data_25452 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Omega-Tbo-IT1 selective inhibitor of insect calcium channels isolated from Tibellus oblongus spider venom ; _BMRB_accession_number 25452 _BMRB_flat_file_name bmr25452.str _Entry_type original _Submission_date 2015-01-23 _Accession_date 2015-01-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; Two-dimensional 1H-1H DQF-COSY, TOCSY (80-ms mixing time), NOESY (120-ms mixing time) and 1H-13C HSQC (at natural abundance) NMR spectra of 1.5 mM recombinant -Tbo-IT1 toxin (solubilized in H2O or D2O with 20 mM phosphate buffer, pH 5.8) were acquired at 12 C and 20 C on NMR spectrometer Varian NMR System 700 MHz (Agilent, USA). ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Altukhov Dmitry . . 2 Bozin Timur . . 3 Bocharov Eduard . . 4 Kozlov Sergey . . 5 Mikov Alexander . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 114 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-12-07 original BMRB . stop_ _Original_release_date 2015-12-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; omega-Tbo-IT1-New Inhibitor of Insect Calcium Channels Isolated from Spider Venom ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26611444 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mikov Alexander N. . 2 Fedorova Irina M. . 3 Potapieva Natalia N. . 4 Maleeva Ekaterina E. . 5 Bocharov Eduard V. . 6 Bozin Timur N. . 7 Altukhov Dmitry A. . 8 Lipkin Alexey V. . 9 Kozlov Sergey A. . 10 Tikhonov Denis B. . 11 Grishin Eugene V. . stop_ _Journal_abbreviation 'Sci. Rep.' _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17232 _Page_last 17232 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Omega-Tbo-IT1 Selective Inhibitor of Insect Calcium Channels' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Omega-Tbo-IT1 $Omega-Tbo-IT1 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_Omega-Tbo-IT1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Omega-Tbo-IT1 _Molecular_mass 4348.176 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 41 _Mol_residue_sequence ; CASKNERCGNALYGTKGPGC CNGKCICRTVPRKGVNSCRC M ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 ALA 3 3 SER 4 4 LYS 5 5 ASN 6 6 GLU 7 7 ARG 8 8 CYS 9 9 GLY 10 10 ASN 11 11 ALA 12 12 LEU 13 13 TYR 14 14 GLY 15 15 THR 16 16 LYS 17 17 GLY 18 18 PRO 19 19 GLY 20 20 CYS 21 21 CYS 22 22 ASN 23 23 GLY 24 24 LYS 25 25 CYS 26 26 ILE 27 27 CYS 28 28 ARG 29 29 THR 30 30 VAL 31 31 PRO 32 32 ARG 33 33 LYS 34 34 GLY 35 35 VAL 36 36 ASN 37 37 SER 38 38 CYS 39 39 ARG 40 40 CYS 41 41 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 GB KP308197 precursor_omega-Tbo-IT1 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Omega-Tbo-IT1 'Slender Crab Spider' 336685 Eukaryota Metazoa Tibellus oblongus 'from the venom of the spider' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $Omega-Tbo-IT1 'recombinant technology' . Escherichia coli BL21(DE3) BL21(DE3) pET-32-b(+) 'additional Met-codon for BrCN cleavege' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_H2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Omega-Tbo-IT1 1.5 mM 'natural abundance' 'sodium phosphate buffer' 20 mM 'natural abundance' NaCl 30 mM 'natural abundance' D2O 10 % 'natural abundance' H2O 90 % 'natural abundance' stop_ save_ save_sample_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Omega-Tbo-IT1 1.5 mM 'natural abundance' 'sodium phosphate buffer' 20 mM 'natural abundance' NaCl 30 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ACME _Saveframe_category software _Name ACME _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Zhengrong and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System 700' _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_H2O save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_H2O save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_H2O save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_D2O 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' 0.06 . M pH 5.8 . pH pressure 1 . atm temperature 285 . 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 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 TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_H2O $sample_D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Omega-Tbo-IT1 _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 CYS HA H 4.418 0.020 1 2 1 1 CYS HB2 H 3.118 0.020 1 3 1 1 CYS HB3 H 3.219 0.020 1 4 1 1 CYS CA C 54.258 0.3 1 5 1 1 CYS CB C 41.807 0.3 1 6 2 2 ALA H H 9.549 0.020 1 7 2 2 ALA HA H 4.738 0.020 1 8 2 2 ALA HB H 1.426 0.020 1 9 2 2 ALA CA C 51.709 0.3 1 10 2 2 ALA CB C 21.586 0.3 1 11 3 3 SER H H 9.174 0.020 1 12 3 3 SER HA H 4.413 0.020 1 13 3 3 SER HB2 H 3.797 0.020 1 14 3 3 SER HB3 H 3.977 0.020 1 15 3 3 SER CA C 58.103 0.3 1 16 3 3 SER CB C 64.407 0.3 1 17 4 4 LYS H H 8.275 0.020 1 18 4 4 LYS HA H 3.751 0.020 1 19 4 4 LYS HB2 H 1.784 0.020 2 20 4 4 LYS HB3 H 1.681 0.020 2 21 4 4 LYS HG2 H 1.361 0.020 1 22 4 4 LYS HG3 H 1.361 0.020 1 23 4 4 LYS HD2 H 1.697 0.020 1 24 4 4 LYS HD3 H 1.697 0.020 1 25 4 4 LYS HE2 H 2.963 0.020 1 26 4 4 LYS HE3 H 2.963 0.020 1 27 4 4 LYS CA C 59.020 0.3 1 28 4 4 LYS CG C 24.589 0.3 1 29 4 4 LYS CD C 29.279 0.3 1 30 4 4 LYS CE C 42.161 0.3 1 31 5 5 ASN H H 9.046 0.020 1 32 5 5 ASN HA H 4.366 0.020 1 33 5 5 ASN HB2 H 3.154 0.020 2 34 5 5 ASN HB3 H 3.128 0.020 2 35 5 5 ASN HD21 H 7.782 0.020 2 36 5 5 ASN HD22 H 7.066 0.020 2 37 5 5 ASN CA C 55.761 0.3 1 38 5 5 ASN CB C 38.046 0.3 1 39 6 6 GLU H H 8.024 0.020 1 40 6 6 GLU HA H 4.461 0.020 1 41 6 6 GLU HB2 H 2.317 0.020 1 42 6 6 GLU HB3 H 2.093 0.020 1 43 6 6 GLU HG2 H 2.241 0.020 2 44 6 6 GLU HG3 H 2.199 0.020 2 45 6 6 GLU CA C 55.983 0.3 1 46 6 6 GLU CB C 31.173 0.3 1 47 6 6 GLU CG C 37.551 0.3 1 48 7 7 ARG H H 8.466 0.020 1 49 7 7 ARG HA H 4.641 0.020 1 50 7 7 ARG HB2 H 1.841 0.020 2 51 7 7 ARG HB3 H 1.802 0.020 2 52 7 7 ARG HG2 H 1.802 0.020 2 53 7 7 ARG HG3 H 1.634 0.020 2 54 7 7 ARG HD2 H 3.287 0.020 1 55 7 7 ARG HD3 H 3.287 0.020 1 56 7 7 ARG HE H 7.350 0.020 1 57 7 7 ARG CA C 57.262 0.3 1 58 7 7 ARG CB C 30.703 0.3 1 59 7 7 ARG CG C 28.058 0.3 1 60 7 7 ARG CD C 43.583 0.3 1 61 8 8 CYS H H 7.408 0.020 1 62 8 8 CYS HA H 5.089 0.020 1 63 8 8 CYS HB2 H 3.284 0.020 2 64 8 8 CYS HB3 H 3.028 0.020 2 65 8 8 CYS CA C 52.465 0.3 1 66 8 8 CYS CB C 48.107 0.3 1 67 9 9 GLY H H 8.194 0.020 1 68 9 9 GLY HA2 H 3.885 0.020 1 69 9 9 GLY HA3 H 3.194 0.020 1 70 9 9 GLY CA C 43.986 0.3 1 71 10 10 ASN H H 8.083 0.020 1 72 10 10 ASN HA H 4.715 0.020 1 73 10 10 ASN HB2 H 2.209 0.020 1 74 10 10 ASN HB3 H 3.087 0.020 1 75 10 10 ASN HD21 H 7.025 0.020 1 76 10 10 ASN HD22 H 7.428 0.020 1 77 10 10 ASN CA C 52.895 0.3 1 78 10 10 ASN CB C 42.114 0.3 1 79 11 11 ALA H H 9.249 0.020 1 80 11 11 ALA HA H 4.194 0.020 1 81 11 11 ALA HB H 1.506 0.020 1 82 11 11 ALA CA C 55.288 0.3 1 83 11 11 ALA CB C 18.639 0.3 1 84 12 12 LEU H H 8.145 0.020 1 85 12 12 LEU HA H 4.092 0.020 1 86 12 12 LEU HB2 H 1.646 0.020 2 87 12 12 LEU HB3 H 1.389 0.020 2 88 12 12 LEU HG H 1.431 0.020 1 89 12 12 LEU HD1 H 0.922 0.020 2 90 12 12 LEU HD2 H 0.820 0.020 2 91 12 12 LEU CA C 57.320 0.3 1 92 12 12 LEU CB C 41.383 0.3 1 93 12 12 LEU CG C 27.204 0.3 1 94 12 12 LEU CD1 C 24.476 0.3 1 95 12 12 LEU CD2 C 23.724 0.3 1 96 13 13 TYR H H 7.616 0.020 1 97 13 13 TYR HA H 4.515 0.020 1 98 13 13 TYR HB2 H 2.625 0.020 1 99 13 13 TYR HB3 H 3.288 0.020 1 100 13 13 TYR HD1 H 6.933 0.020 1 101 13 13 TYR HD2 H 6.933 0.020 1 102 13 13 TYR HE1 H 6.777 0.020 1 103 13 13 TYR HE2 H 6.777 0.020 1 104 13 13 TYR CA C 57.712 0.3 1 105 13 13 TYR CB C 39.718 0.3 1 106 13 13 TYR CD1 C 130.229 0.3 1 107 13 13 TYR CD2 C 130.229 0.3 1 108 13 13 TYR CE1 C 115.123 0.3 1 109 13 13 TYR CE2 C 115.123 0.3 1 110 14 14 GLY H H 7.825 0.020 1 111 14 14 GLY HA2 H 3.959 0.020 1 112 14 14 GLY HA3 H 4.077 0.020 1 113 14 14 GLY CA C 46.708 0.3 1 114 15 15 THR H H 7.618 0.020 1 115 15 15 THR HA H 4.690 0.020 1 116 15 15 THR HB H 4.427 0.020 1 117 15 15 THR HG2 H 1.278 0.020 1 118 15 15 THR CA C 60.074 0.3 1 119 15 15 THR CB C 71.665 0.3 1 120 15 15 THR CG2 C 23.070 0.3 1 121 16 16 LYS H H 8.873 0.020 1 122 16 16 LYS HA H 4.556 0.020 1 123 16 16 LYS HB2 H 1.819 0.020 2 124 16 16 LYS HB3 H 1.728 0.020 2 125 16 16 LYS HG2 H 1.479 0.020 2 126 16 16 LYS HG3 H 1.382 0.020 2 127 16 16 LYS HD2 H 1.663 0.020 1 128 16 16 LYS HD3 H 1.663 0.020 1 129 16 16 LYS HE2 H 2.984 0.020 1 130 16 16 LYS HE3 H 2.984 0.020 1 131 16 16 LYS CA C 54.782 0.3 1 132 16 16 LYS CB C 34.305 0.3 1 133 16 16 LYS CG C 25.125 0.3 1 134 16 16 LYS CD C 29.165 0.3 1 135 16 16 LYS CE C 42.259 0.3 1 136 17 17 GLY H H 8.283 0.020 1 137 17 17 GLY HA2 H 3.856 0.020 1 138 17 17 GLY HA3 H 4.108 0.020 1 139 17 17 GLY CA C 44.600 0.3 1 140 18 18 PRO HA H 4.579 0.020 1 141 18 18 PRO HB2 H 2.038 0.020 1 142 18 18 PRO HB3 H 2.367 0.020 1 143 18 18 PRO HG2 H 2.119 0.020 1 144 18 18 PRO HG3 H 2.033 0.020 1 145 18 18 PRO HD2 H 3.343 0.020 1 146 18 18 PRO HD3 H 3.524 0.020 1 147 18 18 PRO CA C 62.799 0.3 1 148 18 18 PRO CB C 33.234 0.3 1 149 18 18 PRO CG C 27.308 0.3 1 150 18 18 PRO CD C 49.768 0.3 1 151 19 19 GLY H H 8.535 0.020 1 152 19 19 GLY HA2 H 4.504 0.020 1 153 19 19 GLY HA3 H 3.726 0.020 1 154 19 19 GLY CA C 43.985 0.3 1 155 20 20 CYS H H 9.178 0.020 1 156 20 20 CYS HA H 4.982 0.020 1 157 20 20 CYS HB2 H 2.512 0.020 1 158 20 20 CYS HB3 H 3.221 0.020 1 159 20 20 CYS CA C 55.904 0.3 1 160 20 20 CYS CB C 39.643 0.3 1 161 21 21 CYS H H 9.959 0.020 1 162 21 21 CYS HA H 4.434 0.020 1 163 21 21 CYS HB2 H 2.771 0.020 1 164 21 21 CYS HB3 H 3.242 0.020 1 165 21 21 CYS CA C 56.857 0.3 1 166 21 21 CYS CB C 39.151 0.3 1 167 22 22 ASN H H 8.699 0.020 1 168 22 22 ASN HA H 4.831 0.020 1 169 22 22 ASN HB2 H 2.696 0.020 2 170 22 22 ASN HB3 H 2.646 0.020 2 171 22 22 ASN HD21 H 7.719 0.020 1 172 22 22 ASN HD22 H 6.895 0.020 1 173 22 22 ASN CA C 52.786 0.3 1 174 22 22 ASN CB C 41.225 0.3 1 175 23 23 GLY H H 8.394 0.020 1 176 23 23 GLY HA2 H 3.865 0.020 1 177 23 23 GLY HA3 H 4.080 0.020 1 178 23 23 GLY CA C 45.394 0.3 1 179 24 24 LYS H H 8.189 0.020 1 180 24 24 LYS HA H 4.488 0.020 1 181 24 24 LYS HB2 H 1.710 0.020 2 182 24 24 LYS HB3 H 1.620 0.020 2 183 24 24 LYS HG2 H 1.456 0.020 2 184 24 24 LYS HG3 H 1.372 0.020 2 185 24 24 LYS HD2 H 1.710 0.020 1 186 24 24 LYS HD3 H 1.710 0.020 1 187 24 24 LYS HE2 H 2.987 0.020 1 188 24 24 LYS HE3 H 2.987 0.020 1 189 24 24 LYS CA C 55.015 0.3 1 190 24 24 LYS CB C 35.233 0.3 1 191 24 24 LYS CG C 25.077 0.3 1 192 24 24 LYS CD C 29.122 0.3 1 193 24 24 LYS CE C 42.287 0.3 1 194 25 25 CYS H H 8.928 0.020 1 195 25 25 CYS HA H 4.701 0.020 1 196 25 25 CYS HB2 H 3.169 0.020 2 197 25 25 CYS HB3 H 2.910 0.020 2 198 25 25 CYS CA C 55.336 0.3 1 199 25 25 CYS CB C 38.089 0.3 1 200 26 26 ILE H H 8.272 0.020 1 201 26 26 ILE HA H 4.249 0.020 1 202 26 26 ILE HB H 2.018 0.020 1 203 26 26 ILE HG12 H 1.481 0.020 2 204 26 26 ILE HG13 H 1.326 0.020 2 205 26 26 ILE HG2 H 0.864 0.020 1 206 26 26 ILE HD1 H 0.783 0.020 1 207 26 26 ILE CA C 60.017 0.3 1 208 26 26 ILE CB C 38.295 0.3 1 209 26 26 ILE CG1 C 26.967 0.3 1 210 26 26 ILE CG2 C 17.262 0.3 1 211 26 26 ILE CD1 C 11.790 0.3 1 212 27 27 CYS H H 8.782 0.020 1 213 27 27 CYS HA H 5.292 0.020 1 214 27 27 CYS HB2 H 2.139 0.020 2 215 27 27 CYS HB3 H 1.505 0.020 2 216 27 27 CYS CA C 54.607 0.3 1 217 27 27 CYS CB C 46.328 0.3 1 218 28 28 ARG H H 8.644 0.020 1 219 28 28 ARG HA H 4.566 0.020 1 220 28 28 ARG HB2 H 1.867 0.020 2 221 28 28 ARG HB3 H 1.807 0.020 2 222 28 28 ARG HG2 H 1.672 0.020 2 223 28 28 ARG HG3 H 1.591 0.020 2 224 28 28 ARG HD2 H 3.202 0.020 1 225 28 28 ARG HD3 H 3.202 0.020 1 226 28 28 ARG HE H 7.284 0.020 1 227 28 28 ARG CA C 55.129 0.3 1 228 28 28 ARG CB C 32.925 0.3 1 229 28 28 ARG CG C 27.169 0.3 1 230 28 28 ARG CD C 43.481 0.3 1 231 29 29 THR H H 8.551 0.020 1 232 29 29 THR HA H 4.573 0.020 1 233 29 29 THR HB H 4.082 0.020 1 234 29 29 THR HG2 H 1.184 0.020 1 235 29 29 THR CA C 62.315 0.3 1 236 29 29 THR CB C 69.965 0.3 1 237 29 29 THR CG2 C 22.022 0.3 1 238 30 30 VAL H H 8.578 0.020 1 239 30 30 VAL HA H 4.444 0.020 1 240 30 30 VAL HB H 2.103 0.020 1 241 30 30 VAL HG1 H 0.994 0.020 2 242 30 30 VAL HG2 H 0.952 0.020 2 243 30 30 VAL CA C 60.186 0.3 1 244 30 30 VAL CB C 32.749 0.3 1 245 30 30 VAL CG1 C 21.426 0.3 1 246 30 30 VAL CG2 C 20.968 0.3 1 247 31 31 PRO HA H 4.351 0.020 1 248 31 31 PRO HB2 H 1.932 0.020 1 249 31 31 PRO HB3 H 2.335 0.020 1 250 31 31 PRO HG2 H 2.106 0.020 1 251 31 31 PRO HG3 H 2.017 0.020 1 252 31 31 PRO HD2 H 3.745 0.020 1 253 31 31 PRO HD3 H 3.976 0.020 1 254 31 31 PRO CA C 64.468 0.3 1 255 31 31 PRO CB C 32.294 0.3 1 256 31 31 PRO CG C 27.792 0.3 1 257 31 31 PRO CD C 51.388 0.3 1 258 32 32 ARG H H 8.658 0.020 1 259 32 32 ARG HA H 4.135 0.020 1 260 32 32 ARG HB2 H 2.011 0.020 2 261 32 32 ARG HB3 H 1.928 0.020 2 262 32 32 ARG HG2 H 1.623 0.020 1 263 32 32 ARG HG3 H 1.623 0.020 1 264 32 32 ARG HD2 H 3.232 0.020 1 265 32 32 ARG HD3 H 3.232 0.020 1 266 32 32 ARG HE H 7.329 0.020 1 267 32 32 ARG CA C 57.993 0.3 1 268 32 32 ARG CB C 29.785 0.3 1 269 32 32 ARG CG C 27.823 0.3 1 270 32 32 ARG CD C 43.280 0.3 1 271 33 33 LYS H H 8.200 0.020 1 272 33 33 LYS HA H 4.395 0.020 1 273 33 33 LYS HB2 H 1.952 0.020 2 274 33 33 LYS HB3 H 1.731 0.020 2 275 33 33 LYS HG2 H 1.505 0.020 2 276 33 33 LYS HG3 H 1.435 0.020 2 277 33 33 LYS HD2 H 1.676 0.020 1 278 33 33 LYS HD3 H 1.676 0.020 1 279 33 33 LYS HE2 H 2.985 0.020 1 280 33 33 LYS HE3 H 2.985 0.020 1 281 33 33 LYS CA C 56.622 0.3 1 282 33 33 LYS CB C 33.815 0.3 1 283 33 33 LYS CG C 25.310 0.3 1 284 33 33 LYS CD C 29.641 0.3 1 285 33 33 LYS CE C 42.273 0.3 1 286 34 34 GLY H H 8.501 0.020 1 287 34 34 GLY HA2 H 4.011 0.020 2 288 34 34 GLY HA3 H 3.861 0.020 2 289 34 34 GLY CA C 46.119 0.3 1 290 35 35 VAL H H 7.317 0.020 1 291 35 35 VAL HA H 4.417 0.020 1 292 35 35 VAL HB H 2.129 0.020 1 293 35 35 VAL HG1 H 0.945 0.020 2 294 35 35 VAL HG2 H 0.851 0.020 2 295 35 35 VAL CA C 60.474 0.3 1 296 35 35 VAL CB C 34.629 0.3 1 297 35 35 VAL CG1 C 21.376 0.3 1 298 35 35 VAL CG2 C 19.756 0.3 1 299 36 36 ASN H H 8.789 0.020 1 300 36 36 ASN HA H 5.145 0.020 1 301 36 36 ASN HB2 H 2.739 0.020 2 302 36 36 ASN HB3 H 2.494 0.020 2 303 36 36 ASN HD21 H 7.712 0.020 2 304 36 36 ASN HD22 H 7.166 0.020 2 305 36 36 ASN CA C 53.013 0.3 1 306 36 36 ASN CB C 40.500 0.3 1 307 37 37 SER H H 8.774 0.020 1 308 37 37 SER HA H 4.656 0.020 1 309 37 37 SER HB2 H 3.793 0.020 2 310 37 37 SER HB3 H 3.714 0.020 2 311 37 37 SER CA C 57.429 0.3 1 312 37 37 SER CB C 64.251 0.3 1 313 38 38 CYS H H 8.973 0.020 1 314 38 38 CYS HA H 5.566 0.020 1 315 38 38 CYS HB2 H 2.847 0.020 1 316 38 38 CYS HB3 H 3.501 0.020 1 317 38 38 CYS CA C 55.624 0.3 1 318 38 38 CYS CB C 48.350 0.3 1 319 39 39 ARG H H 8.787 0.020 1 320 39 39 ARG HA H 5.120 0.020 1 321 39 39 ARG HB2 H 1.607 0.020 2 322 39 39 ARG HB3 H 1.362 0.020 2 323 39 39 ARG HG2 H 1.472 0.020 2 324 39 39 ARG HG3 H 1.361 0.020 2 325 39 39 ARG HD2 H 3.104 0.020 2 326 39 39 ARG HD3 H 2.956 0.020 2 327 39 39 ARG HE H 7.408 0.020 1 328 39 39 ARG CA C 54.635 0.3 1 329 39 39 ARG CB C 36.013 0.3 1 330 39 39 ARG CG C 28.027 0.3 1 331 39 39 ARG CD C 43.359 0.3 1 332 40 40 CYS H H 8.580 0.020 1 333 40 40 CYS HA H 4.925 0.020 1 334 40 40 CYS HB2 H 3.130 0.020 1 335 40 40 CYS HB3 H 3.187 0.020 1 336 40 40 CYS CA C 56.037 0.3 1 337 40 40 CYS CB C 39.651 0.3 1 stop_ save_