data_25758 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the de-novo toxin Hui1 ; _BMRB_accession_number 25758 _BMRB_flat_file_name bmr25758.str _Entry_type original _Submission_date 2015-08-17 _Accession_date 2015-08-17 _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 Mendelman Netanel . . 2 Zhao Ruiming . . 3 Goldstein Steven A.N. . 4 Chill Jordan H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 179 "13C chemical shifts" 49 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-05 update BMRB 'update entry citation' 2015-12-14 original author 'original release' stop_ _Original_release_date 2015-12-14 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; Designer and natural peptide toxin blockers of the KcsA potassium channel identified by phage display ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26627718 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhao R. . . 2 Cuello L. . . 3 Mendelman N. . . 4 Chill J. H. . 5 Goldstein S. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 112 _Journal_issue 50 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7013 _Page_last 7021 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'de-novo toxin Hui1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Hui1 $Hui1 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_Hui1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Hui1 _Molecular_mass 3988.796 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; ACKDYLPKSECTQFRCRTSM KYRLNLCKKTCGTC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 ALA 2 3 CYS 3 4 LYS 4 5 ASP 5 6 TYR 6 7 LEU 7 8 PRO 8 9 LYS 9 10 SER 10 11 GLU 11 12 CYS 12 13 THR 13 14 GLN 14 15 PHE 15 16 ARG 16 17 CYS 17 18 ARG 18 19 THR 19 20 SER 20 21 MET 21 22 LYS 22 23 TYR 23 24 ARG 24 25 LEU 25 26 ASN 26 27 LEU 27 28 CYS 28 29 LYS 29 30 LYS 30 31 THR 31 32 CYS 32 33 GLY 33 34 THR 34 35 CYS 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 $Hui1 . . . . . . 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 $Hui1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '20mM phosphate buffer, 10mM NaCl, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' D2O 7 % 'natural abundance' H2O 93 % 'natural abundance' $Hui1 0.6 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '20mM phosphate buffer, 10mM NaCl, 0.02% NaN3' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 10 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' D2O 99.9 % 'natural abundance' $Hui1 0.6 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _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_1 save_ save_2D_1H-NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_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-HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-13C-HMQC _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-NOESY _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D_1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C-HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 2D_1H-13C-HMQC _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 'ionic strength' 54 . mM pH 6.6 . 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 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 TOCSY' 2D_1H-NOESY '2D_1H-15N HSQC' 2D_1H-13C-HMQC stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Hui1 _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 3 2 CYS HA H 4.75 0.01 1 2 3 2 CYS HB2 H 2.93 0.01 2 3 3 2 CYS HB3 H 3.16 0.01 2 4 3 2 CYS CA C 55 0.1 1 5 4 3 LYS H H 8.1 0.01 1 6 4 3 LYS HA H 4.52 0.01 1 7 4 3 LYS HB2 H 1.61 0.01 2 8 4 3 LYS HB3 H 1.76 0.01 2 9 4 3 LYS HG2 H 0.93 0.01 2 10 4 3 LYS HD2 H 1.29 0.01 2 11 4 3 LYS HE2 H 2.84 0.01 2 12 4 3 LYS CA C 54.8 0.1 1 13 4 3 LYS CB C 35.3 0.1 1 14 4 3 LYS N N 124.8 0.1 1 15 5 4 ASP H H 8.59 0.01 1 16 5 4 ASP HA H 4.96 0.01 1 17 5 4 ASP HB2 H 2.69 0.01 2 18 5 4 ASP HB3 H 3.17 0.01 2 19 5 4 ASP CA C 54.2 0.1 1 20 5 4 ASP N N 120.6 0.1 1 21 6 5 TYR H H 9.04 0.01 1 22 6 5 TYR HA H 4.67 0.01 1 23 6 5 TYR HB2 H 2.92 0.01 2 24 6 5 TYR HB3 H 3.42 0.01 2 25 6 5 TYR HD1 H 7.23 0.01 2 26 6 5 TYR HE1 H 6.87 0.01 2 27 6 5 TYR CA C 58.2 0.1 1 28 6 5 TYR CB C 39.1 0.1 1 29 6 5 TYR N N 120.4 0.1 1 30 7 6 LEU H H 7.06 0.01 1 31 7 6 LEU HA H 4.85 0.01 1 32 7 6 LEU HB2 H 1.49 0.01 2 33 7 6 LEU HB3 H 1.76 0.01 2 34 7 6 LEU HG H 1.66 0.01 2 35 7 6 LEU HD1 H 1.02 0.01 2 36 7 6 LEU HD2 H 1.05 0.01 2 37 7 6 LEU CA C 51.8 0.1 1 38 7 6 LEU CB C 43.5 0.1 1 39 7 6 LEU N N 118.8 0.1 1 40 8 7 PRO HA H 4.48 0.01 1 41 8 7 PRO HB2 H 1.98 0.01 2 42 8 7 PRO HB3 H 2.06 0.01 2 43 8 7 PRO HG2 H 2.48 0.01 2 44 8 7 PRO HG3 H 2.48 0.01 2 45 8 7 PRO HD2 H 3.49 0.01 2 46 8 7 PRO HD3 H 3.82 0.01 2 47 8 7 PRO CA C 62.3 0.1 1 48 9 8 LYS H H 8.46 0.01 1 49 9 8 LYS HA H 4.06 0.01 1 50 9 8 LYS HB2 H 1.82 0.01 2 51 9 8 LYS HB3 H 1.90 0.01 2 52 9 8 LYS HG2 H 1.52 0.01 2 53 9 8 LYS HD2 H 1.72 0.01 2 54 9 8 LYS HE2 H 3.03 0.01 2 55 9 8 LYS CA C 62.7 0.1 1 56 9 8 LYS N N 122.7 0.1 1 57 10 9 SER H H 8.14 0.01 1 58 10 9 SER HA H 4.03 0.01 1 59 10 9 SER HB2 H 3.86 0.01 2 60 10 9 SER HB3 H 3.94 0.01 2 61 10 9 SER CA C 59.3 0.1 1 62 10 9 SER CB C 62.1 0.1 1 63 10 9 SER N N 111 0.1 1 64 11 10 GLU H H 7.82 0.01 1 65 11 10 GLU HA H 4.39 0.01 1 66 11 10 GLU HB2 H 2.08 0.01 2 67 11 10 GLU HB3 H 2.33 0.01 2 68 11 10 GLU HG2 H 2.23 0.01 2 69 11 10 GLU HG3 H 2.44 0.01 2 70 11 10 GLU CA C 58.1 0.1 1 71 11 10 GLU N N 117.8 0.1 1 72 12 11 CYS H H 7.62 0.01 1 73 12 11 CYS HA H 5.12 0.01 1 74 12 11 CYS HB2 H 2.87 0.01 2 75 12 11 CYS CA C 52 0.1 1 76 12 11 CYS CB C 37.5 0.1 1 77 12 11 CYS N N 120.3 0.1 1 78 13 12 THR H H 6.91 0.01 1 79 13 12 THR HA H 4.49 0.01 1 80 13 12 THR HB H 4.65 0.01 1 81 13 12 THR HG2 H 1.19 0.01 2 82 13 12 THR CA C 59 0.1 1 83 13 12 THR CB C 70.9 0.1 1 84 13 12 THR N N 109.8 0.1 1 85 14 13 GLN H H 8.96 0.01 1 86 14 13 GLN HA H 3.83 0.01 1 87 14 13 GLN HB2 H 2.04 0.01 2 88 14 13 GLN HB3 H 2.12 0.01 2 89 14 13 GLN HG2 H 2.47 0.01 2 90 14 13 GLN HE21 H 6.74 0.01 2 91 14 13 GLN HE22 H 7.63 0.01 2 92 14 13 GLN CA C 59.1 0.1 1 93 14 13 GLN N N 120.8 0.1 1 94 15 14 PHE H H 8.44 0.01 1 95 15 14 PHE HA H 4.15 0.01 1 96 15 14 PHE HB2 H 2.77 0.01 2 97 15 14 PHE HB3 H 3.27 0.01 2 98 15 14 PHE HD2 H 7.10 0.01 2 99 15 14 PHE HE2 H 7.31 0.01 2 100 15 14 PHE CA C 61.3 0.1 1 101 15 14 PHE CB C 39.2 0.1 1 102 15 14 PHE N N 118.3 0.1 1 103 16 15 ARG H H 7.61 0.01 1 104 16 15 ARG HA H 3.59 0.01 1 105 16 15 ARG HB2 H 1.77 0.01 2 106 16 15 ARG HB3 H 1.62 0.01 2 107 16 15 ARG HG2 H 1.22 0.01 2 108 16 15 ARG HG3 H 1.30 0.01 2 109 16 15 ARG HD2 H 1.92 0.01 2 110 16 15 ARG HD3 H 2.63 0.01 2 111 16 15 ARG CA C 59.6 0.1 1 112 16 15 ARG N N 121 0.1 1 113 17 16 CYS H H 8.25 0.01 1 114 17 16 CYS HA H 4.20 0.01 1 115 17 16 CYS HB2 H 3.05 0.01 2 116 17 16 CYS HB3 H 3.19 0.01 2 117 17 16 CYS CA C 56.5 0.1 1 118 17 16 CYS CB C 35.9 0.1 1 119 17 16 CYS N N 115.2 0.1 1 120 18 17 ARG H H 7.73 0.01 1 121 18 17 ARG HA H 4.13 0.01 1 122 18 17 ARG HB2 H 1.59 0.01 2 123 18 17 ARG HB3 H 1.82 0.01 2 124 18 17 ARG HG2 H 1.72 0.01 2 125 18 17 ARG HD2 H 3.18 0.01 2 126 18 17 ARG CA C 58 0.1 1 127 18 17 ARG N N 114.5 0.1 1 128 19 18 THR H H 7.40 0.01 1 129 19 18 THR HA H 4.31 0.01 1 130 19 18 THR HB H 4.02 0.01 1 131 19 18 THR HG2 H 0.79 0.01 2 132 19 18 THR CA C 61.8 0.1 1 133 19 18 THR CB C 71.2 0.1 1 134 19 18 THR N N 106 0.1 1 135 20 19 SER H H 8.01 0.01 1 136 20 19 SER HA H 5.06 0.01 1 137 20 19 SER HB2 H 3.91 0.01 2 138 20 19 SER HB3 H 4.07 0.01 2 139 20 19 SER CA C 56.1 0.1 1 140 20 19 SER CB C 63.2 0.1 1 141 20 19 SER N N 117 0.1 1 142 21 20 MET H H 9.24 0.01 1 143 21 20 MET HA H 4.15 0.01 1 144 21 20 MET HB2 H 2.07 0.01 2 145 21 20 MET HB3 H 2.17 0.01 2 146 21 20 MET HG2 H 2.6 0.01 2 147 21 20 MET HG3 H 2.73 0.01 2 148 21 20 MET CA C 58.7 0.1 1 149 21 20 MET CB C 32.3 0.1 1 150 21 20 MET N N 125.4 0.1 1 151 22 21 LYS H H 8.32 0.01 1 152 22 21 LYS HA H 4.11 0.01 1 153 22 21 LYS HB2 H 1.60 0.01 2 154 22 21 LYS HB3 H 1.84 0.01 2 155 22 21 LYS HG2 H 1.12 0.01 2 156 22 21 LYS HD2 H 1.27 0.01 2 157 22 21 LYS HE2 H 2.77 0.01 2 158 22 21 LYS HE3 H 2.84 0.01 2 159 22 21 LYS CA C 59.2 0.1 1 160 22 21 LYS N N 119.5 0.1 1 161 23 22 TYR H H 7.65 0.01 1 162 23 22 TYR HA H 4.04 0.01 1 163 23 22 TYR HB2 H 2.67 0.01 2 164 23 22 TYR HB3 H 3.00 0.01 2 165 23 22 TYR HD1 H 7.37 0.01 2 166 23 22 TYR HE1 H 6.82 0.01 2 167 23 22 TYR CA C 60.2 0.1 1 168 23 22 TYR N N 118.9 0.1 1 169 24 23 ARG H H 8.21 0.01 1 170 24 23 ARG HA H 4.07 0.01 1 171 24 23 ARG HB2 H 1.78 0.01 2 172 24 23 ARG HB3 H 2.43 0.01 2 173 24 23 ARG HG2 H 1.53 0.01 2 174 24 23 ARG HG3 H 1.62 0.01 2 175 24 23 ARG HD2 H 3.24 0.01 2 176 24 23 ARG HD3 H 3.36 0.01 2 177 24 23 ARG HE H 7.32 0.01 1 178 24 23 ARG CA C 60 0.1 1 179 24 23 ARG N N 117.4 0.1 1 180 25 24 LEU H H 8.37 0.01 1 181 25 24 LEU HA H 4.41 0.01 1 182 25 24 LEU HB2 H 1.81 0.01 2 183 25 24 LEU HB3 H 1.54 0.01 2 184 25 24 LEU HG H 1.68 0.01 2 185 25 24 LEU HD1 H 0.91 0.01 2 186 25 24 LEU HD2 H 0.95 0.01 2 187 25 24 LEU CA C 55.8 0.1 1 188 25 24 LEU CB C 42.7 0.1 1 189 25 24 LEU N N 110.6 0.1 1 190 26 25 ASN H H 7.14 0.01 1 191 26 25 ASN HA H 5.10 0.01 1 192 26 25 ASN HB2 H 2.95 0.01 2 193 26 25 ASN CA C 55.1 0.1 1 194 26 25 ASN N N 113.4 0.1 1 195 27 26 LEU H H 7.97 0.01 1 196 27 26 LEU HA H 4.40 0.01 1 197 27 26 LEU HB2 H 1.58 0.01 2 198 27 26 LEU HG H 1.46 0.01 2 199 27 26 LEU HD1 H 0.37 0.01 2 200 27 26 LEU HD2 H 0.76 0.01 2 201 27 26 LEU CA C 55.1 0.1 1 202 27 26 LEU CB C 43.5 0.1 1 203 27 26 LEU N N 117 0.1 1 204 28 27 CYS H H 8.58 0.01 1 205 28 27 CYS HA H 5.46 0.01 1 206 28 27 CYS HB2 H 3.00 0.01 2 207 28 27 CYS HB3 H 3.15 0.01 2 208 28 27 CYS CA C 53.6 0.1 1 209 28 27 CYS N N 118.6 0.1 1 210 29 28 LYS H H 8.51 0.01 1 211 29 28 LYS HA H 3.82 0.01 1 212 29 28 LYS HB2 H 1.52 0.01 2 213 29 28 LYS HB3 H 1.64 0.01 2 214 29 28 LYS HG2 H 1.24 0.01 2 215 29 28 LYS HG3 H 1.34 0.01 2 216 29 28 LYS HD2 H 1.80 0.01 2 217 29 28 LYS HE2 H 3.10 0.01 2 218 29 28 LYS CA C 60.2 0.1 1 219 29 28 LYS N N 118.3 0.1 1 220 30 29 LYS H H 7.33 0.01 1 221 30 29 LYS HA H 4.15 0.01 1 222 30 29 LYS HB2 H 1.73 0.01 2 223 30 29 LYS HB3 H 1.76 0.01 2 224 30 29 LYS HG2 H 1.31 0.01 2 225 30 29 LYS HD2 H 1.62 0.01 2 226 30 29 LYS HE2 H 2.98 0.01 2 227 30 29 LYS CA C 58.7 0.1 1 228 30 29 LYS N N 116.9 0.1 1 229 31 30 THR H H 10.56 0.01 1 230 31 30 THR HA H 3.8 0.01 1 231 31 30 THR HB H 4.00 0.01 1 232 31 30 THR HG2 H 1.14 0.01 2 233 31 30 THR CA C 68.4 0.1 1 234 31 30 THR CB C 67.8 0.1 1 235 31 30 THR N N 123.6 0.1 1 236 32 31 CYS H H 8.82 0.01 1 237 32 31 CYS HA H 4.84 0.01 1 238 32 31 CYS HB2 H 2.91 0.01 2 239 32 31 CYS HB3 H 3.31 0.01 2 240 32 31 CYS CA C 52.7 0.1 1 241 32 31 CYS CB C 35.5 0.1 1 242 32 31 CYS N N 113.6 0.1 1 243 33 32 GLY H H 7.83 0.01 1 244 33 32 GLY HA2 H 4.10 0.01 2 245 33 32 GLY CA C 46.7 0.1 1 246 33 32 GLY N N 109.7 0.1 1 247 34 33 THR H H 8.84 0.01 1 248 34 33 THR HA H 4.32 0.01 1 249 34 33 THR HB H 4.48 0.01 1 250 34 33 THR HG2 H 1.10 0.01 2 251 34 33 THR CA C 62.6 0.1 1 252 34 33 THR CB C 68.1 0.1 1 253 34 33 THR N N 113.8 0.1 1 254 35 34 CYS H H 7.71 0.01 1 255 35 34 CYS HA H 4.28 0.01 1 256 35 34 CYS HB2 H 3.10 0.01 2 257 35 34 CYS HB3 H 3.28 0.01 2 258 35 34 CYS CA C 56.2 0.1 1 259 35 34 CYS N N 122.9 0.1 1 stop_ save_