data_19617 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the Big domain from Leptospira interrogans ; _BMRB_accession_number 19617 _BMRB_flat_file_name bmr19617.str _Entry_type original _Submission_date 2013-11-17 _Accession_date 2013-11-17 _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 Mei Song . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 366 "13C chemical shifts" 248 "15N chemical shifts" 92 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-12-09 original author . stop_ _Original_release_date 2013-12-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of the Big domain from Leptospira interrogans' _Citation_status submitted _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 Mei Song . . stop_ _Journal_abbreviation 'Not known' _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Big domain from Leptospira interrogans' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Big domain from Leptospira interrogans' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9481.341 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MPAALVSISVSPTNSTVAKG LQENFKATGIFTDNSNSDIT DQVTWDSSNTDILSISNASD SHGLASTLNQGNVKVTASIG GIQGSTDFKVTQALEH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 PRO 3 3 ALA 4 4 ALA 5 5 LEU 6 6 VAL 7 7 SER 8 8 ILE 9 9 SER 10 10 VAL 11 11 SER 12 12 PRO 13 13 THR 14 14 ASN 15 15 SER 16 16 THR 17 17 VAL 18 18 ALA 19 19 LYS 20 20 GLY 21 21 LEU 22 22 GLN 23 23 GLU 24 24 ASN 25 25 PHE 26 26 LYS 27 27 ALA 28 28 THR 29 29 GLY 30 30 ILE 31 31 PHE 32 32 THR 33 33 ASP 34 34 ASN 35 35 SER 36 36 ASN 37 37 SER 38 38 ASP 39 39 ILE 40 40 THR 41 41 ASP 42 42 GLN 43 43 VAL 44 44 THR 45 45 TRP 46 46 ASP 47 47 SER 48 48 SER 49 49 ASN 50 50 THR 51 51 ASP 52 52 ILE 53 53 LEU 54 54 SER 55 55 ILE 56 56 SER 57 57 ASN 58 58 ALA 59 59 SER 60 60 ASP 61 61 SER 62 62 HIS 63 63 GLY 64 64 LEU 65 65 ALA 66 66 SER 67 67 THR 68 68 LEU 69 69 ASN 70 70 GLN 71 71 GLY 72 72 ASN 73 73 VAL 74 74 LYS 75 75 VAL 76 76 THR 77 77 ALA 78 78 SER 79 79 ILE 80 80 GLY 81 81 GLY 82 82 ILE 83 83 GLN 84 84 GLY 85 85 SER 86 86 THR 87 87 ASP 88 88 PHE 89 89 LYS 90 90 VAL 91 91 THR 92 92 GLN 93 93 ALA 94 94 LEU 95 95 GLU 96 96 HIS 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 BMRB 25600 entity 100.00 96 100.00 100.00 2.57e-59 BMRB 25819 entity 95.83 92 100.00 100.00 1.10e-55 PDB 2MH4 "Solution Structure Of The Big Domain From Leptospira Interrogans" 95.83 92 100.00 100.00 1.10e-55 PDB 2N7S "Solution Structure Of Leptospiral Liga4 Big Domain" 95.83 92 100.00 100.00 1.10e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity spirochetes 173 Bacteria . Leptospira interrogans 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 'recombinant technology' . Leptospira interrogans . 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 _Isotopic_labeling 'ammonium chloride' 0.5 g/L '[U-99% 15N]' glucose 2.5 g/L '[U-95% 13C]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $entity 0.5 mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _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_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 293 . 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 HNCACB' '3D HBHA(CO)NH' '3D H(CCO)NH' 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 'Big domain from Leptospira interrogans' _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 PRO HA H 4.271 . 1 2 2 2 PRO HB2 H 1.962 . 2 3 2 2 PRO HB3 H 2.325 . 2 4 2 2 PRO HD2 H 3.332 . 2 5 2 2 PRO CA C 61.221 . 1 6 2 2 PRO CB C 31.416 . 1 7 2 2 PRO CG C 25.544 . 1 8 2 2 PRO CD C 48.549 . 1 9 3 3 ALA H H 8.647 . 1 10 3 3 ALA HA H 4.206 . 1 11 3 3 ALA HB H 1.367 . 1 12 3 3 ALA CA C 51.395 . 1 13 3 3 ALA CB C 18.840 . 1 14 3 3 ALA N N 123.801 . 1 15 4 4 ALA H H 8.239 . 1 16 4 4 ALA HA H 4.679 . 1 17 4 4 ALA HB H 1.405 . 1 18 4 4 ALA CA C 50.022 . 1 19 4 4 ALA CB C 19.897 . 1 20 4 4 ALA N N 124.058 . 1 21 5 5 LEU H H 8.560 . 1 22 5 5 LEU HA H 3.372 . 1 23 5 5 LEU HB2 H 1.476 . 2 24 5 5 LEU HB3 H 1.100 . 2 25 5 5 LEU HD1 H 0.454 . 2 26 5 5 LEU HD2 H 0.142 . 2 27 5 5 LEU CA C 55.008 . 1 28 5 5 LEU CB C 41.242 . 1 29 5 5 LEU CG C 25.759 . 1 30 5 5 LEU CD2 C 22.343 . 2 31 5 5 LEU N N 124.019 . 1 32 6 6 VAL H H 9.119 . 1 33 6 6 VAL HA H 4.101 . 1 34 6 6 VAL HB H 1.742 . 1 35 6 6 VAL HG1 H 0.800 . 2 36 6 6 VAL CA C 62.340 . 1 37 6 6 VAL CB C 32.948 . 1 38 6 6 VAL CG1 C 20.334 . 2 39 6 6 VAL N N 123.358 . 1 40 7 7 SER H H 7.680 . 1 41 7 7 SER HA H 4.445 . 1 42 7 7 SER HB2 H 3.756 . 2 43 7 7 SER HB3 H 3.655 . 2 44 7 7 SER CA C 56.349 . 1 45 7 7 SER CB C 64.361 . 1 46 7 7 SER N N 112.139 . 1 47 8 8 ILE H H 8.354 . 1 48 8 8 ILE HA H 4.681 . 1 49 8 8 ILE HB H 1.068 . 1 50 8 8 ILE HG2 H 0.426 . 1 51 8 8 ILE CA C 59.146 . 1 52 8 8 ILE CB C 41.674 . 1 53 8 8 ILE CG1 C 26.840 . 1 54 8 8 ILE CG2 C 16.818 . 1 55 8 8 ILE CD1 C 13.267 . 1 56 8 8 ILE N N 118.677 . 1 57 9 9 SER H H 9.028 . 1 58 9 9 SER HA H 4.859 . 1 59 9 9 SER HB2 H 3.730 . 2 60 9 9 SER CA C 55.381 . 1 61 9 9 SER CB C 64.243 . 1 62 9 9 SER N N 121.319 . 1 63 10 10 VAL H H 8.911 . 1 64 10 10 VAL HA H 5.051 . 1 65 10 10 VAL HB H 1.690 . 1 66 10 10 VAL HG1 H 1.190 . 2 67 10 10 VAL HG2 H 0.776 . 2 68 10 10 VAL CA C 60.912 . 1 69 10 10 VAL CB C 33.387 . 1 70 10 10 VAL CG1 C 21.424 . 2 71 10 10 VAL N N 127.508 . 1 72 11 11 SER H H 9.205 . 1 73 11 11 SER CB C 64.373 . 1 74 11 11 SER N N 121.861 . 1 75 12 12 PRO HA H 4.710 . 1 76 12 12 PRO HB2 H 2.024 . 2 77 12 12 PRO HB3 H 2.360 . 2 78 12 12 PRO HG2 H 1.563 . 2 79 12 12 PRO HD2 H 3.109 . 2 80 12 12 PRO HD3 H 2.953 . 2 81 12 12 PRO CA C 60.899 . 1 82 12 12 PRO CB C 34.089 . 1 83 12 12 PRO CD C 49.649 . 1 84 13 13 THR H H 8.679 . 1 85 13 13 THR HA H 4.766 . 1 86 13 13 THR HB H 4.094 . 1 87 13 13 THR HG2 H 1.364 . 1 88 13 13 THR CA C 60.153 . 1 89 13 13 THR CB C 69.426 . 1 90 13 13 THR CG2 C 21.271 . 1 91 13 13 THR N N 116.138 . 1 92 14 14 ASN H H 8.710 . 1 93 14 14 ASN HA H 4.697 . 1 94 14 14 ASN HB2 H 2.990 . 2 95 14 14 ASN HB3 H 2.732 . 2 96 14 14 ASN CA C 53.128 . 1 97 14 14 ASN CB C 36.593 . 1 98 14 14 ASN N N 124.457 . 1 99 15 15 SER H H 9.127 . 1 100 15 15 SER HA H 4.651 . 1 101 15 15 SER HB2 H 3.950 . 2 102 15 15 SER HB3 H 3.642 . 2 103 15 15 SER CA C 55.644 . 1 104 15 15 SER CB C 63.953 . 1 105 15 15 SER N N 113.672 . 1 106 16 16 THR H H 7.962 . 1 107 16 16 THR HA H 4.975 . 1 108 16 16 THR HB H 3.817 . 1 109 16 16 THR HG2 H 0.950 . 1 110 16 16 THR CA C 58.445 . 1 111 16 16 THR CB C 70.534 . 1 112 16 16 THR CG2 C 19.693 . 1 113 16 16 THR N N 113.578 . 1 114 17 17 VAL H H 7.969 . 1 115 17 17 VAL HA H 4.322 . 1 116 17 17 VAL HB H 2.099 . 1 117 17 17 VAL HG1 H 0.987 . 2 118 17 17 VAL CA C 59.937 . 1 119 17 17 VAL CB C 35.404 . 1 120 17 17 VAL CG1 C 21.385 . 2 121 17 17 VAL N N 121.480 . 1 122 18 18 ALA H H 7.756 . 1 123 18 18 ALA HA H 4.175 . 1 124 18 18 ALA HB H 1.243 . 1 125 18 18 ALA CA C 50.963 . 1 126 18 18 ALA CB C 18.922 . 1 127 18 18 ALA N N 126.013 . 1 128 19 19 LYS H H 7.892 . 1 129 19 19 LYS HA H 3.489 . 1 130 19 19 LYS HB3 H 1.587 . 2 131 19 19 LYS HG2 H 1.038 . 2 132 19 19 LYS HE2 H 2.977 . 2 133 19 19 LYS CA C 57.772 . 1 134 19 19 LYS CB C 31.602 . 1 135 19 19 LYS CG C 23.547 . 1 136 19 19 LYS CD C 29.252 . 1 137 19 19 LYS CE C 41.079 . 1 138 19 19 LYS N N 119.740 . 1 139 20 20 GLY H H 8.615 . 1 140 20 20 GLY HA2 H 4.407 . 2 141 20 20 GLY HA3 H 3.582 . 2 142 20 20 GLY CA C 43.763 . 1 143 20 20 GLY N N 116.706 . 1 144 21 21 LEU H H 8.013 . 1 145 21 21 LEU HA H 4.590 . 1 146 21 21 LEU HB3 H 1.566 . 2 147 21 21 LEU HD1 H 0.855 . 2 148 21 21 LEU CA C 53.365 . 1 149 21 21 LEU CB C 40.962 . 1 150 21 21 LEU CG C 26.550 . 1 151 21 21 LEU CD1 C 24.743 . 2 152 21 21 LEU CD2 C 21.897 . 2 153 21 21 LEU N N 123.004 . 1 154 22 22 GLN H H 8.223 . 1 155 22 22 GLN HA H 5.126 . 1 156 22 22 GLN HB2 H 1.894 . 2 157 22 22 GLN HG2 H 2.380 . 2 158 22 22 GLN CA C 53.669 . 1 159 22 22 GLN CB C 30.914 . 1 160 22 22 GLN CG C 34.355 . 1 161 22 22 GLN N N 117.502 . 1 162 23 23 GLU H H 8.188 . 1 163 23 23 GLU HA H 4.562 . 1 164 23 23 GLU HB2 H 1.681 . 2 165 23 23 GLU CA C 52.867 . 1 166 23 23 GLU CB C 32.874 . 1 167 23 23 GLU N N 118.123 . 1 168 24 24 ASN H H 9.391 . 1 169 24 24 ASN HA H 4.777 . 1 170 24 24 ASN HB3 H 2.287 . 2 171 24 24 ASN CA C 52.511 . 1 172 24 24 ASN CB C 39.746 . 1 173 24 24 ASN N N 125.843 . 1 174 25 25 PHE H H 8.059 . 1 175 25 25 PHE HA H 4.650 . 1 176 25 25 PHE HB2 H 2.278 . 2 177 25 25 PHE HB3 H 1.627 . 2 178 25 25 PHE CA C 57.123 . 1 179 25 25 PHE CB C 39.059 . 1 180 25 25 PHE N N 122.822 . 1 181 26 26 LYS H H 9.255 . 1 182 26 26 LYS HA H 5.244 . 1 183 26 26 LYS HB2 H 1.594 . 2 184 26 26 LYS HE2 H 2.856 . 2 185 26 26 LYS HE3 H 2.750 . 2 186 26 26 LYS CA C 52.976 . 1 187 26 26 LYS CB C 34.661 . 1 188 26 26 LYS CG C 23.778 . 1 189 26 26 LYS CD C 28.089 . 1 190 26 26 LYS CE C 41.234 . 1 191 26 26 LYS N N 119.114 . 1 192 27 27 ALA H H 9.119 . 1 193 27 27 ALA HA H 5.263 . 1 194 27 27 ALA HB H 0.926 . 1 195 27 27 ALA CA C 48.817 . 1 196 27 27 ALA CB C 21.160 . 1 197 27 27 ALA N N 125.586 . 1 198 28 28 THR H H 9.061 . 1 199 28 28 THR HA H 4.843 . 1 200 28 28 THR HG2 H 1.093 . 1 201 28 28 THR CA C 60.566 . 1 202 28 28 THR CB C 69.478 . 1 203 28 28 THR CG2 C 20.296 . 1 204 28 28 THR N N 120.628 . 1 205 29 29 GLY H H 9.663 . 1 206 29 29 GLY HA2 H 4.193 . 2 207 29 29 GLY HA3 H 3.820 . 2 208 29 29 GLY CA C 44.316 . 1 209 29 29 GLY N N 115.787 . 1 210 30 30 ILE H H 7.914 . 1 211 30 30 ILE HA H 4.781 . 1 212 30 30 ILE HB H 1.724 . 1 213 30 30 ILE HG12 H 1.292 . 2 214 30 30 ILE HG2 H 1.062 . 1 215 30 30 ILE HG2 H 0.856 . 1 216 30 30 ILE HD1 H 0.686 . 1 217 30 30 ILE CA C 59.388 . 1 218 30 30 ILE CB C 36.883 . 1 219 30 30 ILE CG1 C 27.294 . 1 220 30 30 ILE CG2 C 17.181 . 1 221 30 30 ILE CD1 C 12.365 . 1 222 30 30 ILE N N 123.084 . 1 223 31 31 PHE H H 8.316 . 1 224 31 31 PHE HA H 5.370 . 1 225 31 31 PHE HB2 H 3.109 . 2 226 31 31 PHE HB3 H 2.807 . 2 227 31 31 PHE CA C 56.487 . 1 228 31 31 PHE CB C 41.153 . 1 229 31 31 PHE N N 125.209 . 1 230 32 32 THR H H 9.335 . 1 231 32 32 THR HA H 4.409 . 1 232 32 32 THR HB H 3.967 . 1 233 32 32 THR HG2 H 1.334 . 1 234 32 32 THR CA C 64.157 . 1 235 32 32 THR CB C 68.540 . 1 236 32 32 THR CG2 C 23.066 . 1 237 32 32 THR N N 113.843 . 1 238 33 33 ASP H H 7.689 . 1 239 33 33 ASP HA H 4.622 . 1 240 33 33 ASP HB2 H 3.062 . 2 241 33 33 ASP HB3 H 2.490 . 2 242 33 33 ASP CA C 51.963 . 1 243 33 33 ASP CB C 38.494 . 1 244 33 33 ASP N N 118.799 . 1 245 34 34 ASN H H 8.370 . 1 246 34 34 ASN HA H 4.350 . 1 247 34 34 ASN HB2 H 3.080 . 2 248 34 34 ASN CA C 54.346 . 1 249 34 34 ASN CB C 36.490 . 1 250 34 34 ASN N N 112.999 . 1 251 35 35 SER H H 7.990 . 1 252 35 35 SER HA H 4.410 . 1 253 35 35 SER HB2 H 3.892 . 2 254 35 35 SER HB3 H 3.775 . 2 255 35 35 SER CA C 57.882 . 1 256 35 35 SER CB C 63.770 . 1 257 35 35 SER N N 115.544 . 1 258 36 36 ASN H H 8.518 . 1 259 36 36 ASN CA C 50.674 . 1 260 36 36 ASN CB C 41.799 . 1 261 36 36 ASN N N 116.055 . 1 262 37 37 SER H H 8.667 . 1 263 37 37 SER HA H 4.719 . 1 264 37 37 SER HB2 H 3.704 . 2 265 37 37 SER HB3 H 3.399 . 2 266 37 37 SER CA C 56.801 . 1 267 37 37 SER CB C 64.872 . 1 268 37 37 SER N N 113.193 . 1 269 38 38 ASP H H 8.849 . 1 270 38 38 ASP HA H 4.982 . 1 271 38 38 ASP HB2 H 2.936 . 2 272 38 38 ASP HB3 H 2.678 . 2 273 38 38 ASP CA C 54.201 . 1 274 38 38 ASP CB C 39.929 . 1 275 38 38 ASP N N 123.964 . 1 276 39 39 ILE H H 8.816 . 1 277 39 39 ILE HA H 4.876 . 1 278 39 39 ILE HB H 2.098 . 1 279 39 39 ILE HG12 H 0.897 . 2 280 39 39 ILE HD1 H 0.462 . 1 281 39 39 ILE CA C 59.707 . 1 282 39 39 ILE CB C 37.086 . 1 283 39 39 ILE CG2 C 15.760 . 1 284 39 39 ILE CD1 C 14.096 . 1 285 39 39 ILE N N 121.214 . 1 286 40 40 THR H H 8.679 . 1 287 40 40 THR HA H 4.289 . 1 288 40 40 THR HB H 3.884 . 1 289 40 40 THR HG2 H 1.578 . 1 290 40 40 THR CB C 68.527 . 1 291 40 40 THR N N 122.861 . 1 292 41 41 ASP H H 8.539 . 1 293 41 41 ASP HA H 3.697 . 1 294 41 41 ASP HB2 H 2.344 . 2 295 41 41 ASP CA C 53.478 . 1 296 41 41 ASP CB C 38.718 . 1 297 41 41 ASP N N 114.076 . 1 298 42 42 GLN H H 7.718 . 1 299 42 42 GLN HA H 4.146 . 1 300 42 42 GLN HB3 H 1.776 . 2 301 42 42 GLN HG2 H 2.231 . 2 302 42 42 GLN HG3 H 2.119 . 2 303 42 42 GLN CA C 55.536 . 1 304 42 42 GLN CB C 30.216 . 1 305 42 42 GLN CG C 33.253 . 1 306 42 42 GLN N N 117.086 . 1 307 43 43 VAL H H 6.902 . 1 308 43 43 VAL HA H 4.091 . 1 309 43 43 VAL HB H 1.430 . 1 310 43 43 VAL HG2 H 0.435 . 2 311 43 43 VAL CA C 58.840 . 1 312 43 43 VAL CB C 31.273 . 1 313 43 43 VAL CG1 C 20.364 . 2 314 43 43 VAL N N 109.916 . 1 315 44 44 THR H H 8.787 . 1 316 44 44 THR HA H 4.311 . 1 317 44 44 THR HB H 3.810 . 1 318 44 44 THR HG2 H 1.098 . 1 319 44 44 THR CA C 61.651 . 1 320 44 44 THR CB C 68.890 . 1 321 44 44 THR CG2 C 20.626 . 1 322 44 44 THR N N 116.270 . 1 323 45 45 TRP H H 10.351 . 1 324 45 45 TRP HA H 5.246 . 1 325 45 45 TRP HB2 H 2.862 . 2 326 45 45 TRP HB3 H 2.862 . 2 327 45 45 TRP CA C 55.387 . 1 328 45 45 TRP CB C 30.077 . 1 329 45 45 TRP N N 132.099 . 1 330 46 46 ASP H H 9.471 . 1 331 46 46 ASP HA H 4.859 . 1 332 46 46 ASP HB2 H 2.390 . 2 333 46 46 ASP CA C 52.797 . 1 334 46 46 ASP CB C 45.075 . 1 335 46 46 ASP N N 121.897 . 1 336 47 47 SER H H 8.502 . 1 337 47 47 SER HA H 5.044 . 1 338 47 47 SER HB2 H 3.613 . 2 339 47 47 SER CA C 53.059 . 1 340 47 47 SER CB C 64.880 . 1 341 47 47 SER N N 113.805 . 1 342 48 48 SER H H 8.518 . 1 343 48 48 SER HA H 4.281 . 1 344 48 48 SER HB2 H 3.935 . 2 345 48 48 SER CA C 59.404 . 1 346 48 48 SER CB C 62.026 . 1 347 48 48 SER N N 119.614 . 1 348 49 49 ASN H H 7.816 . 1 349 49 49 ASN HA H 4.895 . 1 350 49 49 ASN HB2 H 2.903 . 2 351 49 49 ASN HB3 H 2.696 . 2 352 49 49 ASN CA C 52.841 . 1 353 49 49 ASN CB C 37.720 . 1 354 49 49 ASN N N 118.260 . 1 355 50 50 THR H H 9.048 . 1 356 50 50 THR HA H 4.567 . 1 357 50 50 THR HB H 4.125 . 1 358 50 50 THR HG2 H 1.419 . 1 359 50 50 THR CA C 62.137 . 1 360 50 50 THR CB C 67.100 . 1 361 50 50 THR CG2 C 21.071 . 1 362 50 50 THR N N 119.289 . 1 363 51 51 ASP H H 8.251 . 1 364 51 51 ASP HA H 4.577 . 1 365 51 51 ASP HB2 H 2.897 . 2 366 51 51 ASP HB3 H 2.689 . 2 367 51 51 ASP CA C 54.690 . 1 368 51 51 ASP CB C 39.658 . 1 369 51 51 ASP N N 118.825 . 1 370 52 52 ILE H H 7.169 . 1 371 52 52 ILE HA H 3.926 . 1 372 52 52 ILE HB H 1.540 . 1 373 52 52 ILE HG2 H 0.759 . 1 374 52 52 ILE CA C 61.681 . 1 375 52 52 ILE CB C 38.896 . 1 376 52 52 ILE CG1 C 27.043 . 1 377 52 52 ILE CG2 C 15.701 . 1 378 52 52 ILE CD1 C 13.094 . 1 379 52 52 ILE N N 118.410 . 1 380 53 53 LEU H H 7.876 . 1 381 53 53 LEU HA H 5.022 . 1 382 53 53 LEU HB2 H 1.526 . 2 383 53 53 LEU HB3 H 1.415 . 2 384 53 53 LEU HD1 H 0.595 . 2 385 53 53 LEU HD2 H 0.412 . 2 386 53 53 LEU CA C 53.281 . 1 387 53 53 LEU CB C 46.405 . 1 388 53 53 LEU CG C 25.729 . 1 389 53 53 LEU N N 120.129 . 1 390 54 54 SER H H 8.650 . 1 391 54 54 SER HA H 4.954 . 1 392 54 54 SER HB2 H 3.887 . 2 393 54 54 SER HB3 H 3.666 . 2 394 54 54 SER CA C 54.724 . 1 395 54 54 SER CB C 64.417 . 1 396 54 54 SER N N 122.249 . 1 397 55 55 ILE H H 9.081 . 1 398 55 55 ILE HA H 4.902 . 1 399 55 55 ILE HB H 1.085 . 1 400 55 55 ILE HG2 H 0.576 . 1 401 55 55 ILE HD1 H 0.233 . 1 402 55 55 ILE CA C 58.868 . 1 403 55 55 ILE CB C 41.418 . 1 404 55 55 ILE CG1 C 27.454 . 1 405 55 55 ILE CD1 C 13.658 . 1 406 55 55 ILE N N 123.973 . 1 407 56 56 SER H H 7.905 . 1 408 56 56 SER HA H 4.384 . 1 409 56 56 SER HB2 H 3.758 . 2 410 56 56 SER CA C 56.626 . 1 411 56 56 SER CB C 63.106 . 1 412 56 56 SER N N 119.541 . 1 413 57 57 ASN H H 8.945 . 1 414 57 57 ASN HA H 5.016 . 1 415 57 57 ASN HB2 H 3.328 . 2 416 57 57 ASN HB3 H 2.506 . 2 417 57 57 ASN CA C 52.469 . 1 418 57 57 ASN CB C 40.090 . 1 419 57 57 ASN N N 124.208 . 1 420 58 58 ALA H H 8.150 . 1 421 58 58 ALA HA H 4.134 . 1 422 58 58 ALA HB H 1.307 . 1 423 58 58 ALA CA C 51.287 . 1 424 58 58 ALA CB C 18.354 . 1 425 58 58 ALA N N 124.301 . 1 426 59 59 SER H H 8.377 . 1 427 59 59 SER HA H 4.706 . 1 428 59 59 SER HB2 H 3.909 . 2 429 59 59 SER CA C 60.003 . 1 430 59 59 SER CB C 62.574 . 1 431 59 59 SER N N 113.293 . 1 432 60 60 ASP H H 8.310 . 1 433 60 60 ASP HA H 4.671 . 1 434 60 60 ASP HB2 H 2.858 . 2 435 60 60 ASP HB3 H 2.652 . 2 436 60 60 ASP CA C 52.759 . 1 437 60 60 ASP CB C 39.712 . 1 438 60 60 ASP N N 116.272 . 1 439 61 61 SER H H 7.588 . 1 440 61 61 SER HA H 4.630 . 1 441 61 61 SER HB2 H 4.011 . 2 442 61 61 SER HB3 H 3.537 . 2 443 61 61 SER CA C 56.180 . 1 444 61 61 SER CB C 61.843 . 1 445 61 61 SER N N 112.651 . 1 446 62 62 HIS H H 8.030 . 1 447 62 62 HIS HA H 4.046 . 1 448 62 62 HIS HB2 H 3.636 . 2 449 62 62 HIS HB3 H 3.391 . 2 450 62 62 HIS CA C 56.919 . 1 451 62 62 HIS CB C 27.524 . 1 452 62 62 HIS N N 119.790 . 1 453 63 63 GLY H H 8.733 . 1 454 63 63 GLY HA2 H 3.247 . 2 455 63 63 GLY CA C 43.653 . 1 456 63 63 GLY N N 113.297 . 1 457 64 64 LEU H H 7.680 . 1 458 64 64 LEU HA H 4.386 . 1 459 64 64 LEU HB2 H 1.919 . 2 460 64 64 LEU HB3 H 1.217 . 2 461 64 64 LEU HD1 H 0.817 . 2 462 64 64 LEU HD2 H 0.669 . 2 463 64 64 LEU CA C 54.893 . 1 464 64 64 LEU CB C 41.463 . 1 465 64 64 LEU CG C 25.281 . 1 466 64 64 LEU CD2 C 21.974 . 2 467 64 64 LEU N N 120.663 . 1 468 65 65 ALA H H 9.874 . 1 469 65 65 ALA HA H 5.402 . 1 470 65 65 ALA HB H 1.256 . 1 471 65 65 ALA CA C 49.267 . 1 472 65 65 ALA CB C 21.555 . 1 473 66 66 SER H H 8.938 . 1 474 66 66 SER HA H 4.906 . 1 475 66 66 SER HB2 H 3.776 . 2 476 66 66 SER HB3 H 3.626 . 2 477 66 66 SER CA C 56.645 . 1 478 66 66 SER CB C 63.823 . 1 479 66 66 SER N N 115.950 . 1 480 67 67 THR H H 8.257 . 1 481 67 67 THR HA H 4.649 . 1 482 67 67 THR HB H 4.238 . 1 483 67 67 THR HG2 H 1.215 . 1 484 67 67 THR CA C 59.216 . 1 485 67 67 THR CB C 69.006 . 1 486 67 67 THR CG2 C 21.646 . 1 487 67 67 THR N N 113.595 . 1 488 68 68 LEU H H 8.616 . 1 489 68 68 LEU HA H 4.362 . 1 490 68 68 LEU HB2 H 1.447 . 2 491 68 68 LEU HD1 H 0.748 . 2 492 68 68 LEU CA C 55.112 . 1 493 68 68 LEU CB C 42.915 . 1 494 68 68 LEU CG C 26.431 . 1 495 68 68 LEU CD1 C 24.311 . 2 496 68 68 LEU CD2 C 22.583 . 2 497 68 68 LEU N N 124.152 . 1 498 69 69 ASN H H 7.965 . 1 499 69 69 ASN HA H 4.660 . 1 500 69 69 ASN HB2 H 2.695 . 2 501 69 69 ASN HB3 H 2.620 . 2 502 69 69 ASN CA C 51.456 . 1 503 69 69 ASN CB C 42.306 . 1 504 69 69 ASN N N 115.820 . 1 505 70 70 GLN H H 8.287 . 1 506 70 70 GLN HA H 3.926 . 1 507 70 70 GLN HB2 H 1.905 . 2 508 70 70 GLN HG2 H 2.208 . 2 509 70 70 GLN CA C 55.237 . 1 510 70 70 GLN CB C 29.006 . 1 511 70 70 GLN CG C 33.233 . 1 512 70 70 GLN N N 114.562 . 1 513 71 71 GLY H H 8.520 . 1 514 71 71 GLY HA2 H 4.513 . 2 515 71 71 GLY HA3 H 3.764 . 2 516 71 71 GLY CA C 43.686 . 1 517 71 71 GLY N N 108.005 . 1 518 72 72 ASN H H 8.420 . 1 519 72 72 ASN HA H 5.473 . 1 520 72 72 ASN HB2 H 2.752 . 2 521 72 72 ASN HB3 H 2.604 . 2 522 72 72 ASN CA C 51.691 . 1 523 72 72 ASN CB C 39.896 . 1 524 72 72 ASN N N 117.787 . 1 525 73 73 VAL H H 8.990 . 1 526 73 73 VAL HA H 4.527 . 1 527 73 73 VAL HB H 2.217 . 1 528 73 73 VAL HG2 H 0.996 . 2 529 73 73 VAL CA C 58.975 . 1 530 73 73 VAL CB C 35.179 . 1 531 73 73 VAL CG1 C 21.869 . 2 532 73 73 VAL CG2 C 20.487 . 2 533 73 73 VAL N N 115.846 . 1 534 74 74 LYS H H 8.715 . 1 535 74 74 LYS HA H 5.154 . 1 536 74 74 LYS HB2 H 1.587 . 2 537 74 74 LYS HD2 H 1.387 . 2 538 74 74 LYS HD3 H 1.324 . 2 539 74 74 LYS HE2 H 2.872 . 2 540 74 74 LYS HE3 H 2.686 . 2 541 74 74 LYS CA C 53.881 . 1 542 74 74 LYS CB C 33.597 . 1 543 74 74 LYS CG C 23.774 . 1 544 74 74 LYS CD C 27.941 . 1 545 74 74 LYS CE C 40.785 . 1 546 74 74 LYS N N 123.195 . 1 547 75 75 VAL H H 8.975 . 1 548 75 75 VAL HA H 4.543 . 1 549 75 75 VAL HB H 1.307 . 1 550 75 75 VAL HG2 H 0.167 . 2 551 75 75 VAL CA C 60.816 . 1 552 75 75 VAL CB C 32.483 . 1 553 75 75 VAL CG2 C 20.036 . 2 554 75 75 VAL N N 129.521 . 1 555 76 76 THR H H 8.650 . 1 556 76 76 THR HA H 5.067 . 1 557 76 76 THR HB H 3.790 . 1 558 76 76 THR HG2 H 0.958 . 1 559 76 76 THR CA C 59.783 . 1 560 76 76 THR CB C 70.733 . 1 561 76 76 THR CG2 C 20.485 . 1 562 76 76 THR N N 120.544 . 1 563 77 77 ALA H H 8.674 . 1 564 77 77 ALA HA H 4.380 . 1 565 77 77 ALA CA C 48.430 . 1 566 77 77 ALA CB C 20.544 . 1 567 77 77 ALA N N 126.453 . 1 568 78 78 SER H H 8.116 . 1 569 78 78 SER HA H 5.377 . 1 570 78 78 SER HB2 H 3.597 . 2 571 78 78 SER HB3 H 3.490 . 2 572 78 78 SER CA C 56.077 . 1 573 78 78 SER CB C 65.730 . 1 574 78 78 SER N N 113.566 . 1 575 79 79 ILE H H 8.446 . 1 576 79 79 ILE HA H 4.148 . 1 577 79 79 ILE HB H 1.654 . 1 578 79 79 ILE HG12 H 1.388 . 2 579 79 79 ILE HG2 H 0.924 . 1 580 79 79 ILE HD1 H 0.664 . 1 581 79 79 ILE CA C 61.124 . 1 582 79 79 ILE CB C 38.809 . 1 583 79 79 ILE CG1 C 27.941 . 1 584 79 79 ILE CG2 C 15.462 . 1 585 79 79 ILE CD1 C 13.324 . 1 586 79 79 ILE N N 121.070 . 1 587 80 80 GLY H H 8.899 . 1 588 80 80 GLY HA2 H 3.776 . 2 589 80 80 GLY HA3 H 3.776 . 2 590 80 80 GLY CA C 46.006 . 1 591 80 80 GLY N N 117.155 . 1 592 81 81 GLY H H 8.742 . 1 593 81 81 GLY HA2 H 4.610 . 2 594 81 81 GLY HA3 H 2.930 . 2 595 81 81 GLY CA C 44.378 . 1 596 81 81 GLY N N 110.715 . 1 597 82 82 ILE H H 8.188 . 1 598 82 82 ILE HA H 4.202 . 1 599 82 82 ILE HB H 1.817 . 1 600 82 82 ILE HG12 H 1.232 . 2 601 82 82 ILE HG13 H 1.244 . 2 602 82 82 ILE HG2 H 1.074 . 1 603 82 82 ILE HD1 H 0.576 . 1 604 82 82 ILE CA C 59.033 . 1 605 82 82 ILE CB C 36.777 . 1 606 82 82 ILE CG1 C 26.508 . 1 607 82 82 ILE CG2 C 16.608 . 1 608 82 82 ILE N N 124.113 . 1 609 83 83 GLN H H 8.423 . 1 610 83 83 GLN HA H 5.396 . 1 611 83 83 GLN HB2 H 1.730 . 2 612 83 83 GLN HB3 H 2.052 . 2 613 83 83 GLN CA C 53.020 . 1 614 83 83 GLN CB C 32.515 . 1 615 83 83 GLN N N 122.453 . 1 616 84 84 GLY H H 8.931 . 1 617 84 84 GLY HA2 H 4.653 . 2 618 84 84 GLY HA3 H 3.567 . 2 619 84 84 GLY CA C 43.698 . 1 620 84 84 GLY N N 111.436 . 1 621 85 85 SER H H 8.710 . 1 622 85 85 SER HB2 H 3.748 . 2 623 85 85 SER HB3 H 3.748 . 2 624 85 85 SER CA C 56.264 . 1 625 85 85 SER CB C 66.946 . 1 626 85 85 SER N N 113.877 . 1 627 86 86 THR H H 8.854 . 1 628 86 86 THR HA H 4.772 . 1 629 86 86 THR HB H 4.135 . 1 630 86 86 THR HG2 H 1.286 . 1 631 86 86 THR CA C 60.313 . 1 632 86 86 THR CB C 69.852 . 1 633 86 86 THR CG2 C 18.125 . 1 634 86 86 THR N N 115.389 . 1 635 87 87 ASP H H 7.953 . 1 636 87 87 ASP HA H 5.438 . 1 637 87 87 ASP HB2 H 2.703 . 2 638 87 87 ASP CA C 53.796 . 1 639 87 87 ASP CB C 42.010 . 1 640 87 87 ASP N N 124.622 . 1 641 88 88 PHE H H 9.094 . 1 642 88 88 PHE HA H 4.933 . 1 643 88 88 PHE HB2 H 2.901 . 2 644 88 88 PHE HB3 H 2.662 . 2 645 88 88 PHE CA C 56.968 . 1 646 88 88 PHE CB C 42.884 . 1 647 88 88 PHE N N 123.577 . 1 648 89 89 LYS H H 7.269 . 1 649 89 89 LYS HA H 5.037 . 1 650 89 89 LYS HB2 H 1.539 . 2 651 89 89 LYS HG3 H 0.974 . 2 652 89 89 LYS HD2 H 1.269 . 2 653 89 89 LYS HE2 H 2.794 . 2 654 89 89 LYS CA C 53.889 . 1 655 89 89 LYS CB C 34.669 . 1 656 89 89 LYS CG C 23.890 . 1 657 89 89 LYS CD C 28.369 . 1 658 89 89 LYS CE C 40.775 . 1 659 89 89 LYS N N 126.966 . 1 660 90 90 VAL H H 9.086 . 1 661 90 90 VAL HA H 5.008 . 1 662 90 90 VAL HB H 2.421 . 1 663 90 90 VAL HG2 H 0.943 . 2 664 90 90 VAL CA C 59.547 . 1 665 90 90 VAL CB C 30.948 . 1 666 90 90 VAL CG2 C 21.137 . 2 667 90 90 VAL N N 126.146 . 1 668 91 91 THR H H 8.757 . 1 669 91 91 THR HA H 4.568 . 1 670 91 91 THR HB H 4.393 . 1 671 91 91 THR HG2 H 0.959 . 1 672 91 91 THR CA C 59.348 . 1 673 91 91 THR CB C 68.970 . 1 674 91 91 THR CG2 C 20.627 . 1 675 91 91 THR N N 120.506 . 1 676 92 92 GLN H H 8.380 . 1 677 92 92 GLN HA H 4.102 . 1 678 92 92 GLN HB2 H 1.984 . 2 679 92 92 GLN HG2 H 2.354 . 2 680 92 92 GLN CA C 55.464 . 1 681 92 92 GLN CB C 28.554 . 1 682 92 92 GLN CG C 32.336 . 1 683 92 92 GLN N N 118.556 . 1 684 93 93 ALA H H 8.541 . 1 685 93 93 ALA HA H 4.301 . 1 686 93 93 ALA HB H 1.344 . 1 687 93 93 ALA CA C 51.518 . 1 688 93 93 ALA CB C 18.674 . 1 689 93 93 ALA N N 124.950 . 1 690 94 94 LEU H H 8.490 . 1 691 94 94 LEU HA H 4.204 . 1 692 94 94 LEU HB2 H 1.510 . 2 693 94 94 LEU HB3 H 1.383 . 2 694 94 94 LEU HD1 H 0.802 . 2 695 94 94 LEU CA C 54.043 . 1 696 94 94 LEU CB C 41.232 . 1 697 94 94 LEU CG C 25.775 . 1 698 94 94 LEU CD1 C 24.193 . 2 699 94 94 LEU CD2 C 22.221 . 2 700 94 94 LEU N N 122.217 . 1 701 95 95 GLU H H 8.359 . 1 702 95 95 GLU CA C 55.177 . 1 703 95 95 GLU CB C 29.371 . 1 704 95 95 GLU N N 121.722 . 1 705 96 96 HIS H H 8.413 . 1 706 96 96 HIS N N 120.269 . 1 stop_ save_