data_19396 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Lasiocepsin ; _BMRB_accession_number 19396 _BMRB_flat_file_name bmr19396.str _Entry_type original _Submission_date 2013-07-30 _Accession_date 2013-07-30 _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 Monincova Lenka . . 2 Budesinsky Milos . . 3 Cujova Sabina . . 4 Cerovsky Vaclav . . 5 Veverka Vaclav . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 180 "13C chemical shifts" 90 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-03 update BMRB 'update entry citation' 2014-01-13 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural basis for antimicrobial activity of lasiocepsin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24339323 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Monincova Lenka . . 2 Budinsky Milos . . 3 Cujova Sabina . . 4 Ceovsky Vaclav . . 5 Veverka Vaclav . . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 15 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 301 _Page_last 308 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Lasiocepsin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Lasiocepsin $lasiocepsin 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_lasiocepsin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common lasiocepsin _Molecular_mass 2906.848 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GLPRKILCAIAKKKGKCKGP LKLVCKC ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 PRO 4 ARG 5 LYS 6 ILE 7 LEU 8 CYS 9 ALA 10 ILE 11 ALA 12 LYS 13 LYS 14 LYS 15 GLY 16 LYS 17 CYS 18 LYS 19 GLY 20 PRO 21 LEU 22 LYS 23 LEU 24 VAL 25 CYS 26 LYS 27 CYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-02-23 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 2MBD Lasiocepsin 100.00 27 100.00 100.00 1.40e-07 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $lasiocepsin bees 88510 Eukaryota Metazoa Lasioglossum laticeps stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $lasiocepsin 'chemical synthesis' . na na . na na 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 H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' $lasiocepsin 4 mM '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 processing stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_AMBER _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ ####################### # 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 7 . 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 DSS C 13 'methyl protons' ppm 0.00 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 external direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 external indirect . . . 0.101329118 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 NOESY' '2D 1H-1H TOCSY' '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 Lasiocepsin _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 3.859 0.001 2 2 1 1 GLY HA3 H 3.859 0.001 2 3 1 1 GLY C C 169.826 0.031 1 4 1 1 GLY CA C 43.162 0.050 1 5 2 2 LEU H H 8.622 0.006 1 6 2 2 LEU HA H 4.646 0.010 1 7 2 2 LEU HB2 H 1.592 0.010 1 8 2 2 LEU HB3 H 1.414 0.010 1 9 2 2 LEU HG H 1.720 0.010 1 10 2 2 LEU HD1 H 0.936 0.010 2 11 2 2 LEU HD2 H 0.925 0.010 2 12 2 2 LEU CA C 53.404 0.050 1 13 2 2 LEU CB C 42.567 0.050 1 14 2 2 LEU CG C 27.075 0.050 1 15 2 2 LEU CD1 C 23.433 0.050 1 16 2 2 LEU CD2 C 25.369 0.050 1 17 2 2 LEU N N 122.568 0.050 1 18 3 3 PRO HA H 4.500 0.003 1 19 3 3 PRO HB2 H 1.910 0.002 1 20 3 3 PRO HB3 H 2.466 0.003 1 21 3 3 PRO HG2 H 2.117 0.002 2 22 3 3 PRO HG3 H 2.117 0.002 2 23 3 3 PRO HD2 H 3.555 0.010 1 24 3 3 PRO HD3 H 4.012 0.010 1 25 3 3 PRO C C 177.335 0.050 1 26 3 3 PRO CA C 62.864 0.050 1 27 3 3 PRO CB C 32.406 0.053 1 28 3 3 PRO CG C 27.845 0.049 1 29 3 3 PRO CD C 50.798 0.005 1 30 4 4 ARG H H 8.721 0.002 1 31 4 4 ARG HA H 3.994 0.001 1 32 4 4 ARG HB2 H 1.933 0.004 1 33 4 4 ARG HB3 H 1.826 0.003 1 34 4 4 ARG HG2 H 1.692 0.010 2 35 4 4 ARG HG3 H 1.692 0.010 2 36 4 4 ARG HD2 H 3.207 0.001 2 37 4 4 ARG HD3 H 3.207 0.001 2 38 4 4 ARG HE H 7.268 0.004 1 39 4 4 ARG CA C 59.115 0.050 1 40 4 4 ARG CB C 30.298 0.004 1 41 4 4 ARG CD C 43.379 0.050 1 42 4 4 ARG N N 124.305 0.050 1 43 4 4 ARG NE N 78.160 0.050 1 44 5 5 LYS H H 8.686 0.003 1 45 5 5 LYS HA H 4.048 0.003 1 46 5 5 LYS HB2 H 1.865 0.010 1 47 5 5 LYS HB3 H 1.762 0.003 1 48 5 5 LYS HG2 H 1.481 0.010 2 49 5 5 LYS HG3 H 1.481 0.010 2 50 5 5 LYS HD2 H 1.692 0.010 2 51 5 5 LYS HD3 H 1.692 0.010 2 52 5 5 LYS HE2 H 2.984 0.010 2 53 5 5 LYS HE3 H 2.984 0.010 2 54 5 5 LYS C C 178.657 0.050 1 55 5 5 LYS CA C 59.163 0.050 1 56 5 5 LYS CB C 32.635 0.020 1 57 5 5 LYS N N 117.116 0.050 1 58 6 6 ILE H H 7.364 0.005 1 59 6 6 ILE HA H 4.007 0.001 1 60 6 6 ILE HB H 1.940 0.010 1 61 6 6 ILE HG12 H 1.577 0.010 1 62 6 6 ILE HG13 H 1.291 0.010 1 63 6 6 ILE HG2 H 0.991 0.010 1 64 6 6 ILE HD1 H 0.861 0.001 1 65 6 6 ILE C C 180.162 0.050 1 66 6 6 ILE CA C 62.758 0.026 1 67 6 6 ILE CB C 37.885 0.018 1 68 6 6 ILE CG1 C 28.113 0.002 1 69 6 6 ILE CG2 C 17.706 0.050 1 70 6 6 ILE CD1 C 11.635 0.050 1 71 6 6 ILE N N 119.465 0.050 1 72 7 7 LEU H H 8.080 0.003 1 73 7 7 LEU HA H 4.038 0.002 1 74 7 7 LEU HB2 H 1.688 0.010 2 75 7 7 LEU HB3 H 1.688 0.010 2 76 7 7 LEU HG H 1.585 0.010 1 77 7 7 LEU HD1 H 0.914 0.010 2 78 7 7 LEU HD2 H 0.882 0.010 2 79 7 7 LEU C C 179.647 0.050 1 80 7 7 LEU CA C 58.045 0.050 1 81 7 7 LEU CB C 42.252 0.050 1 82 7 7 LEU CG C 26.855 0.050 1 83 7 7 LEU CD1 C 24.948 0.050 1 84 7 7 LEU CD2 C 23.283 0.050 1 85 7 7 LEU N N 121.958 0.050 1 86 8 8 CYS H H 8.730 0.002 1 87 8 8 CYS HA H 4.548 0.010 1 88 8 8 CYS HB2 H 3.051 0.010 1 89 8 8 CYS HB3 H 2.865 0.001 1 90 8 8 CYS CB C 36.142 0.050 1 91 8 8 CYS N N 115.638 0.050 1 92 9 9 ALA H H 7.736 0.002 1 93 9 9 ALA HA H 4.184 0.009 1 94 9 9 ALA HB H 1.567 0.010 1 95 9 9 ALA C C 180.836 0.016 1 96 9 9 ALA CA C 55.477 0.014 1 97 9 9 ALA CB C 18.171 0.003 1 98 9 9 ALA N N 124.009 0.050 1 99 10 10 ILE H H 8.101 0.003 1 100 10 10 ILE HA H 3.739 0.010 1 101 10 10 ILE HB H 1.919 0.001 1 102 10 10 ILE HG12 H 1.753 0.010 1 103 10 10 ILE HG13 H 1.138 0.010 1 104 10 10 ILE HG2 H 0.899 0.001 1 105 10 10 ILE HD1 H 0.845 0.001 1 106 10 10 ILE C C 177.596 0.050 1 107 10 10 ILE CA C 64.534 0.004 1 108 10 10 ILE CB C 38.223 0.032 1 109 10 10 ILE CG1 C 28.768 0.034 1 110 10 10 ILE CG2 C 17.332 0.050 1 111 10 10 ILE CD1 C 13.537 0.050 1 112 10 10 ILE N N 119.305 0.050 1 113 11 11 ALA H H 7.999 0.004 1 114 11 11 ALA HA H 3.942 0.001 1 115 11 11 ALA HB H 1.382 0.010 1 116 11 11 ALA C C 179.663 0.011 1 117 11 11 ALA CA C 55.290 0.019 1 118 11 11 ALA CB C 18.434 0.018 1 119 11 11 ALA N N 121.508 0.050 1 120 12 12 LYS H H 8.058 0.002 1 121 12 12 LYS HA H 4.059 0.001 1 122 12 12 LYS HB2 H 1.976 0.005 1 123 12 12 LYS HB3 H 1.862 0.010 1 124 12 12 LYS HG2 H 1.499 0.010 2 125 12 12 LYS HG3 H 1.499 0.010 2 126 12 12 LYS HD2 H 1.634 0.010 2 127 12 12 LYS HD3 H 1.634 0.010 2 128 12 12 LYS HE2 H 2.986 0.010 2 129 12 12 LYS HE3 H 2.986 0.010 2 130 12 12 LYS CA C 59.187 0.050 1 131 12 12 LYS CB C 32.600 0.050 1 132 12 12 LYS N N 115.687 0.050 1 133 13 13 LYS H H 7.826 0.006 1 134 13 13 LYS HA H 4.143 0.003 1 135 13 13 LYS HB2 H 1.981 0.010 2 136 13 13 LYS HB3 H 1.981 0.010 2 137 13 13 LYS HG2 H 1.569 0.010 1 138 13 13 LYS HG3 H 1.514 0.010 1 139 13 13 LYS HD2 H 1.702 0.010 2 140 13 13 LYS HD3 H 1.702 0.010 2 141 13 13 LYS HE2 H 2.989 0.010 2 142 13 13 LYS HE3 H 2.989 0.010 2 143 13 13 LYS C C 178.141 0.050 1 144 13 13 LYS CA C 58.685 0.088 1 145 13 13 LYS CB C 32.600 0.050 1 146 13 13 LYS N N 120.587 0.050 1 147 14 14 LYS H H 8.025 0.002 1 148 14 14 LYS HA H 4.288 0.003 1 149 14 14 LYS HB2 H 1.955 0.010 1 150 14 14 LYS HB3 H 1.762 0.010 1 151 14 14 LYS HG2 H 1.464 0.010 2 152 14 14 LYS HG3 H 1.464 0.010 2 153 14 14 LYS HD2 H 1.617 0.010 1 154 14 14 LYS HD3 H 1.591 0.010 1 155 14 14 LYS HE2 H 2.940 0.010 2 156 14 14 LYS HE3 H 2.940 0.010 2 157 14 14 LYS CA C 56.651 0.018 1 158 14 14 LYS CB C 32.979 0.005 1 159 14 14 LYS N N 116.430 0.050 1 160 15 15 GLY H H 7.885 0.002 1 161 15 15 GLY HA2 H 3.954 0.004 1 162 15 15 GLY HA3 H 4.080 0.002 1 163 15 15 GLY C C 174.966 0.014 1 164 15 15 GLY CA C 46.409 0.010 1 165 15 15 GLY N N 108.661 0.050 1 166 16 16 LYS H H 8.299 0.004 1 167 16 16 LYS HA H 4.407 0.004 1 168 16 16 LYS HB2 H 2.032 0.010 1 169 16 16 LYS HB3 H 1.599 0.010 1 170 16 16 LYS HG2 H 1.382 0.003 1 171 16 16 LYS HG3 H 1.268 0.002 1 172 16 16 LYS HD2 H 1.618 0.010 2 173 16 16 LYS HD3 H 1.618 0.010 2 174 16 16 LYS HE2 H 2.978 0.010 2 175 16 16 LYS HE3 H 2.978 0.010 2 176 16 16 LYS C C 175.840 0.050 1 177 16 16 LYS CA C 54.744 0.050 1 178 16 16 LYS CB C 32.897 0.002 1 179 16 16 LYS CG C 24.631 0.001 1 180 16 16 LYS N N 117.160 0.050 1 181 17 17 CYS H H 8.691 0.003 1 182 17 17 CYS HA H 4.331 0.002 1 183 17 17 CYS HB2 H 3.443 0.002 1 184 17 17 CYS HB3 H 2.642 0.002 1 185 17 17 CYS C C 172.022 0.003 1 186 17 17 CYS CA C 56.795 0.050 1 187 17 17 CYS CB C 39.930 0.018 1 188 17 17 CYS N N 123.378 0.050 1 189 18 18 LYS H H 7.708 0.003 1 190 18 18 LYS HA H 4.538 0.001 1 191 18 18 LYS HB2 H 1.902 0.010 1 192 18 18 LYS HB3 H 1.687 0.010 1 193 18 18 LYS HG2 H 1.244 0.010 2 194 18 18 LYS HG3 H 1.244 0.010 2 195 18 18 LYS HD2 H 1.668 0.010 2 196 18 18 LYS HD3 H 1.668 0.010 2 197 18 18 LYS HE2 H 2.963 0.010 2 198 18 18 LYS HE3 H 2.963 0.010 2 199 18 18 LYS CB C 35.840 0.004 1 200 18 18 LYS CG C 24.164 0.050 1 201 18 18 LYS N N 121.370 0.050 1 202 19 19 GLY H H 9.036 0.001 1 203 19 19 GLY HA2 H 4.263 0.010 1 204 19 19 GLY HA3 H 3.802 0.002 1 205 19 19 GLY C C 174.356 0.050 1 206 19 19 GLY CA C 45.353 0.020 1 207 19 19 GLY N N 111.141 0.050 1 208 20 20 PRO HA H 4.371 0.010 1 209 20 20 PRO HB2 H 1.990 0.001 1 210 20 20 PRO HB3 H 2.471 0.001 1 211 20 20 PRO HG2 H 2.120 0.010 1 212 20 20 PRO HG3 H 2.097 0.010 1 213 20 20 PRO HD2 H 3.999 0.010 1 214 20 20 PRO HD3 H 3.794 0.001 1 215 20 20 PRO C C 178.505 0.017 1 216 20 20 PRO CA C 64.938 0.050 1 217 20 20 PRO CB C 32.256 0.050 1 218 20 20 PRO CG C 27.398 0.036 1 219 20 20 PRO CD C 50.939 0.008 1 220 21 21 LEU H H 7.625 0.002 1 221 21 21 LEU HA H 4.154 0.003 1 222 21 21 LEU HB2 H 1.590 0.010 1 223 21 21 LEU HB3 H 1.846 0.010 1 224 21 21 LEU HG H 1.779 0.010 1 225 21 21 LEU HD1 H 0.969 0.010 2 226 21 21 LEU HD2 H 0.870 0.010 2 227 21 21 LEU CA C 56.895 0.055 1 228 21 21 LEU CB C 41.972 0.013 1 229 21 21 LEU CG C 27.772 0.050 1 230 21 21 LEU CD1 C 25.296 0.050 1 231 21 21 LEU CD2 C 23.951 0.050 1 232 21 21 LEU N N 116.727 0.050 1 233 22 22 LYS H H 7.583 0.003 1 234 22 22 LYS HA H 4.063 0.002 1 235 22 22 LYS HB2 H 1.626 0.010 1 236 22 22 LYS HB3 H 1.893 0.010 1 237 22 22 LYS HG2 H 1.307 0.001 2 238 22 22 LYS HG3 H 1.307 0.001 2 239 22 22 LYS HD2 H 1.476 0.010 2 240 22 22 LYS HD3 H 1.476 0.010 2 241 22 22 LYS HE2 H 3.038 0.010 2 242 22 22 LYS HE3 H 3.038 0.010 2 243 22 22 LYS CA C 59.719 0.050 1 244 22 22 LYS CB C 32.167 0.010 1 245 22 22 LYS CG C 25.049 0.050 1 246 22 22 LYS N N 118.668 0.050 1 247 23 23 LEU H H 7.330 0.003 1 248 23 23 LEU HA H 4.270 0.001 1 249 23 23 LEU HB2 H 1.829 0.010 1 250 23 23 LEU HB3 H 1.677 0.010 1 251 23 23 LEU HG H 1.670 0.010 1 252 23 23 LEU HD1 H 0.949 0.010 2 253 23 23 LEU HD2 H 0.880 0.010 2 254 23 23 LEU CA C 56.820 0.016 1 255 23 23 LEU CB C 41.944 0.007 1 256 23 23 LEU CG C 27.421 0.050 1 257 23 23 LEU CD1 C 24.828 0.050 1 258 23 23 LEU CD2 C 24.503 0.050 1 259 23 23 LEU N N 116.195 0.050 1 260 24 24 VAL H H 7.326 0.002 1 261 24 24 VAL HA H 3.982 0.010 1 262 24 24 VAL HB H 2.086 0.010 1 263 24 24 VAL HG1 H 0.926 0.003 2 264 24 24 VAL HG2 H 1.039 0.010 2 265 24 24 VAL CA C 64.319 0.043 1 266 24 24 VAL CB C 33.258 0.025 1 267 24 24 VAL CG1 C 21.340 0.050 1 268 24 24 VAL CG2 C 20.995 0.050 1 269 24 24 VAL N N 115.225 0.050 1 270 25 25 CYS H H 8.258 0.003 1 271 25 25 CYS HA H 4.061 0.010 1 272 25 25 CYS HB2 H 2.817 0.001 1 273 25 25 CYS HB3 H 3.000 0.010 1 274 25 25 CYS C C 174.297 0.002 1 275 25 25 CYS CB C 38.233 0.005 1 276 25 25 CYS N N 115.376 0.050 1 277 26 26 LYS H H 7.978 0.002 1 278 26 26 LYS HA H 4.173 0.004 1 279 26 26 LYS HB2 H 1.920 0.010 1 280 26 26 LYS HB3 H 1.884 0.010 1 281 26 26 LYS HG2 H 1.377 0.010 2 282 26 26 LYS HG3 H 1.377 0.010 2 283 26 26 LYS HD2 H 1.685 0.010 2 284 26 26 LYS HD3 H 1.685 0.010 2 285 26 26 LYS HE2 H 3.011 0.010 2 286 26 26 LYS HE3 H 3.011 0.010 2 287 26 26 LYS C C 175.125 0.032 1 288 26 26 LYS CA C 56.792 0.050 1 289 26 26 LYS N N 119.613 0.050 1 290 27 27 CYS H H 7.697 0.002 1 291 27 27 CYS HA H 4.483 0.010 1 292 27 27 CYS HB2 H 3.172 0.010 1 293 27 27 CYS HB3 H 3.237 0.001 1 294 27 27 CYS CB C 44.755 0.002 1 295 27 27 CYS N N 121.591 0.050 1 stop_ save_