data_25819 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Leptospiral LigA4 Big Domain ; _BMRB_accession_number 25819 _BMRB_flat_file_name bmr25819.str _Entry_type original _Submission_date 2015-10-19 _Accession_date 2015-10-19 _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" 372 "13C chemical shifts" 233 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-22 update BMRB 'update entry citation' 2015-10-19 original author 'original release' stop_ _Original_release_date 2015-10-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution Structure of Leptospiral LigA4 Big Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26449456 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mei Song . . 2 Zhang Jiahai . . 3 Zhang Xuecheng . . 4 Tu Xiaoming . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 467 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 288 _Page_last 292 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Leptospiral LigA4 Big Domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; MPAALVSISVSPTNSTVAKG LQENFKATGIFTDNSNSDIT DQVTWDSSNTDILSISNASD SHGLASTLNQGNVKVTASIG GIQGSTDFKVTQ ; loop_ _Residue_seq_code _Residue_label 1 MET 2 PRO 3 ALA 4 ALA 5 LEU 6 VAL 7 SER 8 ILE 9 SER 10 VAL 11 SER 12 PRO 13 THR 14 ASN 15 SER 16 THR 17 VAL 18 ALA 19 LYS 20 GLY 21 LEU 22 GLN 23 GLU 24 ASN 25 PHE 26 LYS 27 ALA 28 THR 29 GLY 30 ILE 31 PHE 32 THR 33 ASP 34 ASN 35 SER 36 ASN 37 SER 38 ASP 39 ILE 40 THR 41 ASP 42 GLN 43 VAL 44 THR 45 TRP 46 ASP 47 SER 48 SER 49 ASN 50 THR 51 ASP 52 ILE 53 LEU 54 SER 55 ILE 56 SER 57 ASN 58 ALA 59 SER 60 ASP 61 SER 62 HIS 63 GLY 64 LEU 65 ALA 66 SER 67 THR 68 LEU 69 ASN 70 GLN 71 GLY 72 ASN 73 VAL 74 LYS 75 VAL 76 THR 77 ALA 78 SER 79 ILE 80 GLY 81 GLY 82 ILE 83 GLN 84 GLY 85 SER 86 THR 87 ASP 88 PHE 89 LYS 90 VAL 91 THR 92 GLN 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 $entity Leptospira 171 Bacteria . Leptospira . 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' . Escherichia coli . pet22 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 $entity 0.5 mM '[U-13C; U-15N]' 'sodium chloride' 100 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 6.5 . 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 internal direct . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0 internal direct . . . . 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' 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 entity _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 4.277 0.02 . 2 2 2 PRO HB2 H 1.962 0.02 . 3 2 2 PRO HB3 H 2.325 0.02 . 4 2 2 PRO HD2 H 3.333 0.02 . 5 2 2 PRO CA C 61.221 0.2 . 6 2 2 PRO CB C 31.416 0.2 . 7 2 2 PRO CG C 25.544 0.2 . 8 2 2 PRO CD C 48.549 0.2 . 9 3 3 ALA H H 8.647 0.02 . 10 3 3 ALA HA H 4.206 0.02 . 11 3 3 ALA HB H 1.367 0.02 . 12 3 3 ALA CA C 51.395 0.2 . 13 3 3 ALA CB C 18.840 0.2 . 14 3 3 ALA N N 123.804 0.2 . 15 4 4 ALA H H 8.239 0.02 . 16 4 4 ALA HA H 4.709 0.02 . 17 4 4 ALA HB H 1.420 0.02 . 18 4 4 ALA CA C 50.022 0.2 . 19 4 4 ALA CB C 19.897 0.2 . 20 4 4 ALA N N 124.058 0.2 . 21 5 5 LEU H H 8.560 0.02 . 22 5 5 LEU HA H 3.372 0.02 . 23 5 5 LEU HB2 H 1.433 0.02 . 24 5 5 LEU HB3 H 1.101 0.02 . 25 5 5 LEU HD1 H 0.455 0.02 . 26 5 5 LEU HD2 H 0.142 0.02 . 27 5 5 LEU CA C 55.008 0.2 . 28 5 5 LEU CB C 41.242 0.2 . 29 5 5 LEU CG C 25.759 0.2 . 30 5 5 LEU CD2 C 22.343 0.2 . 31 5 5 LEU N N 124.018 0.2 . 32 6 6 VAL H H 9.119 0.02 . 33 6 6 VAL HA H 4.097 0.02 . 34 6 6 VAL HB H 1.734 0.02 . 35 6 6 VAL HG1 H 0.801 0.02 . 36 6 6 VAL CA C 62.340 0.2 . 37 6 6 VAL CB C 32.948 0.2 . 38 6 6 VAL N N 123.357 0.2 . 39 7 7 SER H H 7.680 0.02 . 40 7 7 SER HA H 4.445 0.02 . 41 7 7 SER HB2 H 3.756 0.02 . 42 7 7 SER HB3 H 3.663 0.02 . 43 7 7 SER CA C 56.349 0.2 . 44 7 7 SER CB C 64.361 0.2 . 45 7 7 SER N N 112.137 0.2 . 46 8 8 ILE H H 8.354 0.02 . 47 8 8 ILE HA H 4.673 0.02 . 48 8 8 ILE HB H 1.047 0.02 . 49 8 8 ILE HG2 H 0.427 0.02 . 50 8 8 ILE CA C 59.146 0.2 . 51 8 8 ILE CB C 41.674 0.2 . 52 8 8 ILE CG1 C 26.840 0.2 . 53 8 8 ILE CG2 C 16.818 0.2 . 54 8 8 ILE CD1 C 13.267 0.2 . 55 8 8 ILE N N 118.674 0.2 . 56 9 9 SER H H 9.028 0.02 . 57 9 9 SER HA H 4.863 0.02 . 58 9 9 SER HB2 H 3.734 0.02 . 59 9 9 SER CA C 55.381 0.2 . 60 9 9 SER CB C 64.243 0.2 . 61 9 9 SER N N 121.319 0.2 . 62 10 10 VAL H H 8.911 0.02 . 63 10 10 VAL HA H 5.050 0.02 . 64 10 10 VAL HB H 1.683 0.02 . 65 10 10 VAL HG1 H 1.195 0.02 . 66 10 10 VAL HG2 H 0.776 0.02 . 67 10 10 VAL CA C 60.912 0.2 . 68 10 10 VAL CB C 33.387 0.2 . 69 10 10 VAL N N 127.509 0.2 . 70 11 11 SER H H 9.206 0.02 . 71 11 11 SER CB C 64.373 0.2 . 72 11 11 SER N N 121.860 0.2 . 73 12 12 PRO HA H 4.704 0.02 . 74 12 12 PRO HB2 H 2.024 0.02 . 75 12 12 PRO HB3 H 2.360 0.02 . 76 12 12 PRO HG2 H 1.536 0.02 . 77 12 12 PRO HD2 H 3.109 0.02 . 78 12 12 PRO HD3 H 2.953 0.02 . 79 12 12 PRO CA C 60.899 0.2 . 80 12 12 PRO CB C 34.089 0.2 . 81 12 12 PRO CD C 49.649 0.2 . 82 13 13 THR H H 8.679 0.02 . 83 13 13 THR HA H 4.770 0.02 . 84 13 13 THR HB H 4.105 0.02 . 85 13 13 THR HG2 H 1.364 0.02 . 86 13 13 THR CA C 60.153 0.2 . 87 13 13 THR CB C 69.426 0.2 . 88 13 13 THR CG2 C 21.271 0.2 . 89 13 13 THR N N 116.137 0.2 . 90 14 14 ASN H H 8.710 0.02 . 91 14 14 ASN HA H 4.695 0.02 . 92 14 14 ASN HB2 H 2.990 0.02 . 93 14 14 ASN HB3 H 2.732 0.02 . 94 14 14 ASN CA C 53.128 0.2 . 95 14 14 ASN CB C 36.593 0.2 . 96 14 14 ASN N N 124.457 0.2 . 97 15 15 SER H H 9.127 0.02 . 98 15 15 SER HA H 4.648 0.02 . 99 15 15 SER HB2 H 3.950 0.02 . 100 15 15 SER HB3 H 3.642 0.02 . 101 15 15 SER CA C 55.644 0.2 . 102 15 15 SER CB C 63.953 0.2 . 103 15 15 SER N N 113.673 0.2 . 104 16 16 THR H H 7.962 0.02 . 105 16 16 THR HA H 4.976 0.02 . 106 16 16 THR HB H 3.820 0.02 . 107 16 16 THR HG2 H 0.957 0.02 . 108 16 16 THR CA C 58.445 0.2 . 109 16 16 THR CB C 70.534 0.2 . 110 16 16 THR CG2 C 19.693 0.2 . 111 16 16 THR N N 113.579 0.2 . 112 17 17 VAL H H 7.969 0.02 . 113 17 17 VAL HA H 4.320 0.02 . 114 17 17 VAL HB H 2.102 0.02 . 115 17 17 VAL HG1 H 0.982 0.02 . 116 17 17 VAL CA C 59.937 0.2 . 117 17 17 VAL CB C 35.404 0.2 . 118 17 17 VAL N N 121.479 0.2 . 119 18 18 ALA H H 7.756 0.02 . 120 18 18 ALA HA H 4.175 0.02 . 121 18 18 ALA HB H 1.241 0.02 . 122 18 18 ALA CA C 50.963 0.2 . 123 18 18 ALA CB C 18.922 0.2 . 124 18 18 ALA N N 126.014 0.2 . 125 19 19 LYS H H 7.892 0.02 . 126 19 19 LYS HA H 3.487 0.02 . 127 19 19 LYS HB3 H 1.578 0.02 . 128 19 19 LYS HG2 H 1.038 0.02 . 129 19 19 LYS HE2 H 2.989 0.02 . 130 19 19 LYS CA C 57.772 0.2 . 131 19 19 LYS CB C 31.602 0.2 . 132 19 19 LYS CG C 23.547 0.2 . 133 19 19 LYS CD C 29.252 0.2 . 134 19 19 LYS CE C 41.079 0.2 . 135 19 19 LYS N N 119.741 0.2 . 136 20 20 GLY H H 8.615 0.02 . 137 20 20 GLY HA2 H 4.407 0.02 . 138 20 20 GLY HA3 H 3.582 0.02 . 139 20 20 GLY CA C 43.763 0.2 . 140 20 20 GLY N N 116.709 0.2 . 141 21 21 LEU H H 8.013 0.02 . 142 21 21 LEU HA H 4.588 0.02 . 143 21 21 LEU HB2 H 2.009 0.02 . 144 21 21 LEU HB3 H 1.584 0.02 . 145 21 21 LEU HD1 H 0.854 0.02 . 146 21 21 LEU CA C 53.365 0.2 . 147 21 21 LEU CB C 40.962 0.2 . 148 21 21 LEU CG C 26.550 0.2 . 149 21 21 LEU CD1 C 24.743 0.2 . 150 21 21 LEU CD2 C 21.897 0.2 . 151 21 21 LEU N N 123.004 0.2 . 152 22 22 GLN H H 8.223 0.02 . 153 22 22 GLN HA H 5.128 0.02 . 154 22 22 GLN HB2 H 1.897 0.02 . 155 22 22 GLN HG2 H 2.380 0.02 . 156 22 22 GLN HE22 H 7.262 0.02 . 157 22 22 GLN CA C 53.669 0.2 . 158 22 22 GLN CB C 30.914 0.2 . 159 22 22 GLN CG C 34.355 0.2 . 160 22 22 GLN N N 117.503 0.2 . 161 22 22 GLN NE2 N 112.169 0.2 . 162 23 23 GLU H H 8.188 0.02 . 163 23 23 GLU HA H 4.563 0.02 . 164 23 23 GLU HB2 H 1.668 0.02 . 165 23 23 GLU CA C 52.867 0.2 . 166 23 23 GLU CB C 32.874 0.2 . 167 23 23 GLU N N 118.126 0.2 . 168 24 24 ASN H H 9.390 0.02 . 169 24 24 ASN HA H 4.778 0.02 . 170 24 24 ASN HB3 H 2.287 0.02 . 171 24 24 ASN HD22 H 7.590 0.02 . 172 24 24 ASN CA C 52.511 0.2 . 173 24 24 ASN CB C 39.746 0.2 . 174 24 24 ASN N N 125.841 0.2 . 175 24 24 ASN ND2 N 111.503 0.2 . 176 25 25 PHE H H 8.061 0.02 . 177 25 25 PHE HA H 4.651 0.02 . 178 25 25 PHE HB2 H 2.270 0.02 . 179 25 25 PHE HB3 H 1.626 0.02 . 180 25 25 PHE CA C 57.123 0.2 . 181 25 25 PHE CB C 39.059 0.2 . 182 25 25 PHE N N 122.824 0.2 . 183 26 26 LYS H H 9.255 0.02 . 184 26 26 LYS HA H 5.244 0.02 . 185 26 26 LYS HB2 H 1.590 0.02 . 186 26 26 LYS HG2 H 1.258 0.02 . 187 26 26 LYS HE2 H 2.856 0.02 . 188 26 26 LYS HE3 H 2.750 0.02 . 189 26 26 LYS CA C 52.976 0.2 . 190 26 26 LYS CB C 34.661 0.2 . 191 26 26 LYS CG C 23.778 0.2 . 192 26 26 LYS CD C 28.089 0.2 . 193 26 26 LYS CE C 41.234 0.2 . 194 26 26 LYS N N 119.114 0.2 . 195 27 27 ALA H H 9.120 0.02 . 196 27 27 ALA HA H 5.262 0.02 . 197 27 27 ALA HB H 0.928 0.02 . 198 27 27 ALA CA C 48.817 0.2 . 199 27 27 ALA CB C 21.160 0.2 . 200 27 27 ALA N N 125.583 0.2 . 201 28 28 THR H H 9.062 0.02 . 202 28 28 THR HA H 4.837 0.02 . 203 28 28 THR HB H 3.893 0.02 . 204 28 28 THR CA C 60.566 0.2 . 205 28 28 THR CB C 69.478 0.2 . 206 28 28 THR CG2 C 20.296 0.2 . 207 29 29 GLY H H 9.662 0.02 . 208 29 29 GLY HA2 H 4.193 0.02 . 209 29 29 GLY HA3 H 3.812 0.02 . 210 29 29 GLY CA C 44.316 0.2 . 211 29 29 GLY N N 115.789 0.2 . 212 30 30 ILE H H 7.914 0.02 . 213 30 30 ILE HA H 4.778 0.02 . 214 30 30 ILE HB H 1.715 0.02 . 215 30 30 ILE HG12 H 1.295 0.02 . 216 30 30 ILE HG13 H 1.064 0.02 . 217 30 30 ILE HG2 H 1.061 0.02 . 218 30 30 ILE HG2 H 0.850 0.02 . 219 30 30 ILE HD1 H 0.688 0.02 . 220 30 30 ILE CA C 59.388 0.2 . 221 30 30 ILE CB C 36.883 0.2 . 222 30 30 ILE CG1 C 27.294 0.2 . 223 30 30 ILE CG2 C 17.181 0.2 . 224 30 30 ILE CD1 C 12.365 0.2 . 225 30 30 ILE N N 123.084 0.2 . 226 31 31 PHE H H 8.316 0.02 . 227 31 31 PHE HA H 5.370 0.02 . 228 31 31 PHE HB2 H 3.109 0.02 . 229 31 31 PHE HB3 H 2.807 0.02 . 230 31 31 PHE CA C 56.487 0.2 . 231 31 31 PHE CB C 41.153 0.2 . 232 31 31 PHE N N 125.209 0.2 . 233 32 32 THR H H 9.335 0.02 . 234 32 32 THR HA H 4.404 0.02 . 235 32 32 THR HB H 3.966 0.02 . 236 32 32 THR HG2 H 1.315 0.02 . 237 32 32 THR CA C 64.157 0.2 . 238 32 32 THR CB C 68.540 0.2 . 239 32 32 THR CG2 C 23.066 0.2 . 240 32 32 THR N N 113.842 0.2 . 241 33 33 ASP H H 7.689 0.02 . 242 33 33 ASP HA H 4.621 0.02 . 243 33 33 ASP HB2 H 3.067 0.02 . 244 33 33 ASP HB3 H 2.492 0.02 . 245 33 33 ASP CA C 51.963 0.2 . 246 33 33 ASP CB C 38.494 0.2 . 247 33 33 ASP N N 118.799 0.2 . 248 34 34 ASN H H 8.370 0.02 . 249 34 34 ASN HA H 4.348 0.02 . 250 34 34 ASN HB2 H 3.084 0.02 . 251 34 34 ASN HD21 H 6.886 0.02 . 252 34 34 ASN CA C 54.346 0.2 . 253 34 34 ASN CB C 36.490 0.2 . 254 34 34 ASN N N 112.993 0.2 . 255 34 34 ASN ND2 N 113.099 0.2 . 256 35 35 SER H H 7.990 0.02 . 257 35 35 SER HA H 4.413 0.02 . 258 35 35 SER HB2 H 3.892 0.02 . 259 35 35 SER HB3 H 3.775 0.02 . 260 35 35 SER CA C 57.882 0.2 . 261 35 35 SER CB C 63.770 0.2 . 262 35 35 SER N N 115.543 0.2 . 263 36 36 ASN H H 8.518 0.02 . 264 36 36 ASN HD21 H 6.972 0.02 . 265 36 36 ASN CA C 50.674 0.2 . 266 36 36 ASN CB C 41.799 0.2 . 267 36 36 ASN N N 116.051 0.2 . 268 36 36 ASN ND2 N 113.473 0.2 . 269 37 37 SER H H 8.667 0.02 . 270 37 37 SER HA H 4.715 0.02 . 271 37 37 SER HB2 H 3.707 0.02 . 272 37 37 SER HB3 H 3.379 0.02 . 273 37 37 SER CA C 56.801 0.2 . 274 37 37 SER CB C 64.872 0.2 . 275 37 37 SER N N 113.191 0.2 . 276 38 38 ASP H H 8.848 0.02 . 277 38 38 ASP HA H 4.987 0.02 . 278 38 38 ASP HB2 H 2.936 0.02 . 279 38 38 ASP HB3 H 2.678 0.02 . 280 38 38 ASP CA C 54.201 0.2 . 281 38 38 ASP CB C 39.929 0.2 . 282 38 38 ASP N N 123.961 0.2 . 283 39 39 ILE H H 8.815 0.02 . 284 39 39 ILE HA H 4.871 0.02 . 285 39 39 ILE HB H 2.101 0.02 . 286 39 39 ILE HG12 H 0.898 0.02 . 287 39 39 ILE HD1 H 0.461 0.02 . 288 39 39 ILE CA C 59.707 0.2 . 289 39 39 ILE CB C 37.086 0.2 . 290 39 39 ILE CD1 C 14.096 0.2 . 291 39 39 ILE N N 121.217 0.2 . 292 40 40 THR H H 8.679 0.02 . 293 40 40 THR HA H 4.288 0.02 . 294 40 40 THR HB H 3.884 0.02 . 295 40 40 THR HG2 H 1.579 0.02 . 296 40 40 THR CB C 68.527 0.2 . 297 40 40 THR N N 122.868 0.2 . 298 41 41 ASP H H 8.539 0.02 . 299 41 41 ASP HA H 3.698 0.02 . 300 41 41 ASP HB2 H 2.348 0.02 . 301 41 41 ASP CA C 53.478 0.2 . 302 41 41 ASP CB C 38.718 0.2 . 303 41 41 ASP N N 114.082 0.2 . 304 42 42 GLN H H 7.718 0.02 . 305 42 42 GLN HA H 4.151 0.02 . 306 42 42 GLN HB3 H 1.776 0.02 . 307 42 42 GLN HG2 H 2.232 0.02 . 308 42 42 GLN HG3 H 2.119 0.02 . 309 42 42 GLN HE21 H 6.774 0.02 . 310 42 42 GLN CA C 55.536 0.2 . 311 42 42 GLN CB C 30.216 0.2 . 312 42 42 GLN CG C 33.253 0.2 . 313 42 42 GLN N N 117.086 0.2 . 314 42 42 GLN NE2 N 112.195 0.2 . 315 43 43 VAL H H 6.902 0.02 . 316 43 43 VAL HA H 4.089 0.02 . 317 43 43 VAL HB H 1.438 0.02 . 318 43 43 VAL HG2 H 0.430 0.02 . 319 43 43 VAL CA C 58.840 0.2 . 320 43 43 VAL CB C 31.273 0.2 . 321 43 43 VAL CG1 C 20.364 0.2 . 322 43 43 VAL N N 109.916 0.2 . 323 44 44 THR H H 8.787 0.02 . 324 44 44 THR HA H 4.315 0.02 . 325 44 44 THR HB H 3.810 0.02 . 326 44 44 THR HG2 H 1.098 0.02 . 327 44 44 THR CA C 61.651 0.2 . 328 44 44 THR CB C 68.890 0.2 . 329 44 44 THR CG2 C 20.626 0.2 . 330 44 44 THR N N 116.273 0.2 . 331 45 45 TRP H H 10.351 0.02 . 332 45 45 TRP HA H 5.245 0.02 . 333 45 45 TRP HB2 H 2.867 0.02 . 334 45 45 TRP HB3 H 2.867 0.02 . 335 45 45 TRP HE1 H 9.582 0.02 . 336 45 45 TRP CA C 55.387 0.2 . 337 45 45 TRP CB C 30.077 0.2 . 338 45 45 TRP N N 132.098 0.2 . 339 45 45 TRP NE1 N 126.233 0.2 . 340 46 46 ASP H H 9.471 0.02 . 341 46 46 ASP HA H 4.857 0.02 . 342 46 46 ASP HB2 H 2.391 0.02 . 343 46 46 ASP CA C 52.797 0.2 . 344 46 46 ASP CB C 45.075 0.2 . 345 46 46 ASP N N 121.897 0.2 . 346 47 47 SER H H 8.502 0.02 . 347 47 47 SER HA H 5.043 0.02 . 348 47 47 SER HB2 H 3.613 0.02 . 349 47 47 SER HB3 H 3.420 0.02 . 350 47 47 SER CA C 53.059 0.2 . 351 47 47 SER CB C 64.880 0.2 . 352 47 47 SER N N 113.803 0.2 . 353 48 48 SER H H 8.517 0.02 . 354 48 48 SER HA H 4.264 0.02 . 355 48 48 SER HB2 H 3.933 0.02 . 356 48 48 SER CA C 59.404 0.2 . 357 48 48 SER CB C 62.026 0.2 . 358 48 48 SER N N 119.614 0.2 . 359 49 49 ASN H H 7.816 0.02 . 360 49 49 ASN HA H 4.898 0.02 . 361 49 49 ASN HB2 H 2.905 0.02 . 362 49 49 ASN HB3 H 2.696 0.02 . 363 49 49 ASN HD21 H 7.335 0.02 . 364 49 49 ASN CA C 52.841 0.2 . 365 49 49 ASN CB C 37.720 0.2 . 366 49 49 ASN N N 118.259 0.2 . 367 49 49 ASN ND2 N 111.780 0.2 . 368 50 50 THR H H 9.049 0.02 . 369 50 50 THR HA H 4.541 0.02 . 370 50 50 THR HG2 H 1.424 0.02 . 371 50 50 THR CA C 62.137 0.2 . 372 50 50 THR CB C 67.100 0.2 . 373 50 50 THR CG2 C 21.071 0.2 . 374 50 50 THR N N 119.289 0.2 . 375 51 51 ASP H H 8.251 0.02 . 376 51 51 ASP HA H 4.586 0.02 . 377 51 51 ASP HB2 H 2.899 0.02 . 378 51 51 ASP HB3 H 2.686 0.02 . 379 51 51 ASP CA C 54.690 0.2 . 380 51 51 ASP CB C 39.658 0.2 . 381 51 51 ASP N N 118.825 0.2 . 382 52 52 ILE H H 7.169 0.02 . 383 52 52 ILE HA H 3.925 0.02 . 384 52 52 ILE HB H 1.538 0.02 . 385 52 52 ILE HG2 H 0.758 0.02 . 386 52 52 ILE CA C 61.681 0.2 . 387 52 52 ILE CB C 38.896 0.2 . 388 52 52 ILE CG1 C 27.043 0.2 . 389 52 52 ILE CG2 C 15.701 0.2 . 390 52 52 ILE CD1 C 13.094 0.2 . 391 52 52 ILE N N 118.411 0.2 . 392 53 53 LEU H H 7.876 0.02 . 393 53 53 LEU HA H 5.021 0.02 . 394 53 53 LEU HB2 H 1.526 0.02 . 395 53 53 LEU HB3 H 1.415 0.02 . 396 53 53 LEU HD1 H 0.598 0.02 . 397 53 53 LEU HD2 H 0.412 0.02 . 398 53 53 LEU CA C 53.281 0.2 . 399 53 53 LEU CB C 46.405 0.2 . 400 53 53 LEU CG C 25.729 0.2 . 401 53 53 LEU N N 120.128 0.2 . 402 54 54 SER H H 8.650 0.02 . 403 54 54 SER HA H 4.959 0.02 . 404 54 54 SER HB2 H 3.887 0.02 . 405 54 54 SER HB3 H 3.666 0.02 . 406 54 54 SER CA C 54.724 0.2 . 407 54 54 SER CB C 64.417 0.2 . 408 54 54 SER N N 122.251 0.2 . 409 55 55 ILE H H 9.082 0.02 . 410 55 55 ILE HA H 4.901 0.02 . 411 55 55 ILE HB H 1.085 0.02 . 412 55 55 ILE HG2 H 0.575 0.02 . 413 55 55 ILE HD1 H 0.233 0.02 . 414 55 55 ILE CA C 58.868 0.2 . 415 55 55 ILE CB C 41.418 0.2 . 416 55 55 ILE CD1 C 13.658 0.2 . 417 55 55 ILE N N 123.973 0.2 . 418 56 56 SER H H 7.905 0.02 . 419 56 56 SER HA H 4.387 0.02 . 420 56 56 SER HB2 H 3.761 0.02 . 421 56 56 SER CA C 56.626 0.2 . 422 56 56 SER CB C 63.106 0.2 . 423 56 56 SER N N 119.539 0.2 . 424 57 57 ASN H H 8.945 0.02 . 425 57 57 ASN HA H 5.019 0.02 . 426 57 57 ASN HB2 H 3.325 0.02 . 427 57 57 ASN HB3 H 2.509 0.02 . 428 57 57 ASN HD21 H 8.064 0.02 . 429 57 57 ASN CA C 52.469 0.2 . 430 57 57 ASN CB C 40.090 0.2 . 431 57 57 ASN N N 124.209 0.2 . 432 57 57 ASN ND2 N 118.051 0.2 . 433 58 58 ALA H H 8.150 0.02 . 434 58 58 ALA HA H 4.133 0.02 . 435 58 58 ALA HB H 1.306 0.02 . 436 58 58 ALA CA C 51.287 0.2 . 437 58 58 ALA CB C 18.354 0.2 . 438 58 58 ALA N N 124.300 0.2 . 439 59 59 SER H H 8.377 0.02 . 440 59 59 SER HA H 4.698 0.02 . 441 59 59 SER HB2 H 3.904 0.02 . 442 59 59 SER CA C 60.003 0.2 . 443 59 59 SER CB C 62.574 0.2 . 444 59 59 SER N N 113.299 0.2 . 445 60 60 ASP H H 8.311 0.02 . 446 60 60 ASP HA H 4.662 0.02 . 447 60 60 ASP HB2 H 2.858 0.02 . 448 60 60 ASP HB3 H 2.652 0.02 . 449 60 60 ASP CA C 52.759 0.2 . 450 60 60 ASP CB C 39.712 0.2 . 451 60 60 ASP N N 116.275 0.2 . 452 61 61 SER H H 7.588 0.02 . 453 61 61 SER HA H 4.630 0.02 . 454 61 61 SER HB2 H 4.011 0.02 . 455 61 61 SER HB3 H 3.537 0.02 . 456 61 61 SER CA C 56.180 0.2 . 457 61 61 SER CB C 61.843 0.2 . 458 61 61 SER N N 112.649 0.2 . 459 62 62 HIS H H 8.030 0.02 . 460 62 62 HIS HA H 4.047 0.02 . 461 62 62 HIS HB2 H 3.636 0.02 . 462 62 62 HIS HB3 H 3.391 0.02 . 463 62 62 HIS CA C 56.919 0.2 . 464 62 62 HIS CB C 27.524 0.2 . 465 62 62 HIS N N 119.790 0.2 . 466 63 63 GLY H H 8.733 0.02 . 467 63 63 GLY HA2 H 3.251 0.02 . 468 63 63 GLY CA C 43.653 0.2 . 469 63 63 GLY N N 113.301 0.2 . 470 64 64 LEU H H 7.679 0.02 . 471 64 64 LEU HA H 4.386 0.02 . 472 64 64 LEU HB2 H 1.921 0.02 . 473 64 64 LEU HD1 H 0.817 0.02 . 474 64 64 LEU HD2 H 0.669 0.02 . 475 64 64 LEU CA C 54.893 0.2 . 476 64 64 LEU CB C 41.463 0.2 . 477 64 64 LEU CG C 25.281 0.2 . 478 64 64 LEU CD2 C 21.974 0.2 . 479 64 64 LEU N N 120.664 0.2 . 480 65 65 ALA H H 9.874 0.02 . 481 65 65 ALA HA H 5.402 0.02 . 482 65 65 ALA HB H 1.259 0.02 . 483 65 65 ALA CA C 49.267 0.2 . 484 65 65 ALA CB C 21.555 0.2 . 485 66 66 SER H H 8.938 0.02 . 486 66 66 SER HA H 4.909 0.02 . 487 66 66 SER HB2 H 3.776 0.02 . 488 66 66 SER HB3 H 3.626 0.02 . 489 66 66 SER CA C 56.645 0.2 . 490 66 66 SER CB C 63.823 0.2 . 491 66 66 SER N N 115.951 0.2 . 492 67 67 THR H H 8.258 0.02 . 493 67 67 THR HA H 4.649 0.02 . 494 67 67 THR HB H 4.238 0.02 . 495 67 67 THR HG2 H 1.216 0.02 . 496 67 67 THR CA C 59.216 0.2 . 497 67 67 THR CB C 69.006 0.2 . 498 67 67 THR CG2 C 21.646 0.2 . 499 67 67 THR N N 113.595 0.2 . 500 68 68 LEU H H 8.616 0.02 . 501 68 68 LEU HA H 4.356 0.02 . 502 68 68 LEU HB2 H 1.450 0.02 . 503 68 68 LEU HD1 H 0.748 0.02 . 504 68 68 LEU CA C 55.112 0.2 . 505 68 68 LEU CB C 42.915 0.2 . 506 68 68 LEU CG C 26.431 0.2 . 507 68 68 LEU CD1 C 24.311 0.2 . 508 68 68 LEU CD2 C 22.583 0.2 . 509 68 68 LEU N N 124.152 0.2 . 510 69 69 ASN H H 7.965 0.02 . 511 69 69 ASN HA H 4.644 0.02 . 512 69 69 ASN HB2 H 2.695 0.02 . 513 69 69 ASN HB3 H 2.620 0.02 . 514 69 69 ASN HD22 H 7.824 0.02 . 515 69 69 ASN CA C 51.456 0.2 . 516 69 69 ASN CB C 42.306 0.2 . 517 69 69 ASN N N 115.821 0.2 . 518 69 69 ASN ND2 N 114.728 0.2 . 519 70 70 GLN H H 8.287 0.02 . 520 70 70 GLN HA H 3.925 0.02 . 521 70 70 GLN HB2 H 1.904 0.02 . 522 70 70 GLN HG2 H 2.210 0.02 . 523 70 70 GLN HE22 H 7.536 0.02 . 524 70 70 GLN CA C 55.237 0.2 . 525 70 70 GLN CB C 29.006 0.2 . 526 70 70 GLN CG C 33.233 0.2 . 527 70 70 GLN N N 114.564 0.2 . 528 70 70 GLN NE2 N 111.694 0.2 . 529 71 71 GLY H H 8.520 0.02 . 530 71 71 GLY HA2 H 4.510 0.02 . 531 71 71 GLY HA3 H 3.762 0.02 . 532 71 71 GLY CA C 43.686 0.2 . 533 71 71 GLY N N 108.006 0.2 . 534 72 72 ASN H H 8.420 0.02 . 535 72 72 ASN HA H 5.473 0.02 . 536 72 72 ASN HB2 H 2.752 0.02 . 537 72 72 ASN HB3 H 2.604 0.02 . 538 72 72 ASN HD21 H 6.840 0.02 . 539 72 72 ASN CA C 51.691 0.2 . 540 72 72 ASN CB C 39.896 0.2 . 541 72 72 ASN N N 117.784 0.2 . 542 72 72 ASN ND2 N 113.025 0.2 . 543 73 73 VAL H H 8.990 0.02 . 544 73 73 VAL HA H 4.531 0.02 . 545 73 73 VAL HB H 2.214 0.02 . 546 73 73 VAL HG2 H 0.995 0.02 . 547 73 73 VAL CA C 58.975 0.2 . 548 73 73 VAL CB C 35.179 0.2 . 549 73 73 VAL CG1 C 21.869 0.2 . 550 73 73 VAL CG2 C 20.487 0.2 . 551 73 73 VAL N N 115.849 0.2 . 552 74 74 LYS H H 8.716 0.02 . 553 74 74 LYS HA H 5.156 0.02 . 554 74 74 LYS HB2 H 1.588 0.02 . 555 74 74 LYS HD2 H 1.387 0.02 . 556 74 74 LYS HD3 H 1.324 0.02 . 557 74 74 LYS HE2 H 2.871 0.02 . 558 74 74 LYS HE3 H 2.686 0.02 . 559 74 74 LYS CA C 53.881 0.2 . 560 74 74 LYS CB C 33.597 0.2 . 561 74 74 LYS CG C 23.774 0.2 . 562 74 74 LYS CD C 27.941 0.2 . 563 74 74 LYS CE C 40.785 0.2 . 564 74 74 LYS N N 123.196 0.2 . 565 75 75 VAL H H 8.975 0.02 . 566 75 75 VAL HA H 4.542 0.02 . 567 75 75 VAL HB H 1.318 0.02 . 568 75 75 VAL HG2 H 0.169 0.02 . 569 75 75 VAL CA C 60.816 0.2 . 570 75 75 VAL CB C 32.483 0.2 . 571 75 75 VAL CG1 C 20.036 0.2 . 572 75 75 VAL N N 129.522 0.2 . 573 76 76 THR H H 8.650 0.02 . 574 76 76 THR HA H 5.066 0.02 . 575 76 76 THR HB H 3.794 0.02 . 576 76 76 THR HG2 H 0.959 0.02 . 577 76 76 THR CA C 59.783 0.2 . 578 76 76 THR CB C 70.733 0.2 . 579 76 76 THR CG2 C 20.485 0.2 . 580 76 76 THR N N 120.548 0.2 . 581 77 77 ALA H H 8.674 0.02 . 582 77 77 ALA HA H 4.380 0.02 . 583 77 77 ALA CA C 48.430 0.2 . 584 77 77 ALA CB C 20.544 0.2 . 585 77 77 ALA N N 126.454 0.2 . 586 78 78 SER H H 8.117 0.02 . 587 78 78 SER HA H 5.376 0.02 . 588 78 78 SER HB2 H 3.597 0.02 . 589 78 78 SER HB3 H 3.490 0.02 . 590 78 78 SER CA C 56.077 0.2 . 591 78 78 SER CB C 65.730 0.2 . 592 78 78 SER N N 113.568 0.2 . 593 79 79 ILE H H 8.446 0.02 . 594 79 79 ILE HA H 4.141 0.02 . 595 79 79 ILE HB H 1.647 0.02 . 596 79 79 ILE HG12 H 1.388 0.02 . 597 79 79 ILE HG2 H 0.925 0.02 . 598 79 79 ILE HD1 H 0.668 0.02 . 599 79 79 ILE CA C 61.124 0.2 . 600 79 79 ILE CB C 38.809 0.2 . 601 79 79 ILE CG1 C 27.941 0.2 . 602 79 79 ILE CG2 C 15.462 0.2 . 603 79 79 ILE CD1 C 13.324 0.2 . 604 79 79 ILE N N 121.071 0.2 . 605 80 80 GLY H H 8.899 0.02 . 606 80 80 GLY HA2 H 3.798 0.02 . 607 80 80 GLY HA3 H 3.798 0.02 . 608 80 80 GLY CA C 46.006 0.2 . 609 80 80 GLY N N 117.157 0.2 . 610 81 81 GLY H H 8.742 0.02 . 611 81 81 GLY HA2 H 4.610 0.02 . 612 81 81 GLY HA3 H 2.931 0.02 . 613 81 81 GLY CA C 44.378 0.2 . 614 81 81 GLY N N 110.715 0.2 . 615 82 82 ILE H H 8.188 0.02 . 616 82 82 ILE HA H 4.200 0.02 . 617 82 82 ILE HB H 1.809 0.02 . 618 82 82 ILE HG12 H 1.241 0.02 . 619 82 82 ILE HG13 H 1.071 0.02 . 620 82 82 ILE HG2 H 1.077 0.02 . 621 82 82 ILE HD1 H 0.577 0.02 . 622 82 82 ILE CA C 59.033 0.2 . 623 82 82 ILE CB C 36.777 0.2 . 624 82 82 ILE CG1 C 26.508 0.2 . 625 82 82 ILE CG2 C 16.608 0.2 . 626 82 82 ILE N N 124.113 0.2 . 627 83 83 GLN H H 8.423 0.02 . 628 83 83 GLN HA H 5.395 0.02 . 629 83 83 GLN HB2 H 1.731 0.02 . 630 83 83 GLN HB3 H 2.052 0.02 . 631 83 83 GLN HE22 H 7.418 0.02 . 632 83 83 GLN CA C 53.020 0.2 . 633 83 83 GLN CB C 32.515 0.2 . 634 83 83 GLN N N 122.455 0.2 . 635 83 83 GLN NE2 N 111.905 0.2 . 636 84 84 GLY H H 8.931 0.02 . 637 84 84 GLY HA2 H 4.650 0.02 . 638 84 84 GLY HA3 H 3.562 0.02 . 639 84 84 GLY N N 111.437 0.2 . 640 85 85 SER H H 8.710 0.02 . 641 85 85 SER HB2 H 3.748 0.02 . 642 85 85 SER HB3 H 3.880 0.02 . 643 85 85 SER CA C 56.264 0.2 . 644 85 85 SER CB C 66.946 0.2 . 645 85 85 SER N N 113.878 0.2 . 646 86 86 THR H H 8.854 0.02 . 647 86 86 THR HA H 4.772 0.02 . 648 86 86 THR HB H 4.135 0.02 . 649 86 86 THR HG2 H 1.290 0.02 . 650 86 86 THR CA C 60.313 0.2 . 651 86 86 THR CB C 69.852 0.2 . 652 86 86 THR CG2 C 18.125 0.2 . 653 86 86 THR N N 115.389 0.2 . 654 87 87 ASP H H 7.953 0.02 . 655 87 87 ASP HA H 5.436 0.02 . 656 87 87 ASP HB2 H 2.702 0.02 . 657 87 87 ASP CA C 53.796 0.2 . 658 87 87 ASP CB C 42.010 0.2 . 659 87 87 ASP N N 124.623 0.2 . 660 88 88 PHE H H 9.094 0.02 . 661 88 88 PHE HA H 4.931 0.02 . 662 88 88 PHE HB2 H 2.901 0.02 . 663 88 88 PHE HB3 H 2.662 0.02 . 664 88 88 PHE HD1 H 6.971 0.02 . 665 88 88 PHE CA C 56.968 0.2 . 666 88 88 PHE CB C 42.884 0.2 . 667 88 88 PHE N N 123.574 0.2 . 668 89 89 LYS H H 7.269 0.02 . 669 89 89 LYS HA H 5.038 0.02 . 670 89 89 LYS HB2 H 1.540 0.02 . 671 89 89 LYS HG3 H 0.972 0.02 . 672 89 89 LYS HD2 H 1.269 0.02 . 673 89 89 LYS HE2 H 2.783 0.02 . 674 89 89 LYS CA C 53.889 0.2 . 675 89 89 LYS CB C 34.669 0.2 . 676 89 89 LYS CG C 23.890 0.2 . 677 89 89 LYS CD C 28.369 0.2 . 678 89 89 LYS CE C 40.775 0.2 . 679 89 89 LYS N N 126.965 0.2 . 680 90 90 VAL H H 9.086 0.02 . 681 90 90 VAL HA H 5.011 0.02 . 682 90 90 VAL HB H 2.418 0.02 . 683 90 90 VAL HG2 H 0.944 0.02 . 684 90 90 VAL CA C 59.547 0.2 . 685 90 90 VAL CB C 30.948 0.2 . 686 90 90 VAL CG1 C 21.137 0.2 . 687 90 90 VAL N N 126.148 0.2 . 688 91 91 THR H H 8.757 0.02 . 689 91 91 THR HA H 4.568 0.02 . 690 91 91 THR HB H 4.421 0.02 . 691 91 91 THR HG2 H 0.960 0.02 . 692 91 91 THR CA C 59.348 0.2 . 693 91 91 THR CB C 68.970 0.2 . 694 91 91 THR CG2 C 20.627 0.2 . 695 91 91 THR N N 120.505 0.2 . 696 92 92 GLN H H 8.380 0.02 . 697 92 92 GLN HA H 4.101 0.02 . 698 92 92 GLN HB2 H 1.986 0.02 . 699 92 92 GLN HG2 H 2.353 0.02 . 700 92 92 GLN HE22 H 7.581 0.02 . 701 92 92 GLN CA C 55.464 0.2 . 702 92 92 GLN CB C 28.554 0.2 . 703 92 92 GLN CG C 32.336 0.2 . 704 92 92 GLN N N 118.559 0.2 . 705 92 92 GLN NE2 N 112.160 0.2 . stop_ save_