data_19142 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of a vertebrate toxin from the badge huntsman spider ; _BMRB_accession_number 19142 _BMRB_flat_file_name bmr19142.str _Entry_type original _Submission_date 2013-04-04 _Accession_date 2013-04-04 _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 Brust Andreas . . 2 Vetter Irina . . 3 Mobli Mehdi . . 4 King Glenn . . 5 Fry Bryan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 147 "13C chemical shifts" 64 "15N chemical shifts" 19 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-07 original author . stop_ _Original_release_date 2014-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of a novel vertebrate toxin from the badge huntsman spider' _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brust Andreas . . 2 Vetter Irina . . 3 Mobli Mehdi . . 4 King Glenn . . 5 Fry Bryan . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'vertebrate toxin from the badge huntsman spider' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $AbTx CAMPHOR $entity_CAM 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_AbTx _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AbTx _Molecular_mass 2708.276 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 26 _Mol_residue_sequence ; IKSCETFIVACDGGKACREV KCKTIX ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 LYS 3 SER 4 CYS 5 GLU 6 THR 7 PHE 8 ILE 9 VAL 10 ALA 11 CYS 12 ASP 13 GLY 14 GLY 15 LYS 16 ALA 17 CYS 18 ARG 19 GLU 20 VAL 21 LYS 22 CYS 23 LYS 24 THR 25 ILE 26 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-09 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 2M6J "Structure Of A Vertebrate Toxin From The Badge Huntsman Spider" 96.15 26 100.00 100.00 3.80e-07 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ ############# # Ligands # ############# save_CAM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_CAM (CAMPHOR)" _BMRB_code CAM _PDB_code CAM _Molecular_mass 152.233 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? O O O . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H4 H4 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? H93 H93 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H103 H103 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 C6 ? ? SING C1 C7 ? ? SING C1 C10 ? ? DOUB C2 O ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C3 H31 ? ? SING C3 H32 ? ? SING C4 C5 ? ? SING C4 C7 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 C9 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING C9 H93 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C10 H103 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AbTx 'badge huntsman spider' 663572 Eukaryota Metazoa Neosparassus diana 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 $AbTx 'chemical synthesis' . . . . . 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 $AbTx 1 mM 'natural abundance' $entity_CAM 1 mM 'natural abundance' stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _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_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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_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 ILE HA H 3.885 0.02 1 2 1 1 ILE HB H 1.968 0.02 1 3 1 1 ILE HG12 H 1.501 0.02 2 4 1 1 ILE HG13 H 1.222 0.02 2 5 1 1 ILE HG2 H 0.991 0.02 1 6 1 1 ILE HD1 H 0.927 0.02 1 7 1 1 ILE CA C 60.564 0.3 1 8 1 1 ILE CB C 39.308 0.3 1 9 1 1 ILE CG1 C 26.728 0.3 1 10 1 1 ILE CG2 C 16.939 0.3 1 11 1 1 ILE CD1 C 13.211 0.3 1 12 2 2 LYS H H 8.713 0.02 1 13 2 2 LYS HA H 4.739 0.02 1 14 2 2 LYS HB2 H 1.739 0.02 1 15 2 2 LYS HB3 H 1.739 0.02 1 16 2 2 LYS HG2 H 1.411 0.02 2 17 2 2 LYS HG3 H 1.353 0.02 2 18 2 2 LYS HD2 H 1.612 0.02 1 19 2 2 LYS HD3 H 1.612 0.02 1 20 2 2 LYS HE2 H 2.935 0.02 1 21 2 2 LYS HE3 H 2.935 0.02 1 22 2 2 LYS CB C 34.071 0.3 1 23 2 2 LYS CG C 24.854 0.3 1 24 2 2 LYS CD C 29.460 0.3 1 25 3 3 SER H H 8.714 0.02 1 26 3 3 SER HA H 4.634 0.02 1 27 3 3 SER HB2 H 3.791 0.02 1 28 3 3 SER HB3 H 3.791 0.02 1 29 3 3 SER CB C 64.237 0.3 1 30 3 3 SER N N 119.185 0.2 1 31 4 4 CYS H H 8.709 0.02 1 32 4 4 CYS HA H 5.304 0.02 1 33 4 4 CYS HB2 H 3.007 0.02 2 34 4 4 CYS HB3 H 2.785 0.02 2 35 4 4 CYS CB C 42.045 0.3 1 36 4 4 CYS N N 123.655 0.2 1 37 5 5 GLU H H 8.754 0.02 1 38 5 5 GLU HA H 4.530 0.02 1 39 5 5 GLU HB2 H 1.916 0.02 1 40 5 5 GLU HB3 H 1.916 0.02 1 41 5 5 GLU HG2 H 2.233 0.02 2 42 5 5 GLU HG3 H 2.149 0.02 2 43 5 5 GLU CB C 32.354 0.3 1 44 5 5 GLU CG C 34.808 0.3 1 45 5 5 GLU N N 122.846 0.2 1 46 6 6 THR H H 8.314 0.02 1 47 6 6 THR HA H 4.837 0.02 1 48 6 6 THR HB H 3.914 0.02 1 49 6 6 THR HG2 H 1.060 0.02 1 50 6 6 THR CB C 69.935 0.3 1 51 6 6 THR CG2 C 21.794 0.3 1 52 6 6 THR N N 117.072 0.2 1 53 7 7 PHE H H 9.018 0.02 1 54 7 7 PHE HA H 4.798 0.02 1 55 7 7 PHE HB2 H 3.075 0.02 2 56 7 7 PHE HB3 H 2.844 0.02 2 57 7 7 PHE HD1 H 7.164 0.02 1 58 7 7 PHE HD2 H 7.164 0.02 1 59 7 7 PHE HE1 H 7.246 0.02 1 60 7 7 PHE HE2 H 7.246 0.02 1 61 7 7 PHE HZ H 7.216 0.02 1 62 7 7 PHE CB C 41.581 0.3 1 63 7 7 PHE CD1 C 132.039 0.3 1 64 7 7 PHE CD2 C 132.039 0.3 1 65 7 7 PHE CE1 C 131.297 0.3 1 66 7 7 PHE CE2 C 131.297 0.3 1 67 7 7 PHE CZ C 129.735 0.3 1 68 8 8 ILE H H 8.542 0.02 1 69 8 8 ILE HA H 4.694 0.02 1 70 8 8 ILE HB H 1.811 0.02 1 71 8 8 ILE HG12 H 1.481 0.02 2 72 8 8 ILE HG13 H 1.152 0.02 2 73 8 8 ILE HG2 H 0.815 0.02 1 74 8 8 ILE HD1 H 0.770 0.02 1 75 8 8 ILE CB C 37.983 0.3 1 76 8 8 ILE CG1 C 27.511 0.3 1 77 8 8 ILE CG2 C 17.959 0.3 1 78 8 8 ILE CD1 C 12.112 0.3 1 79 8 8 ILE N N 121.914 0.2 1 80 9 9 VAL H H 8.714 0.02 1 81 9 9 VAL HA H 4.555 0.02 1 82 9 9 VAL HB H 2.100 0.02 1 83 9 9 VAL HG1 H 0.877 0.02 2 84 9 9 VAL HG2 H 0.809 0.02 2 85 9 9 VAL CB C 35.122 0.3 1 86 9 9 VAL CG1 C 21.418 0.3 1 87 9 9 VAL CG2 C 19.765 0.3 1 88 9 9 VAL N N 125.551 0.2 1 89 10 10 ALA H H 8.405 0.02 1 90 10 10 ALA HA H 4.646 0.02 1 91 10 10 ALA HB H 1.353 0.02 1 92 10 10 ALA CB C 18.917 0.3 1 93 10 10 ALA N N 126.210 0.2 1 94 11 11 CYS H H 8.599 0.02 1 95 11 11 CYS HA H 4.930 0.02 1 96 11 11 CYS HB2 H 3.188 0.02 1 97 11 11 CYS HB3 H 3.188 0.02 1 98 11 11 CYS CB C 42.835 0.3 1 99 11 11 CYS N N 120.017 0.2 1 100 12 12 ASP H H 8.649 0.02 1 101 12 12 ASP HA H 4.450 0.02 1 102 12 12 ASP HB2 H 2.808 0.02 2 103 12 12 ASP HB3 H 2.663 0.02 2 104 12 12 ASP CA C 54.846 0.3 1 105 12 12 ASP CB C 39.776 0.3 1 106 12 12 ASP N N 119.719 0.2 1 107 13 13 GLY H H 8.546 0.02 1 108 13 13 GLY HA2 H 4.026 0.02 2 109 13 13 GLY HA3 H 3.793 0.02 2 110 13 13 GLY CA C 46.260 0.3 1 111 13 13 GLY N N 107.940 0.2 1 112 14 14 GLY H H 8.171 0.02 1 113 14 14 GLY HA2 H 4.119 0.02 2 114 14 14 GLY HA3 H 3.802 0.02 2 115 14 14 GLY CA C 45.480 0.3 1 116 14 14 GLY N N 108.342 0.2 1 117 15 15 LYS H H 7.709 0.02 1 118 15 15 LYS HA H 4.378 0.02 1 119 15 15 LYS HB2 H 1.871 0.02 2 120 15 15 LYS HB3 H 1.836 0.02 2 121 15 15 LYS HG2 H 1.477 0.02 2 122 15 15 LYS HG3 H 1.395 0.02 2 123 15 15 LYS HD2 H 1.696 0.02 1 124 15 15 LYS HD3 H 1.696 0.02 1 125 15 15 LYS HE2 H 3.015 0.02 1 126 15 15 LYS HE3 H 3.015 0.02 1 127 15 15 LYS HZ H 7.520 0.02 1 128 15 15 LYS CA C 55.874 0.3 1 129 15 15 LYS CB C 33.597 0.3 1 130 15 15 LYS CG C 25.159 0.3 1 131 15 15 LYS CD C 29.086 0.3 1 132 15 15 LYS CE C 42.358 0.3 1 133 15 15 LYS N N 120.019 0.2 1 134 16 16 ALA H H 8.288 0.02 1 135 16 16 ALA HA H 4.646 0.02 1 136 16 16 ALA HB H 1.271 0.02 1 137 16 16 ALA CB C 19.305 0.3 1 138 16 16 ALA N N 123.520 0.2 1 139 17 17 CYS H H 8.916 0.02 1 140 17 17 CYS HA H 4.870 0.02 1 141 17 17 CYS HB2 H 3.075 0.02 2 142 17 17 CYS HB3 H 2.980 0.02 2 143 17 17 CYS CB C 40.951 0.3 1 144 18 18 ARG H H 8.546 0.02 1 145 18 18 ARG HA H 4.811 0.02 1 146 18 18 ARG HB2 H 1.659 0.02 1 147 18 18 ARG HB3 H 1.659 0.02 1 148 18 18 ARG HG2 H 1.543 0.02 2 149 18 18 ARG HG3 H 1.424 0.02 2 150 18 18 ARG HD2 H 3.122 0.02 1 151 18 18 ARG HD3 H 3.122 0.02 1 152 18 18 ARG HE H 7.216 0.02 1 153 18 18 ARG CB C 31.645 0.3 1 154 18 18 ARG CG C 27.739 0.3 1 155 18 18 ARG CD C 43.387 0.3 1 156 18 18 ARG N N 122.376 0.2 1 157 19 19 GLU H H 8.997 0.02 1 158 19 19 GLU HA H 4.611 0.02 1 159 19 19 GLU HB2 H 1.904 0.02 2 160 19 19 GLU HB3 H 1.716 0.02 2 161 19 19 GLU HG2 H 2.243 0.02 2 162 19 19 GLU HG3 H 2.186 0.02 2 163 19 19 GLU CB C 31.571 0.3 1 164 19 19 GLU CG C 33.912 0.3 1 165 20 20 VAL H H 8.581 0.02 1 166 20 20 VAL HA H 4.682 0.02 1 167 20 20 VAL HB H 1.937 0.02 1 168 20 20 VAL HG1 H 0.897 0.02 2 169 20 20 VAL HG2 H 0.859 0.02 2 170 20 20 VAL CB C 33.366 0.3 1 171 20 20 VAL CG1 C 20.949 0.3 1 172 20 20 VAL CG2 C 21.717 0.3 1 173 20 20 VAL N N 123.513 0.2 1 174 21 21 LYS H H 8.902 0.02 1 175 21 21 LYS HA H 4.722 0.02 1 176 21 21 LYS HB2 H 1.859 0.02 2 177 21 21 LYS HB3 H 1.811 0.02 2 178 21 21 LYS HG2 H 1.369 0.02 1 179 21 21 LYS HG3 H 1.369 0.02 1 180 21 21 LYS HD2 H 1.575 0.02 2 181 21 21 LYS HD3 H 1.513 0.02 2 182 21 21 LYS HE2 H 2.784 0.02 1 183 21 21 LYS HE3 H 2.784 0.02 1 184 21 21 LYS CB C 34.934 0.3 1 185 21 21 LYS CG C 24.796 0.3 1 186 21 21 LYS CD C 29.078 0.3 1 187 22 22 CYS H H 8.986 0.02 1 188 22 22 CYS HA H 5.391 0.02 1 189 22 22 CYS HB2 H 3.035 0.02 2 190 22 22 CYS HB3 H 2.839 0.02 2 191 22 22 CYS CB C 39.670 0.3 1 192 23 23 LYS H H 8.844 0.02 1 193 23 23 LYS HA H 4.575 0.02 1 194 23 23 LYS HB2 H 1.841 0.02 2 195 23 23 LYS HB3 H 1.786 0.02 2 196 23 23 LYS HG2 H 1.447 0.02 2 197 23 23 LYS HG3 H 1.376 0.02 2 198 23 23 LYS HD2 H 1.658 0.02 1 199 23 23 LYS HD3 H 1.658 0.02 1 200 23 23 LYS HE2 H 2.944 0.02 1 201 23 23 LYS HE3 H 2.944 0.02 1 202 23 23 LYS CB C 34.782 0.3 1 203 23 23 LYS CG C 24.386 0.3 1 204 23 23 LYS CD C 29.377 0.3 1 205 23 23 LYS CE C 42.120 0.3 1 206 23 23 LYS N N 122.935 0.2 1 207 24 24 THR H H 8.518 0.02 1 208 24 24 THR HA H 4.494 0.02 1 209 24 24 THR HB H 4.091 0.02 1 210 24 24 THR HG2 H 1.168 0.02 1 211 24 24 THR CA C 62.443 0.3 1 212 24 24 THR CB C 69.712 0.3 1 213 24 24 THR CG2 C 21.802 0.3 1 214 24 24 THR N N 117.783 0.2 1 215 25 25 ILE H H 8.342 0.02 1 216 25 25 ILE HA H 4.236 0.02 1 217 25 25 ILE HB H 1.828 0.02 1 218 25 25 ILE HG12 H 1.447 0.02 2 219 25 25 ILE HG13 H 1.134 0.02 2 220 25 25 ILE HG2 H 0.920 0.02 1 221 25 25 ILE HD1 H 0.838 0.02 1 222 25 25 ILE CA C 60.566 0.3 1 223 25 25 ILE CB C 38.911 0.3 1 224 25 25 ILE CG1 C 27.145 0.3 1 225 25 25 ILE CG2 C 17.502 0.3 1 226 25 25 ILE CD1 C 12.968 0.3 1 227 25 25 ILE N N 125.151 0.2 1 228 26 26 NH2 HN1 H 7.163 0.02 1 229 26 26 NH2 HN2 H 7.753 0.02 1 230 26 26 NH2 N N 111.962 0.2 1 stop_ save_