data_30648 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Dg3b ; _BMRB_accession_number 30648 _BMRB_flat_file_name bmr30648.str _Entry_type original _Submission_date 2019-07-25 _Accession_date 2019-07-25 _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 Agwa A. J. . 2 Schroeder C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 215 "13C chemical shifts" 108 "15N chemical shifts" 39 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-17 original BMRB . stop_ _Original_release_date 2019-07-29 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Dg3b ; _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 Agwa A. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 'Venom polypeptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 4147.926 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GITCDLIGNERLCVVHCLAK GFRGGWCDSRKVCNCRR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 THR 4 CYS 5 ASP 6 LEU 7 ILE 8 GLY 9 ASN 10 GLU 11 ARG 12 LEU 13 CYS 14 VAL 15 VAL 16 HIS 17 CYS 18 LEU 19 ALA 20 LYS 21 GLY 22 PHE 23 ARG 24 GLY 25 GLY 26 TRP 27 CYS 28 ASP 29 SER 30 ARG 31 LYS 32 VAL 33 CYS 34 ASN 35 CYS 36 ARG 37 ARG 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_1 'Dolopus genitalis' 2488630 Eukaryota Metazoa Dolopus genitalis 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_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mg/mL 0 Dg3b, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_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_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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 . M pH 4 . pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 protons ppm 4.78 internal direct . . . 0.1 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC' '2D 1H-15N HSQC' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_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 GLY HA2 H 3.851 0.007 . 2 1 1 GLY HA3 H 3.851 0.007 . 3 1 1 GLY CA C 43.020 0.000 . 4 2 2 ILE H H 8.479 0.001 . 5 2 2 ILE HA H 4.287 0.003 . 6 2 2 ILE HB H 1.798 0.003 . 7 2 2 ILE HG12 H 1.263 0.002 . 8 2 2 ILE HG13 H 1.050 0.005 . 9 2 2 ILE HG2 H 0.794 0.003 . 10 2 2 ILE HD1 H 0.718 0.005 . 11 2 2 ILE CA C 62.589 0.000 . 12 2 2 ILE CB C 38.988 0.000 . 13 2 2 ILE CG1 C 27.064 0.018 . 14 2 2 ILE CG2 C 17.394 0.000 . 15 2 2 ILE CD1 C 12.911 0.000 . 16 2 2 ILE N N 116.747 0.000 . 17 3 3 THR H H 8.174 0.002 . 18 3 3 THR HA H 4.306 0.006 . 19 3 3 THR HB H 4.073 0.004 . 20 3 3 THR HG2 H 1.113 0.002 . 21 3 3 THR CA C 58.417 0.000 . 22 3 3 THR CB C 69.856 0.000 . 23 3 3 THR CG2 C 21.830 0.000 . 24 3 3 THR N N 117.859 0.000 . 25 4 4 CYS H H 8.483 0.001 . 26 4 4 CYS HA H 4.805 0.001 . 27 4 4 CYS HB2 H 3.137 0.003 . 28 4 4 CYS HB3 H 2.937 0.002 . 29 4 4 CYS CA C 54.807 0.000 . 30 4 4 CYS CB C 41.992 0.012 . 31 4 4 CYS N N 119.163 0.000 . 32 5 5 ASP H H 8.347 0.003 . 33 5 5 ASP HA H 4.579 0.004 . 34 5 5 ASP HB2 H 2.793 0.006 . 35 5 5 ASP HB3 H 2.793 0.006 . 36 5 5 ASP CA C 54.447 0.000 . 37 5 5 ASP CB C 40.254 0.000 . 38 5 5 ASP N N 119.203 0.000 . 39 6 6 LEU H H 8.001 0.002 . 40 6 6 LEU HA H 4.452 0.004 . 41 6 6 LEU HB2 H 1.659 0.005 . 42 6 6 LEU HB3 H 1.659 0.005 . 43 6 6 LEU HG H 1.578 0.003 . 44 6 6 LEU HD1 H 0.905 0.003 . 45 6 6 LEU HD2 H 0.905 0.003 . 46 6 6 LEU CA C 54.727 0.000 . 47 6 6 LEU CB C 42.910 0.000 . 48 6 6 LEU CG C 26.699 0.000 . 49 6 6 LEU CD1 C 24.870 0.000 . 50 6 6 LEU CD2 C 24.870 0.000 . 51 6 6 LEU N N 119.968 0.000 . 52 7 7 ILE H H 8.180 0.002 . 53 7 7 ILE HA H 3.969 0.002 . 54 7 7 ILE HB H 1.826 0.001 . 55 7 7 ILE HG12 H 1.515 0.004 . 56 7 7 ILE HG13 H 1.201 0.003 . 57 7 7 ILE HG2 H 0.916 0.003 . 58 7 7 ILE HD1 H 0.872 0.001 . 59 7 7 ILE CA C 62.189 0.000 . 60 7 7 ILE CB C 38.111 0.000 . 61 7 7 ILE CG1 C 27.942 0.048 . 62 7 7 ILE CG2 C 17.298 0.000 . 63 7 7 ILE CD1 C 12.964 0.000 . 64 7 7 ILE N N 121.452 0.000 . 65 8 8 GLY H H 8.589 0.003 . 66 8 8 GLY HA2 H 3.686 0.002 . 67 8 8 GLY HA3 H 4.173 0.003 . 68 8 8 GLY CA C 45.245 0.032 . 69 8 8 GLY N N 112.447 0.000 . 70 9 9 ASN H H 8.174 0.001 . 71 9 9 ASN HA H 4.832 0.007 . 72 9 9 ASN HB2 H 3.043 0.003 . 73 9 9 ASN HB3 H 2.833 0.002 . 74 9 9 ASN HD21 H 7.714 0.008 . 75 9 9 ASN HD22 H 6.936 0.006 . 76 9 9 ASN CA C 53.184 0.000 . 77 9 9 ASN CB C 38.487 0.016 . 78 9 9 ASN N N 119.869 0.000 . 79 9 9 ASN ND2 N 112.131 0.007 . 80 10 10 GLU H H 8.575 0.002 . 81 10 10 GLU HA H 4.395 0.003 . 82 10 10 GLU HB2 H 2.266 0.003 . 83 10 10 GLU HB3 H 2.083 0.003 . 84 10 10 GLU HG2 H 2.533 0.004 . 85 10 10 GLU HG3 H 2.533 0.004 . 86 10 10 GLU CA C 56.981 0.000 . 87 10 10 GLU CB C 29.124 0.019 . 88 10 10 GLU CG C 33.729 0.000 . 89 10 10 GLU N N 122.610 0.000 . 90 11 11 ARG H H 8.372 0.003 . 91 11 11 ARG HA H 4.060 0.003 . 92 11 11 ARG HB2 H 1.984 0.005 . 93 11 11 ARG HB3 H 1.916 0.006 . 94 11 11 ARG HG2 H 1.729 0.002 . 95 11 11 ARG HG3 H 1.665 0.002 . 96 11 11 ARG HD2 H 3.253 0.002 . 97 11 11 ARG HD3 H 3.253 0.002 . 98 11 11 ARG HE H 7.293 0.003 . 99 11 11 ARG CA C 59.525 0.000 . 100 11 11 ARG CB C 29.930 0.000 . 101 11 11 ARG CG C 28.073 0.017 . 102 11 11 ARG CD C 42.914 0.000 . 103 11 11 ARG N N 125.151 0.000 . 104 12 12 LEU H H 8.124 0.003 . 105 12 12 LEU HA H 4.083 0.003 . 106 12 12 LEU HB2 H 1.854 0.002 . 107 12 12 LEU HB3 H 1.483 0.003 . 108 12 12 LEU HG H 1.667 0.003 . 109 12 12 LEU HD1 H 0.965 0.002 . 110 12 12 LEU HD2 H 0.898 0.002 . 111 12 12 LEU CA C 57.765 0.000 . 112 12 12 LEU CB C 41.291 0.018 . 113 12 12 LEU CG C 27.003 0.000 . 114 12 12 LEU CD1 C 24.801 0.000 . 115 12 12 LEU CD2 C 24.820 0.000 . 116 12 12 LEU N N 117.286 0.000 . 117 13 13 CYS H H 7.799 0.003 . 118 13 13 CYS HA H 4.509 0.004 . 119 13 13 CYS HB2 H 3.068 0.004 . 120 13 13 CYS HB3 H 2.859 0.003 . 121 13 13 CYS CA C 57.245 0.000 . 122 13 13 CYS CB C 36.024 0.034 . 123 13 13 CYS N N 118.311 0.000 . 124 14 14 VAL H H 7.918 0.002 . 125 14 14 VAL HA H 3.144 0.002 . 126 14 14 VAL HB H 2.279 0.004 . 127 14 14 VAL HG1 H 1.124 0.002 . 128 14 14 VAL HG2 H 1.013 0.001 . 129 14 14 VAL CA C 68.640 0.000 . 130 14 14 VAL CB C 31.645 0.000 . 131 14 14 VAL CG1 C 22.760 0.000 . 132 14 14 VAL CG2 C 21.435 0.000 . 133 14 14 VAL N N 119.794 0.000 . 134 15 15 VAL H H 8.404 0.004 . 135 15 15 VAL HA H 3.647 0.002 . 136 15 15 VAL HB H 2.138 0.003 . 137 15 15 VAL HG1 H 1.123 0.002 . 138 15 15 VAL HG2 H 1.018 0.002 . 139 15 15 VAL CA C 66.956 0.000 . 140 15 15 VAL CB C 31.909 0.000 . 141 15 15 VAL CG1 C 22.176 0.000 . 142 15 15 VAL CG2 C 20.835 0.000 . 143 15 15 VAL N N 122.103 0.000 . 144 16 16 HIS H H 8.029 0.002 . 145 16 16 HIS HA H 4.456 0.006 . 146 16 16 HIS HB2 H 3.557 0.006 . 147 16 16 HIS HB3 H 3.399 0.004 . 148 16 16 HIS HD2 H 7.139 0.001 . 149 16 16 HIS HE1 H 8.712 0.000 . 150 16 16 HIS CA C 56.870 0.000 . 151 16 16 HIS CB C 27.879 0.005 . 152 16 16 HIS N N 119.332 0.000 . 153 17 17 CYS H H 8.458 0.002 . 154 17 17 CYS HA H 4.320 0.005 . 155 17 17 CYS HB2 H 2.807 0.003 . 156 17 17 CYS HB3 H 2.699 0.004 . 157 17 17 CYS CA C 57.755 0.000 . 158 17 17 CYS CB C 36.433 0.019 . 159 17 17 CYS N N 118.209 0.000 . 160 18 18 LEU H H 8.995 0.001 . 161 18 18 LEU HA H 4.453 0.002 . 162 18 18 LEU HB2 H 1.908 0.003 . 163 18 18 LEU HB3 H 1.572 0.004 . 164 18 18 LEU HG H 1.826 0.003 . 165 18 18 LEU HD1 H 0.886 0.002 . 166 18 18 LEU HD2 H 0.886 0.002 . 167 18 18 LEU CA C 54.497 0.000 . 168 18 18 LEU CB C 41.587 0.000 . 169 18 18 LEU CG C 27.325 0.000 . 170 18 18 LEU CD1 C 23.342 0.000 . 171 18 18 LEU CD2 C 23.342 0.000 . 172 18 18 LEU N N 124.014 0.000 . 173 19 19 ALA H H 7.947 0.003 . 174 19 19 ALA HA H 4.233 0.002 . 175 19 19 ALA HB H 1.579 0.002 . 176 19 19 ALA CA C 54.487 0.000 . 177 19 19 ALA CB C 17.787 0.000 . 178 19 19 ALA N N 122.041 0.000 . 179 20 20 LYS H H 7.327 0.001 . 180 20 20 LYS HA H 4.468 0.004 . 181 20 20 LYS HB2 H 2.338 0.004 . 182 20 20 LYS HB3 H 2.025 0.007 . 183 20 20 LYS HG2 H 1.492 0.005 . 184 20 20 LYS HG3 H 1.492 0.005 . 185 20 20 LYS HD2 H 1.654 0.003 . 186 20 20 LYS HD3 H 1.654 0.003 . 187 20 20 LYS HE2 H 3.067 0.005 . 188 20 20 LYS HE3 H 2.950 0.005 . 189 20 20 LYS CA C 54.737 0.000 . 190 20 20 LYS CB C 32.538 0.007 . 191 20 20 LYS CG C 24.353 0.000 . 192 20 20 LYS CD C 28.439 0.000 . 193 20 20 LYS CE C 41.902 0.000 . 194 20 20 LYS N N 124.473 0.000 . 195 21 21 GLY H H 7.882 0.004 . 196 21 21 GLY HA2 H 3.773 0.001 . 197 21 21 GLY HA3 H 4.111 0.003 . 198 21 21 GLY CA C 45.405 0.015 . 199 21 21 GLY N N 106.488 0.000 . 200 22 22 PHE H H 7.935 0.002 . 201 22 22 PHE HA H 4.740 0.003 . 202 22 22 PHE HB2 H 3.695 0.001 . 203 22 22 PHE HB3 H 2.699 0.001 . 204 22 22 PHE HD1 H 7.223 0.001 . 205 22 22 PHE HD2 H 7.223 0.001 . 206 22 22 PHE HE1 H 7.302 0.000 . 207 22 22 PHE HE2 H 7.302 0.000 . 208 22 22 PHE CA C 57.605 0.000 . 209 22 22 PHE CB C 38.697 0.008 . 210 22 22 PHE N N 118.980 0.000 . 211 23 23 ARG H H 8.475 0.001 . 212 23 23 ARG HA H 4.498 0.006 . 213 23 23 ARG HB2 H 1.935 0.005 . 214 23 23 ARG HB3 H 1.788 0.004 . 215 23 23 ARG HG2 H 1.697 0.003 . 216 23 23 ARG HG3 H 1.697 0.003 . 217 23 23 ARG HD2 H 3.260 0.005 . 218 23 23 ARG HD3 H 3.260 0.005 . 219 23 23 ARG HE H 7.666 0.005 . 220 23 23 ARG CA C 56.928 0.000 . 221 23 23 ARG CB C 31.595 0.001 . 222 23 23 ARG CG C 26.961 0.000 . 223 23 23 ARG CD C 43.420 0.000 . 224 23 23 ARG N N 119.845 0.000 . 225 24 24 GLY H H 7.793 0.003 . 226 24 24 GLY HA2 H 3.992 0.005 . 227 24 24 GLY HA3 H 4.308 0.002 . 228 24 24 GLY CA C 44.813 0.008 . 229 24 24 GLY N N 104.177 0.000 . 230 25 25 GLY H H 8.402 0.004 . 231 25 25 GLY HA2 H 4.166 0.003 . 232 25 25 GLY HA3 H 5.046 0.002 . 233 25 25 GLY CA C 46.904 0.000 . 234 25 25 GLY N N 107.826 0.000 . 235 26 26 TRP H H 9.074 0.001 . 236 26 26 TRP HA H 4.894 0.005 . 237 26 26 TRP HB2 H 3.255 0.006 . 238 26 26 TRP HB3 H 3.255 0.006 . 239 26 26 TRP HD1 H 6.878 0.002 . 240 26 26 TRP HE1 H 10.296 0.004 . 241 26 26 TRP HE3 H 7.215 0.004 . 242 26 26 TRP HZ2 H 7.448 0.002 . 243 26 26 TRP HZ3 H 6.872 0.007 . 244 26 26 TRP HH2 H 7.319 0.004 . 245 26 26 TRP CA C 56.647 0.000 . 246 26 26 TRP CB C 32.008 0.000 . 247 26 26 TRP N N 119.792 0.000 . 248 26 26 TRP NE1 N 129.365 0.000 . 249 27 27 CYS H H 8.755 0.003 . 250 27 27 CYS HA H 5.200 0.002 . 251 27 27 CYS HB2 H 3.173 0.006 . 252 27 27 CYS HB3 H 2.868 0.004 . 253 27 27 CYS CA C 54.679 0.000 . 254 27 27 CYS CB C 43.201 0.007 . 255 27 27 CYS N N 121.832 0.000 . 256 28 28 ASP H H 8.252 0.003 . 257 28 28 ASP HA H 4.899 0.003 . 258 28 28 ASP HB2 H 3.526 0.001 . 259 28 28 ASP HB3 H 2.455 0.003 . 260 28 28 ASP CA C 52.283 0.000 . 261 28 28 ASP CB C 42.610 0.000 . 262 28 28 ASP N N 123.951 0.000 . 263 29 29 SER H H 8.566 0.002 . 264 29 29 SER HA H 4.267 0.001 . 265 29 29 SER HB2 H 4.106 0.004 . 266 29 29 SER HB3 H 4.029 0.006 . 267 29 29 SER CA C 60.945 0.000 . 268 29 29 SER CB C 62.743 0.024 . 269 29 29 SER N N 113.221 0.000 . 270 30 30 ARG H H 8.311 0.002 . 271 30 30 ARG HA H 4.401 0.003 . 272 30 30 ARG HB2 H 2.032 0.006 . 273 30 30 ARG HB3 H 1.933 0.003 . 274 30 30 ARG HG2 H 1.617 0.004 . 275 30 30 ARG HG3 H 1.617 0.004 . 276 30 30 ARG HD2 H 3.204 0.004 . 277 30 30 ARG HD3 H 3.204 0.004 . 278 30 30 ARG HE H 7.132 0.002 . 279 30 30 ARG CA C 55.478 0.000 . 280 30 30 ARG CB C 29.376 0.011 . 281 30 30 ARG CG C 27.277 0.000 . 282 30 30 ARG CD C 43.426 0.000 . 283 30 30 ARG N N 122.461 0.000 . 284 31 31 LYS H H 8.357 0.003 . 285 31 31 LYS HA H 3.603 0.002 . 286 31 31 LYS HB2 H 1.671 0.006 . 287 31 31 LYS HB3 H 1.671 0.006 . 288 31 31 LYS HG2 H 1.286 0.004 . 289 31 31 LYS HG3 H 1.286 0.004 . 290 31 31 LYS HD2 H 2.197 0.002 . 291 31 31 LYS HD3 H 1.929 0.002 . 292 31 31 LYS HE2 H 2.980 0.002 . 293 31 31 LYS HE3 H 2.980 0.002 . 294 31 31 LYS HZ H 7.541 0.004 . 295 31 31 LYS CA C 57.674 0.000 . 296 31 31 LYS CB C 33.124 0.000 . 297 31 31 LYS CG C 25.361 0.000 . 298 31 31 LYS CD C 28.461 0.013 . 299 31 31 LYS CE C 42.131 0.000 . 300 31 31 LYS N N 121.461 0.000 . 301 32 32 VAL H H 8.028 0.002 . 302 32 32 VAL HA H 3.916 0.003 . 303 32 32 VAL HB H 2.245 0.003 . 304 32 32 VAL HG1 H 0.783 0.003 . 305 32 32 VAL HG2 H 0.666 0.002 . 306 32 32 VAL CA C 62.053 0.000 . 307 32 32 VAL CB C 32.411 0.000 . 308 32 32 VAL CG1 C 22.009 0.000 . 309 32 32 VAL CG2 C 20.940 0.000 . 310 32 32 VAL N N 120.941 0.000 . 311 33 33 CYS H H 8.367 0.001 . 312 33 33 CYS HA H 4.616 0.003 . 313 33 33 CYS HB2 H 2.792 0.002 . 314 33 33 CYS HB3 H 2.520 0.003 . 315 33 33 CYS CA C 54.896 0.000 . 316 33 33 CYS CB C 36.180 0.000 . 317 33 33 CYS N N 119.269 0.000 . 318 34 34 ASN H H 9.010 0.001 . 319 34 34 ASN HA H 4.535 0.002 . 320 34 34 ASN HB2 H 1.687 0.004 . 321 34 34 ASN HB3 H 1.086 0.002 . 322 34 34 ASN HD21 H 6.747 0.006 . 323 34 34 ASN HD22 H 5.668 0.001 . 324 34 34 ASN CA C 51.576 0.000 . 325 34 34 ASN CB C 40.314 0.034 . 326 34 34 ASN N N 130.135 0.000 . 327 34 34 ASN ND2 N 113.366 0.000 . 328 35 35 CYS H H 8.424 0.005 . 329 35 35 CYS HA H 5.388 0.003 . 330 35 35 CYS HB2 H 2.203 0.003 . 331 35 35 CYS HB3 H 1.303 0.008 . 332 35 35 CYS CA C 51.461 0.000 . 333 35 35 CYS CB C 35.521 0.018 . 334 35 35 CYS N N 117.489 0.000 . 335 36 36 ARG H H 8.767 0.004 . 336 36 36 ARG HA H 4.339 0.002 . 337 36 36 ARG HB2 H 2.005 0.010 . 338 36 36 ARG HB3 H 1.878 0.002 . 339 36 36 ARG HG2 H 1.787 0.004 . 340 36 36 ARG HG3 H 1.787 0.004 . 341 36 36 ARG HD2 H 3.221 0.001 . 342 36 36 ARG HD3 H 3.221 0.001 . 343 36 36 ARG HE H 7.220 0.003 . 344 36 36 ARG CA C 57.759 0.000 . 345 36 36 ARG CB C 31.016 0.000 . 346 36 36 ARG CG C 27.612 0.000 . 347 36 36 ARG CD C 43.441 0.000 . 348 36 36 ARG N N 130.342 0.000 . 349 37 37 ARG H H 8.429 0.006 . 350 37 37 ARG HA H 4.832 0.002 . 351 37 37 ARG HB2 H 1.842 0.004 . 352 37 37 ARG HB3 H 1.842 0.004 . 353 37 37 ARG HG2 H 1.660 0.005 . 354 37 37 ARG HG3 H 1.660 0.005 . 355 37 37 ARG HD2 H 3.146 0.002 . 356 37 37 ARG HD3 H 3.146 0.002 . 357 37 37 ARG HE H 7.186 0.003 . 358 37 37 ARG CA C 54.878 0.000 . 359 37 37 ARG CB C 33.044 0.000 . 360 37 37 ARG CG C 27.059 0.000 . 361 37 37 ARG CD C 43.207 0.000 . 362 37 37 ARG N N 116.884 0.000 . stop_ save_