data_30521 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of spider toxin analogue [E17K]ProTx-II ; _BMRB_accession_number 30521 _BMRB_flat_file_name bmr30521.str _Entry_type original _Submission_date 2018-09-25 _Accession_date 2018-09-25 _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 Schroeder C. I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 199 "13C chemical shifts" 86 "15N chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-09 update BMRB 'update entry citation' 2018-12-13 original author 'original release' stop_ _Original_release_date 2018-09-26 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide-Membrane Interactions Affect the Inhibitory Potency and Selectivity of Spider Toxins ProTx-II and GpTx-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30507158 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lawrence N. . . 2 Wu B. . . 3 Ligutti J. . . 4 Cheneval O. . . 5 Agwa A. J. . 6 Benfield A. H. . 7 Biswas K. . . 8 Craik D. J. . 9 Miranda L. P. . 10 Henriques S. T. . 11 Schroeder C. I. . stop_ _Journal_abbreviation 'ACS Chem. Biol.' _Journal_name_full 'ACS chemical biology' _Journal_volume 14 _Journal_issue 1 _Journal_ISSN 1554-8937 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 118 _Page_last 130 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Beta/omega-theraphotoxin-Tp2a _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 3839.754 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; YCQKWMWTCDSERKCCKGMV CRLWCKKKLW ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 CYS 3 GLN 4 LYS 5 TRP 6 MET 7 TRP 8 THR 9 CYS 10 ASP 11 SER 12 GLU 13 ARG 14 LYS 15 CYS 16 CYS 17 LYS 18 GLY 19 MET 20 VAL 21 CYS 22 ARG 23 LEU 24 TRP 25 CYS 26 LYS 27 LYS 28 LYS 29 LEU 30 TRP 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 'Peruvian green velvet tarantula' 213387 Eukaryota Metazoa Thrixopelma pruriens 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mg/mL [E17K]ProTx-II, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details 'equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _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_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_E._COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'E. 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 . mM pH 3.5 0.5 pH pressure 1 . Pa temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 3.5 0.5 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 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1.0 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 '1D 1H' '2D TOCSY' '2D NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 'E. 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 TYR HA H 4.398 0.002 . 2 1 1 TYR HB2 H 3.250 0.003 . 3 1 1 TYR HB3 H 3.292 0.001 . 4 1 1 TYR HD1 H 7.253 0.003 . 5 1 1 TYR HD2 H 7.253 0.003 . 6 1 1 TYR HE1 H 7.017 0.003 . 7 1 1 TYR HE2 H 7.017 0.003 . 8 1 1 TYR CA C 56.975 0.000 . 9 1 1 TYR CB C 38.611 0.000 . 10 2 2 CYS H H 8.176 0.005 . 11 2 2 CYS HA H 5.104 0.002 . 12 2 2 CYS HB2 H 2.962 0.001 . 13 2 2 CYS HB3 H 3.206 0.001 . 14 2 2 CYS CA C 53.896 0.000 . 15 2 2 CYS CB C 43.300 0.000 . 16 2 2 CYS N N 117.718 0.000 . 17 3 3 GLN H H 9.208 0.002 . 18 3 3 GLN HA H 4.521 0.004 . 19 3 3 GLN HB2 H 2.197 0.003 . 20 3 3 GLN HB3 H 2.361 0.003 . 21 3 3 GLN HG2 H 2.778 0.004 . 22 3 3 GLN HG3 H 2.089 0.001 . 23 3 3 GLN HE21 H 8.818 0.002 . 24 3 3 GLN HE22 H 7.286 0.003 . 25 3 3 GLN CA C 55.525 0.000 . 26 3 3 GLN CB C 31.871 0.000 . 27 3 3 GLN CG C 34.348 0.000 . 28 3 3 GLN N N 117.649 0.000 . 29 4 4 LYS H H 5.270 0.002 . 30 4 4 LYS HA H 3.716 0.005 . 31 4 4 LYS HB2 H 1.443 0.003 . 32 4 4 LYS HB3 H -0.442 0.002 . 33 4 4 LYS HG2 H 0.412 0.003 . 34 4 4 LYS HG3 H 0.693 0.003 . 35 4 4 LYS HE2 H 2.834 0.000 . 36 4 4 LYS HE3 H 2.834 0.000 . 37 4 4 LYS CA C 55.411 0.000 . 38 4 4 LYS CB C 32.914 0.000 . 39 4 4 LYS CG C 25.611 0.000 . 40 4 4 LYS CE C 41.836 0.000 . 41 5 5 TRP H H 7.942 0.003 . 42 5 5 TRP HA H 4.344 0.003 . 43 5 5 TRP HB2 H 3.129 0.007 . 44 5 5 TRP HB3 H 3.129 0.007 . 45 5 5 TRP HD1 H 7.483 0.003 . 46 5 5 TRP HE1 H 10.776 0.001 . 47 5 5 TRP HE3 H 7.590 0.000 . 48 5 5 TRP HZ2 H 7.556 0.004 . 49 5 5 TRP HZ3 H 7.179 0.003 . 50 5 5 TRP HH2 H 7.286 0.001 . 51 5 5 TRP CA C 59.436 0.000 . 52 5 5 TRP CB C 28.687 0.000 . 53 5 5 TRP N N 118.815 0.000 . 54 6 6 MET H H 9.159 0.001 . 55 6 6 MET HA H 3.942 0.002 . 56 6 6 MET HB2 H 0.619 0.004 . 57 6 6 MET HB3 H 1.392 0.004 . 58 6 6 MET HG2 H 1.771 0.004 . 59 6 6 MET HG3 H 1.977 0.004 . 60 6 6 MET CA C 56.810 0.000 . 61 6 6 MET CB C 30.708 0.000 . 62 6 6 MET CG C 27.416 0.000 . 63 6 6 MET N N 118.218 0.000 . 64 7 7 TRP H H 8.689 0.004 . 65 7 7 TRP HA H 5.074 0.002 . 66 7 7 TRP HB2 H 3.474 0.003 . 67 7 7 TRP HB3 H 3.635 0.005 . 68 7 7 TRP HD1 H 7.131 0.003 . 69 7 7 TRP HE1 H 10.258 0.001 . 70 7 7 TRP HE3 H 7.764 0.001 . 71 7 7 TRP HZ2 H 7.635 0.003 . 72 7 7 TRP HZ3 H 7.370 0.000 . 73 7 7 TRP HH2 H 7.369 0.000 . 74 7 7 TRP CA C 56.042 0.000 . 75 7 7 TRP CB C 29.800 0.000 . 76 7 7 TRP N N 122.122 0.000 . 77 8 8 THR H H 8.556 0.003 . 78 8 8 THR HA H 4.579 0.004 . 79 8 8 THR HB H 4.318 0.002 . 80 8 8 THR HG2 H 1.316 0.001 . 81 8 8 THR CA C 62.952 0.000 . 82 8 8 THR CB C 69.951 0.000 . 83 8 8 THR CG2 C 22.095 0.000 . 84 8 8 THR N N 112.824 0.000 . 85 9 9 CYS H H 7.853 0.004 . 86 9 9 CYS HA H 5.203 0.003 . 87 9 9 CYS HB2 H 3.342 0.005 . 88 9 9 CYS HB3 H 3.441 0.004 . 89 9 9 CYS CA C 53.819 0.000 . 90 9 9 CYS CB C 48.347 0.000 . 91 9 9 CYS N N 116.212 0.000 . 92 10 10 ASP H H 8.763 0.002 . 93 10 10 ASP HA H 4.445 0.002 . 94 10 10 ASP HB2 H 3.234 0.004 . 95 10 10 ASP HB3 H 3.234 0.004 . 96 10 10 ASP CA C 53.979 0.000 . 97 10 10 ASP CB C 39.765 0.000 . 98 10 10 ASP N N 118.625 0.000 . 99 11 11 SER H H 8.457 0.002 . 100 11 11 SER HA H 4.127 0.005 . 101 11 11 SER HB2 H 3.947 0.003 . 102 11 11 SER HB3 H 3.947 0.003 . 103 11 11 SER CA C 61.794 0.000 . 104 11 11 SER CB C 62.759 0.000 . 105 11 11 SER N N 112.498 0.000 . 106 12 12 GLU H H 8.209 0.004 . 107 12 12 GLU HA H 4.493 0.001 . 108 12 12 GLU HB2 H 2.065 0.002 . 109 12 12 GLU HB3 H 2.173 0.003 . 110 12 12 GLU HG2 H 2.434 0.003 . 111 12 12 GLU HG3 H 2.434 0.003 . 112 12 12 GLU CA C 56.684 0.000 . 113 12 12 GLU CB C 29.601 0.000 . 114 12 12 GLU CG C 33.516 0.000 . 115 12 12 GLU N N 118.069 0.000 . 116 13 13 ARG H H 8.191 0.003 . 117 13 13 ARG HA H 4.561 0.003 . 118 13 13 ARG HB2 H 1.446 0.004 . 119 13 13 ARG HB3 H 1.819 0.004 . 120 13 13 ARG HG2 H 1.635 0.003 . 121 13 13 ARG HG3 H 1.635 0.003 . 122 13 13 ARG HD2 H 3.088 0.001 . 123 13 13 ARG HD3 H 3.227 0.003 . 124 13 13 ARG HE H 7.048 0.003 . 125 13 13 ARG CA C 54.845 0.000 . 126 13 13 ARG CB C 29.531 0.000 . 127 13 13 ARG CG C 26.902 0.000 . 128 13 13 ARG CD C 43.751 0.000 . 129 13 13 ARG N N 124.627 0.000 . 130 14 14 LYS H H 8.001 0.004 . 131 14 14 LYS HA H 4.419 0.003 . 132 14 14 LYS HB2 H 1.764 0.001 . 133 14 14 LYS HB3 H 1.937 0.003 . 134 14 14 LYS HG2 H 1.474 0.002 . 135 14 14 LYS HG3 H 1.474 0.002 . 136 14 14 LYS HE2 H 3.092 0.000 . 137 14 14 LYS HE3 H 3.092 0.000 . 138 14 14 LYS CA C 55.989 0.000 . 139 14 14 LYS CB C 33.848 0.000 . 140 14 14 LYS CG C 25.213 0.000 . 141 14 14 LYS CE C 42.082 0.000 . 142 14 14 LYS N N 121.262 0.000 . 143 15 15 CYS H H 9.199 0.003 . 144 15 15 CYS HA H 4.936 0.004 . 145 15 15 CYS HB2 H 2.535 0.003 . 146 15 15 CYS HB3 H 3.011 0.004 . 147 15 15 CYS CA C 55.903 0.000 . 148 15 15 CYS CB C 40.719 0.000 . 149 15 15 CYS N N 119.628 0.000 . 150 16 16 CYS H H 9.119 0.003 . 151 16 16 CYS HA H 4.539 0.002 . 152 16 16 CYS HB2 H 2.387 0.002 . 153 16 16 CYS HB3 H 3.362 0.004 . 154 16 16 CYS CA C 54.218 0.000 . 155 16 16 CYS CB C 40.030 0.000 . 156 16 16 CYS N N 121.227 0.000 . 157 17 17 LYS H H 8.143 0.004 . 158 17 17 LYS HA H 4.063 0.001 . 159 17 17 LYS HB2 H 1.735 0.003 . 160 17 17 LYS HB3 H 1.835 0.004 . 161 17 17 LYS HG2 H 1.409 0.004 . 162 17 17 LYS HG3 H 1.481 0.005 . 163 17 17 LYS HE2 H 2.988 0.003 . 164 17 17 LYS HE3 H 2.988 0.003 . 165 17 17 LYS HZ H 7.541 0.001 . 166 17 17 LYS CA C 58.232 0.000 . 167 17 17 LYS CB C 32.719 0.000 . 168 17 17 LYS CG C 24.676 0.000 . 169 17 17 LYS CE C 41.839 0.000 . 170 17 17 LYS N N 119.010 0.000 . 171 18 18 GLY H H 8.890 0.002 . 172 18 18 GLY HA2 H 4.321 0.002 . 173 18 18 GLY HA3 H 3.670 0.003 . 174 18 18 GLY CA C 44.712 0.000 . 175 18 18 GLY N N 112.011 0.000 . 176 19 19 MET H H 7.524 0.003 . 177 19 19 MET HA H 5.105 0.004 . 178 19 19 MET HB2 H 1.933 0.004 . 179 19 19 MET HB3 H 2.158 0.006 . 180 19 19 MET HG2 H 2.359 0.003 . 181 19 19 MET HG3 H 2.167 0.006 . 182 19 19 MET CA C 54.511 0.000 . 183 19 19 MET CB C 37.752 0.000 . 184 19 19 MET CG C 33.141 0.000 . 185 19 19 MET N N 118.063 0.000 . 186 20 20 VAL H H 9.100 0.002 . 187 20 20 VAL HA H 4.498 0.001 . 188 20 20 VAL HB H 1.929 0.002 . 189 20 20 VAL HG2 H 0.840 0.006 . 190 20 20 VAL CA C 59.322 0.000 . 191 20 20 VAL CB C 35.095 0.000 . 192 20 20 VAL CG2 C 24.929 0.000 . 193 20 20 VAL N N 116.809 0.000 . 194 21 21 CYS H H 8.947 0.002 . 195 21 21 CYS HA H 4.818 0.004 . 196 21 21 CYS HB2 H 2.845 0.008 . 197 21 21 CYS HB3 H 3.341 0.002 . 198 21 21 CYS CA C 55.357 0.000 . 199 21 21 CYS CB C 39.988 0.000 . 200 21 21 CYS N N 122.745 0.000 . 201 22 22 ARG H H 8.248 0.003 . 202 22 22 ARG HA H 4.520 0.002 . 203 22 22 ARG HB2 H 1.585 0.005 . 204 22 22 ARG HB3 H 1.727 0.005 . 205 22 22 ARG HG2 H 1.471 0.003 . 206 22 22 ARG HG3 H 1.471 0.003 . 207 22 22 ARG HD2 H 3.126 0.003 . 208 22 22 ARG HD3 H 3.268 0.002 . 209 22 22 ARG HE H 7.247 0.003 . 210 22 22 ARG CA C 54.815 0.000 . 211 22 22 ARG CB C 30.086 0.000 . 212 22 22 ARG CG C 26.878 0.000 . 213 22 22 ARG CD C 43.173 0.000 . 214 22 22 ARG N N 119.040 0.000 . 215 23 23 LEU H H 8.144 0.003 . 216 23 23 LEU HA H 3.732 0.002 . 217 23 23 LEU HB2 H 1.044 0.003 . 218 23 23 LEU HB3 H 2.174 0.005 . 219 23 23 LEU HG H 1.406 0.005 . 220 23 23 LEU HD1 H 0.843 0.002 . 221 23 23 LEU HD2 H 0.804 0.003 . 222 23 23 LEU CA C 61.608 0.000 . 223 23 23 LEU CB C 40.264 0.000 . 224 23 23 LEU CG C 27.573 0.000 . 225 23 23 LEU CD1 C 24.964 0.000 . 226 23 23 LEU CD2 C 22.817 0.000 . 227 23 23 LEU N N 124.099 0.000 . 228 24 24 TRP H H 8.130 0.005 . 229 24 24 TRP HA H 5.327 0.004 . 230 24 24 TRP HB2 H 3.016 0.004 . 231 24 24 TRP HB3 H 2.714 0.003 . 232 24 24 TRP HD1 H 7.065 0.002 . 233 24 24 TRP HE1 H 10.258 0.000 . 234 24 24 TRP HE3 H 7.520 0.003 . 235 24 24 TRP HZ2 H 7.462 0.005 . 236 24 24 TRP HZ3 H 7.179 0.002 . 237 24 24 TRP HH2 H 7.236 0.000 . 238 24 24 TRP CA C 56.524 0.000 . 239 24 24 TRP CB C 32.323 0.000 . 240 24 24 TRP N N 116.531 0.000 . 241 25 25 CYS H H 8.673 0.001 . 242 25 25 CYS HA H 4.909 0.005 . 243 25 25 CYS HB2 H 3.175 0.004 . 244 25 25 CYS HB3 H 3.391 0.003 . 245 25 25 CYS CA C 56.594 0.000 . 246 25 25 CYS CB C 40.165 0.000 . 247 25 25 CYS N N 118.788 0.000 . 248 26 26 LYS H H 9.326 0.002 . 249 26 26 LYS HA H 4.984 0.003 . 250 26 26 LYS HB2 H 2.056 0.002 . 251 26 26 LYS HB3 H 1.732 0.004 . 252 26 26 LYS HG2 H 1.595 0.001 . 253 26 26 LYS HG3 H 1.481 0.003 . 254 26 26 LYS HE2 H 2.827 0.002 . 255 26 26 LYS HE3 H 2.827 0.002 . 256 26 26 LYS HZ H 7.622 0.002 . 257 26 26 LYS CA C 55.108 0.000 . 258 26 26 LYS CB C 35.898 0.000 . 259 26 26 LYS CG C 25.165 0.000 . 260 26 26 LYS CE C 41.828 0.000 . 261 26 26 LYS N N 124.995 0.000 . 262 27 27 LYS H H 8.536 0.003 . 263 27 27 LYS HA H 4.316 0.002 . 264 27 27 LYS HB2 H 1.622 0.002 . 265 27 27 LYS HB3 H 1.761 0.004 . 266 27 27 LYS HG2 H 1.151 0.002 . 267 27 27 LYS HG3 H 1.203 0.002 . 268 27 27 LYS HE2 H 2.003 0.014 . 269 27 27 LYS HE3 H 2.334 0.007 . 270 27 27 LYS HZ H 7.072 0.003 . 271 27 27 LYS CA C 57.328 0.000 . 272 27 27 LYS CB C 33.339 0.000 . 273 27 27 LYS CG C 25.717 0.000 . 274 27 27 LYS CE C 41.335 0.000 . 275 27 27 LYS N N 119.872 0.000 . 276 28 28 LYS H H 8.102 0.004 . 277 28 28 LYS HA H 4.126 0.004 . 278 28 28 LYS HB2 H 1.480 0.002 . 279 28 28 LYS HB3 H 1.667 0.003 . 280 28 28 LYS HG2 H 1.121 0.003 . 281 28 28 LYS HG3 H 1.121 0.003 . 282 28 28 LYS HE2 H 2.724 0.006 . 283 28 28 LYS HE3 H 2.724 0.006 . 284 28 28 LYS HZ H 7.435 0.003 . 285 28 28 LYS CA C 56.269 0.000 . 286 28 28 LYS CB C 33.517 0.000 . 287 28 28 LYS CG C 24.789 0.000 . 288 28 28 LYS CE C 41.641 0.000 . 289 28 28 LYS N N 122.046 0.000 . 290 29 29 LEU H H 8.148 0.006 . 291 29 29 LEU HA H 4.277 0.002 . 292 29 29 LEU HB2 H 1.478 0.004 . 293 29 29 LEU HB3 H 1.478 0.004 . 294 29 29 LEU HD1 H 0.884 0.001 . 295 29 29 LEU HD2 H 0.794 0.001 . 296 29 29 LEU CA C 55.170 0.000 . 297 29 29 LEU CB C 42.436 0.000 . 298 29 29 LEU CD1 C 24.916 0.000 . 299 29 29 LEU CD2 C 23.307 0.000 . 300 29 29 LEU N N 124.785 0.000 . 301 30 30 TRP H H 7.569 0.007 . 302 30 30 TRP HA H 4.548 0.009 . 303 30 30 TRP HB2 H 3.237 0.002 . 304 30 30 TRP HB3 H 3.367 0.003 . 305 30 30 TRP HD1 H 7.212 0.004 . 306 30 30 TRP HE1 H 10.130 0.002 . 307 30 30 TRP HE3 H 7.664 0.005 . 308 30 30 TRP HZ2 H 7.492 0.002 . 309 30 30 TRP HZ3 H 7.177 0.000 . 310 30 30 TRP HH2 H 7.235 0.000 . 311 30 30 TRP CA C 57.680 0.000 . 312 30 30 TRP CB C 29.788 0.000 . 313 30 30 TRP N N 123.911 0.000 . stop_ save_