data_25600 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of LigA4 Big domain ; _BMRB_accession_number 25600 _BMRB_flat_file_name bmr25600.str _Entry_type original _Submission_date 2015-05-09 _Accession_date 2015-05-09 _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 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" 385 "13C chemical shifts" 247 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-24 update BMRB 'update entry citation' 2015-06-15 original author 'original release' stop_ _Original_release_date 2015-06-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of 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 '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 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; MPAALVSISVSPTNSTVAKG LQENFKATGIFTDNSNSDIT DQVTWDSSNTDILSISNASD SHGLASTLNQGNVKVTASIG GIQGSTDFKVTQALEH ; 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 93 ALA 94 LEU 95 GLU 96 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 $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 . 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 $entity 0.5 mM '[U-13C; U-15N]' 'sodium phosphate' 25 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 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_CBCACONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _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' 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 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 124.059 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 124.019 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 CG1 C 20.334 0.2 . 39 6 6 VAL N N 123.356 0.2 . 40 7 7 SER H H 7.680 0.02 . 41 7 7 SER HA H 4.445 0.02 . 42 7 7 SER HB2 H 3.756 0.02 . 43 7 7 SER HB3 H 3.663 0.02 . 44 7 7 SER CA C 56.349 0.2 . 45 7 7 SER CB C 64.361 0.2 . 46 7 7 SER N N 112.134 0.2 . 47 8 8 ILE H H 8.354 0.02 . 48 8 8 ILE HA H 4.673 0.02 . 49 8 8 ILE HB H 1.047 0.02 . 50 8 8 ILE HG2 H 0.427 0.02 . 51 8 8 ILE CA C 59.146 0.2 . 52 8 8 ILE CB C 41.674 0.2 . 53 8 8 ILE CG1 C 26.840 0.2 . 54 8 8 ILE CG2 C 16.818 0.2 . 55 8 8 ILE CD1 C 13.267 0.2 . 56 8 8 ILE N N 118.674 0.2 . 57 9 9 SER H H 9.028 0.02 . 58 9 9 SER HA H 4.863 0.02 . 59 9 9 SER HB2 H 3.734 0.02 . 60 9 9 SER CA C 55.381 0.2 . 61 9 9 SER CB C 64.243 0.2 . 62 9 9 SER N N 121.318 0.2 . 63 10 10 VAL H H 8.911 0.02 . 64 10 10 VAL HA H 5.050 0.02 . 65 10 10 VAL HB H 1.683 0.02 . 66 10 10 VAL HG1 H 1.195 0.02 . 67 10 10 VAL HG2 H 0.776 0.02 . 68 10 10 VAL CA C 60.912 0.2 . 69 10 10 VAL CB C 33.387 0.2 . 70 10 10 VAL CG1 C 21.424 0.2 . 71 10 10 VAL N N 127.509 0.2 . 72 11 11 SER H H 9.205 0.02 . 73 11 11 SER CB C 64.373 0.2 . 74 11 11 SER N N 121.861 0.2 . 75 12 12 PRO HA H 4.704 0.02 . 76 12 12 PRO HB2 H 2.024 0.02 . 77 12 12 PRO HB3 H 2.360 0.02 . 78 12 12 PRO HG2 H 1.536 0.02 . 79 12 12 PRO HD2 H 3.109 0.02 . 80 12 12 PRO HD3 H 2.953 0.02 . 81 12 12 PRO CA C 60.899 0.2 . 82 12 12 PRO CB C 34.089 0.2 . 83 12 12 PRO CD C 49.649 0.2 . 84 13 13 THR H H 8.679 0.02 . 85 13 13 THR HA H 4.770 0.02 . 86 13 13 THR HB H 4.105 0.02 . 87 13 13 THR HG2 H 1.364 0.02 . 88 13 13 THR CA C 60.153 0.2 . 89 13 13 THR CB C 69.426 0.2 . 90 13 13 THR CG2 C 21.271 0.2 . 91 13 13 THR N N 116.138 0.2 . 92 14 14 ASN H H 8.710 0.02 . 93 14 14 ASN HA H 4.695 0.02 . 94 14 14 ASN HB2 H 2.990 0.02 . 95 14 14 ASN HB3 H 2.732 0.02 . 96 14 14 ASN CA C 53.128 0.2 . 97 14 14 ASN CB C 36.593 0.2 . 98 14 14 ASN N N 124.457 0.2 . 99 15 15 SER H H 9.127 0.02 . 100 15 15 SER HA H 4.648 0.02 . 101 15 15 SER HB2 H 3.950 0.02 . 102 15 15 SER HB3 H 3.642 0.02 . 103 15 15 SER CA C 55.644 0.2 . 104 15 15 SER CB C 63.953 0.2 . 105 15 15 SER N N 113.673 0.2 . 106 16 16 THR H H 7.962 0.02 . 107 16 16 THR HA H 4.976 0.02 . 108 16 16 THR HB H 3.820 0.02 . 109 16 16 THR HG2 H 0.957 0.02 . 110 16 16 THR CA C 58.445 0.2 . 111 16 16 THR CB C 70.534 0.2 . 112 16 16 THR CG2 C 19.693 0.2 . 113 16 16 THR N N 113.579 0.2 . 114 17 17 VAL H H 7.969 0.02 . 115 17 17 VAL HA H 4.320 0.02 . 116 17 17 VAL HB H 2.102 0.02 . 117 17 17 VAL HG1 H 0.982 0.02 . 118 17 17 VAL CA C 59.937 0.2 . 119 17 17 VAL CB C 35.404 0.2 . 120 17 17 VAL CG1 C 21.385 0.2 . 121 17 17 VAL N N 121.479 0.2 . 122 18 18 ALA H H 7.756 0.02 . 123 18 18 ALA HA H 4.175 0.02 . 124 18 18 ALA HB H 1.241 0.02 . 125 18 18 ALA CA C 50.963 0.2 . 126 18 18 ALA CB C 18.922 0.2 . 127 18 18 ALA N N 126.014 0.2 . 128 19 19 LYS H H 7.893 0.02 . 129 19 19 LYS HA H 3.487 0.02 . 130 19 19 LYS HB3 H 1.578 0.02 . 131 19 19 LYS HG2 H 1.038 0.02 . 132 19 19 LYS HE2 H 2.989 0.02 . 133 19 19 LYS CA C 57.772 0.2 . 134 19 19 LYS CB C 31.602 0.2 . 135 19 19 LYS CG C 23.547 0.2 . 136 19 19 LYS CD C 29.252 0.2 . 137 19 19 LYS CE C 41.079 0.2 . 138 19 19 LYS N N 119.741 0.2 . 139 20 20 GLY H H 8.615 0.02 . 140 20 20 GLY HA2 H 4.407 0.02 . 141 20 20 GLY HA3 H 3.582 0.02 . 142 20 20 GLY CA C 43.763 0.2 . 143 20 20 GLY N N 116.709 0.2 . 144 21 21 LEU H H 8.013 0.02 . 145 21 21 LEU HA H 4.588 0.02 . 146 21 21 LEU HB2 H 2.009 0.02 . 147 21 21 LEU HB3 H 1.584 0.02 . 148 21 21 LEU HD1 H 0.854 0.02 . 149 21 21 LEU CA C 53.365 0.2 . 150 21 21 LEU CB C 40.962 0.2 . 151 21 21 LEU CG C 26.550 0.2 . 152 21 21 LEU CD1 C 24.743 0.2 . 153 21 21 LEU CD2 C 21.897 0.2 . 154 21 21 LEU N N 123.004 0.2 . 155 22 22 GLN H H 8.223 0.02 . 156 22 22 GLN HA H 5.128 0.02 . 157 22 22 GLN HB2 H 1.897 0.02 . 158 22 22 GLN HG2 H 2.380 0.02 . 159 22 22 GLN HE21 H 7.262 0.02 . 160 22 22 GLN HE22 H 7.262 0.02 . 161 22 22 GLN CA C 53.669 0.2 . 162 22 22 GLN CB C 30.914 0.2 . 163 22 22 GLN CG C 34.355 0.2 . 164 22 22 GLN N N 117.504 0.2 . 165 22 22 GLN NE2 N 112.169 0.2 . 166 23 23 GLU H H 8.188 0.02 . 167 23 23 GLU HA H 4.563 0.02 . 168 23 23 GLU HB2 H 1.668 0.02 . 169 23 23 GLU CA C 52.867 0.2 . 170 23 23 GLU CB C 32.874 0.2 . 171 23 23 GLU N N 118.125 0.2 . 172 24 24 ASN H H 9.391 0.02 . 173 24 24 ASN HA H 4.778 0.02 . 174 24 24 ASN HB3 H 2.287 0.02 . 175 24 24 ASN HD22 H 7.590 0.02 . 176 24 24 ASN CA C 52.511 0.2 . 177 24 24 ASN CB C 39.746 0.2 . 178 24 24 ASN N N 125.841 0.2 . 179 24 24 ASN ND2 N 111.503 0.2 . 180 25 25 PHE H H 8.062 0.02 . 181 25 25 PHE HA H 4.651 0.02 . 182 25 25 PHE HB2 H 2.270 0.02 . 183 25 25 PHE HB3 H 1.626 0.02 . 184 25 25 PHE CA C 57.123 0.2 . 185 25 25 PHE CB C 39.059 0.2 . 186 25 25 PHE N N 122.823 0.2 . 187 26 26 LYS H H 9.255 0.02 . 188 26 26 LYS HA H 5.244 0.02 . 189 26 26 LYS HB2 H 1.590 0.02 . 190 26 26 LYS HG2 H 1.258 0.02 . 191 26 26 LYS HE2 H 2.856 0.02 . 192 26 26 LYS HE3 H 2.750 0.02 . 193 26 26 LYS CA C 52.976 0.2 . 194 26 26 LYS CB C 34.661 0.2 . 195 26 26 LYS CG C 23.778 0.2 . 196 26 26 LYS CD C 28.089 0.2 . 197 26 26 LYS CE C 41.234 0.2 . 198 26 26 LYS N N 119.114 0.2 . 199 27 27 ALA H H 9.120 0.02 . 200 27 27 ALA HA H 5.262 0.02 . 201 27 27 ALA HB H 0.928 0.02 . 202 27 27 ALA CA C 48.817 0.2 . 203 27 27 ALA CB C 21.160 0.2 . 204 27 27 ALA N N 125.586 0.2 . 205 28 28 THR H H 9.062 0.02 . 206 28 28 THR HA H 4.837 0.02 . 207 28 28 THR HB H 3.893 0.02 . 208 28 28 THR HG2 H 1.089 0.02 . 209 28 28 THR CA C 60.566 0.2 . 210 28 28 THR CB C 69.478 0.2 . 211 28 28 THR CG2 C 20.296 0.2 . 212 28 28 THR N N 120.627 0.2 . 213 29 29 GLY H H 9.663 0.02 . 214 29 29 GLY HA2 H 4.193 0.02 . 215 29 29 GLY HA3 H 3.812 0.02 . 216 29 29 GLY CA C 44.316 0.2 . 217 29 29 GLY N N 115.788 0.2 . 218 30 30 ILE H H 7.914 0.02 . 219 30 30 ILE HA H 4.778 0.02 . 220 30 30 ILE HB H 1.715 0.02 . 221 30 30 ILE HG12 H 1.295 0.02 . 222 30 30 ILE HG13 H 1.064 0.02 . 223 30 30 ILE HG2 H 1.061 0.02 . 224 30 30 ILE HG2 H 0.850 0.02 . 225 30 30 ILE HD1 H 0.688 0.02 . 226 30 30 ILE CA C 59.388 0.2 . 227 30 30 ILE CB C 36.883 0.2 . 228 30 30 ILE CG1 C 27.294 0.2 . 229 30 30 ILE CG2 C 17.181 0.2 . 230 30 30 ILE CD1 C 12.365 0.2 . 231 30 30 ILE N N 123.085 0.2 . 232 31 31 PHE H H 8.316 0.02 . 233 31 31 PHE HA H 5.370 0.02 . 234 31 31 PHE HB2 H 3.109 0.02 . 235 31 31 PHE HB3 H 2.807 0.02 . 236 31 31 PHE CA C 56.487 0.2 . 237 31 31 PHE CB C 41.153 0.2 . 238 31 31 PHE N N 125.209 0.2 . 239 32 32 THR H H 9.335 0.02 . 240 32 32 THR HA H 4.404 0.02 . 241 32 32 THR HB H 3.966 0.02 . 242 32 32 THR HG2 H 1.315 0.02 . 243 32 32 THR CA C 64.157 0.2 . 244 32 32 THR CB C 68.540 0.2 . 245 32 32 THR CG2 C 23.066 0.2 . 246 32 32 THR N N 113.843 0.2 . 247 33 33 ASP H H 7.689 0.02 . 248 33 33 ASP HA H 4.621 0.02 . 249 33 33 ASP HB2 H 3.067 0.02 . 250 33 33 ASP HB3 H 2.492 0.02 . 251 33 33 ASP CA C 51.963 0.2 . 252 33 33 ASP CB C 38.494 0.2 . 253 33 33 ASP N N 118.800 0.2 . 254 34 34 ASN H H 8.370 0.02 . 255 34 34 ASN HA H 4.348 0.02 . 256 34 34 ASN HB2 H 3.084 0.02 . 257 34 34 ASN HD21 H 6.886 0.02 . 258 34 34 ASN CA C 54.346 0.2 . 259 34 34 ASN CB C 36.490 0.2 . 260 34 34 ASN N N 112.995 0.2 . 261 34 34 ASN ND2 N 113.099 0.2 . 262 35 35 SER H H 7.990 0.02 . 263 35 35 SER HA H 4.413 0.02 . 264 35 35 SER HB2 H 3.892 0.02 . 265 35 35 SER HB3 H 3.775 0.02 . 266 35 35 SER CA C 57.882 0.2 . 267 35 35 SER CB C 63.770 0.2 . 268 35 35 SER N N 115.545 0.2 . 269 36 36 ASN H H 8.518 0.02 . 270 36 36 ASN HD21 H 6.972 0.02 . 271 36 36 ASN CA C 50.674 0.2 . 272 36 36 ASN CB C 41.799 0.2 . 273 36 36 ASN N N 116.053 0.2 . 274 36 36 ASN ND2 N 113.473 0.2 . 275 37 37 SER H H 8.667 0.02 . 276 37 37 SER HA H 4.715 0.02 . 277 37 37 SER HB2 H 3.707 0.02 . 278 37 37 SER HB3 H 3.379 0.02 . 279 37 37 SER CA C 56.801 0.2 . 280 37 37 SER CB C 64.872 0.2 . 281 37 37 SER N N 113.191 0.2 . 282 38 38 ASP H H 8.848 0.02 . 283 38 38 ASP HA H 4.987 0.02 . 284 38 38 ASP HB2 H 2.936 0.02 . 285 38 38 ASP HB3 H 2.678 0.02 . 286 38 38 ASP CA C 54.201 0.2 . 287 38 38 ASP CB C 39.929 0.2 . 288 38 38 ASP N N 123.962 0.2 . 289 39 39 ILE H H 8.815 0.02 . 290 39 39 ILE HA H 4.871 0.02 . 291 39 39 ILE HB H 2.101 0.02 . 292 39 39 ILE HG12 H 0.898 0.02 . 293 39 39 ILE HG2 H 0.887 0.02 . 294 39 39 ILE HD1 H 0.461 0.02 . 295 39 39 ILE CA C 59.707 0.2 . 296 39 39 ILE CB C 37.086 0.2 . 297 39 39 ILE CD1 C 14.096 0.2 . 298 39 39 ILE N N 121.216 0.2 . 299 40 40 THR H H 8.679 0.02 . 300 40 40 THR HA H 4.288 0.02 . 301 40 40 THR HB H 3.884 0.02 . 302 40 40 THR HG2 H 1.579 0.02 . 303 40 40 THR CB C 68.527 0.2 . 304 40 40 THR N N 122.867 0.2 . 305 41 41 ASP H H 8.539 0.02 . 306 41 41 ASP HA H 3.698 0.02 . 307 41 41 ASP HB2 H 2.348 0.02 . 308 41 41 ASP CA C 53.478 0.2 . 309 41 41 ASP CB C 38.718 0.2 . 310 41 41 ASP N N 114.081 0.2 . 311 42 42 GLN H H 7.718 0.02 . 312 42 42 GLN HA H 4.151 0.02 . 313 42 42 GLN HB3 H 1.776 0.02 . 314 42 42 GLN HG2 H 2.232 0.02 . 315 42 42 GLN HG3 H 2.119 0.02 . 316 42 42 GLN HE21 H 6.774 0.02 . 317 42 42 GLN CA C 55.536 0.2 . 318 42 42 GLN CB C 30.216 0.2 . 319 42 42 GLN CG C 33.253 0.2 . 320 42 42 GLN N N 117.087 0.2 . 321 42 42 GLN NE2 N 112.195 0.2 . 322 43 43 VAL H H 6.902 0.02 . 323 43 43 VAL HA H 4.089 0.02 . 324 43 43 VAL HB H 1.438 0.02 . 325 43 43 VAL HG2 H 0.430 0.02 . 326 43 43 VAL CA C 58.840 0.2 . 327 43 43 VAL CB C 31.273 0.2 . 328 43 43 VAL CG1 C 20.364 0.2 . 329 43 43 VAL N N 109.916 0.2 . 330 44 44 THR H H 8.787 0.02 . 331 44 44 THR HA H 4.315 0.02 . 332 44 44 THR HB H 3.810 0.02 . 333 44 44 THR HG2 H 1.098 0.02 . 334 44 44 THR CA C 61.651 0.2 . 335 44 44 THR CB C 68.890 0.2 . 336 44 44 THR CG2 C 20.626 0.2 . 337 44 44 THR N N 116.272 0.2 . 338 45 45 TRP H H 10.351 0.02 . 339 45 45 TRP HA H 5.245 0.02 . 340 45 45 TRP HB2 H 2.867 0.02 . 341 45 45 TRP HB3 H 2.867 0.02 . 342 45 45 TRP HE1 H 9.582 0.02 . 343 45 45 TRP CA C 55.387 0.2 . 344 45 45 TRP CB C 30.077 0.2 . 345 45 45 TRP N N 132.098 0.2 . 346 45 45 TRP NE1 N 126.233 0.2 . 347 46 46 ASP H H 9.471 0.02 . 348 46 46 ASP HA H 4.857 0.02 . 349 46 46 ASP HB2 H 2.391 0.02 . 350 46 46 ASP CA C 52.797 0.2 . 351 46 46 ASP CB C 45.075 0.2 . 352 46 46 ASP N N 121.897 0.2 . 353 47 47 SER H H 8.502 0.02 . 354 47 47 SER HA H 5.043 0.02 . 355 47 47 SER HB2 H 3.613 0.02 . 356 47 47 SER HB3 H 3.420 0.02 . 357 47 47 SER CA C 53.059 0.2 . 358 47 47 SER CB C 64.880 0.2 . 359 47 47 SER N N 113.805 0.2 . 360 48 48 SER H H 8.517 0.02 . 361 48 48 SER HA H 4.264 0.02 . 362 48 48 SER HB2 H 3.933 0.02 . 363 48 48 SER CA C 59.404 0.2 . 364 48 48 SER CB C 62.026 0.2 . 365 48 48 SER N N 119.614 0.2 . 366 49 49 ASN H H 7.816 0.02 . 367 49 49 ASN HA H 4.898 0.02 . 368 49 49 ASN HB2 H 2.905 0.02 . 369 49 49 ASN HB3 H 2.696 0.02 . 370 49 49 ASN HD21 H 7.335 0.02 . 371 49 49 ASN CA C 52.841 0.2 . 372 49 49 ASN CB C 37.720 0.2 . 373 49 49 ASN N N 118.260 0.2 . 374 49 49 ASN ND2 N 111.780 0.2 . 375 50 50 THR H H 9.049 0.02 . 376 50 50 THR HA H 4.541 0.02 . 377 50 50 THR HB H 4.125 0.02 . 378 50 50 THR HG2 H 1.424 0.02 . 379 50 50 THR CA C 62.137 0.2 . 380 50 50 THR CB C 67.100 0.2 . 381 50 50 THR CG2 C 21.071 0.2 . 382 50 50 THR N N 119.288 0.2 . 383 51 51 ASP H H 8.251 0.02 . 384 51 51 ASP HA H 4.586 0.02 . 385 51 51 ASP HB2 H 2.899 0.02 . 386 51 51 ASP HB3 H 2.686 0.02 . 387 51 51 ASP CA C 54.690 0.2 . 388 51 51 ASP CB C 39.658 0.2 . 389 51 51 ASP N N 118.825 0.2 . 390 52 52 ILE H H 7.169 0.02 . 391 52 52 ILE HA H 3.925 0.02 . 392 52 52 ILE HB H 1.538 0.02 . 393 52 52 ILE HG2 H 0.758 0.02 . 394 52 52 ILE CA C 61.681 0.2 . 395 52 52 ILE CB C 38.896 0.2 . 396 52 52 ILE CG1 C 27.043 0.2 . 397 52 52 ILE CG2 C 15.701 0.2 . 398 52 52 ILE CD1 C 13.094 0.2 . 399 52 52 ILE N N 118.411 0.2 . 400 53 53 LEU H H 7.876 0.02 . 401 53 53 LEU HA H 5.021 0.02 . 402 53 53 LEU HB2 H 1.526 0.02 . 403 53 53 LEU HB3 H 1.415 0.02 . 404 53 53 LEU HD1 H 0.598 0.02 . 405 53 53 LEU HD2 H 0.412 0.02 . 406 53 53 LEU CA C 53.281 0.2 . 407 53 53 LEU CB C 46.405 0.2 . 408 53 53 LEU CG C 25.729 0.2 . 409 53 53 LEU N N 120.126 0.2 . 410 54 54 SER H H 8.650 0.02 . 411 54 54 SER HA H 4.959 0.02 . 412 54 54 SER HB2 H 3.887 0.02 . 413 54 54 SER HB3 H 3.666 0.02 . 414 54 54 SER CA C 54.724 0.2 . 415 54 54 SER CB C 64.417 0.2 . 416 54 54 SER N N 122.252 0.2 . 417 55 55 ILE H H 9.081 0.02 . 418 55 55 ILE HA H 4.901 0.02 . 419 55 55 ILE HB H 1.085 0.02 . 420 55 55 ILE HG2 H 0.575 0.02 . 421 55 55 ILE HD1 H 0.233 0.02 . 422 55 55 ILE CA C 58.868 0.2 . 423 55 55 ILE CB C 41.418 0.2 . 424 55 55 ILE CG1 C 27.454 0.2 . 425 55 55 ILE CD1 C 13.658 0.2 . 426 55 55 ILE N N 123.973 0.2 . 427 56 56 SER H H 7.905 0.02 . 428 56 56 SER HA H 4.387 0.02 . 429 56 56 SER HB2 H 3.761 0.02 . 430 56 56 SER CA C 56.626 0.2 . 431 56 56 SER CB C 63.106 0.2 . 432 56 56 SER N N 119.540 0.2 . 433 57 57 ASN H H 8.945 0.02 . 434 57 57 ASN HA H 5.019 0.02 . 435 57 57 ASN HB2 H 3.325 0.02 . 436 57 57 ASN HB3 H 2.512 0.02 . 437 57 57 ASN HD21 H 8.064 0.02 . 438 57 57 ASN CA C 52.469 0.2 . 439 57 57 ASN CB C 40.090 0.2 . 440 57 57 ASN N N 124.207 0.2 . 441 57 57 ASN ND2 N 118.051 0.2 . 442 58 58 ALA H H 8.150 0.02 . 443 58 58 ALA HA H 4.133 0.02 . 444 58 58 ALA HB H 1.331 0.02 . 445 58 58 ALA CA C 51.287 0.2 . 446 58 58 ALA CB C 18.354 0.2 . 447 58 58 ALA N N 124.301 0.2 . 448 59 59 SER H H 8.377 0.02 . 449 59 59 SER HA H 4.698 0.02 . 450 59 59 SER HB2 H 3.904 0.02 . 451 59 59 SER CA C 60.003 0.2 . 452 59 59 SER CB C 62.574 0.2 . 453 59 59 SER N N 113.299 0.2 . 454 60 60 ASP H H 8.311 0.02 . 455 60 60 ASP HA H 4.661 0.02 . 456 60 60 ASP HB2 H 2.858 0.02 . 457 60 60 ASP HB3 H 2.652 0.02 . 458 60 60 ASP CA C 52.769 0.2 . 459 60 60 ASP CB C 39.712 0.2 . 460 60 60 ASP N N 116.275 0.2 . 461 61 61 SER H H 7.588 0.02 . 462 61 61 SER HA H 4.630 0.02 . 463 61 61 SER HB2 H 4.011 0.02 . 464 61 61 SER HB3 H 3.537 0.02 . 465 61 61 SER CA C 56.180 0.2 . 466 61 61 SER CB C 61.843 0.2 . 467 61 61 SER N N 112.650 0.2 . 468 62 62 HIS H H 8.029 0.02 . 469 62 62 HIS HA H 4.047 0.02 . 470 62 62 HIS HB2 H 3.636 0.02 . 471 62 62 HIS HB3 H 3.391 0.02 . 472 62 62 HIS CA C 56.919 0.2 . 473 62 62 HIS CB C 27.524 0.2 . 474 62 62 HIS N N 119.790 0.2 . 475 63 63 GLY H H 8.733 0.02 . 476 63 63 GLY HA2 H 3.251 0.02 . 477 63 63 GLY CA C 43.653 0.2 . 478 63 63 GLY N N 113.301 0.2 . 479 64 64 LEU H H 7.679 0.02 . 480 64 64 LEU HA H 4.386 0.02 . 481 64 64 LEU HB2 H 1.921 0.02 . 482 64 64 LEU HB3 H 1.216 0.02 . 483 64 64 LEU HD1 H 0.817 0.02 . 484 64 64 LEU HD2 H 0.669 0.02 . 485 64 64 LEU CA C 54.893 0.2 . 486 64 64 LEU CB C 41.463 0.2 . 487 64 64 LEU CG C 25.281 0.2 . 488 64 64 LEU CD2 C 21.974 0.2 . 489 64 64 LEU N N 120.664 0.2 . 490 65 65 ALA H H 9.874 0.02 . 491 65 65 ALA HA H 5.402 0.02 . 492 65 65 ALA HB H 1.259 0.02 . 493 65 65 ALA CA C 49.267 0.2 . 494 65 65 ALA CB C 21.555 0.2 . 495 66 66 SER H H 8.938 0.02 . 496 66 66 SER HA H 4.909 0.02 . 497 66 66 SER HB2 H 3.776 0.02 . 498 66 66 SER HB3 H 3.626 0.02 . 499 66 66 SER CA C 56.645 0.2 . 500 66 66 SER CB C 63.823 0.2 . 501 66 66 SER N N 115.951 0.2 . 502 67 67 THR H H 8.258 0.02 . 503 67 67 THR HA H 4.649 0.02 . 504 67 67 THR HB H 4.238 0.02 . 505 67 67 THR HG2 H 1.216 0.02 . 506 67 67 THR CA C 59.216 0.2 . 507 67 67 THR CB C 69.006 0.2 . 508 67 67 THR CG2 C 21.646 0.2 . 509 67 67 THR N N 113.596 0.2 . 510 68 68 LEU H H 8.616 0.02 . 511 68 68 LEU HA H 4.356 0.02 . 512 68 68 LEU HB2 H 1.450 0.02 . 513 68 68 LEU HD1 H 0.748 0.02 . 514 68 68 LEU CA C 55.112 0.2 . 515 68 68 LEU CB C 42.915 0.2 . 516 68 68 LEU CG C 26.431 0.2 . 517 68 68 LEU CD1 C 24.311 0.2 . 518 68 68 LEU CD2 C 22.583 0.2 . 519 68 68 LEU N N 124.151 0.2 . 520 69 69 ASN H H 7.965 0.02 . 521 69 69 ASN HA H 4.644 0.02 . 522 69 69 ASN HB2 H 2.695 0.02 . 523 69 69 ASN HB3 H 2.620 0.02 . 524 69 69 ASN HD22 H 7.824 0.02 . 525 69 69 ASN CA C 51.456 0.2 . 526 69 69 ASN CB C 42.306 0.2 . 527 69 69 ASN N N 115.821 0.2 . 528 69 69 ASN ND2 N 114.728 0.2 . 529 70 70 GLN H H 8.287 0.02 . 530 70 70 GLN HA H 3.925 0.02 . 531 70 70 GLN HB2 H 1.904 0.02 . 532 70 70 GLN HG2 H 2.210 0.02 . 533 70 70 GLN HE22 H 7.536 0.02 . 534 70 70 GLN CA C 55.237 0.2 . 535 70 70 GLN CB C 29.006 0.2 . 536 70 70 GLN CG C 33.233 0.2 . 537 70 70 GLN N N 114.564 0.2 . 538 70 70 GLN NE2 N 111.694 0.2 . 539 71 71 GLY H H 8.520 0.02 . 540 71 71 GLY HA2 H 4.510 0.02 . 541 71 71 GLY HA3 H 3.762 0.02 . 542 71 71 GLY CA C 43.686 0.2 . 543 71 71 GLY N N 108.006 0.2 . 544 72 72 ASN H H 8.420 0.02 . 545 72 72 ASN HA H 5.473 0.02 . 546 72 72 ASN HB2 H 2.752 0.02 . 547 72 72 ASN HB3 H 2.604 0.02 . 548 72 72 ASN HD21 H 6.840 0.02 . 549 72 72 ASN CA C 51.691 0.2 . 550 72 72 ASN CB C 39.896 0.2 . 551 72 72 ASN N N 117.785 0.2 . 552 72 72 ASN ND2 N 113.025 0.2 . 553 73 73 VAL H H 8.990 0.02 . 554 73 73 VAL HA H 4.531 0.02 . 555 73 73 VAL HB H 2.214 0.02 . 556 73 73 VAL HG2 H 0.995 0.02 . 557 73 73 VAL CA C 58.975 0.2 . 558 73 73 VAL CB C 35.179 0.2 . 559 73 73 VAL CG1 C 21.869 0.2 . 560 73 73 VAL CG2 C 20.487 0.2 . 561 73 73 VAL N N 115.848 0.2 . 562 74 74 LYS H H 8.715 0.02 . 563 74 74 LYS HA H 5.156 0.02 . 564 74 74 LYS HB2 H 1.588 0.02 . 565 74 74 LYS HD2 H 1.391 0.02 . 566 74 74 LYS HD3 H 1.324 0.02 . 567 74 74 LYS HE2 H 2.871 0.02 . 568 74 74 LYS HE3 H 2.686 0.02 . 569 74 74 LYS CA C 53.881 0.2 . 570 74 74 LYS CB C 33.597 0.2 . 571 74 74 LYS CG C 23.774 0.2 . 572 74 74 LYS CD C 27.941 0.2 . 573 74 74 LYS CE C 40.785 0.2 . 574 74 74 LYS N N 123.195 0.2 . 575 75 75 VAL H H 8.975 0.02 . 576 75 75 VAL HA H 4.542 0.02 . 577 75 75 VAL HB H 1.318 0.02 . 578 75 75 VAL HG2 H 0.169 0.02 . 579 75 75 VAL CA C 60.816 0.2 . 580 75 75 VAL CB C 32.483 0.2 . 581 75 75 VAL CG1 C 20.036 0.2 . 582 75 75 VAL N N 129.522 0.2 . 583 76 76 THR H H 8.650 0.02 . 584 76 76 THR HA H 5.066 0.02 . 585 76 76 THR HB H 3.794 0.02 . 586 76 76 THR HG2 H 0.959 0.02 . 587 76 76 THR CA C 59.783 0.2 . 588 76 76 THR CB C 70.733 0.2 . 589 76 76 THR CG2 C 20.485 0.2 . 590 76 76 THR N N 120.548 0.2 . 591 77 77 ALA H H 8.674 0.02 . 592 77 77 ALA HA H 4.380 0.02 . 593 77 77 ALA CA C 48.430 0.2 . 594 77 77 ALA CB C 20.544 0.2 . 595 77 77 ALA N N 126.454 0.2 . 596 78 78 SER H H 8.117 0.02 . 597 78 78 SER HA H 5.376 0.02 . 598 78 78 SER HB2 H 3.597 0.02 . 599 78 78 SER HB3 H 3.490 0.02 . 600 78 78 SER CA C 56.077 0.2 . 601 78 78 SER CB C 65.730 0.2 . 602 78 78 SER N N 113.568 0.2 . 603 79 79 ILE H H 8.446 0.02 . 604 79 79 ILE HA H 4.141 0.02 . 605 79 79 ILE HB H 1.647 0.02 . 606 79 79 ILE HG12 H 1.388 0.02 . 607 79 79 ILE HG2 H 0.925 0.02 . 608 79 79 ILE HD1 H 0.668 0.02 . 609 79 79 ILE CA C 61.124 0.2 . 610 79 79 ILE CB C 38.809 0.2 . 611 79 79 ILE CG1 C 27.941 0.2 . 612 79 79 ILE CG2 C 15.462 0.2 . 613 79 79 ILE CD1 C 13.324 0.2 . 614 79 79 ILE N N 121.071 0.2 . 615 80 80 GLY H H 8.899 0.02 . 616 80 80 GLY HA2 H 3.798 0.02 . 617 80 80 GLY CA C 46.006 0.2 . 618 80 80 GLY N N 117.157 0.2 . 619 81 81 GLY H H 8.742 0.02 . 620 81 81 GLY HA2 H 4.610 0.02 . 621 81 81 GLY HA3 H 2.931 0.02 . 622 81 81 GLY CA C 44.378 0.2 . 623 81 81 GLY N N 110.716 0.2 . 624 82 82 ILE H H 8.188 0.02 . 625 82 82 ILE HA H 4.200 0.02 . 626 82 82 ILE HB H 1.809 0.02 . 627 82 82 ILE HG12 H 1.241 0.02 . 628 82 82 ILE HG13 H 1.071 0.02 . 629 82 82 ILE HG2 H 1.077 0.02 . 630 82 82 ILE HD1 H 0.577 0.02 . 631 82 82 ILE CA C 59.033 0.2 . 632 82 82 ILE CB C 36.777 0.2 . 633 82 82 ILE CG1 C 26.508 0.2 . 634 82 82 ILE CG2 C 16.608 0.2 . 635 82 82 ILE N N 124.112 0.2 . 636 83 83 GLN H H 8.423 0.02 . 637 83 83 GLN HA H 5.395 0.02 . 638 83 83 GLN HB2 H 1.731 0.02 . 639 83 83 GLN HB3 H 2.052 0.02 . 640 83 83 GLN HE22 H 7.418 0.02 . 641 83 83 GLN CA C 53.020 0.2 . 642 83 83 GLN CB C 32.515 0.2 . 643 83 83 GLN N N 122.453 0.2 . 644 83 83 GLN NE2 N 111.905 0.2 . 645 84 84 GLY H H 8.931 0.02 . 646 84 84 GLY HA2 H 4.650 0.02 . 647 84 84 GLY HA3 H 3.562 0.02 . 648 84 84 GLY CA C 43.698 0.2 . 649 84 84 GLY N N 111.437 0.2 . 650 85 85 SER H H 8.710 0.02 . 651 85 85 SER HB2 H 3.748 0.02 . 652 85 85 SER HB3 H 3.880 0.02 . 653 85 85 SER CA C 56.264 0.2 . 654 85 85 SER CB C 66.946 0.2 . 655 85 85 SER N N 113.877 0.2 . 656 86 86 THR H H 8.854 0.02 . 657 86 86 THR HA H 4.772 0.02 . 658 86 86 THR HB H 4.134 0.02 . 659 86 86 THR HG2 H 1.290 0.02 . 660 86 86 THR CA C 60.313 0.2 . 661 86 86 THR CB C 69.953 0.2 . 662 86 86 THR CG2 C 18.125 0.2 . 663 86 86 THR N N 115.389 0.2 . 664 87 87 ASP H H 7.953 0.02 . 665 87 87 ASP HA H 5.436 0.02 . 666 87 87 ASP HB2 H 2.702 0.02 . 667 87 87 ASP CA C 53.796 0.2 . 668 87 87 ASP CB C 42.010 0.2 . 669 87 87 ASP N N 124.623 0.2 . 670 88 88 PHE H H 9.094 0.02 . 671 88 88 PHE HA H 4.931 0.02 . 672 88 88 PHE HB2 H 2.901 0.02 . 673 88 88 PHE HB3 H 2.662 0.02 . 674 88 88 PHE CA C 56.968 0.2 . 675 88 88 PHE CB C 42.884 0.2 . 676 88 88 PHE N N 123.577 0.2 . 677 89 89 LYS H H 7.269 0.02 . 678 89 89 LYS HA H 5.038 0.02 . 679 89 89 LYS HB2 H 1.540 0.02 . 680 89 89 LYS HG3 H 0.972 0.02 . 681 89 89 LYS HD2 H 1.269 0.02 . 682 89 89 LYS HE2 H 2.783 0.02 . 683 89 89 LYS CA C 53.889 0.2 . 684 89 89 LYS CB C 34.669 0.2 . 685 89 89 LYS CG C 23.890 0.2 . 686 89 89 LYS CD C 28.369 0.2 . 687 89 89 LYS CE C 40.775 0.2 . 688 89 89 LYS N N 126.965 0.2 . 689 90 90 VAL H H 9.086 0.02 . 690 90 90 VAL HA H 5.011 0.02 . 691 90 90 VAL HB H 2.418 0.02 . 692 90 90 VAL HG2 H 0.944 0.02 . 693 90 90 VAL CA C 59.547 0.2 . 694 90 90 VAL CB C 30.948 0.2 . 695 90 90 VAL CG1 C 21.137 0.2 . 696 90 90 VAL N N 126.148 0.2 . 697 91 91 THR H H 8.757 0.02 . 698 91 91 THR HA H 4.568 0.02 . 699 91 91 THR HB H 4.421 0.02 . 700 91 91 THR HG2 H 0.960 0.02 . 701 91 91 THR CA C 59.348 0.2 . 702 91 91 THR CB C 68.970 0.2 . 703 91 91 THR CG2 C 20.627 0.2 . 704 91 91 THR N N 120.506 0.2 . 705 92 92 GLN H H 8.380 0.02 . 706 92 92 GLN HA H 4.101 0.02 . 707 92 92 GLN HB2 H 1.986 0.02 . 708 92 92 GLN HG2 H 2.353 0.02 . 709 92 92 GLN HE22 H 7.581 0.02 . 710 92 92 GLN CA C 55.464 0.2 . 711 92 92 GLN CB C 28.554 0.2 . 712 92 92 GLN CG C 32.336 0.2 . 713 92 92 GLN N N 118.559 0.2 . 714 92 92 GLN NE2 N 112.160 0.2 . 715 93 93 ALA H H 8.541 0.02 . 716 93 93 ALA HA H 4.301 0.02 . 717 93 93 ALA HB H 1.345 0.02 . 718 93 93 ALA CA C 51.518 0.2 . 719 93 93 ALA CB C 18.674 0.2 . 720 93 93 ALA N N 124.948 0.2 . 721 94 94 LEU H H 8.490 0.02 . 722 94 94 LEU HA H 4.204 0.02 . 723 94 94 LEU HB2 H 1.510 0.02 . 724 94 94 LEU HB3 H 1.383 0.02 . 725 94 94 LEU HD1 H 0.800 0.02 . 726 94 94 LEU CA C 54.043 0.2 . 727 94 94 LEU CB C 41.232 0.2 . 728 94 94 LEU CG C 25.775 0.2 . 729 94 94 LEU CD1 C 24.193 0.2 . 730 94 94 LEU CD2 C 22.221 0.2 . 731 94 94 LEU N N 122.217 0.2 . 732 95 95 GLU H H 8.359 0.02 . 733 95 95 GLU CA C 55.177 0.2 . 734 95 95 GLU CB C 29.371 0.2 . 735 95 95 GLU N N 121.722 0.2 . 736 96 96 HIS H H 8.415 0.02 . 737 96 96 HIS N N 120.286 0.2 . stop_ save_