological specificity factor' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'entity_1, 1' $entity_1 'entity_1, 2' $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 9963.371 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 85 _Mol_residue_sequence ; KQKTATVARDRLQIIIAQER AQEGQTPDYLPTLRKELMEV LSKYVNVSLDNIRISQEKQD GMDVLELNITLPEQKKVLEH HHHHH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 11 LYS 2 12 GLN 3 13 LYS 4 14 THR 5 15 ALA 6 16 THR 7 17 VAL 8 18 ALA 9 19 ARG 10 20 ASP 11 21 ARG 12 22 LEU 13 23 GLN 14 24 ILE 15 25 ILE 16 26 ILE 17 27 ALA 18 28 GLN 19 29 GLU 20 30 ARG 21 31 ALA 22 32 GLN 23 33 GLU 24 34 GLY 25 35 GLN 26 36 THR 27 37 PRO 28 38 ASP 29 39 TYR 30 40 LEU 31 41 PRO 32 42 THR 33 43 LEU 34 44 ARG 35 45 LYS 36 46 GLU 37 47 LEU 38 48 MET 39 49 GLU 40 50 VAL 41 51 LEU 42 52 SER 43 53 LYS 44 54 TYR 45 55 VAL 46 56 ASN 47 57 VAL 48 58 SER 49 59 LEU 50 60 ASP 51 61 ASN 52 62 ILE 53 63 ARG 54 64 ILE 55 65 SER 56 66 GLN 57 67 GLU 58 68 LYS 59 69 GLN 60 70 ASP 61 71 GLY 62 72 MET 63 73 ASP 64 74 VAL 65 75 LEU 66 76 GLU 67 77 LEU 68 78 ASN 69 79 ILE 70 80 THR 71 81 LEU 72 82 PRO 73 83 GLU 74 84 GLN 75 85 LYS 76 86 LYS 77 87 VAL 78 88 LEU 79 89 GLU 80 90 HIS 81 91 HIS 82 92 HIS 83 93 HIS 84 94 HIS 85 95 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 'Neisseria gonorrhoeae' 485 Bacteria . Neisseria gonorrhoeae minE 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM U-13C/15N MinE-d10, 25 mM potassium phosphate, 0.5 mM EDTA, 0.1 mM benzamidine chloride, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' 'potassium phosphate' 25 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'benzamidine chloride' 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1.0 mM U-13C/15N MinE-wt, 25 mM potassium phosphate, 0.5 mM EDTA, 0.1 mM benzamidine chloride, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-13C; U-15N]' 'potassium phosphate' 25 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'benzamidine chloride' 0.1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1.0 mM U-2H/15N MinE-d10-RDC, 1.0 mM U-2H/15N MinE-d10-CPMG, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-2H; U-15N]' $entity_1 1.0 mM '[U-2H; U-15N]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1.0 mM U-2H/15N MinE-wt-RDC, 1.0 mM U-2H/15N MinE-d10-CPMG, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM '[U-2H; U-15N]' $entity_1 1.0 mM '[U-2H; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CS-ROSETTA _Version . loop_ _Vendor _Address _Electronic_address 'Shen, Vernon, Baker and Bax' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CBCACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _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_2 save_ save_3D_HBHA(CBCACO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CBCACO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_HSQC_IPAP_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC IPAP' _Sample_label $sample_3 save_ save_HSQC_IPAP_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC IPAP' _Sample_label $sample_3 save_ save_HSQC_IPAP_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC IPAP' _Sample_label $sample_4 save_ save_HSQC_IPAP_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'HSQC IPAP' _Sample_label $sample_4 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' 25 . mM pH 6.5 . pH pressure 1 . bar temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.5 . pH pressure 1 . bar temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D HNCACB' '3D HNCO' '3D HBHA(CBCACO)NH' 'HSQC IPAP' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name 'entity_1, 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 12 2 GLN HA H 4.298 . . 2 12 2 GLN C C 175.509 . . 3 12 2 GLN CA C 55.877 . . 4 12 2 GLN CB C 29.576 . . 5 13 3 LYS H H 8.592 . . 6 13 3 LYS HA H 4.271 . . 7 13 3 LYS C C 176.515 . . 8 13 3 LYS CA C 56.501 . . 9 13 3 LYS CB C 33.186 . . 10 13 3 LYS N N 124.101 . . 11 14 4 THR H H 8.215 . . 12 14 4 THR HA H 4.224 . . 13 14 4 THR C C 174.035 . . 14 14 4 THR CA C 61.689 . . 15 14 4 THR CB C 69.968 . . 16 14 4 THR N N 116.260 . . 17 15 5 ALA H H 8.414 . . 18 15 5 ALA HA H 4.311 . . 19 15 5 ALA C C 177.620 . . 20 15 5 ALA CA C 52.545 . . 21 15 5 ALA CB C 19.396 . . 22 15 5 ALA N N 126.744 . . 23 16 6 THR H H 8.216 . . 24 16 6 THR HA H 4.226 . . 25 16 6 THR C C 174.316 . . 26 16 6 THR CA C 61.526 . . 27 16 6 THR CB C 69.944 . . 28 16 6 THR N N 114.507 . . 29 17 7 VAL H H 8.141 . . 30 17 7 VAL HA H 4.041 . . 31 17 7 VAL C C 175.372 . . 32 17 7 VAL CA C 62.105 . . 33 17 7 VAL CB C 32.897 . . 34 17 7 VAL N N 122.647 . . 35 18 8 ALA H H 8.434 . . 36 18 8 ALA C C 176.843 . . 37 18 8 ALA CA C 52.550 . . 38 18 8 ALA CB C 19.032 . . 39 18 8 ALA N N 128.712 . . 40 19 9 ARG H H 8.133 . . 41 19 9 ARG HA H 4.356 . . 42 19 9 ARG C C 174.643 . . 43 19 9 ARG CA C 54.692 . . 44 19 9 ARG CB C 32.233 . . 45 19 9 ARG N N 120.325 . . 46 20 10 ASP H H 8.338 . . 47 20 10 ASP HA H 4.972 . . 48 20 10 ASP C C 175.606 . . 49 20 10 ASP CA C 54.568 . . 50 20 10 ASP CB C 41.775 . . 51 20 10 ASP N N 121.047 . . 52 21 11 ARG H H 8.658 . . 53 21 11 ARG HA H 5.094 . . 54 21 11 ARG C C 174.141 . . 55 21 11 ARG CA C 55.321 . . 56 21 11 ARG CB C 34.126 . . 57 21 11 ARG N N 119.940 . . 58 22 12 LEU H H 8.744 . . 59 22 12 LEU HA H 5.347 . . 60 22 12 LEU C C 174.879 . . 61 22 12 LEU CA C 53.468 . . 62 22 12 LEU CB C 47.055 . . 63 22 12 LEU N N 120.544 . . 64 23 13 GLN H H 9.369 . . 65 23 13 GLN HA H 5.182 . . 66 23 13 GLN C C 173.925 . . 67 23 13 GLN CA C 54.594 . . 68 23 13 GLN CB C 32.894 . . 69 23 13 GLN N N 126.312 . . 70 24 14 ILE H H 9.151 . . 71 24 14 ILE HA H 5.196 . . 72 24 14 ILE C C 173.988 . . 73 24 14 ILE CA C 59.844 . . 74 24 14 ILE CB C 41.155 . . 75 24 14 ILE N N 125.888 . . 76 25 15 ILE H H 9.522 . . 77 25 15 ILE HA H 4.907 . . 78 25 15 ILE C C 175.128 . . 79 25 15 ILE CA C 59.802 . . 80 25 15 ILE CB C 41.208 . . 81 25 15 ILE N N 128.345 . . 82 26 16 ILE H H 9.467 . . 83 26 16 ILE HA H 4.768 . . 84 26 16 ILE C C 173.122 . . 85 26 16 ILE CA C 60.383 . . 86 26 16 ILE CB C 40.017 . . 87 26 16 ILE N N 126.259 . . 88 27 17 ALA H H 9.400 . . 89 27 17 ALA HA H 5.576 . . 90 27 17 ALA C C 175.720 . . 91 27 17 ALA CA C 50.025 . . 92 27 17 ALA CB C 22.757 . . 93 27 17 ALA N N 129.150 . . 94 28 18 GLN H H 9.154 . . 95 28 18 GLN C C 174.122 . . 96 28 18 GLN CA C 54.595 . . 97 28 18 GLN CB C 33.419 . . 98 28 18 GLN N N 122.723 . . 99 29 19 GLU H H 8.943 . . 100 29 19 GLU C C 174.785 . . 101 29 19 GLU CA C 55.559 . . 102 29 19 GLU CB C 32.392 . . 103 29 19 GLU N N 129.761 . . 104 30 20 ARG H H 8.479 . . 105 30 20 ARG HA H 4.819 . . 106 30 20 ARG C C 175.538 . . 107 30 20 ARG CA C 54.436 . . 108 30 20 ARG CB C 32.855 . . 109 30 20 ARG N N 124.311 . . 110 31 21 ALA H H 8.764 . . 111 31 21 ALA HA H 4.144 . . 112 31 21 ALA C C 178.746 . . 113 31 21 ALA CA C 52.567 . . 114 31 21 ALA CB C 19.286 . . 115 31 21 ALA N N 127.076 . . 116 32 22 GLN H H 8.776 . . 117 32 22 GLN HA H 4.111 . . 118 32 22 GLN C C 176.510 . . 119 32 22 GLN CA C 57.162 . . 120 32 22 GLN CB C 29.230 . . 121 32 22 GLN N N 121.120 . . 122 33 23 GLU H H 8.697 . . 123 33 23 GLU HA H 4.162 . . 124 33 23 GLU C C 176.893 . . 125 33 23 GLU CA C 57.145 . . 126 33 23 GLU CB C 29.358 . . 127 33 23 GLU N N 119.139 . . 128 34 24 GLY H H 7.999 . . 129 34 24 GLY HA2 H 3.994 . . 130 34 24 GLY C C 174.318 . . 131 34 24 GLY CA C 45.567 . . 132 34 24 GLY N N 108.148 . . 133 35 25 GLN H H 8.350 . . 134 35 25 GLN HA H 4.347 . . 135 35 25 GLN C C 175.865 . . 136 35 25 GLN CA C 55.774 . . 137 35 25 GLN CB C 29.620 . . 138 35 25 GLN N N 117.186 . . 139 36 26 THR H H 8.036 . . 140 36 26 THR CA C 60.698 . . 141 36 26 THR CB C 69.784 . . 142 36 26 THR N N 118.657 . . 143 37 27 PRO HA H 4.095 . . 144 37 27 PRO C C 173.469 . . 145 37 27 PRO CA C 62.790 . . 146 37 27 PRO CB C 32.133 . . 147 38 28 ASP H H 7.952 . . 148 38 28 ASP HA H 4.356 . . 149 38 28 ASP C C 177.555 . . 150 38 28 ASP CA C 53.321 . . 151 38 28 ASP CB C 40.631 . . 152 38 28 ASP N N 116.903 . . 153 39 29 TYR H H 9.754 . . 154 39 29 TYR HA H 4.190 . . 155 39 29 TYR C C 176.686 . . 156 39 29 TYR CA C 60.081 . . 157 39 29 TYR CB C 39.230 . . 158 39 29 TYR N N 126.370 . . 159 40 30 LEU H H 8.569 . . 160 40 30 LEU CA C 61.060 . . 161 40 30 LEU CB C 38.329 . . 162 40 30 LEU N N 121.934 . . 163 41 31 PRO HA H 4.072 . . 164 41 31 PRO C C 179.952 . . 165 41 31 PRO CA C 66.796 . . 166 41 31 PRO CB C 30.927 . . 167 42 32 THR H H 7.340 . . 168 42 32 THR HA H 4.008 . . 169 42 32 THR C C 176.376 . . 170 42 32 THR CA C 66.180 . . 171 42 32 THR CB C 68.829 . . 172 42 32 THR N N 114.305 . . 173 43 33 LEU H H 8.429 . . 174 43 33 LEU HA H 3.766 . . 175 43 33 LEU C C 177.885 . . 176 43 33 LEU CA C 57.775 . . 177 43 33 LEU CB C 41.283 . . 178 43 33 LEU N N 121.457 . . 179 44 34 ARG H H 8.936 . . 180 44 34 ARG HA H 3.492 . . 181 44 34 ARG C C 177.047 . . 182 44 34 ARG CA C 60.456 . . 183 44 34 ARG CB C 30.225 . . 184 44 34 ARG N N 120.162 . . 185 45 35 LYS H H 7.275 . . 186 45 35 LYS HA H 3.841 . . 187 45 35 LYS C C 179.208 . . 188 45 35 LYS CA C 59.709 . . 189 45 35 LYS CB C 32.544 . . 190 45 35 LYS N N 117.171 . . 191 46 36 GLU H H 7.923 . . 192 46 36 GLU HA H 4.057 . . 193 46 36 GLU C C 180.607 . . 194 46 36 GLU CA C 54.625 . . 195 46 36 GLU CB C 19.177 . . 196 46 36 GLU N N 120.411 . . 197 47 37 LEU H H 8.759 . . 198 47 37 LEU HA H 3.892 . . 199 47 37 LEU C C 178.807 . . 200 47 37 LEU CA C 57.054 . . 201 47 37 LEU CB C 40.981 . . 202 47 37 LEU N N 118.111 . . 203 48 38 MET H H 8.046 . . 204 48 38 MET HA H 4.098 . . 205 48 38 MET C C 179.110 . . 206 48 38 MET CA C 58.329 . . 207 48 38 MET CB C 30.790 . . 208 48 38 MET N N 117.910 . . 209 49 39 GLU H H 7.527 . . 210 49 39 GLU HA H 4.010 . . 211 49 39 GLU C C 179.079 . . 212 49 39 GLU CA C 59.606 . . 213 49 39 GLU CB C 29.489 . . 214 49 39 GLU N N 119.598 . . 215 50 40 VAL H H 7.928 . . 216 50 40 VAL HA H 3.764 . . 217 50 40 VAL C C 178.104 . . 218 50 40 VAL CA C 66.156 . . 219 50 40 VAL CB C 32.164 . . 220 50 40 VAL N N 119.274 . . 221 51 41 LEU H H 8.685 . . 222 51 41 LEU HA H 3.797 . . 223 51 41 LEU C C 178.886 . . 224 51 41 LEU CA C 58.243 . . 225 51 41 LEU CB C 41.278 . . 226 51 41 LEU N N 119.558 . . 227 52 42 SER H H 7.902 . . 228 52 42 SER HA H 4.278 . . 229 52 42 SER C C 176.037 . . 230 52 42 SER CA C 61.430 . . 231 52 42 SER CB C 63.084 . . 232 52 42 SER N N 113.275 . . 233 53 43 LYS H H 7.688 . . 234 53 43 LYS HA H 3.919 . . 235 53 43 LYS C C 178.034 . . 236 53 43 LYS CA C 58.558 . . 237 53 43 LYS CB C 33.328 . . 238 53 43 LYS N N 118.773 . . 239 54 44 TYR H H 8.076 . . 240 54 44 TYR HA H 4.565 . . 241 54 44 TYR C C 175.928 . . 242 54 44 TYR CA C 59.791 . . 243 54 44 TYR CB C 39.823 . . 244 54 44 TYR N N 113.270 . . 245 55 45 VAL H H 7.841 . . 246 55 45 VAL HA H 4.053 . . 247 55 45 VAL C C 174.648 . . 248 55 45 VAL CA C 61.533 . . 249 55 45 VAL CB C 32.283 . . 250 55 45 VAL N N 117.463 . . 251 56 46 ASN H H 7.769 . . 252 56 46 ASN HA H 4.508 . . 253 56 46 ASN C C 174.188 . . 254 56 46 ASN CA C 53.930 . . 255 56 46 ASN CB C 37.235 . . 256 56 46 ASN N N 117.897 . . 257 57 47 VAL H H 7.336 . . 258 57 47 VAL HA H 4.344 . . 259 57 47 VAL C C 174.712 . . 260 57 47 VAL CA C 59.977 . . 261 57 47 VAL CB C 34.127 . . 262 57 47 VAL N N 114.858 . . 263 58 48 SER H H 8.532 . . 264 58 48 SER HA H 4.729 . . 265 58 48 SER C C 172.091 . . 266 58 48 SER CA C 57.378 . . 267 58 48 SER CB C 64.383 . . 268 58 48 SER N N 119.254 . . 269 59 49 LEU H H 8.598 . . 270 59 49 LEU HA H 3.902 . . 271 59 49 LEU C C 178.441 . . 272 59 49 LEU CA C 57.803 . . 273 59 49 LEU CB C 41.326 . . 274 59 49 LEU N N 123.382 . . 275 60 50 ASP H H 8.251 . . 276 60 50 ASP HA H 4.339 . . 277 60 50 ASP C C 176.633 . . 278 60 50 ASP CA C 55.828 . . 279 60 50 ASP CB C 39.968 . . 280 60 50 ASP N N 115.739 . . 281 61 51 ASN H H 7.952 . . 282 61 51 ASN HA H 4.782 . . 283 61 51 ASN C C 173.569 . . 284 61 51 ASN CA C 53.382 . . 285 61 51 ASN CB C 39.872 . . 286 61 51 ASN N N 116.650 . . 287 62 52 ILE H H 7.446 . . 288 62 52 ILE HA H 4.372 . . 289 62 52 ILE C C 174.383 . . 290 62 52 ILE CA C 61.528 . . 291 62 52 ILE CB C 39.810 . . 292 62 52 ILE N N 119.472 . . 293 63 53 ARG H H 8.663 . . 294 63 53 ARG HA H 4.562 . . 295 63 53 ARG C C 175.639 . . 296 63 53 ARG CA C 55.218 . . 297 63 53 ARG CB C 32.073 . . 298 63 53 ARG N N 127.929 . . 299 64 54 ILE H H 8.832 . . 300 64 54 ILE HA H 5.040 . . 301 64 54 ILE C C 175.415 . . 302 64 54 ILE CA C 60.720 . . 303 64 54 ILE CB C 40.602 . . 304 64 54 ILE N N 126.657 . . 305 65 55 SER H H 9.160 . . 306 65 55 SER HA H 4.430 . . 307 65 55 SER C C 175.966 . . 308 65 55 SER CA C 57.066 . . 309 65 55 SER CB C 65.663 . . 310 65 55 SER N N 122.756 . . 311 66 56 GLN H H 8.597 . . 312 66 56 GLN HA H 5.366 . . 313 66 56 GLN C C 174.522 . . 314 66 56 GLN CA C 55.215 . . 315 66 56 GLN CB C 31.555 . . 316 66 56 GLN N N 123.412 . . 317 67 57 GLU H H 8.860 . . 318 67 57 GLU HA H 4.671 . . 319 67 57 GLU C C 174.585 . . 320 67 57 GLU CA C 54.807 . . 321 67 57 GLU CB C 33.976 . . 322 67 57 GLU N N 123.885 . . 323 68 58 LYS H H 8.682 . . 324 68 58 LYS HA H 5.059 . . 325 68 58 LYS C C 176.247 . . 326 68 58 LYS CA C 55.753 . . 327 68 58 LYS CB C 33.994 . . 328 68 58 LYS N N 123.754 . . 329 69 59 GLN H H 8.767 . . 330 69 59 GLN HA H 4.514 . . 331 69 59 GLN C C 175.180 . . 332 69 59 GLN CA C 54.607 . . 333 69 59 GLN CB C 30.918 . . 334 69 59 GLN N N 124.272 . . 335 70 60 ASP H H 9.110 . . 336 70 60 ASP HA H 4.206 . . 337 70 60 ASP C C 175.904 . . 338 70 60 ASP CA C 55.943 . . 339 70 60 ASP CB C 39.901 . . 340 70 60 ASP N N 124.703 . . 341 71 61 GLY H H 8.592 . . 342 71 61 GLY HA2 H 3.751 . . 343 71 61 GLY HA3 H 4.035 . . 344 71 61 GLY C C 173.718 . . 345 71 61 GLY CA C 45.668 . . 346 71 61 GLY N N 107.760 . . 347 72 62 MET H H 7.976 . . 348 72 62 MET HA H 4.924 . . 349 72 62 MET C C 174.396 . . 350 72 62 MET CA C 54.697 . . 351 72 62 MET CB C 35.534 . . 352 72 62 MET N N 119.653 . . 353 73 63 ASP H H 8.560 . . 354 73 63 ASP HA H 5.029 . . 355 73 63 ASP C C 174.680 . . 356 73 63 ASP CA C 54.592 . . 357 73 63 ASP CB C 44.002 . . 358 73 63 ASP N N 124.053 . . 359 74 64 VAL H H 8.659 . . 360 74 64 VAL HA H 4.880 . . 361 74 64 VAL C C 174.502 . . 362 74 64 VAL CA C 61.715 . . 363 74 64 VAL CB C 34.985 . . 364 74 64 VAL N N 121.879 . . 365 75 65 LEU H H 9.511 . . 366 75 65 LEU HA H 5.019 . . 367 75 65 LEU C C 173.406 . . 368 75 65 LEU CA C 53.359 . . 369 75 65 LEU CB C 45.737 . . 370 75 65 LEU N N 131.570 . . 371 76 66 GLU H H 9.223 . . 372 76 66 GLU HA H 5.250 . . 373 76 66 GLU C C 174.700 . . 374 76 66 GLU CA C 54.593 . . 375 76 66 GLU CB C 32.782 . . 376 76 66 GLU N N 126.405 . . 377 77 67 LEU H H 9.663 . . 378 77 67 LEU HA H 5.183 . . 379 77 67 LEU C C 175.131 . . 380 77 67 LEU CA C 54.138 . . 381 77 67 LEU CB C 43.811 . . 382 77 67 LEU N N 125.951 . . 383 78 68 ASN H H 9.064 . . 384 78 68 ASN HA H 5.219 . . 385 78 68 ASN C C 174.249 . . 386 78 68 ASN CA C 53.447 . . 387 78 68 ASN CB C 42.380 . . 388 78 68 ASN N N 121.706 . . 389 79 69 ILE H H 9.102 . . 390 79 69 ILE HA H 4.705 . . 391 79 69 ILE C C 175.053 . . 392 79 69 ILE CA C 60.515 . . 393 79 69 ILE CB C 41.153 . . 394 79 69 ILE N N 125.355 . . 395 80 70 THR H H 8.668 . . 396 80 70 THR HA H 4.370 . . 397 80 70 THR C C 173.657 . . 398 80 70 THR CA C 62.565 . . 399 80 70 THR CB C 69.252 . . 400 80 70 THR N N 124.886 . . 401 81 71 LEU H H 8.101 . . 402 81 71 LEU CA C 52.989 . . 403 81 71 LEU CB C 40.414 . . 404 81 71 LEU N N 127.727 . . 405 82 72 PRO HA H 4.358 . . 406 82 72 PRO C C 176.564 . . 407 82 72 PRO CA C 62.922 . . 408 82 72 PRO CB C 32.246 . . 409 83 73 GLU H H 8.598 . . 410 83 73 GLU HA H 4.181 . . 411 83 73 GLU C C 176.688 . . 412 83 73 GLU CA C 56.580 . . 413 83 73 GLU CB C 30.413 . . 414 83 73 GLU N N 121.772 . . 415 84 74 GLN H H 8.647 . . 416 84 74 GLN HA H 4.260 . . 417 84 74 GLN C C 175.783 . . 418 84 74 GLN CA C 55.760 . . 419 84 74 GLN CB C 29.569 . . 420 84 74 GLN N N 123.369 . . 421 85 75 LYS H H 8.451 . . 422 85 75 LYS HA H 4.208 . . 423 85 75 LYS C C 176.371 . . 424 85 75 LYS CA C 56.451 . . 425 85 75 LYS CB C 32.980 . . 426 85 75 LYS N N 123.222 . . 427 86 76 LYS H H 8.361 . . 428 86 76 LYS HA H 4.237 . . 429 86 76 LYS C C 176.376 . . 430 86 76 LYS CA C 56.396 . . 431 86 76 LYS CB C 33.225 . . 432 86 76 LYS N N 123.059 . . 433 87 77 VAL H H 8.212 . . 434 87 77 VAL HA H 3.961 . . 435 87 77 VAL C C 175.912 . . 436 87 77 VAL CA C 62.309 . . 437 87 77 VAL CB C 32.856 . . 438 87 77 VAL N N 122.513 . . 439 88 78 LEU H H 8.327 . . 440 88 78 LEU HA H 4.239 . . 441 88 78 LEU C C 176.964 . . 442 88 78 LEU CA C 55.112 . . 443 88 78 LEU CB C 42.383 . . 444 88 78 LEU N N 126.257 . . 445 89 79 GLU H H 8.295 . . 446 89 79 GLU HA H 4.113 . . 447 89 79 GLU C C 175.972 . . 448 89 79 GLU CA C 56.486 . . 449 89 79 GLU CB C 30.398 . . 450 89 79 GLU N N 121.835 . . 451 90 80 HIS H H 8.311 . . 452 90 80 HIS C C 173.982 . . 453 90 80 HIS CA C 55.973 . . 454 90 80 HIS CB C 30.390 . . 455 90 80 HIS N N 120.200 . . 456 91 81 HIS H H 8.081 . . 457 91 81 HIS CA C 57.405 . . 458 91 81 HIS CB C 30.331 . . 459 91 81 HIS N N 125.456 . . stop_ save_