data_26062 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the toxin ISTX-I from Ixodes scapularis ; _BMRB_accession_number 26062 _BMRB_flat_file_name bmr26062.str _Entry_type original _Submission_date 2016-06-01 _Accession_date 2016-06-01 _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 Hu Kaifeng . . 2 Liu Jiangxin . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 231 "13C chemical shifts" 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-06-05 original BMRB . stop_ _Original_release_date 2016-06-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A sodium channel inhibitor ISTX-I with a novel structure provides a new hint at the evolutionary link between two toxin folds ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27407029 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rong Mingqiang . . 2 Liu Jiangxin . . 3 Zhang Meilin . . 4 Wang Gan . . 5 Zhao Gang . . 6 Wang Guodong . . 7 Zhang Yaping . . 8 Hu Kaifeng . . 9 Lai Ren . . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_name_full 'Scientific reports' _Journal_volume 6 _Journal_issue . _Journal_ISSN 2045-2322 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 29691 _Page_last 29691 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'toxin ISTX-I from Ixodes scapularis' _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 4793.292 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; GLCSENGDCAADECCVDTVF EGDMVTRSCEKTTGNFTECP GLTPIA ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 CYS 4 SER 5 GLU 6 ASN 7 GLY 8 ASP 9 CYS 10 ALA 11 ALA 12 ASP 13 GLU 14 CYS 15 CYS 16 VAL 17 ASP 18 THR 19 VAL 20 PHE 21 GLU 22 GLY 23 ASP 24 MET 25 VAL 26 THR 27 ARG 28 SER 29 CYS 30 GLU 31 LYS 32 THR 33 THR 34 GLY 35 ASN 36 PHE 37 THR 38 GLU 39 CYS 40 PRO 41 GLY 42 LEU 43 THR 44 PRO 45 ILE 46 ALA 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 'black-legged tick' 6945 Eukaryota Metazoa Ixodes scapularis 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 . 'pET-32a (+)' 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 1 mM 'natural abundance' $entity 8 mM 'natural abundance' MES 10 mM 'natural abundance' 'sodium chloride' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY-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' 0.02 . M pH 5.7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D TOCSY-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 1 1 GLY H H 7.714 . 1 2 1 1 GLY HA2 H 3.785 . 1 3 1 1 GLY HA3 H 3.785 . 1 4 1 1 GLY CA C 45.182 . 1 5 2 2 LEU H H 8.436 . 1 6 2 2 LEU HA H 4.577 . 1 7 2 2 LEU HB2 H 1.613 . 1 8 2 2 LEU HB3 H 1.574 . 1 9 2 2 LEU HG H 1.623 . 1 10 2 2 LEU HD1 H 0.798 . 1 11 2 2 LEU HD2 H 0.850 . 1 12 2 2 LEU CA C 55.390 . 1 13 2 2 LEU CB C 42.546 . 1 14 2 2 LEU CG C 27.087 . 1 15 2 2 LEU CD1 C 23.024 . 1 16 2 2 LEU CD2 C 25.087 . 1 17 3 3 CYS H H 7.923 . 1 18 3 3 CYS HA H 4.791 . 1 19 3 3 CYS HB2 H 3.099 . 1 20 3 3 CYS HB3 H 3.227 . 1 21 4 4 SER H H 8.911 . 1 22 4 4 SER HA H 4.474 . 1 23 4 4 SER HB2 H 3.777 . 1 24 4 4 SER HB3 H 3.838 . 1 25 4 4 SER CA C 58.958 . 1 26 4 4 SER CB C 64.696 . 1 27 5 5 GLU H H 8.046 . 1 28 5 5 GLU HA H 4.495 . 1 29 5 5 GLU HB2 H 1.883 . 1 30 5 5 GLU HB3 H 2.223 . 1 31 5 5 GLU HG2 H 2.205 . 1 32 5 5 GLU HG3 H 2.311 . 1 33 5 5 GLU CA C 54.435 . 1 34 5 5 GLU CB C 30.458 . 1 35 5 5 GLU CG C 32.191 . 1 36 6 6 ASN H H 8.956 . 1 37 6 6 ASN HA H 4.270 . 1 38 6 6 ASN HB2 H 2.679 . 1 39 6 6 ASN HB3 H 2.868 . 1 40 6 6 ASN HD21 H 7.606 . 1 41 6 6 ASN HD22 H 6.937 . 1 42 6 6 ASN CA C 56.623 . 1 43 6 6 ASN CB C 38.041 . 1 44 7 7 GLY H H 8.465 . 1 45 7 7 GLY HA2 H 3.914 . 1 46 7 7 GLY HA3 H 3.842 . 1 47 7 7 GLY CA C 46.005 . 1 48 8 8 ASP H H 7.611 . 1 49 8 8 ASP HA H 4.620 . 1 50 8 8 ASP HB2 H 2.796 . 1 51 8 8 ASP HB3 H 2.994 . 1 52 8 8 ASP CB C 41.111 . 1 53 9 9 CYS H H 7.872 . 1 54 9 9 CYS HA H 4.904 . 1 55 9 9 CYS HB2 H 2.657 . 1 56 9 9 CYS HB3 H 3.414 . 1 57 9 9 CYS CB C 39.884 . 1 58 10 10 ALA H H 7.784 . 1 59 10 10 ALA HA H 4.249 . 1 60 10 10 ALA HB H 1.275 . 1 61 10 10 ALA CA C 51.715 . 1 62 10 10 ALA CB C 19.509 . 1 63 11 11 ALA H H 8.179 . 1 64 11 11 ALA HA H 4.001 . 1 65 11 11 ALA HB H 1.287 . 1 66 11 11 ALA CA C 54.117 . 1 67 11 11 ALA CB C 18.276 . 1 68 12 12 ASP H H 8.150 . 1 69 12 12 ASP HA H 4.379 . 1 70 12 12 ASP HB2 H 2.746 . 1 71 12 12 ASP HB3 H 3.024 . 1 72 12 12 ASP CA C 52.855 . 1 73 12 12 ASP CB C 37.491 . 1 74 13 13 GLU H H 7.644 . 1 75 13 13 GLU HA H 4.906 . 1 76 13 13 GLU HB2 H 1.613 . 1 77 13 13 GLU HB3 H 2.110 . 1 78 13 13 GLU HG2 H 1.844 . 1 79 13 13 GLU HG3 H 2.245 . 1 80 13 13 GLU CA C 54.279 . 1 81 13 13 GLU CB C 33.587 . 1 82 13 13 GLU CG C 34.211 . 1 83 14 14 CYS H H 8.562 . 1 84 14 14 CYS HA H 4.836 . 1 85 14 14 CYS HB2 H 2.562 . 1 86 14 14 CYS HB3 H 2.980 . 1 87 14 14 CYS CA C 52.564 . 1 88 14 14 CYS CB C 42.391 . 1 89 15 15 CYS H H 9.017 . 1 90 15 15 CYS HA H 4.790 . 1 91 15 15 CYS HB2 H 2.698 . 1 92 15 15 CYS HB3 H 2.698 . 1 93 15 15 CYS CA C 55.772 . 1 94 15 15 CYS CB C 39.212 . 1 95 16 16 VAL H H 8.676 . 1 96 16 16 VAL HA H 4.475 . 1 97 16 16 VAL HB H 1.972 . 1 98 16 16 VAL HG1 H 0.714 . 1 99 16 16 VAL HG2 H 0.743 . 1 100 16 16 VAL CA C 60.302 . 1 101 16 16 VAL CB C 35.546 . 1 102 16 16 VAL CG1 C 19.855 . 1 103 16 16 VAL CG2 C 21.521 . 1 104 17 17 ASP H H 8.606 . 1 105 17 17 ASP HA H 4.957 . 1 106 17 17 ASP HB2 H 2.496 . 1 107 17 17 ASP HB3 H 2.674 . 1 108 17 17 ASP CA C 53.339 . 1 109 17 17 ASP CB C 38.756 . 1 110 18 18 THR H H 8.762 . 1 111 18 18 THR HA H 4.370 . 1 112 18 18 THR HB H 3.898 . 1 113 18 18 THR HG2 H 0.923 . 1 114 18 18 THR CA C 61.552 . 1 115 18 18 THR CB C 70.647 . 1 116 18 18 THR CG2 C 21.456 . 1 117 19 19 VAL H H 8.147 . 1 118 19 19 VAL HA H 4.361 . 1 119 19 19 VAL HB H 1.836 . 1 120 19 19 VAL HG1 H 0.724 . 1 121 19 19 VAL HG2 H 0.783 . 1 122 19 19 VAL CA C 61.921 . 1 123 19 19 VAL CB C 33.067 . 1 124 19 19 VAL CG1 C 21.129 . 1 125 19 19 VAL CG2 C 21.039 . 1 126 20 20 PHE H H 8.802 . 1 127 20 20 PHE HA H 4.732 . 1 128 20 20 PHE HB2 H 2.921 . 1 129 20 20 PHE HB3 H 2.964 . 1 130 20 20 PHE HD1 H 7.159 . 1 131 20 20 PHE HD2 H 7.159 . 1 132 20 20 PHE HE1 H 7.207 . 1 133 20 20 PHE HE2 H 7.207 . 1 134 20 20 PHE CA C 56.978 . 1 135 20 20 PHE CB C 40.819 . 1 136 20 20 PHE CD1 C 131.499 . 1 137 20 20 PHE CD2 C 131.499 . 1 138 20 20 PHE CE1 C 131.487 . 1 139 20 20 PHE CE2 C 131.487 . 1 140 21 21 GLU H H 8.366 . 1 141 21 21 GLU HA H 4.016 . 1 142 21 21 GLU HB2 H 1.772 . 1 143 21 21 GLU HB3 H 1.968 . 1 144 21 21 GLU HG2 H 1.962 . 1 145 21 21 GLU HG3 H 2.095 . 1 146 21 21 GLU CA C 55.899 . 1 147 21 21 GLU CB C 27.990 . 1 148 21 21 GLU CG C 32.803 . 1 149 22 22 GLY H H 8.456 . 1 150 22 22 GLY HA2 H 3.971 . 1 151 22 22 GLY HA3 H 3.529 . 1 152 22 22 GLY CA C 46.383 . 1 153 23 23 ASP H H 8.244 . 1 154 23 23 ASP HA H 4.603 . 1 155 23 23 ASP HB2 H 2.843 . 1 156 23 23 ASP HB3 H 2.843 . 1 157 23 23 ASP CA C 52.907 . 1 158 23 23 ASP CB C 38.630 . 1 159 24 24 MET H H 7.990 . 1 160 24 24 MET HA H 4.571 . 1 161 24 24 MET HB2 H 2.420 . 1 162 24 24 MET HB3 H 2.481 . 1 163 24 24 MET HG2 H 1.974 . 1 164 24 24 MET HG3 H 1.974 . 1 165 24 24 MET HE H 1.973 . 1 166 24 24 MET CA C 55.181 . 1 167 24 24 MET CB C 31.917 . 1 168 24 24 MET CG C 33.412 . 1 169 24 24 MET CE C 16.931 . 1 170 25 25 VAL H H 8.361 . 1 171 25 25 VAL HA H 4.501 . 1 172 25 25 VAL HB H 1.836 . 1 173 25 25 VAL HG1 H 0.722 . 1 174 25 25 VAL HG2 H 0.777 . 1 175 25 25 VAL CA C 61.914 . 1 176 25 25 VAL CB C 33.464 . 1 177 25 25 VAL CG1 C 21.122 . 1 178 25 25 VAL CG2 C 21.042 . 1 179 26 26 THR H H 8.547 . 1 180 26 26 THR HA H 4.490 . 1 181 26 26 THR HB H 3.945 . 1 182 26 26 THR HG2 H 0.990 . 1 183 26 26 THR CA C 60.630 . 1 184 26 26 THR CB C 70.718 . 1 185 26 26 THR CG2 C 20.940 . 1 186 27 27 ARG H H 8.225 . 1 187 27 27 ARG HA H 5.107 . 1 188 27 27 ARG HB2 H 1.714 . 1 189 27 27 ARG HB3 H 1.714 . 1 190 27 27 ARG HG2 H 1.457 . 1 191 27 27 ARG HG3 H 1.457 . 1 192 27 27 ARG HD2 H 2.967 . 1 193 27 27 ARG HD3 H 3.016 . 1 194 27 27 ARG HE H 6.923 . 1 195 27 27 ARG CA C 55.546 . 1 196 27 27 ARG CB C 32.316 . 1 197 27 27 ARG CG C 27.597 . 1 198 27 27 ARG CD C 43.926 . 1 199 28 28 SER H H 8.680 . 1 200 28 28 SER HA H 4.889 . 1 201 28 28 SER HB2 H 3.642 . 1 202 28 28 SER HB3 H 3.642 . 1 203 28 28 SER CA C 57.534 . 1 204 28 28 SER CB C 66.541 . 1 205 29 29 CYS H H 8.181 . 1 206 29 29 CYS HA H 5.114 . 1 207 29 29 CYS HB2 H 2.678 . 1 208 29 29 CYS HB3 H 2.897 . 1 209 29 29 CYS CA C 54.668 . 1 210 29 29 CYS CB C 39.889 . 1 211 30 30 GLU H H 9.198 . 1 212 30 30 GLU HA H 4.691 . 1 213 30 30 GLU HB2 H 1.658 . 1 214 30 30 GLU HB3 H 2.033 . 1 215 30 30 GLU HG2 H 2.274 . 1 216 30 30 GLU HG3 H 2.274 . 1 217 30 30 GLU CA C 54.092 . 1 218 30 30 GLU CB C 31.967 . 1 219 30 30 GLU CG C 32.429 . 1 220 31 31 LYS H H 8.735 . 1 221 31 31 LYS HA H 4.409 . 1 222 31 31 LYS HB2 H 1.714 . 1 223 31 31 LYS HB3 H 1.811 . 1 224 31 31 LYS HG2 H 1.432 . 1 225 31 31 LYS HG3 H 1.476 . 1 226 31 31 LYS HD2 H 1.621 . 1 227 31 31 LYS HD3 H 1.621 . 1 228 31 31 LYS HE2 H 2.931 . 1 229 31 31 LYS HE3 H 2.931 . 1 230 31 31 LYS HZ H 7.467 . 1 231 31 31 LYS CA C 57.022 . 1 232 31 31 LYS CB C 32.905 . 1 233 31 31 LYS CG C 25.025 . 1 234 31 31 LYS CD C 29.112 . 1 235 31 31 LYS CE C 42.095 . 1 236 32 32 THR H H 8.279 . 1 237 32 32 THR HA H 4.358 . 1 238 32 32 THR HB H 4.110 . 1 239 32 32 THR HG2 H 1.004 . 1 240 32 32 THR CA C 61.434 . 1 241 32 32 THR CB C 69.840 . 1 242 32 32 THR CG2 C 21.790 . 1 243 33 33 THR H H 8.149 . 1 244 33 33 THR HA H 4.338 . 1 245 33 33 THR HB H 4.187 . 1 246 33 33 THR HG2 H 1.116 . 1 247 33 33 THR CA C 61.694 . 1 248 33 33 THR CB C 69.959 . 1 249 33 33 THR CG2 C 21.395 . 1 250 34 34 GLY H H 8.243 . 1 251 34 34 GLY HA2 H 3.896 . 1 252 34 34 GLY HA3 H 3.778 . 1 253 34 34 GLY CA C 45.205 . 1 254 35 35 ASN H H 8.240 . 1 255 35 35 ASN HA H 4.549 . 1 256 35 35 ASN HB2 H 2.523 . 1 257 35 35 ASN HB3 H 2.569 . 1 258 35 35 ASN HD21 H 7.427 . 1 259 35 35 ASN HD22 H 6.780 . 1 260 35 35 ASN CA C 53.289 . 1 261 35 35 ASN CB C 38.557 . 1 262 36 36 PHE H H 8.068 . 1 263 36 36 PHE HA H 4.581 . 1 264 36 36 PHE HB2 H 2.981 . 1 265 36 36 PHE HB3 H 3.122 . 1 266 36 36 PHE HD1 H 7.146 . 1 267 36 36 PHE HD2 H 7.146 . 1 268 36 36 PHE HE1 H 7.225 . 1 269 36 36 PHE HE2 H 7.225 . 1 270 36 36 PHE CA C 57.806 . 1 271 36 36 PHE CB C 39.259 . 1 272 36 36 PHE CE1 C 131.488 . 1 273 36 36 PHE CE2 C 131.488 . 1 274 37 37 THR H H 8.046 . 1 275 37 37 THR HA H 4.110 . 1 276 37 37 THR HB H 4.096 . 1 277 37 37 THR HG2 H 1.047 . 1 278 37 37 THR CA C 62.448 . 1 279 37 37 THR CB C 69.437 . 1 280 37 37 THR CG2 C 21.711 . 1 281 38 38 GLU H H 7.775 . 1 282 38 38 GLU HA H 4.351 . 1 283 38 38 GLU HB2 H 1.835 . 1 284 38 38 GLU HB3 H 2.011 . 1 285 38 38 GLU HG2 H 2.304 . 1 286 38 38 GLU HG3 H 2.304 . 1 287 38 38 GLU CA C 54.983 . 1 288 38 38 GLU CB C 29.606 . 1 289 38 38 GLU CG C 32.685 . 1 290 39 39 CYS H H 8.545 . 1 291 39 39 CYS HA H 4.799 . 1 292 39 39 CYS HB2 H 2.655 . 1 293 39 39 CYS HB3 H 3.131 . 1 294 39 39 CYS CA C 53.291 . 1 295 39 39 CYS CB C 38.357 . 1 296 40 40 PRO HA H 4.351 . 1 297 40 40 PRO HB2 H 1.872 . 1 298 40 40 PRO HB3 H 2.200 . 1 299 40 40 PRO HG2 H 1.882 . 1 300 40 40 PRO HG3 H 1.962 . 1 301 40 40 PRO HD2 H 3.526 . 1 302 40 40 PRO HD3 H 3.681 . 1 303 40 40 PRO CA C 63.300 . 1 304 40 40 PRO CB C 32.052 . 1 305 40 40 PRO CG C 27.378 . 1 306 40 40 PRO CD C 50.485 . 1 307 41 41 GLY H H 8.401 . 1 308 41 41 GLY HA2 H 3.898 . 1 309 41 41 GLY HA3 H 3.792 . 1 310 41 41 GLY CA C 45.145 . 1 311 42 42 LEU H H 8.090 . 1 312 42 42 LEU HA H 4.353 . 1 313 42 42 LEU HB2 H 1.469 . 1 314 42 42 LEU HB3 H 1.530 . 1 315 42 42 LEU HG H 1.507 . 1 316 42 42 LEU HD1 H 0.736 . 1 317 42 42 LEU HD2 H 0.779 . 1 318 42 42 LEU CA C 54.989 . 1 319 42 42 LEU CB C 42.701 . 1 320 42 42 LEU CG C 27.006 . 1 321 42 42 LEU CD1 C 23.568 . 1 322 42 42 LEU CD2 C 25.028 . 1 323 43 43 THR H H 8.103 . 1 324 43 43 THR HA H 4.505 . 1 325 43 43 THR HB H 4.054 . 1 326 43 43 THR HG2 H 1.157 . 1 327 43 43 THR CA C 59.856 . 1 328 43 43 THR CB C 69.670 . 1 329 43 43 THR CG2 C 21.404 . 1 330 44 44 PRO HA H 4.354 . 1 331 44 44 PRO HB2 H 2.184 . 1 332 44 44 PRO HB3 H 1.804 . 1 333 44 44 PRO HG2 H 1.952 . 1 334 44 44 PRO HG3 H 1.877 . 1 335 44 44 PRO HD2 H 3.617 . 1 336 44 44 PRO HD3 H 3.771 . 1 337 44 44 PRO CA C 63.143 . 1 338 44 44 PRO CB C 32.082 . 1 339 44 44 PRO CG C 27.375 . 1 340 44 44 PRO CD C 51.099 . 1 341 45 45 ILE H H 8.129 . 1 342 45 45 ILE HA H 4.042 . 1 343 45 45 ILE HB H 1.754 . 1 344 45 45 ILE HG12 H 1.102 . 1 345 45 45 ILE HG13 H 1.416 . 1 346 45 45 ILE HG2 H 0.845 . 1 347 45 45 ILE HD1 H 0.775 . 1 348 45 45 ILE CA C 61.070 . 1 349 45 45 ILE CB C 38.895 . 1 350 45 45 ILE CG1 C 27.163 . 1 351 45 45 ILE CG2 C 17.357 . 1 352 45 45 ILE CD1 C 12.913 . 1 353 46 46 ALA H H 8.192 . 1 354 46 46 ALA HA H 4.191 . 1 355 46 46 ALA HB H 1.292 . 1 356 46 46 ALA CA C 52.173 . 1 357 46 46 ALA CB C 19.382 . 1 stop_ save_