data_17681 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of a Short-chain LaIT1 from the Venom of Scorpion Liocheles australasiae ; _BMRB_accession_number 17681 _BMRB_flat_file_name bmr17681.str _Entry_type original _Submission_date 2011-06-01 _Accession_date 2011-06-01 _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 Horita Shoichiro . . 2 Miyakawa Takuya . . 3 Nagata Koji . . 4 Tanokura Masaru . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 191 "13C chemical shifts" 100 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-25 original author . stop_ _Original_release_date 2011-08-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a short-chain insecticidal toxin LaIT1 from the venom of scorpion Liocheles australasiae' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21782787 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Horita Shoichiro . . 2 Matsushita Nobuto . . 3 Kawachi Tomoyuki . . 4 Ayabe Reed . . 5 Miyashita Masahiro . . 6 Miyakawa Takuya . . 7 Nakagawa Yoshiaki . . 8 Nagata Koji . . 9 Miyagawa Hisashi . . 10 Tanokura Masaru . . stop_ _Journal_abbreviation 'Biochem. Biophys. Res. Commun.' _Journal_volume 411 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 738 _Page_last 744 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'short chain LaIT 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LaIt_1 $LaIt_1 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_LaIt_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 4215.021 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 36 _Mol_residue_sequence ; DFPLSKEYETCVRPRKCQPP LKCNKAQICVDPKKGW ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 PHE 3 PRO 4 LEU 5 SER 6 LYS 7 GLU 8 TYR 9 GLU 10 THR 11 CYS 12 VAL 13 ARG 14 PRO 15 ARG 16 LYS 17 CYS 18 GLN 19 PRO 20 PRO 21 LEU 22 LYS 23 CYS 24 ASN 25 LYS 26 ALA 27 GLN 28 ILE 29 CYS 30 VAL 31 ASP 32 PRO 33 LYS 34 LYS 35 GLY 36 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 PDB 2LDS "Solution Structure Of A Short-Chain Lait1 From The Venom Of Scorpion Liocheles Australasiae" 100.00 36 100.00 100.00 8.52e-17 SP P0C5F2 "RecName: Full=Insecticidal toxin LaIT1 [Liocheles australasiae]" 100.00 36 100.00 100.00 8.52e-17 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $LaIt_1 'Liocheles australasiae' 431266 Eukaryota Metazoa Liocheles australasiae 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 $LaIt_1 'recombinant technology' . Escherichia coli BL21(DE3) pET32a 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 H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' MES 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' $LaIt_1 1.5 mM '[U-13C; U-15N; U-1H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version v2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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 pH 6.0 . 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 water C 13 protons ppm . na indirect . . . 0.251449530 water H 1 protons ppm . na direct . . . 1.000000000 water N 15 protons ppm . 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 HNCO' '3D HN(CO)CA' '3D CBCA(CO)NH' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D HCCH-COSY' '2D 1H-13C 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 LaIt_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP H H 8.225 0.001 1 2 1 1 ASP HA H 4.519 0.007 1 3 1 1 ASP HB2 H 2.416 0.005 2 4 1 1 ASP HB3 H 2.516 0.002 2 5 1 1 ASP CA C 54.062 0 1 6 1 1 ASP CB C 41.515 0.024 1 7 1 1 ASP N N 122.299 0.011 1 8 2 2 PHE H H 8.111 0.003 1 9 2 2 PHE HA H 4.795 0.021 1 10 2 2 PHE HB2 H 2.775 0.018 2 11 2 2 PHE HB3 H 3.085 0.014 2 12 2 2 PHE HD1 H 7.258 0.013 3 13 2 2 PHE HD2 H 7.258 0.013 3 14 2 2 PHE HE1 H 7.258 0.013 3 15 2 2 PHE HE2 H 7.258 0.013 3 16 2 2 PHE CA C 55.848 0 1 17 2 2 PHE CB C 39.777 0.026 1 18 2 2 PHE N N 120.168 0.04 1 19 3 3 PRO HA H 4.543 0.003 1 20 3 3 PRO HB2 H 1.918 0.009 2 21 3 3 PRO HB3 H 2.328 0.008 2 22 3 3 PRO HD2 H 3.648 0.002 2 23 3 3 PRO HD3 H 3.851 0.003 2 24 3 3 PRO CA C 62.381 0.011 1 25 3 3 PRO CB C 32.059 0.027 1 26 3 3 PRO CD C 50.554 0.018 1 27 4 4 LEU H H 8.549 0.014 1 28 4 4 LEU HA H 4.595 0.008 1 29 4 4 LEU HB2 H 1.182 0.006 2 30 4 4 LEU HB3 H 1.748 0.013 2 31 4 4 LEU HG H 0.976 0.012 1 32 4 4 LEU HD1 H 0.84 0.017 2 33 4 4 LEU HD2 H 1.798 0 2 34 4 4 LEU CA C 55.081 0.08 1 35 4 4 LEU CB C 42.364 0.013 1 36 4 4 LEU CG C 26.354 0.005 1 37 4 4 LEU CD1 C 23.568 0.008 2 38 4 4 LEU CD2 C 26.935 0 2 39 4 4 LEU N N 122.876 0.012 1 40 5 5 SER H H 9.307 0.023 1 41 5 5 SER HA H 4.441 0.018 1 42 5 5 SER HB2 H 3.817 0.002 2 43 5 5 SER HB3 H 3.846 0.001 2 44 5 5 SER CA C 59.423 0.021 1 45 5 5 SER CB C 66.092 0.022 1 46 5 5 SER N N 121.367 0.007 1 47 6 6 LYS H H 8.804 0.009 1 48 6 6 LYS HA H 4.223 0.008 1 49 6 6 LYS HB2 H 1.503 0.002 2 50 6 6 LYS HB3 H 1.977 0.005 2 51 6 6 LYS HG2 H 1.369 0.002 2 52 6 6 LYS HG3 H 1.503 0.001 2 53 6 6 LYS HD2 H 1.657 0 2 54 6 6 LYS HD3 H 1.657 0 2 55 6 6 LYS HE2 H 3.032 0.005 2 56 6 6 LYS HE3 H 3.032 0.005 2 57 6 6 LYS CA C 54.22 0.024 1 58 6 6 LYS CB C 33.256 0.023 1 59 6 6 LYS CG C 25.135 0.033 1 60 6 6 LYS N N 122.742 0.028 1 61 7 7 GLU H H 8.034 0.017 1 62 7 7 GLU HA H 3.266 0.004 1 63 7 7 GLU HB2 H 1.651 0 2 64 7 7 GLU HB3 H 1.651 0 2 65 7 7 GLU HG2 H 1.194 0.003 2 66 7 7 GLU HG3 H 1.663 0.007 2 67 7 7 GLU CA C 59.098 0.019 1 68 7 7 GLU CB C 29.29 0 1 69 7 7 GLU CG C 35.626 0.016 1 70 7 7 GLU N N 120.659 0.023 1 71 8 8 TYR H H 9.324 0.01 1 72 8 8 TYR HA H 3.935 0.009 1 73 8 8 TYR HB2 H 3.296 0.003 2 74 8 8 TYR HB3 H 3.41 0.008 2 75 8 8 TYR HD1 H 7.019 0.005 3 76 8 8 TYR HD2 H 7.019 0.005 3 77 8 8 TYR HE1 H 6.797 0.003 3 78 8 8 TYR HE2 H 6.797 0.003 3 79 8 8 TYR CA C 60.557 0.003 1 80 8 8 TYR CB C 35.248 0.042 1 81 8 8 TYR CD1 C 132.536 0 3 82 8 8 TYR CE1 C 118.327 0 3 83 8 8 TYR N N 116.938 0.038 1 84 9 9 GLU H H 8.132 0.013 1 85 9 9 GLU HA H 4.507 0.003 1 86 9 9 GLU HB2 H 2.088 0.002 2 87 9 9 GLU HB3 H 2.368 0.002 2 88 9 9 GLU CA C 55.436 0 1 89 9 9 GLU CB C 30.638 0.012 1 90 9 9 GLU N N 119.307 0.038 1 91 10 10 THR H H 8.095 0.006 1 92 10 10 THR HA H 4.586 0.003 1 93 10 10 THR HB H 4.307 0.01 1 94 10 10 THR HG2 H 1.125 0.012 1 95 10 10 THR CA C 61.753 0.012 1 96 10 10 THR CB C 69.408 0.026 1 97 10 10 THR CG2 C 19.894 0.06 1 98 10 10 THR N N 112.232 0.016 1 99 11 11 CYS H H 8.344 0.012 1 100 11 11 CYS HA H 4.533 0.009 1 101 11 11 CYS HB2 H 2.952 0.009 2 102 11 11 CYS HB3 H 3.273 0.006 2 103 11 11 CYS CA C 55.588 0.069 1 104 11 11 CYS CB C 44.094 0.045 1 105 11 11 CYS N N 119.943 0.018 1 106 12 12 VAL H H 7.402 0.011 1 107 12 12 VAL HA H 3.811 0.004 1 108 12 12 VAL HB H 1.804 0.007 1 109 12 12 VAL HG1 H 1.005 0.001 2 110 12 12 VAL HG2 H 1.01 0 2 111 12 12 VAL CA C 63.381 0.052 1 112 12 12 VAL CB C 32.099 0 1 113 12 12 VAL CG1 C 21.909 0.044 2 114 12 12 VAL CG2 C 20.785 0 2 115 12 12 VAL N N 121.481 0.021 1 116 13 13 ARG H H 8.598 0.005 1 117 13 13 ARG HA H 4.303 0.008 1 118 13 13 ARG CA C 55.594 0 1 119 13 13 ARG CB C 29.255 0 1 120 13 13 ARG N N 129.794 0.045 1 121 14 14 PRO HA H 4.555 0.002 1 122 14 14 PRO HB2 H 2.085 0.005 2 123 14 14 PRO HB3 H 2.43 0.004 2 124 14 14 PRO HG2 H 1.542 0 2 125 14 14 PRO HG3 H 1.994 0.013 2 126 14 14 PRO HD2 H 3.293 0.008 2 127 14 14 PRO HD3 H 3.543 0.02 2 128 14 14 PRO CA C 63.969 0.006 1 129 14 14 PRO CB C 33.342 0.057 1 130 14 14 PRO CG C 24.423 0.061 1 131 14 14 PRO CD C 49.322 0.023 1 132 15 15 ARG H H 8.693 0.012 1 133 15 15 ARG HA H 4.278 0.006 1 134 15 15 ARG HB2 H 1.526 0.008 2 135 15 15 ARG HB3 H 1.671 0.007 2 136 15 15 ARG HG2 H 1.346 0.004 2 137 15 15 ARG HG3 H 1.346 0.004 2 138 15 15 ARG HD2 H 2.801 0 2 139 15 15 ARG HD3 H 2.833 0 2 140 15 15 ARG CA C 56.888 0 1 141 15 15 ARG CB C 30.539 0.042 1 142 15 15 ARG CG C 28.223 0.012 1 143 15 15 ARG CD C 43.052 0.004 1 144 15 15 ARG N N 126.618 0.021 1 145 16 16 LYS H H 8.609 0.002 1 146 16 16 LYS HA H 4.541 0.005 1 147 16 16 LYS HB3 H 1.815 0.003 2 148 16 16 LYS HG2 H 1.382 0.005 2 149 16 16 LYS CA C 54.204 0 1 150 16 16 LYS CB C 36.222 0.011 1 151 16 16 LYS N N 119.478 0.075 1 152 17 17 CYS H H 8.815 0.005 1 153 17 17 CYS HA H 4.599 0.009 1 154 17 17 CYS HB2 H 2.314 0.007 2 155 17 17 CYS HB3 H 2.666 0.009 2 156 17 17 CYS CA C 54.273 0.108 1 157 17 17 CYS CB C 39.626 0.023 1 158 17 17 CYS N N 117.793 0.018 1 159 18 18 GLN H H 9.357 0.007 1 160 18 18 GLN HA H 4.268 0.01 1 161 18 18 GLN HB2 H 1.833 0.003 2 162 18 18 GLN HB3 H 1.959 0.003 2 163 18 18 GLN HG2 H 2.246 0.001 2 164 18 18 GLN HG3 H 2.439 0.004 2 165 18 18 GLN HE21 H 6.834 0 2 166 18 18 GLN HE22 H 7.473 0 2 167 18 18 GLN CA C 53.981 0.027 1 168 18 18 GLN CB C 29.268 0.026 1 169 18 18 GLN CG C 33.022 0.071 1 170 18 18 GLN N N 125.666 0.026 1 171 18 18 GLN NE2 N 111.695 0 1 172 19 19 PRO HB2 H 1.791 0.002 2 173 19 19 PRO HB3 H 2.348 0 2 174 19 19 PRO HG2 H 2.01 0 2 175 19 19 PRO HG3 H 2.113 0.002 2 176 19 19 PRO HD2 H 3.665 0.018 2 177 19 19 PRO HD3 H 4.088 0.013 2 178 19 19 PRO CB C 30.732 0.021 1 179 19 19 PRO CG C 28.08 0.021 1 180 19 19 PRO CD C 50.786 0.038 1 181 20 20 PRO HA H 4.666 0.007 1 182 20 20 PRO HB2 H 1.969 0 2 183 20 20 PRO HB3 H 2.476 0.012 2 184 20 20 PRO HG2 H 1.541 0 2 185 20 20 PRO HG3 H 1.963 0 2 186 20 20 PRO HD2 H 3.32 0.008 2 187 20 20 PRO HD3 H 3.521 0.002 2 188 20 20 PRO CA C 64.107 0.04 1 189 20 20 PRO CB C 32.51 0.007 1 190 20 20 PRO CG C 24.349 0.006 1 191 20 20 PRO CD C 49.13 0.041 1 192 21 21 LEU H H 8.711 0.007 1 193 21 21 LEU HA H 4.184 0.008 1 194 21 21 LEU HB2 H 1.028 0.009 2 195 21 21 LEU HB3 H 1.885 0.005 2 196 21 21 LEU HG H 0.754 0.002 1 197 21 21 LEU HD1 H 0.564 0.018 2 198 21 21 LEU HD2 H 1.694 0.003 2 199 21 21 LEU CA C 55.562 0.042 1 200 21 21 LEU CB C 41.751 0.018 1 201 21 21 LEU CG C 26.4 0.091 1 202 21 21 LEU CD1 C 21.566 0.037 2 203 21 21 LEU CD2 C 26.879 0 2 204 21 21 LEU N N 122.986 0.025 1 205 22 22 LYS H H 9.008 0.015 1 206 22 22 LYS HA H 4.544 0.004 1 207 22 22 LYS HB2 H 1.537 0.001 2 208 22 22 LYS HG2 H 1.244 0.004 2 209 22 22 LYS HG3 H 1.277 0.004 2 210 22 22 LYS CA C 53.608 0 1 211 22 22 LYS CB C 36.331 0.011 1 212 22 22 LYS CG C 24.553 0.036 1 213 22 22 LYS N N 118.732 0.032 1 214 23 23 CYS H H 8.65 0.014 1 215 23 23 CYS HA H 4.71 0.017 1 216 23 23 CYS HB2 H 3.038 0.011 2 217 23 23 CYS HB3 H 3.12 0.007 2 218 23 23 CYS CB C 40.073 0.013 1 219 23 23 CYS N N 123.466 0.031 1 220 24 24 ASN H H 8.862 0.011 1 221 24 24 ASN HA H 4.756 0.003 1 222 24 24 ASN HB2 H 2.74 0.005 2 223 24 24 ASN HB3 H 3.648 0.007 2 224 24 24 ASN HD21 H 6.653 0.009 2 225 24 24 ASN HD22 H 7.06 0.009 2 226 24 24 ASN CA C 51.925 0 1 227 24 24 ASN CB C 38.905 0.03 1 228 24 24 ASN N N 130.764 0.025 1 229 24 24 ASN ND2 N 109.768 0.05 1 230 25 25 LYS H H 8.268 0.008 1 231 25 25 LYS HA H 4.022 0.008 1 232 25 25 LYS HB2 H 1.813 0 2 233 25 25 LYS HB3 H 1.813 0 2 234 25 25 LYS CA C 58.98 0.036 1 235 25 25 LYS CB C 31.875 0 1 236 25 25 LYS N N 117.853 0.021 1 237 26 26 ALA H H 7.285 0.008 1 238 26 26 ALA HA H 4.37 0.005 1 239 26 26 ALA HB H 1.365 0.004 1 240 26 26 ALA CA C 51.595 0.061 1 241 26 26 ALA CB C 18.192 0.004 1 242 26 26 ALA N N 122.085 0.025 1 243 27 27 GLN H H 8.217 0.011 1 244 27 27 GLN HA H 3.827 0.006 1 245 27 27 GLN HB2 H 1.819 0.004 2 246 27 27 GLN HB3 H 2.364 0.004 2 247 27 27 GLN HG2 H 2.088 0.003 2 248 27 27 GLN HG3 H 2.154 0.008 2 249 27 27 GLN HE21 H 6.775 0.008 2 250 27 27 GLN HE22 H 7.526 0.001 2 251 27 27 GLN CA C 57.322 0.037 1 252 27 27 GLN CB C 26.287 0.024 1 253 27 27 GLN CG C 35.135 0.025 1 254 27 27 GLN N N 112.592 0.02 1 255 27 27 GLN NE2 N 112.444 0.058 1 256 28 28 ILE H H 7.727 0.009 1 257 28 28 ILE HA H 4.631 0.005 1 258 28 28 ILE HB H 1.422 0.016 1 259 28 28 ILE HG12 H 0.942 0.006 2 260 28 28 ILE HG13 H 1.244 0.009 2 261 28 28 ILE HG2 H 0.727 0.008 1 262 28 28 ILE HD1 H 0.756 0.002 1 263 28 28 ILE CA C 59.43 0.028 1 264 28 28 ILE CB C 41.862 0.015 1 265 28 28 ILE CG1 C 26.101 0.094 1 266 28 28 ILE CG2 C 18.119 0.063 1 267 28 28 ILE CD1 C 13.28 0.012 1 268 28 28 ILE N N 117.853 0.018 1 269 29 29 CYS H H 8.151 0.011 1 270 29 29 CYS HA H 4.965 0.012 1 271 29 29 CYS HB2 H 2.382 0.005 2 272 29 29 CYS HB3 H 3.009 0.01 2 273 29 29 CYS CA C 54.759 0.054 1 274 29 29 CYS CB C 40.213 0.027 1 275 29 29 CYS N N 121.223 0.02 1 276 30 30 VAL H H 9.37 0.009 1 277 30 30 VAL HA H 4.77 0.016 1 278 30 30 VAL HB H 1.935 0.008 1 279 30 30 VAL HG1 H 0.691 0.001 2 280 30 30 VAL HG2 H 0.744 0.002 2 281 30 30 VAL CA C 58.888 0 1 282 30 30 VAL CB C 36.172 0.021 1 283 30 30 VAL CG1 C 21.961 0.003 2 284 30 30 VAL CG2 C 18.881 0.004 2 285 30 30 VAL N N 117.79 0.023 1 286 31 31 ASP H H 9.17 0.01 1 287 31 31 ASP HA H 4.745 0.004 1 288 31 31 ASP HB2 H 2.326 0.012 2 289 31 31 ASP HB3 H 2.789 0.006 2 290 31 31 ASP CA C 50.856 0 1 291 31 31 ASP CB C 42.34 0.026 1 292 31 31 ASP N N 122.993 0.023 1 293 32 32 PRO HA H 4.402 0.011 1 294 32 32 PRO HB2 H 2.024 0.003 2 295 32 32 PRO HB3 H 2.189 0.002 2 296 32 32 PRO HG2 H 1.938 0 2 297 32 32 PRO HD2 H 4.023 0.005 2 298 32 32 PRO HD3 H 4.108 0.004 2 299 32 32 PRO CA C 64.273 0.013 1 300 32 32 PRO CB C 32.4 0.024 1 301 32 32 PRO CG C 27.384 0 1 302 32 32 PRO CD C 51.384 0.036 1 303 33 33 LYS H H 8.457 0.015 1 304 33 33 LYS HA H 4.13 0.007 1 305 33 33 LYS CA C 57.578 0 1 306 33 33 LYS N N 118.066 0.022 1 307 34 34 LYS H H 7.784 0.006 1 308 34 34 LYS HA H 4.26 0.001 1 309 34 34 LYS CA C 56.803 0 1 310 34 34 LYS CB C 33.071 0 1 311 34 34 LYS N N 118.755 0.033 1 312 35 35 GLY H H 7.842 0.004 1 313 35 35 GLY HA2 H 3.764 0.011 2 314 35 35 GLY HA3 H 3.986 0.004 2 315 35 35 GLY CA C 45.45 0.012 1 316 35 35 GLY N N 108.028 0.009 1 317 36 36 TRP H H 7.459 0.009 1 318 36 36 TRP HA H 4.481 0.007 1 319 36 36 TRP HB2 H 3.073 0.005 2 320 36 36 TRP HB3 H 3.306 0.007 2 321 36 36 TRP HD1 H 7.214 0 1 322 36 36 TRP HE1 H 10.074 0 1 323 36 36 TRP CA C 58.576 0.051 1 324 36 36 TRP CB C 30.627 0.013 1 325 36 36 TRP N N 125.781 0.028 1 326 36 36 TRP NE1 N 128.617 0 1 stop_ save_