data_19990 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ShK toxin at pH 5.4 and 7.0 ; _BMRB_accession_number 19990 _BMRB_flat_file_name bmr19990.str _Entry_type original _Submission_date 2014-05-27 _Accession_date 2014-05-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Chemical shifts of the sea anemone potassium toxin ShK, potassium channel blocker' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sher Inbal . . 2 Chang 'Shih Chieh' . . 3 Li Ying . . 4 Chhabra Sandeep . . 5 Palmer Arthur G. III 6 Norton Ray S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 60 "13C chemical shifts" 190 "15N chemical shifts" 59 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-02-28 original BMRB . stop_ _Original_release_date 2014-05-27 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational flexibility in the binding surface of the potassium channel blocker ShK ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 25236806 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sher Inbal . . 2 Chang 'Shih Chieh' . . 3 Li Ying . . 4 Chhabra Sandeep . . 5 Palmer Arthur G. III 6 Norton Ray S. . 7 Chill Jordan H. . stop_ _Journal_abbreviation Chembiochem _Journal_name_full 'Chembiochem : a European journal of chemical biology' _Journal_volume 15 _Journal_issue 16 _Journal_ISSN 1439-7633 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2402 _Page_last 2410 _Year 2014 _Details . loop_ _Keyword NMR 'protein dynamics' 'relaxation dispersion' toxin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ShK _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ShK $ShK 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_ShK _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ShK _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function toxin stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; RSCIDTIPKSRCTAFQCKHS MKYRLSFCRKTCGTC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 SER 3 3 CYS 4 4 ILE 5 5 ASP 6 6 THR 7 7 ILE 8 8 PRO 9 9 LYS 10 10 SER 11 11 ARG 12 12 CYS 13 13 THR 14 14 ALA 15 15 PHE 16 16 GLN 17 17 CYS 18 18 LYS 19 19 HIS 20 20 SER 21 21 MET 22 22 LYS 23 23 TYR 24 24 ARG 25 25 LEU 26 26 SER 27 27 PHE 28 28 CYS 29 29 ARG 30 30 LYS 31 31 THR 32 32 CYS 33 33 GLY 34 34 THR 35 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 _Details $ShK 'sea anemone' 6123 Eukaryota Metazoa Stichodactyla heliantus 'sea anemone' 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 $ShK 'recombinant technology' . Escherichia coli BL21(DE3) pET-32a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'ShK at pH 5.4' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ShK 0.4 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 7 % [U-2H] 'sodium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'ShK at pH 7.0' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ShK 0.4 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' D2O 7 % [U-2H] 'sodium chloride' 10 mM 'natural abundance' 'potassium phosphate' 10 mM 'natural abundance' H2O 93 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing 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_3D_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 20 1 mM pH 5.4 0.1 pH pressure 1 . atm temperature 293 1 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' 35 1 mM pH 7.0 0.1 pH pressure 1 . atm temperature 293 1 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal 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_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' 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 ShK _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 2 2 SER H H 8.93 0.01 . 2 2 2 SER C C 173.3 0.1 . 3 2 2 SER CA C 58.4 0.1 . 4 2 2 SER CB C 63.9 0.1 . 5 3 3 CYS H H 9.03 0.01 . 6 3 3 CYS C C 172.1 0.1 . 7 3 3 CYS CA C 55.2 0.1 . 8 3 3 CYS CB C 38.0 0.1 . 9 3 3 CYS N N 124.8 0.1 . 10 4 4 ILE H H 7.78 0.01 . 11 4 4 ILE C C 175.5 0.1 . 12 4 4 ILE CA C 59.8 0.1 . 13 4 4 ILE CB C 42.3 0.1 . 14 4 4 ILE N N 120.2 0.1 . 15 5 5 ASP H H 8.64 0.01 . 16 5 5 ASP C C 177.3 0.1 . 17 5 5 ASP CA C 54.5 0.1 . 18 5 5 ASP CB C 41.7 0.1 . 19 5 5 ASP N N 123.2 0.1 . 20 6 6 THR H H 9.50 0.01 . 21 6 6 THR C C 174.2 0.1 . 22 6 6 THR CA C 62.1 0.1 . 23 6 6 THR CB C 68.6 0.1 . 24 6 6 THR N N 112.5 0.1 . 25 7 7 ILE H H 7.25 0.01 . 26 7 7 ILE N N 116.0 0.1 . 27 8 8 PRO C C 177.4 0.1 . 28 8 8 PRO CA C 63.5 0.1 . 29 8 8 PRO CB C 31.8 0.1 . 30 9 9 LYS H H 8.36 0.01 . 31 9 9 LYS C C 179.3 0.1 . 32 9 9 LYS CA C 59.8 0.1 . 33 9 9 LYS CB C 31.8 0.1 . 34 9 9 LYS N N 123.9 0.1 . 35 10 10 SER H H 8.46 0.01 . 36 10 10 SER C C 176.1 0.1 . 37 10 10 SER CA C 60.3 0.1 . 38 10 10 SER CB C 62.2 0.1 . 39 10 10 SER N N 113.7 0.1 . 40 11 11 ARG H H 8.14 0.01 . 41 11 11 ARG C C 177.9 0.1 . 42 11 11 ARG CA C 56.3 0.1 . 43 11 11 ARG CB C 30.7 0.1 . 44 11 11 ARG N N 118.7 0.1 . 45 12 12 CYS H H 7.99 0.01 . 46 12 12 CYS C C 174.3 0.1 . 47 12 12 CYS CA C 52.8 0.1 . 48 12 12 CYS CB C 38.1 0.1 . 49 12 12 CYS N N 122.4 0.1 . 50 13 13 THR H H 7.25 0.01 . 51 13 13 THR C C 174.3 0.1 . 52 13 13 THR CA C 59.8 0.1 . 53 13 13 THR CB C 71.0 0.1 . 54 13 13 THR N N 110.2 0.1 . 55 14 14 ALA H H 8.88 0.01 . 56 14 14 ALA C C 180.6 0.1 . 57 14 14 ALA CA C 55.5 0.1 . 58 14 14 ALA CB C 17.4 0.1 . 59 14 14 ALA N N 123.8 0.1 . 60 15 15 PHE H H 8.55 0.01 . 61 15 15 PHE C C 178.6 0.1 . 62 15 15 PHE CA C 61.8 0.1 . 63 15 15 PHE CB C 39.3 0.1 . 64 15 15 PHE N N 116.8 0.1 . 65 16 16 GLN H H 7.84 0.01 . 66 16 16 GLN C C 178.8 0.1 . 67 16 16 GLN CA C 58.3 0.1 . 68 16 16 GLN CB C 27.7 0.1 . 69 16 16 GLN N N 119.2 0.1 . 70 17 17 CYS H H 8.53 0.01 . 71 17 17 CYS C C 175.9 0.1 . 72 17 17 CYS CA C 56.6 0.1 . 73 17 17 CYS CB C 36.6 0.1 . 74 17 17 CYS N N 114.5 0.1 . 75 18 18 LYS H H 7.56 0.01 . 76 18 18 LYS C C 177.9 0.1 . 77 18 18 LYS CA C 57.5 0.1 . 78 18 18 LYS CB C 32.4 0.1 . 79 18 18 LYS N N 115.4 0.1 . 80 19 19 HIS H H 7.80 0.01 . 81 19 19 HIS C C 174.6 0.1 . 82 19 19 HIS CA C 57.4 0.1 . 83 19 19 HIS CB C 29.8 0.1 . 84 19 19 HIS N N 112.9 0.1 . 85 20 20 SER H H 8.38 0.01 . 86 20 20 SER C C 174.8 0.1 . 87 20 20 SER CA C 55.9 0.1 . 88 20 20 SER CB C 63.1 0.1 . 89 20 20 SER N N 114.7 0.1 . 90 21 21 MET H H 9.15 0.01 . 91 21 21 MET C C 177.8 0.1 . 92 21 21 MET CA C 58.5 0.1 . 93 21 21 MET CB C 31.6 0.1 . 94 21 21 MET N N 130.4 0.1 . 95 22 22 LYS H H 8.33 0.01 . 96 22 22 LYS C C 179.5 0.1 . 97 22 22 LYS CA C 58.7 0.1 . 98 22 22 LYS CB C 31.4 0.1 . 99 22 22 LYS N N 118.8 0.1 . 100 23 23 TYR H H 8.04 0.01 . 101 23 23 TYR C C 176.7 0.1 . 102 23 23 TYR CA C 62.6 0.1 . 103 23 23 TYR CB C 37.5 0.1 . 104 23 23 TYR N N 120.2 0.1 . 105 24 24 ARG H H 8.10 0.01 . 106 24 24 ARG C C 177.0 0.1 . 107 24 24 ARG CA C 60.1 0.1 . 108 24 24 ARG CB C 30.5 0.1 . 109 24 24 ARG N N 117.2 0.1 . 110 25 25 LEU H H 8.28 0.01 . 111 25 25 LEU C C 178.3 0.1 . 112 25 25 LEU CA C 55.2 0.1 . 113 25 25 LEU CB C 42.1 0.1 . 114 25 25 LEU N N 111.0 0.1 . 115 26 26 SER H H 7.53 0.01 . 116 26 26 SER C C 175.4 0.1 . 117 26 26 SER CA C 59.9 0.1 . 118 26 26 SER CB C 64.2 0.1 . 119 26 26 SER N N 112.3 0.1 . 120 27 27 PHE H H 7.52 0.01 . 121 27 27 PHE C C 177.2 0.1 . 122 27 27 PHE CA C 56.8 0.1 . 123 27 27 PHE CB C 39.9 0.1 . 124 27 27 PHE N N 118.9 0.1 . 125 28 28 CYS H H 8.72 0.01 . 126 28 28 CYS C C 176.3 0.1 . 127 28 28 CYS CA C 53.9 0.1 . 128 28 28 CYS CB C 43.3 0.1 . 129 28 28 CYS N N 116.8 0.1 . 130 29 29 ARG H H 8.45 0.01 . 131 29 29 ARG C C 177.9 0.1 . 132 29 29 ARG CA C 59.8 0.1 . 133 29 29 ARG CB C 30.5 0.1 . 134 29 29 ARG N N 118.7 0.1 . 135 30 30 LYS H H 7.21 0.01 . 136 30 30 LYS C C 181.3 0.1 . 137 30 30 LYS CA C 59.5 0.1 . 138 30 30 LYS CB C 31.8 0.1 . 139 30 30 LYS N N 116.1 0.1 . 140 31 31 THR H H 10.87 0.01 . 141 31 31 THR C C 177.1 0.1 . 142 31 31 THR CA C 69.0 0.1 . 143 31 31 THR CB C 67.5 0.1 . 144 31 31 THR N N 124.2 0.1 . 145 32 32 CYS H H 9.16 0.01 . 146 32 32 CYS C C 175.8 0.1 . 147 32 32 CYS CA C 53.4 0.1 . 148 32 32 CYS CB C 35.3 0.1 . 149 32 32 CYS N N 113.9 0.1 . 150 33 33 GLY H H 7.88 0.01 . 151 33 33 GLY C C 175.1 0.1 . 152 33 33 GLY CA C 46.9 0.1 . 153 33 33 GLY N N 109.3 0.1 . 154 34 34 THR H H 8.74 0.01 . 155 34 34 THR C C 173.8 0.1 . 156 34 34 THR CA C 62.2 0.1 . 157 34 34 THR CB C 68.1 0.1 . 158 34 34 THR N N 115.4 0.1 . 159 35 35 CYS H H 7.76 0.01 . 160 35 35 CYS N N 122.9 0.1 . stop_ save_ save_assigned_chem_shift_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $TOPSPIN stop_ loop_ _Experiment_label '3D HNCO' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name ShK _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 3 CYS C C 171.8 0.1 . 2 3 3 CYS CA C 54.8 0.1 . 3 3 3 CYS CB C 37.3 0.1 . 4 4 4 ILE H H 7.75 0.01 . 5 4 4 ILE C C 175.1 0.1 . 6 4 4 ILE CA C 59.4 0.1 . 7 4 4 ILE CB C 41.9 0.1 . 8 4 4 ILE N N 120.2 0.1 . 9 5 5 ASP H H 8.60 0.01 . 10 5 5 ASP C C 177.0 0.1 . 11 5 5 ASP CA C 53.9 0.1 . 12 5 5 ASP CB C 41.2 0.1 . 13 5 5 ASP N N 123.2 0.1 . 14 6 6 THR H H 9.44 0.01 . 15 6 6 THR C C 173.9 0.1 . 16 6 6 THR CA C 61.6 0.1 . 17 6 6 THR CB C 68.1 0.1 . 18 6 6 THR N N 112.5 0.1 . 19 7 7 ILE CA C 58.3 0.1 . 20 7 7 ILE CB C 37.5 0.1 . 21 8 8 PRO C C 177.0 0.1 . 22 8 8 PRO CA C 63.1 0.1 . 23 8 8 PRO CB C 31.4 0.1 . 24 9 9 LYS H H 8.30 0.1 . 25 9 9 LYS C C 178.4 0.1 . 26 9 9 LYS CA C 59.2 0.1 . 27 9 9 LYS CB C 31.4 0.01 . 28 9 9 LYS N N 123.8 0.1 . 29 10 10 SER H H 8.39 0.1 . 30 10 10 SER C C 175.7 0.1 . 31 10 10 SER CA C 59.8 0.1 . 32 10 10 SER CB C 61.8 0.01 . 33 10 10 SER N N 113.7 0.1 . 34 11 11 ARG H H 8.09 0.1 . 35 11 11 ARG C C 177.5 0.1 . 36 11 11 ARG CA C 55.9 0.1 . 37 11 11 ARG CB C 30.3 0.01 . 38 11 11 ARG N N 118.6 0.1 . 39 12 12 CYS H H 7.95 0.1 . 40 12 12 CYS C C 174.0 0.1 . 41 12 12 CYS CA C 52.6 0.1 . 42 12 12 CYS CB C 37.9 0.01 . 43 12 12 CYS N N 122.4 0.1 . 44 13 13 THR H H 7.22 0.1 . 45 13 13 THR C C 173.9 0.1 . 46 13 13 THR CA C 59.6 0.1 . 47 13 13 THR CB C 70.5 0.01 . 48 13 13 THR N N 110.2 0.1 . 49 14 14 ALA H H 8.82 0.1 . 50 14 14 ALA C C 180.3 0.1 . 51 14 14 ALA CA C 55.0 0.1 . 52 14 14 ALA CB C 16.9 0.01 . 53 14 14 ALA N N 123.6 0.1 . 54 15 15 PHE H H 8.39 0.1 . 55 15 15 PHE C C 177.6 0.1 . 56 15 15 PHE CA C 61.3 0.1 . 57 15 15 PHE CB C 38.8 0.01 . 58 15 15 PHE N N 117.2 0.1 . 59 16 16 GLN H H 7.65 0.1 . 60 16 16 GLN C C 178.9 0.1 . 61 16 16 GLN CA C 57.8 0.1 . 62 16 16 GLN CB C 27.4 0.01 . 63 16 16 GLN N N 118.3 0.1 . 64 17 17 CYS C C 175.4 0.1 . 65 17 17 CYS CA C 56.1 0.1 . 66 17 17 CYS CB C 36.2 0.1 . 67 18 18 LYS H H 7.48 0.01 . 68 18 18 LYS C C 177.7 0.1 . 69 18 18 LYS CA C 57.4 0.1 . 70 18 18 LYS CB C 32.0 0.1 . 71 18 18 LYS N N 116.5 0.1 . 72 19 19 HIS H H 7.70 0.01 . 73 19 19 HIS C C 175.2 0.1 . 74 19 19 HIS CA C 57.6 0.1 . 75 19 19 HIS CB C 30.5 0.1 . 76 19 19 HIS N N 113.7 0.1 . 77 20 20 SER H H 8.28 0.01 . 78 20 20 SER CA C 55.6 0.1 . 79 20 20 SER CB C 62.6 0.1 . 80 20 20 SER N N 114.4 0.1 . 81 21 21 MET C C 177.5 0.1 . 82 21 21 MET CA C 58.3 0.1 . 83 21 21 MET CB C 31.2 0.1 . 84 22 22 LYS H H 8.28 0.01 . 85 22 22 LYS C C 179.1 0.1 . 86 22 22 LYS CA C 58.3 0.1 . 87 22 22 LYS CB C 30.9 0.1 . 88 22 22 LYS N N 118.6 0.1 . 89 23 23 TYR H H 8.00 0.01 . 90 23 23 TYR C C 176.4 0.1 . 91 23 23 TYR CA C 62.2 0.1 . 92 23 23 TYR CB C 37.1 0.1 . 93 23 23 TYR N N 120.2 0.1 . 94 24 24 ARG H H 8.11 0.01 . 95 24 24 ARG C C 176.6 0.1 . 96 24 24 ARG CA C 59.8 0.1 . 97 24 24 ARG CB C 30.1 0.1 . 98 24 24 ARG N N 117.3 0.1 . 99 25 25 LEU H H 8.19 0.01 . 100 25 25 LEU C C 177.9 0.1 . 101 25 25 LEU CA C 55.0 0.1 . 102 25 25 LEU CB C 41.7 0.1 . 103 25 25 LEU N N 110.9 0.1 . 104 26 26 SER H H 7.48 0.01 . 105 26 26 SER C C 175.1 0.1 . 106 26 26 SER CA C 59.6 0.1 . 107 26 26 SER CB C 63.7 0.1 . 108 26 26 SER N N 112.3 0.1 . 109 27 27 PHE H H 7.43 0.01 . 110 27 27 PHE C C 176.8 0.1 . 111 27 27 PHE CA C 56.5 0.1 . 112 27 27 PHE CB C 39.5 0.1 . 113 27 27 PHE N N 118.8 0.1 . 114 28 28 CYS H H 8.66 0.01 . 115 28 28 CYS C C 175.9 0.1 . 116 28 28 CYS CA C 53.7 0.1 . 117 28 28 CYS CB C 43.0 0.1 . 118 28 28 CYS N N 116.9 0.1 . 119 29 29 ARG H H 8.39 0.01 . 120 29 29 ARG C C 177.5 0.1 . 121 29 29 ARG CA C 59.4 0.1 . 122 29 29 ARG CB C 30.1 0.1 . 123 29 29 ARG N N 118.8 0.1 . 124 30 30 LYS C C 180.9 0.1 . 125 30 30 LYS CA C 58.1 0.1 . 126 30 30 LYS CB C 31.4 0.1 . 127 31 31 THR H H 10.83 0.01 . 128 31 31 THR C C 176.7 0.1 . 129 31 31 THR CA C 68.6 0.1 . 130 31 31 THR CB C 67.0 0.1 . 131 31 31 THR N N 124.2 0.1 . 132 32 32 CYS H H 9.10 0.01 . 133 32 32 CYS C C 175.4 0.1 . 134 32 32 CYS CA C 53.0 0.1 . 135 32 32 CYS CB C 35.1 0.1 . 136 32 32 CYS N N 113.9 0.1 . 137 33 33 GLY H H 7.83 0.01 . 138 33 33 GLY C C 174.7 0.1 . 139 33 33 GLY CA C 46.2 0.1 . 140 33 33 GLY N N 109.2 0.1 . 141 34 34 THR H H 8.71 0.01 . 142 34 34 THR C C 173.4 0.1 . 143 34 34 THR CA C 62.0 0.1 . 144 34 34 THR CB C 67.9 0.1 . 145 34 34 THR N N 115.4 0.1 . 146 35 35 CYS H H 7.73 0.01 . 147 35 35 CYS CA C 55.2 0.1 . 148 35 35 CYS CB C 40.6 0.1 . 149 35 35 CYS N N 122.8 0.1 . stop_ save_