data_25917 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ProTx-II ; _BMRB_accession_number 25917 _BMRB_flat_file_name bmr25917.str _Entry_type original _Submission_date 2015-12-08 _Accession_date 2015-12-08 _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 Christina I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 196 "13C chemical shifts" 84 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-19 update BMRB 'update entry citation' 2016-07-05 original author 'original release' stop_ _Original_release_date 2016-07-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interaction of Tarantula Venom Peptide ProTx-II with Lipid Membranes is a Prerequisite for its Inhibition of Human Voltage-gated Sodium Channel NaV1.7 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27311819 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Henriques Sonia T. . 2 Deplazes Evelyn . . 3 Lawrence Nicole . . 4 Chenval Olivier . . 5 Inserra Marco . . 6 Thongyoo Panumart . . 7 Marks Alan E. . 8 Vetter Irina . . 9 Craik David J. . 10 Schroeder Christina I. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 291 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 17049 _Page_last 17065 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ProTx-II _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3839.690 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; YCQKWMWTCDSERKCCEGMV CRLWCKKKLW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 TYR 2 2 CYS 3 3 GLN 4 4 LYS 5 5 TRP 6 6 MET 7 7 TRP 8 8 THR 9 9 CYS 10 10 ASP 11 11 SER 12 12 GLU 13 13 ARG 14 14 LYS 15 15 CYS 16 16 CYS 17 17 GLU 18 18 GLY 19 19 MET 20 20 VAL 21 21 CYS 22 22 ARG 23 23 LEU 24 24 TRP 25 25 CYS 26 26 LYS 27 27 LYS 28 28 LYS 29 29 LEU 30 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 . . . . . . 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 _Details $entity 'chemical synthesis' . . . . . 'Fmoc solid-phase peptide 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 $entity 2 mg 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mg 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _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_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_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_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-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C 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_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 .5 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 water C 13 protons ppm 4.76 internal direct . . . 0 water H 1 protons ppm 4.76 internal direct . . . 0 water N 15 protons ppm 4.76 internal direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' 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 _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 4.389 0.000 . 2 1 1 TYR HB2 H 3.240 0.000 . 3 1 1 TYR HB3 H 3.293 0.002 . 4 1 1 TYR CA C 54.341 0.000 . 5 1 1 TYR CB C 35.812 0.000 . 6 2 2 CYS H H 8.171 0.000 . 7 2 2 CYS HA H 5.094 0.001 . 8 2 2 CYS HB2 H 2.952 0.000 . 9 2 2 CYS HB3 H 3.195 0.000 . 10 2 2 CYS CA C 51.805 0.000 . 11 2 2 CYS CB C 40.451 0.019 . 12 2 2 CYS N N 117.668 0.000 . 13 3 3 GLN H H 9.221 0.000 . 14 3 3 GLN HA H 4.517 0.000 . 15 3 3 GLN HB2 H 2.195 0.000 . 16 3 3 GLN HB3 H 2.365 0.000 . 17 3 3 GLN HG2 H 2.120 0.095 . 18 3 3 GLN HG3 H 2.773 0.000 . 19 3 3 GLN HE21 H 7.251 0.000 . 20 3 3 GLN HE22 H 8.788 0.000 . 21 3 3 GLN CA C 52.011 0.000 . 22 3 3 GLN CB C 28.970 0.000 . 23 3 3 GLN CG C 30.694 1.201 . 24 3 3 GLN N N 117.434 0.000 . 25 3 3 GLN NE2 N 112.742 0.023 . 26 4 4 LYS H H 5.270 0.000 . 27 4 4 LYS HA H 3.708 0.000 . 28 4 4 LYS HB2 H -0.434 0.000 . 29 4 4 LYS HB3 H 1.440 0.000 . 30 4 4 LYS HG2 H 0.432 0.000 . 31 4 4 LYS HG3 H 0.685 0.000 . 32 4 4 LYS HD2 H 1.335 0.009 . 33 4 4 LYS HD3 H 1.335 0.009 . 34 4 4 LYS HE2 H 2.833 0.005 . 35 4 4 LYS HE3 H 2.833 0.005 . 36 4 4 LYS CA C 52.506 0.000 . 37 4 4 LYS CB C 29.985 0.033 . 38 4 4 LYS CG C 22.747 0.021 . 39 4 4 LYS CD C 26.263 0.000 . 40 4 4 LYS CE C 39.250 0.000 . 41 5 5 TRP H H 7.941 0.000 . 42 5 5 TRP HA H 4.317 0.000 . 43 5 5 TRP HB2 H 3.120 0.000 . 44 5 5 TRP HB3 H 3.120 0.000 . 45 5 5 TRP HD1 H 7.476 0.000 . 46 5 5 TRP HE1 H 10.741 0.000 . 47 5 5 TRP HE3 H 7.582 0.000 . 48 5 5 TRP HZ2 H 7.550 0.005 . 49 5 5 TRP HZ3 H 7.180 0.002 . 50 5 5 TRP HH2 H 7.287 0.001 . 51 5 5 TRP CA C 56.591 0.000 . 52 5 5 TRP CB C 25.632 0.000 . 53 5 5 TRP N N 118.577 0.000 . 54 5 5 TRP NE1 N 129.900 0.000 . 55 6 6 MET H H 9.139 0.000 . 56 6 6 MET HA H 3.924 0.000 . 57 6 6 MET HB2 H 0.624 0.005 . 58 6 6 MET HB3 H 1.379 0.004 . 59 6 6 MET HG2 H 1.775 0.014 . 60 6 6 MET HG3 H 1.951 0.000 . 61 6 6 MET CA C 53.883 0.000 . 62 6 6 MET CB C 27.846 0.000 . 63 6 6 MET CG C 24.596 0.019 . 64 6 6 MET N N 118.041 0.000 . 65 7 7 TRP H H 8.676 0.000 . 66 7 7 TRP HA H 5.075 0.000 . 67 7 7 TRP HB2 H 3.468 0.000 . 68 7 7 TRP HB3 H 3.619 0.000 . 69 7 7 TRP HD1 H 7.123 0.000 . 70 7 7 TRP HE1 H 10.239 0.000 . 71 7 7 TRP HE3 H 7.768 0.000 . 72 7 7 TRP HZ2 H 7.633 0.000 . 73 7 7 TRP HZ3 H 7.253 0.005 . 74 7 7 TRP HH2 H 7.370 0.000 . 75 7 7 TRP CA C 53.113 0.000 . 76 7 7 TRP CB C 26.919 0.000 . 77 7 7 TRP N N 121.757 0.000 . 78 7 7 TRP NE1 N 128.978 0.000 . 79 8 8 THR H H 8.533 0.000 . 80 8 8 THR HA H 4.576 0.000 . 81 8 8 THR HB H 4.317 0.000 . 82 8 8 THR HG2 H 1.313 0.000 . 83 8 8 THR CA C 60.134 0.000 . 84 8 8 THR CB C 67.139 0.000 . 85 8 8 THR CG2 C 19.267 0.000 . 86 8 8 THR N N 112.611 0.000 . 87 9 9 CYS H H 7.841 0.000 . 88 9 9 CYS HA H 5.198 0.000 . 89 9 9 CYS HB2 H 3.340 0.000 . 90 9 9 CYS HB3 H 3.440 0.000 . 91 9 9 CYS CA C 50.915 0.000 . 92 9 9 CYS CB C 45.428 0.000 . 93 9 9 CYS N N 116.041 0.000 . 94 10 10 ASP H H 8.744 0.000 . 95 10 10 ASP HA H 4.433 0.000 . 96 10 10 ASP HB2 H 3.218 0.000 . 97 10 10 ASP HB3 H 3.218 0.000 . 98 10 10 ASP CA C 51.222 0.000 . 99 10 10 ASP CB C 37.016 0.000 . 100 10 10 ASP N N 118.399 0.000 . 101 11 11 SER H H 8.424 0.000 . 102 11 11 SER HA H 4.124 0.003 . 103 11 11 SER HB2 H 3.944 0.000 . 104 11 11 SER HB3 H 3.944 0.000 . 105 11 11 SER CA C 59.020 0.000 . 106 11 11 SER CB C 60.066 0.000 . 107 11 11 SER N N 112.253 0.000 . 108 12 12 GLU H H 8.239 0.000 . 109 12 12 GLU HA H 4.481 0.000 . 110 12 12 GLU HB2 H 2.051 0.000 . 111 12 12 GLU HB3 H 2.172 0.000 . 112 12 12 GLU HG2 H 2.427 0.000 . 113 12 12 GLU HG3 H 2.427 0.000 . 114 12 12 GLU CA C 53.836 0.000 . 115 12 12 GLU CB C 26.863 0.002 . 116 12 12 GLU CG C 30.915 0.000 . 117 12 12 GLU N N 124.186 0.000 . 118 13 13 ARG H H 8.194 0.000 . 119 13 13 ARG HA H 4.557 0.000 . 120 13 13 ARG HB2 H 1.820 0.000 . 121 13 13 ARG HB3 H 1.820 0.000 . 122 13 13 ARG HG2 H 1.440 0.000 . 123 13 13 ARG HG3 H 1.636 0.000 . 124 13 13 ARG HD2 H 3.071 0.000 . 125 13 13 ARG HD3 H 3.221 0.000 . 126 13 13 ARG HE H 7.056 0.000 . 127 13 13 ARG CA C 51.992 0.000 . 128 13 13 ARG CB C 26.776 0.000 . 129 13 13 ARG CG C 24.115 0.024 . 130 13 13 ARG CD C 41.008 0.026 . 131 13 13 ARG N N 116.195 0.000 . 132 14 14 LYS H H 7.969 0.000 . 133 14 14 LYS HA H 4.405 0.000 . 134 14 14 LYS HB2 H 1.773 0.000 . 135 14 14 LYS HB3 H 1.923 0.000 . 136 14 14 LYS HG2 H 1.475 0.008 . 137 14 14 LYS HG3 H 1.706 0.005 . 138 14 14 LYS HD2 H 3.087 0.004 . 139 14 14 LYS HD3 H 3.087 0.004 . 140 14 14 LYS HE2 H 3.082 0.000 . 141 14 14 LYS HE3 H 3.082 0.000 . 142 14 14 LYS HZ H 7.549 0.000 . 143 14 14 LYS CA C 53.159 0.000 . 144 14 14 LYS CB C 31.014 0.020 . 145 14 14 LYS CG C 26.469 0.001 . 146 14 14 LYS CE C 39.385 0.000 . 147 14 14 LYS N N 121.150 0.000 . 148 15 15 CYS H H 9.162 0.000 . 149 15 15 CYS HA H 4.937 0.001 . 150 15 15 CYS HB2 H 2.534 0.000 . 151 15 15 CYS HB3 H 3.013 0.007 . 152 15 15 CYS CA C 53.093 0.000 . 153 15 15 CYS CB C 38.004 0.000 . 154 15 15 CYS N N 119.435 0.000 . 155 16 16 CYS H H 9.123 0.000 . 156 16 16 CYS HA H 4.555 0.000 . 157 16 16 CYS HB2 H 2.393 0.000 . 158 16 16 CYS HB3 H 3.376 0.002 . 159 16 16 CYS CA C 51.362 0.000 . 160 16 16 CYS CB C 37.233 0.070 . 161 16 16 CYS N N 120.864 0.000 . 162 17 17 GLU H H 8.305 0.000 . 163 17 17 GLU HA H 4.083 0.000 . 164 17 17 GLU HB2 H 2.025 0.000 . 165 17 17 GLU HB3 H 2.082 0.000 . 166 17 17 GLU HG2 H 2.432 0.000 . 167 17 17 GLU HG3 H 2.432 0.000 . 168 17 17 GLU CA C 54.840 0.000 . 169 17 17 GLU CB C 25.898 0.042 . 170 17 17 GLU CG C 31.093 0.000 . 171 17 17 GLU N N 118.077 0.000 . 172 18 18 GLY H H 8.861 0.000 . 173 18 18 GLY HA2 H 4.298 0.000 . 174 18 18 GLY HA3 H 3.706 0.000 . 175 18 18 GLY CA C 42.012 0.000 . 176 18 18 GLY N N 111.182 0.000 . 177 19 19 MET H H 7.528 0.000 . 178 19 19 MET HA H 5.097 0.000 . 179 19 19 MET HB2 H 1.925 0.000 . 180 19 19 MET HB3 H 2.174 0.007 . 181 19 19 MET HG2 H 2.368 0.006 . 182 19 19 MET HG3 H 2.368 0.006 . 183 19 19 MET CA C 51.128 0.000 . 184 19 19 MET CB C 34.904 0.014 . 185 19 19 MET CG C 30.485 0.000 . 186 19 19 MET N N 117.827 0.000 . 187 20 20 VAL H H 9.110 0.000 . 188 20 20 VAL HA H 4.473 0.000 . 189 20 20 VAL HB H 1.939 0.000 . 190 20 20 VAL HG1 H 0.856 0.000 . 191 20 20 VAL HG2 H 0.856 0.000 . 192 20 20 VAL CA C 56.451 0.000 . 193 20 20 VAL CB C 32.117 0.000 . 194 20 20 VAL CG1 C 18.088 0.000 . 195 20 20 VAL N N 116.719 0.000 . 196 21 21 CYS H H 8.943 0.000 . 197 21 21 CYS HA H 4.808 0.000 . 198 21 21 CYS HB2 H 2.854 0.000 . 199 21 21 CYS HB3 H 3.337 0.000 . 200 21 21 CYS CA C 52.509 0.000 . 201 21 21 CYS CB C 37.078 0.028 . 202 21 21 CYS N N 122.699 0.000 . 203 22 22 ARG H H 8.248 0.000 . 204 22 22 ARG HA H 4.522 0.000 . 205 22 22 ARG HB2 H 1.591 0.000 . 206 22 22 ARG HB3 H 1.736 0.000 . 207 22 22 ARG HG2 H 1.479 0.000 . 208 22 22 ARG HG3 H 1.559 0.002 . 209 22 22 ARG HD2 H 3.129 0.000 . 210 22 22 ARG HD3 H 3.256 0.000 . 211 22 22 ARG HE H 7.243 0.001 . 212 22 22 ARG CA C 52.576 0.000 . 213 22 22 ARG CB C 33.792 6.612 . 214 22 22 ARG CG C 26.398 0.000 . 215 22 22 ARG N N 134.904 0.000 . 216 23 23 LEU H H 8.108 0.000 . 217 23 23 LEU HA H 3.723 0.005 . 218 23 23 LEU HB2 H 1.027 0.005 . 219 23 23 LEU HB3 H 2.153 0.000 . 220 23 23 LEU HG H 1.384 0.008 . 221 23 23 LEU HD1 H 0.808 0.000 . 222 23 23 LEU HD2 H 0.808 0.000 . 223 23 23 LEU CA C 58.762 0.000 . 224 23 23 LEU CB C 37.343 0.019 . 225 23 23 LEU CG C 24.734 0.000 . 226 23 23 LEU CD1 C 20.593 0.000 . 227 23 23 LEU N N 123.936 0.000 . 228 24 24 TRP H H 8.115 0.000 . 229 24 24 TRP HA H 5.319 0.000 . 230 24 24 TRP HB2 H 2.698 0.000 . 231 24 24 TRP HB3 H 3.002 0.004 . 232 24 24 TRP HD1 H 7.063 0.000 . 233 24 24 TRP HE1 H 10.235 0.000 . 234 24 24 TRP HE3 H 7.793 0.816 . 235 24 24 TRP HZ2 H 7.465 0.000 . 236 24 24 TRP HZ3 H 6.924 0.002 . 237 24 24 TRP HH2 H 7.641 0.010 . 238 24 24 TRP CA C 53.633 0.000 . 239 24 24 TRP CB C 29.503 0.028 . 240 24 24 TRP N N 123.699 0.000 . 241 24 24 TRP NE1 N 129.418 0.000 . 242 25 25 CYS H H 8.671 0.000 . 243 25 25 CYS HA H 4.915 0.000 . 244 25 25 CYS HB2 H 3.174 0.006 . 245 25 25 CYS HB3 H 3.388 0.004 . 246 25 25 CYS CA C 53.656 0.000 . 247 25 25 CYS CB C 37.264 0.030 . 248 25 25 CYS N N 118.684 0.000 . 249 26 26 LYS H H 9.316 0.000 . 250 26 26 LYS HA H 4.973 0.000 . 251 26 26 LYS HB2 H 1.731 0.000 . 252 26 26 LYS HB3 H 2.035 0.000 . 253 26 26 LYS HG2 H 1.479 0.000 . 254 26 26 LYS HG3 H 1.615 0.000 . 255 26 26 LYS HE2 H 2.830 0.001 . 256 26 26 LYS HE3 H 2.830 0.001 . 257 26 26 LYS HZ H 7.610 0.002 . 258 26 26 LYS CA C 52.104 0.000 . 259 26 26 LYS CB C 32.887 0.014 . 260 26 26 LYS CG C 24.038 0.027 . 261 26 26 LYS CE C 39.115 0.000 . 262 26 26 LYS N N 124.865 0.000 . 263 27 27 LYS H H 8.461 0.000 . 264 27 27 LYS HA H 4.303 0.000 . 265 27 27 LYS HB2 H 1.629 0.012 . 266 27 27 LYS HB3 H 1.768 0.000 . 267 27 27 LYS HG2 H 1.161 0.000 . 268 27 27 LYS HG3 H 1.161 0.000 . 269 27 27 LYS HE2 H 2.825 0.000 . 270 27 27 LYS HE3 H 2.825 0.000 . 271 27 27 LYS HZ H 7.448 0.000 . 272 27 27 LYS C C 54.469 0.000 . 273 27 27 LYS CB C 30.360 0.000 . 274 27 27 LYS CG C 22.775 0.000 . 275 27 27 LYS CE C 39.234 0.000 . 276 27 27 LYS N N 119.792 0.000 . 277 28 28 LYS H H 8.157 0.000 . 278 28 28 LYS HA H 4.106 0.000 . 279 28 28 LYS HB2 H 1.510 0.000 . 280 28 28 LYS HB3 H 1.629 0.000 . 281 28 28 LYS HG2 H 1.146 0.000 . 282 28 28 LYS HG3 H 1.146 0.000 . 283 28 28 LYS HE2 H 2.735 0.001 . 284 28 28 LYS HE3 H 2.735 0.001 . 285 28 28 LYS HZ H 7.443 0.006 . 286 28 28 LYS CA C 53.883 0.000 . 287 28 28 LYS CB C 30.390 0.013 . 288 28 28 LYS CG C 22.126 0.000 . 289 28 28 LYS CE C 39.088 0.000 . 290 28 28 LYS N N 122.343 0.000 . 291 29 29 LEU H H 8.290 0.300 . 292 29 29 LEU HA H 4.320 0.000 . 293 29 29 LEU HB2 H 1.721 0.123 . 294 29 29 LEU HB3 H 1.650 0.196 . 295 29 29 LEU HG H 1.365 0.000 . 296 29 29 LEU HD1 H 0.886 0.005 . 297 29 29 LEU HD2 H 0.812 0.007 . 298 29 29 LEU CA C 52.134 0.000 . 299 29 29 LEU CB C 26.262 0.080 . 300 29 29 LEU CD1 C 22.047 0.000 . 301 29 29 LEU CD2 C 22.047 0.000 . 302 29 29 LEU N N 118.006 0.000 . 303 30 30 TRP H H 8.009 0.000 . 304 30 30 TRP HA H 4.643 0.000 . 305 30 30 TRP HB2 H 3.228 0.000 . 306 30 30 TRP HB3 H 3.321 0.002 . 307 30 30 TRP HD1 H 7.252 0.000 . 308 30 30 TRP HE1 H 10.163 0.000 . 309 30 30 TRP HZ2 H 7.494 0.004 . 310 30 30 TRP CA C 53.813 0.000 . 311 30 30 TRP CB C 27.048 0.014 . 312 30 30 TRP N N 121.543 0.000 . 313 30 30 TRP NE1 N 129.172 0.000 . stop_ save_