data_25050 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hm-3 ; _BMRB_accession_number 25050 _BMRB_flat_file_name bmr25050.str _Entry_type original _Submission_date 2014-06-27 _Accession_date 2014-06-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'NMR structure of the sodium channel activation inhibitor toxin Hm-3 from crab spider Heriaeus melloteei' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Myshkin Mikhail Yu. . 2 Shenkarev Zakhar O. . 3 Paramonov Alexander S. . 4 Berkut Antonina A. . 5 Grishin Eugene V. . 6 Vassilevski Alexander A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 206 "13C chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-03 original author . stop_ _Original_release_date 2014-11-03 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure of membrane-active toxin from crab spider Heriaeus melloteei suggests parallel evolution of sodium channel gating modifiers in Araneomorphae and Mygalomorphae' _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 Berkut Antonina A. . 2 Myshkin Mikhail Yu. . 3 Peigneur Steve . . 4 Paramonov Alexander S. . 5 Lyukmanova Ekaterina N. . 6 Tytgat Jan . . 7 Arseniev Alexander S. . 8 Grishin Eugene V. . 9 Shenkarev Zakhar O. . 10 Vassilevski Alexander A. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _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 'membrane-active toxin from crab spider Heriaeus melloteei' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'membrane-active toxin' $Hm-3 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_Hm-3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hm-3 _Molecular_mass 3919.718 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; GCIAKNKECAWFSGEWCCGA LSCKYSIKRNLKICV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 CYS 3 3 ILE 4 4 ALA 5 5 LYS 6 6 ASN 7 7 LYS 8 8 GLU 9 9 CYS 10 10 ALA 11 11 TRP 12 12 PHE 13 13 SER 14 14 GLY 15 15 GLU 16 16 TRP 17 17 CYS 18 18 CYS 19 19 GLY 20 20 ALA 21 21 LEU 22 22 SER 23 23 CYS 24 24 LYS 25 25 TYR 26 26 SER 27 27 ILE 28 28 LYS 29 29 ARG 30 30 ASN 31 31 LEU 32 32 LYS 33 33 ILE 34 34 CYS 35 35 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 2MQU "Spatial Structure Of Hm-3, A Membrane-active Spider Toxin Affecting Sodium Channels" 100.00 35 100.00 100.00 1.22e-14 SP C0HJK5 "RecName: Full=Neurotoxin Hm-3" 100.00 35 100.00 100.00 1.22e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Hm-3 'crab spider' 504442 Eukaryota Metazoa Heriaeus melloteei 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 $Hm-3 'recombinant technology' . Escherichia coli Origami pET-32b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_hm3_h2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hm-3 0.5 mM 'natural abundance' H20 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ save_hm3_d2o _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Hm-3 0.5 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller R.' . rkeller@nmr.ch stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 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-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $hm3_h2o save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $hm3_h2o save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $hm3_d2o save_ save_2D_1H-13C_HSQC_aliphatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $hm3_h2o save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $hm3_d2o save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 5.2 . pH pressure 1 . atm 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 H 1 'methyl protons' ppm 4.7 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 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_ _Software_label $CARA stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' stop_ loop_ _Sample_label $hm3_h2o stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'membrane-active toxin' _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 CYS H H 8.404 0.01 1 2 2 2 CYS HA H 4.923 0.01 1 3 2 2 CYS HB2 H 2.980 0.01 1 4 2 2 CYS HB3 H 2.980 0.01 1 5 2 2 CYS CA C 53.693 0.1 1 6 2 2 CYS CB C 42.729 0.1 1 7 3 3 ILE H H 8.924 0.01 1 8 3 3 ILE HA H 3.929 0.01 1 9 3 3 ILE HB H 1.710 0.01 1 10 3 3 ILE HG12 H 0.916 0.01 2 11 3 3 ILE HG13 H 1.363 0.01 2 12 3 3 ILE HG2 H 0.917 0.01 1 13 3 3 ILE HD1 H 0.754 0.01 1 14 3 3 ILE CA C 61.148 0.1 1 15 3 3 ILE CB C 38.040 0.1 1 16 3 3 ILE CG1 C 26.824 0.1 1 17 3 3 ILE CG2 C 19.629 0.1 1 18 3 3 ILE CD1 C 12.566 0.1 1 19 4 4 ALA H H 7.989 0.01 1 20 4 4 ALA HA H 3.969 0.01 1 21 4 4 ALA HB H 1.354 0.01 1 22 4 4 ALA CA C 50.824 0.1 1 23 4 4 ALA CB C 20.002 0.1 1 24 5 5 LYS H H 7.690 0.01 1 25 5 5 LYS HA H 3.738 0.01 1 26 5 5 LYS HB2 H 1.627 0.01 1 27 5 5 LYS HB3 H 1.627 0.01 1 28 5 5 LYS HG2 H 1.390 0.01 1 29 5 5 LYS HG3 H 1.390 0.01 1 30 5 5 LYS HD2 H 1.700 0.01 2 31 5 5 LYS HD3 H 1.641 0.01 2 32 5 5 LYS HE2 H 2.996 0.01 1 33 5 5 LYS HE3 H 2.996 0.01 1 34 5 5 LYS CA C 57.064 0.1 1 35 5 5 LYS CB C 32.180 0.1 1 36 5 5 LYS CG C 24.185 0.1 1 37 5 5 LYS CD C 28.994 0.1 1 38 5 5 LYS CE C 41.643 0.1 1 39 6 6 ASN H H 9.818 0.01 1 40 6 6 ASN HA H 4.151 0.01 1 41 6 6 ASN HB2 H 3.235 0.01 2 42 6 6 ASN HB3 H 2.928 0.01 2 43 6 6 ASN HD21 H 7.510 0.01 2 44 6 6 ASN HD22 H 6.827 0.01 2 45 6 6 ASN CA C 54.899 0.1 1 46 6 6 ASN CB C 36.680 0.1 1 47 7 7 LYS H H 7.801 0.01 1 48 7 7 LYS HA H 4.507 0.01 1 49 7 7 LYS HB2 H 2.091 0.01 2 50 7 7 LYS HB3 H 1.762 0.01 2 51 7 7 LYS HG2 H 1.402 0.01 2 52 7 7 LYS HG3 H 1.229 0.01 2 53 7 7 LYS HD2 H 1.646 0.01 1 54 7 7 LYS HD3 H 1.646 0.01 1 55 7 7 LYS CB C 32.089 0.1 1 56 7 7 LYS CG C 24.370 0.1 1 57 7 7 LYS CD C 27.730 0.1 1 58 8 8 GLU H H 8.370 0.01 1 59 8 8 GLU HA H 4.699 0.01 1 60 8 8 GLU HB2 H 2.296 0.01 2 61 8 8 GLU HB3 H 2.390 0.01 2 62 8 8 GLU HG2 H 1.903 0.01 2 63 8 8 GLU HG3 H 1.934 0.01 2 64 8 8 GLU CB C 36.344 0.1 1 65 8 8 GLU CG C 29.718 0.1 1 66 9 9 CYS H H 8.157 0.01 1 67 9 9 CYS HA H 4.870 0.01 1 68 9 9 CYS HB2 H 3.166 0.01 1 69 9 9 CYS HB3 H 3.166 0.01 1 70 9 9 CYS CA C 53.222 0.1 1 71 9 9 CYS CB C 47.025 0.1 1 72 10 10 ALA H H 8.169 0.01 1 73 10 10 ALA HA H 4.219 0.01 1 74 10 10 ALA HB H 1.213 0.01 1 75 10 10 ALA CA C 51.034 0.1 1 76 10 10 ALA CB C 20.222 0.1 1 77 11 11 TRP H H 8.070 0.01 1 78 11 11 TRP HA H 4.592 0.01 1 79 11 11 TRP HB2 H 2.925 0.01 1 80 11 11 TRP HB3 H 2.731 0.01 1 81 11 11 TRP HD1 H 6.904 0.01 1 82 11 11 TRP HE1 H 9.906 0.01 1 83 11 11 TRP HE3 H 7.530 0.01 1 84 11 11 TRP HZ2 H 7.484 0.01 1 85 11 11 TRP HZ3 H 7.224 0.01 1 86 11 11 TRP HH2 H 7.138 0.01 1 87 11 11 TRP CB C 28.323 0.1 1 88 11 11 TRP CZ2 C 121.201 0.1 1 89 11 11 TRP CZ3 C 123.903 0.1 1 90 12 12 PHE H H 8.019 0.01 1 91 12 12 PHE HA H 4.511 0.01 1 92 12 12 PHE HB2 H 3.087 0.01 2 93 12 12 PHE HB3 H 2.973 0.01 2 94 12 12 PHE HD1 H 7.127 0.01 1 95 12 12 PHE HD2 H 7.127 0.01 1 96 12 12 PHE HE1 H 7.259 0.01 1 97 12 12 PHE HE2 H 7.259 0.01 1 98 12 12 PHE HZ H 7.221 0.01 1 99 12 12 PHE CB C 37.701 0.1 1 100 13 13 SER H H 7.860 0.01 1 101 13 13 SER HA H 4.366 0.01 1 102 13 13 SER HB2 H 3.807 0.01 2 103 13 13 SER HB3 H 3.655 0.01 2 104 13 13 SER CB C 63.656 0.1 1 105 14 14 GLY H H 7.866 0.01 1 106 14 14 GLY HA2 H 3.643 0.01 1 107 14 14 GLY HA3 H 3.998 0.01 1 108 14 14 GLY CA C 44.585 0.1 1 109 15 15 GLU H H 7.719 0.01 1 110 15 15 GLU HA H 4.305 0.01 1 111 15 15 GLU HB2 H 1.898 0.01 2 112 15 15 GLU HB3 H 1.730 0.01 2 113 15 15 GLU HG2 H 2.076 0.01 2 114 15 15 GLU HG3 H 2.143 0.01 2 115 15 15 GLU CA C 54.899 0.1 1 116 15 15 GLU CB C 30.697 0.1 1 117 15 15 GLU CG C 35.385 0.1 1 118 16 16 TRP H H 8.423 0.01 1 119 16 16 TRP HA H 4.927 0.01 1 120 16 16 TRP HB2 H 3.084 0.01 1 121 16 16 TRP HB3 H 3.447 0.01 1 122 16 16 TRP HD1 H 7.258 0.01 1 123 16 16 TRP HE1 H 10.029 0.01 1 124 16 16 TRP HE3 H 7.723 0.01 1 125 16 16 TRP HZ2 H 7.451 0.01 1 126 16 16 TRP HZ3 H 7.180 0.01 1 127 16 16 TRP HH2 H 7.107 0.01 1 128 16 16 TRP CA C 54.769 0.1 1 129 16 16 TRP CB C 30.442 0.1 1 130 16 16 TRP CZ3 C 131.414 0.1 1 131 17 17 CYS H H 8.749 0.01 1 132 17 17 CYS HA H 5.056 0.01 1 133 17 17 CYS HB2 H 2.560 0.01 1 134 17 17 CYS HB3 H 2.933 0.01 1 135 17 17 CYS CA C 54.656 0.1 1 136 17 17 CYS CB C 38.961 0.1 1 137 18 18 CYS H H 9.360 0.01 1 138 18 18 CYS HA H 4.486 0.01 1 139 18 18 CYS HB2 H 2.520 0.01 1 140 18 18 CYS HB3 H 3.244 0.01 1 141 18 18 CYS CB C 40.878 0.1 1 142 19 19 GLY H H 8.577 0.01 1 143 19 19 GLY HA2 H 3.735 0.01 1 144 19 19 GLY HA3 H 3.687 0.01 1 145 19 19 GLY CA C 46.925 0.1 1 146 20 20 ALA H H 8.625 0.01 1 147 20 20 ALA HA H 4.445 0.01 1 148 20 20 ALA HB H 1.376 0.01 1 149 20 20 ALA CB C 17.578 0.1 1 150 21 21 LEU H H 7.637 0.01 1 151 21 21 LEU HA H 4.368 0.01 1 152 21 21 LEU HB2 H 1.956 0.01 2 153 21 21 LEU HB3 H 1.308 0.01 2 154 21 21 LEU HG H 1.749 0.01 1 155 21 21 LEU HD1 H 0.823 0.01 1 156 21 21 LEU HD2 H 0.745 0.01 1 157 21 21 LEU CB C 42.127 0.1 1 158 21 21 LEU CG C 26.331 0.1 1 159 21 21 LEU CD1 C 24.055 0.1 1 160 21 21 LEU CD2 C 22.035 0.1 1 161 22 22 SER H H 9.351 0.01 1 162 22 22 SER HA H 4.712 0.01 1 163 22 22 SER HB2 H 3.720 0.01 2 164 22 22 SER HB3 H 3.659 0.01 2 165 22 22 SER CB C 65.549 0.1 1 166 23 23 CYS H H 8.690 0.01 1 167 23 23 CYS HA H 4.888 0.01 1 168 23 23 CYS HB2 H 3.016 0.01 1 169 23 23 CYS HB3 H 3.016 0.01 1 170 23 23 CYS CA C 54.909 0.1 1 171 23 23 CYS CB C 39.453 0.1 1 172 24 24 LYS H H 9.202 0.01 1 173 24 24 LYS HA H 4.868 0.01 1 174 24 24 LYS HB2 H 1.673 0.01 1 175 24 24 LYS HB3 H 1.825 0.01 1 176 24 24 LYS HG2 H 1.355 0.01 1 177 24 24 LYS HG3 H 1.355 0.01 1 178 24 24 LYS HD2 H 1.622 0.01 1 179 24 24 LYS HD3 H 1.622 0.01 1 180 24 24 LYS HE2 H 2.968 0.01 1 181 24 24 LYS HE3 H 2.968 0.01 1 182 24 24 LYS CA C 54.213 0.1 1 183 24 24 LYS CB C 36.333 0.1 1 184 24 24 LYS CG C 24.118 0.1 1 185 24 24 LYS CD C 28.018 0.1 1 186 24 24 LYS CE C 41.636 0.1 1 187 25 25 TYR H H 8.912 0.01 1 188 25 25 TYR HA H 4.167 0.01 1 189 25 25 TYR HB2 H 2.828 0.01 1 190 25 25 TYR HB3 H 2.828 0.01 1 191 25 25 TYR HD1 H 6.796 0.01 1 192 25 25 TYR HD2 H 6.796 0.01 1 193 25 25 TYR HE1 H 6.595 0.01 1 194 25 25 TYR HE2 H 6.595 0.01 1 195 25 25 TYR CA C 59.208 0.1 1 196 25 25 TYR CB C 37.979 0.1 1 197 26 26 SER H H 8.099 0.01 1 198 26 26 SER HA H 4.597 0.01 1 199 26 26 SER HB2 H 3.645 0.01 1 200 26 26 SER HB3 H 3.751 0.01 1 201 26 26 SER CB C 63.103 0.1 1 202 27 27 ILE H H 8.475 0.01 1 203 27 27 ILE HA H 3.795 0.01 1 204 27 27 ILE HB H 1.844 0.01 1 205 27 27 ILE HG12 H 1.656 0.01 2 206 27 27 ILE HG13 H 1.308 0.01 2 207 27 27 ILE HG2 H 0.967 0.01 1 208 27 27 ILE HD1 H 0.994 0.01 1 209 27 27 ILE CB C 37.740 0.1 1 210 27 27 ILE CG1 C 28.179 0.1 1 211 27 27 ILE CG2 C 16.499 0.1 1 212 27 27 ILE CD1 C 13.182 0.1 1 213 28 28 LYS H H 7.774 0.01 1 214 28 28 LYS HA H 4.040 0.01 1 215 28 28 LYS HB2 H 1.662 0.01 1 216 28 28 LYS HB3 H 1.662 0.01 1 217 28 28 LYS HG2 H 1.417 0.01 2 218 28 28 LYS HG3 H 1.343 0.01 2 219 28 28 LYS HD2 H 1.625 0.01 2 220 28 28 LYS HD3 H 1.669 0.01 2 221 28 28 LYS HE2 H 2.939 0.01 1 222 28 28 LYS HE3 H 2.939 0.01 1 223 28 28 LYS CA C 57.634 0.1 1 224 28 28 LYS CB C 31.955 0.1 1 225 28 28 LYS CG C 24.444 0.1 1 226 28 28 LYS CD C 28.608 0.1 1 227 28 28 LYS CE C 41.488 0.1 1 228 29 29 ARG H H 7.301 0.01 1 229 29 29 ARG HA H 4.195 0.01 1 230 29 29 ARG HB2 H 1.300 0.01 2 231 29 29 ARG HB3 H 1.862 0.01 2 232 29 29 ARG HG2 H 1.448 0.01 2 233 29 29 ARG HG3 H 1.590 0.01 2 234 29 29 ARG HD2 H 3.130 0.01 2 235 29 29 ARG HD3 H 3.009 0.01 2 236 29 29 ARG CB C 30.228 0.1 1 237 29 29 ARG CG C 26.040 0.1 1 238 29 29 ARG CD C 41.788 0.1 1 239 30 30 ASN H H 8.223 0.01 1 240 30 30 ASN HA H 4.192 0.01 1 241 30 30 ASN HB2 H 3.226 0.01 2 242 30 30 ASN HB3 H 2.636 0.01 2 243 30 30 ASN HD21 H 7.587 0.01 2 244 30 30 ASN HD22 H 6.905 0.01 2 245 30 30 ASN CA C 54.629 0.1 1 246 30 30 ASN CB C 36.462 0.1 1 247 31 31 LEU H H 7.075 0.01 1 248 31 31 LEU HA H 4.559 0.01 1 249 31 31 LEU HB2 H 1.271 0.01 1 250 31 31 LEU HB3 H 1.624 0.01 1 251 31 31 LEU HG H 1.576 0.01 1 252 31 31 LEU HD1 H 0.824 0.01 2 253 31 31 LEU HD2 H 0.718 0.01 2 254 31 31 LEU CB C 46.311 0.1 1 255 31 31 LEU CG C 25.083 0.1 1 256 31 31 LEU CD1 C 25.536 0.1 1 257 31 31 LEU CD2 C 24.371 0.1 1 258 32 32 LYS H H 8.248 0.01 1 259 32 32 LYS HA H 4.734 0.01 1 260 32 32 LYS HB2 H 1.489 0.01 2 261 32 32 LYS HB3 H 1.667 0.01 2 262 32 32 LYS HG2 H 1.163 0.01 2 263 32 32 LYS HG3 H 0.986 0.01 2 264 32 32 LYS HD2 H 1.430 0.01 1 265 32 32 LYS HE2 H 2.318 0.01 1 266 32 32 LYS HE3 H 2.318 0.01 1 267 32 32 LYS CB C 31.938 0.1 1 268 32 32 LYS CG C 28.693 0.1 1 269 32 32 LYS CD C 31.942 0.1 1 270 32 32 LYS CE C 41.009 0.1 1 271 33 33 ILE H H 8.480 0.01 1 272 33 33 ILE HA H 4.992 0.01 1 273 33 33 ILE HG12 H 1.316 0.01 1 274 33 33 ILE HG13 H 1.316 0.01 1 275 33 33 ILE HG2 H 0.528 0.01 1 276 33 33 ILE HD1 H 0.727 0.01 1 277 33 33 ILE CA C 58.504 0.1 1 278 33 33 ILE CG1 C 28.277 0.1 1 279 33 33 ILE CG2 C 17.579 0.1 1 280 33 33 ILE CD1 C 13.512 0.1 1 281 34 34 CYS H H 7.758 0.01 1 282 34 34 CYS HA H 5.108 0.01 1 283 34 34 CYS HB2 H 3.012 0.01 2 284 34 34 CYS HB3 H 2.599 0.01 2 285 34 34 CYS CA C 54.418 0.1 1 286 34 34 CYS CB C 39.191 0.1 1 287 35 35 VAL H H 9.408 0.01 1 288 35 35 VAL HA H 4.354 0.01 1 289 35 35 VAL HB H 2.195 0.01 1 290 35 35 VAL HG1 H 0.938 0.01 1 291 35 35 VAL HG2 H 0.938 0.01 1 292 35 35 VAL CA C 62.445 0.1 1 293 35 35 VAL CB C 35.083 0.1 1 294 35 35 VAL CG1 C 21.759 0.1 1 stop_ save_