data_26743 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; EeCentrocin 1 Heavy Chain ; _BMRB_accession_number 26743 _BMRB_flat_file_name bmr26743.str _Entry_type original _Submission_date 2016-02-05 _Accession_date 2016-02-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignment of the synthetically produced heavy chain of EeCentrocin 1' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Solstad Runar G. . 2 Li Chun . . 3 Isaksson Johan . . 4 Johansen Jostein . . 5 Svenson Johan . . 6 Stensvag Klara . . 7 Haug Tor . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 "13C chemical shifts" 114 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-09-09 original BMRB . stop_ _Original_release_date 2016-09-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel Antimicrobial Peptides EeCentrocins 1, 2 and EeStrongylocin 2 from the Edible Sea Urchin Echinus esculentus Have 6-Br-Trp Post-Translational Modifications ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27007817 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Solstad Runar G. . 2 Li Chun . . 3 Isaksson Johan . . 4 Johansen Jostein . . 5 Svenson Johan . . 6 Stensvag Klara . . 7 Haug Tor . . stop_ _Journal_abbreviation 'Plos One' _Journal_volume 11 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e0151820 _Page_last e0151820 _Year 2016 _Details . loop_ _Keyword 'Marine natural peptides' NMR Synthetic stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'EeCentrocin 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'EeCentrocin 1' $EeCentrocin_1 '6-Br_Tryptophan 1' $6-Br_Tryptophan 'EeCentrocin 2' $EeCentrocin_1 '6-Br_Tryptophan 2' $6-Br_Tryptophan 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_EeCentrocin_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common EeCentrocin_1 _Molecular_mass 4835.241 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 30 _Mol_residue_sequence ; GWWRRTVDKVRNAGRKVAGF ASKACGALGH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 TRP 3 3 TRP 4 4 ARG 5 5 ARG 6 6 THR 7 7 VAL 8 8 ASP 9 9 LYS 10 10 VAL 11 11 ARG 12 12 ASN 13 13 ALA 14 14 GLY 15 15 ARG 16 16 LYS 17 17 VAL 18 18 ALA 19 19 GLY 20 20 PHE 21 21 ALA 22 22 SER 23 23 LYS 24 24 ALA 25 25 CYS 26 26 GLY 27 27 ALA 28 28 LEU 29 29 GLY 30 30 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_BTR _Saveframe_category ligand _Mol_type 'L-PEPTIDE LINKING' _Name_common 6-BROMO-TRYPTOPHAN _BMRB_code BTR _PDB_code BTR _Molecular_mass 283.121 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? NE1 NE1 N . 0 . ? CE2 CE2 C . 0 . ? CD2 CD2 C . 0 . ? CE3 CE3 C . 0 . ? CZ3 CZ3 C . 0 . ? CH2 CH2 C . 0 . ? BR2 BR2 BR . 0 . ? CZ2 CZ2 C . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HE1 HE1 H . 0 . ? HE3 HE3 H . 0 . ? HZ3 HZ3 H . 0 . ? HZ2 HZ2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 NE1 ? ? SING CD1 HD1 ? ? SING NE1 CE2 ? ? SING NE1 HE1 ? ? DOUB CE2 CD2 ? ? SING CE2 CZ2 ? ? SING CD2 CE3 ? ? DOUB CE3 CZ3 ? ? SING CE3 HE3 ? ? SING CZ3 CH2 ? ? SING CZ3 HZ3 ? ? SING CH2 BR2 ? ? DOUB CH2 CZ2 ? ? SING CZ2 HZ2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $EeCentrocin_1 'sea urchins' 7648 Eukaryota Metazoa Echinus esculentus 'Synthetic sample, compared to the native peptide from Ee in smaller amounts in the article' 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 $EeCentrocin_1 'chemical 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 $EeCentrocin_1 6 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2A loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8.4.2 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 water C 13 protons ppm 88.765 internal indirect . . . 3.976608 water H 1 protons ppm 4.77 internal direct . . . 1 water N 15 protons ppm 120.150 internal indirect . . . 9.867660 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C HMBC' '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 'EeCentrocin 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 GLY H H 8.244 . 1 2 1 1 GLY HA2 H 3.815 . 2 3 1 1 GLY HA3 H 3.789 . 2 4 1 1 GLY CA C 41.558 . 1 5 1 1 GLY N N 107.961 . 1 6 2 2 TRP H H 8.595 . 1 7 2 2 TRP HA H 4.559 . 1 8 2 2 TRP HB2 H 3.112 . 2 9 2 2 TRP HB3 H 3.019 . 2 10 2 2 TRP C C 174.193 . 1 11 2 2 TRP CA C 56.048 . 1 12 2 2 TRP CB C 28.043 . 1 13 2 2 TRP CG C 109.464 . 1 14 2 2 TRP CD1 C 126.669 . 1 15 2 2 TRP N N 121.512 . 1 16 3 3 TRP H H 8.408 . 1 17 3 3 TRP HA H 4.600 . 1 18 3 3 TRP HB2 H 3.140 . 2 19 3 3 TRP HB3 H 3.118 . 2 20 3 3 TRP C C 174.134 . 1 21 3 3 TRP CA C 56.299 . 1 22 3 3 TRP CB C 28.183 . 1 23 3 3 TRP CG C 109.864 . 1 24 3 3 TRP CD1 C 126.669 . 1 25 3 3 TRP N N 120.464 . 1 26 4 4 ARG H H 8.081 . 1 27 4 4 ARG HA H 4.270 . 1 28 4 4 ARG HB2 H 1.778 . 2 29 4 4 ARG HB3 H 1.701 . 2 30 4 4 ARG HG2 H 1.569 . 2 31 4 4 ARG HG3 H 1.547 . 2 32 4 4 ARG HD2 H 3.125 . 1 33 4 4 ARG HD3 H 3.125 . 1 34 4 4 ARG HE H 7.136 . 1 35 4 4 ARG CA C 54.448 . 1 36 4 4 ARG CB C 29.096 . 1 37 4 4 ARG CG C 25.453 . 1 38 4 4 ARG CD C 41.705 . 1 39 4 4 ARG CZ C 157.878 . 1 40 4 4 ARG N N 120.498 . 1 41 5 5 ARG H H 8.088 . 1 42 5 5 ARG HA H 4.271 . 1 43 5 5 ARG HB2 H 1.783 . 2 44 5 5 ARG HB3 H 1.704 . 2 45 5 5 ARG HG2 H 1.580 . 2 46 5 5 ARG HG3 H 1.542 . 2 47 5 5 ARG HD2 H 3.134 . 1 48 5 5 ARG HD3 H 3.134 . 1 49 5 5 ARG CA C 54.245 . 1 50 5 5 ARG CB C 29.440 . 1 51 5 5 ARG CG C 25.039 . 1 52 5 5 ARG CZ C 158.078 . 1 53 5 5 ARG N N 119.583 . 1 54 6 6 THR H H 8.108 . 1 55 6 6 THR HA H 4.269 . 1 56 6 6 THR HB H 4.118 . 1 57 6 6 THR HG2 H 1.132 . 1 58 6 6 THR CA C 60.287 . 1 59 6 6 THR CB C 68.228 . 1 60 6 6 THR CG2 C 20.061 . 1 61 6 6 THR N N 116.218 . 1 62 7 7 VAL H H 8.170 . 1 63 7 7 VAL HA H 4.075 . 1 64 7 7 VAL HB H 2.017 . 1 65 7 7 VAL HG1 H 0.876 . 2 66 7 7 VAL HG2 H 0.862 . 2 67 7 7 VAL CA C 60.602 . 1 68 7 7 VAL CB C 31.419 . 1 69 7 7 VAL CG1 C 19.194 . 2 70 7 7 VAL CG2 C 18.691 . 2 71 7 7 VAL N N 122.146 . 1 72 8 8 ASP H H 8.481 . 1 73 8 8 ASP HA H 4.645 . 1 74 8 8 ASP HB2 H 2.841 . 2 75 8 8 ASP HB3 H 2.724 . 2 76 8 8 ASP C C 173.437 . 1 77 8 8 ASP CA C 51.647 . 1 78 8 8 ASP CB C 37.010 . 1 79 8 8 ASP N N 123.290 . 1 80 9 9 LYS H H 8.318 . 1 81 9 9 LYS HA H 4.262 . 1 82 9 9 LYS HB2 H 1.783 . 2 83 9 9 LYS HB3 H 1.702 . 2 84 9 9 LYS HG2 H 1.337 . 1 85 9 9 LYS HG3 H 1.337 . 1 86 9 9 LYS HD2 H 1.631 . 1 87 9 9 LYS HD3 H 1.631 . 1 88 9 9 LYS HE2 H 2.936 . 1 89 9 9 LYS HE3 H 2.936 . 1 90 9 9 LYS C C 174.986 . 1 91 9 9 LYS CA C 54.627 . 1 92 9 9 LYS CB C 31.526 . 1 93 9 9 LYS CG C 23.186 . 1 94 9 9 LYS CD C 27.678 . 1 95 9 9 LYS N N 122.725 . 1 96 10 10 VAL H H 8.059 . 1 97 10 10 VAL HA H 4.028 . 1 98 10 10 VAL HB H 2.022 . 1 99 10 10 VAL HG1 H 0.891 . 2 100 10 10 VAL HG2 H 0.866 . 2 101 10 10 VAL C C 174.757 . 1 102 10 10 VAL CA C 60.931 . 1 103 10 10 VAL CB C 31.259 . 1 104 10 10 VAL CG1 C 19.286 . 2 105 10 10 VAL CG2 C 19.006 . 2 106 10 10 VAL N N 121.362 . 1 107 11 11 ARG H H 8.411 . 1 108 11 11 ARG HA H 4.271 . 1 109 11 11 ARG HB2 H 1.774 . 2 110 11 11 ARG HB3 H 1.700 . 2 111 11 11 ARG HG2 H 1.609 . 2 112 11 11 ARG HG3 H 1.537 . 2 113 11 11 ARG HD2 H 3.149 . 1 114 11 11 ARG HD3 H 3.149 . 1 115 11 11 ARG HE H 7.133 . 1 116 11 11 ARG C C 174.721 . 1 117 11 11 ARG CA C 54.521 . 1 118 11 11 ARG CB C 29.399 . 1 119 11 11 ARG CG C 25.372 . 1 120 11 11 ARG CD C 41.661 . 1 121 11 11 ARG CZ C 157.878 . 1 122 11 11 ARG N N 125.134 . 1 123 12 12 ASN H H 8.453 . 1 124 12 12 ASN HA H 4.633 . 1 125 12 12 ASN HB2 H 2.784 . 2 126 12 12 ASN HB3 H 2.711 . 2 127 12 12 ASN HD21 H 6.879 . 2 128 12 12 ASN HD22 H 7.581 . 2 129 12 12 ASN C C 173.437 . 1 130 12 12 ASN CA C 51.647 . 1 131 12 12 ASN CB C 37.205 . 1 132 12 12 ASN N N 120.275 . 1 133 12 12 ASN ND2 N 112.768 . 1 134 13 13 ALA H H 8.332 . 1 135 13 13 ALA HA H 4.268 . 1 136 13 13 ALA HB H 1.356 . 1 137 13 13 ALA C C 176.481 . 1 138 13 13 ALA CA C 50.908 . 1 139 13 13 ALA CB C 17.705 . 1 140 13 13 ALA N N 124.727 . 1 141 14 14 GLY H H 8.299 . 1 142 14 14 GLY HA2 H 3.867 . 2 143 14 14 GLY HA3 H 3.840 . 2 144 14 14 GLY C C 172.447 . 1 145 14 14 GLY CA C 43.692 . 1 146 14 14 GLY N N 109.038 . 1 147 15 15 ARG H H 8.073 . 1 148 15 15 ARG HA H 4.276 . 1 149 15 15 ARG HB2 H 1.775 . 2 150 15 15 ARG HB3 H 1.703 . 2 151 15 15 ARG HG2 H 1.566 . 2 152 15 15 ARG HG3 H 1.538 . 2 153 15 15 ARG HD2 H 3.111 . 1 154 15 15 ARG HD3 H 3.111 . 1 155 15 15 ARG HE H 7.132 . 1 156 15 15 ARG C C 174.941 . 1 157 15 15 ARG CA C 54.150 . 1 158 15 15 ARG CB C 29.162 . 1 159 15 15 ARG CG C 25.565 . 1 160 15 15 ARG CD C 41.645 . 1 161 15 15 ARG N N 120.503 . 1 162 16 16 LYS H H 8.396 . 1 163 16 16 LYS HA H 4.286 . 1 164 16 16 LYS HB2 H 1.772 . 2 165 16 16 LYS HB3 H 1.698 . 2 166 16 16 LYS HG2 H 1.396 . 1 167 16 16 LYS HG3 H 1.396 . 1 168 16 16 LYS HD2 H 1.626 . 1 169 16 16 LYS HD3 H 1.626 . 1 170 16 16 LYS HE2 H 2.932 . 1 171 16 16 LYS HE3 H 2.932 . 1 172 16 16 LYS C C 174.977 . 1 173 16 16 LYS CA C 54.848 . 1 174 16 16 LYS CB C 31.454 . 1 175 16 16 LYS CG C 23.037 . 1 176 16 16 LYS CD C 27.517 . 1 177 16 16 LYS CE C 41.480 . 1 178 16 16 LYS N N 123.483 . 1 179 17 17 VAL H H 8.157 . 1 180 17 17 VAL HA H 4.075 . 1 181 17 17 VAL HB H 2.013 . 1 182 17 17 VAL HG1 H 0.881 . 2 183 17 17 VAL HG2 H 0.860 . 2 184 17 17 VAL CA C 60.554 . 1 185 17 17 VAL CB C 31.334 . 1 186 17 17 VAL CG1 C 19.237 . 2 187 17 17 VAL CG2 C 19.069 . 2 188 17 17 VAL N N 121.881 . 1 189 18 18 ALA H H 8.388 . 1 190 18 18 ALA HA H 4.271 . 1 191 18 18 ALA HB H 1.328 . 1 192 18 18 ALA C C 176.481 . 1 193 18 18 ALA CA C 50.646 . 1 194 18 18 ALA CB C 17.582 . 1 195 18 18 ALA N N 128.071 . 1 196 19 19 GLY H H 8.265 . 1 197 19 19 GLY HA2 H 3.837 . 2 198 19 19 GLY HA3 H 3.825 . 2 199 19 19 GLY C C 172.484 . 1 200 19 19 GLY CA C 43.608 . 1 201 19 19 GLY N N 108.031 . 1 202 20 20 PHE H H 8.051 . 1 203 20 20 PHE HA H 4.551 . 1 204 20 20 PHE HB2 H 3.101 . 2 205 20 20 PHE HB3 H 2.981 . 2 206 20 20 PHE HD1 H 7.212 . 1 207 20 20 PHE HD2 H 7.212 . 1 208 20 20 PHE HE1 H 7.317 . 1 209 20 20 PHE HE2 H 7.317 . 1 210 20 20 PHE HZ H 7.273 . 1 211 20 20 PHE C C 174.126 . 1 212 20 20 PHE CA C 56.059 . 1 213 20 20 PHE CB C 38.135 . 1 214 20 20 PHE CZ C 128.166 . 1 215 20 20 PHE N N 119.837 . 1 216 21 21 ALA H H 8.249 . 1 217 21 21 ALA HA H 4.275 . 1 218 21 21 ALA HB H 1.307 . 1 219 21 21 ALA C C 176.481 . 1 220 21 21 ALA CA C 50.646 . 1 221 21 21 ALA CB C 17.637 . 1 222 21 21 ALA N N 125.648 . 1 223 22 22 SER H H 8.146 . 1 224 22 22 SER HA H 4.360 . 1 225 22 22 SER HB2 H 3.858 . 2 226 22 22 SER HB3 H 3.824 . 2 227 22 22 SER C C 173.217 . 1 228 22 22 SER CA C 56.682 . 1 229 22 22 SER CB C 62.288 . 1 230 22 22 SER N N 115.194 . 1 231 23 23 LYS H H 8.304 . 1 232 23 23 LYS HA H 4.274 . 1 233 23 23 LYS HB2 H 1.787 . 2 234 23 23 LYS HB3 H 1.705 . 2 235 23 23 LYS HG2 H 1.394 . 2 236 23 23 LYS HG3 H 1.355 . 2 237 23 23 LYS HD2 H 1.629 . 1 238 23 23 LYS HD3 H 1.629 . 1 239 23 23 LYS HE2 H 2.943 . 1 240 23 23 LYS HE3 H 2.943 . 1 241 23 23 LYS C C 174.904 . 1 242 23 23 LYS CA C 54.739 . 1 243 23 23 LYS CB C 31.621 . 1 244 23 23 LYS CG C 23.155 . 1 245 23 23 LYS CD C 27.519 . 1 246 23 23 LYS CE C 40.577 . 1 247 23 23 LYS N N 123.119 . 1 248 24 24 ALA H H 8.279 . 1 249 24 24 ALA HA H 4.277 . 1 250 24 24 ALA HB H 1.351 . 1 251 24 24 ALA C C 176.433 . 1 252 24 24 ALA CA C 50.846 . 1 253 24 24 ALA CB C 17.437 . 1 254 24 24 ALA N N 125.026 . 1 255 25 25 CYS H H 8.303 . 1 256 25 25 CYS HA H 4.458 . 1 257 25 25 CYS HB2 H 2.911 . 1 258 25 25 CYS HB3 H 2.911 . 1 259 25 25 CYS C C 173.621 . 1 260 25 25 CYS CA C 56.969 . 1 261 25 25 CYS CB C 26.517 . 1 262 25 25 CYS N N 118.341 . 1 263 26 26 GLY H H 8.393 . 1 264 26 26 GLY HA2 H 3.916 . 2 265 26 26 GLY HA3 H 3.863 . 2 266 26 26 GLY C C 172.411 . 1 267 26 26 GLY CA C 43.616 . 1 268 26 26 GLY N N 111.267 . 1 269 27 27 ALA H H 8.160 . 1 270 27 27 ALA HA H 4.278 . 1 271 27 27 ALA HB H 1.337 . 1 272 27 27 ALA C C 176.311 . 1 273 27 27 ALA CA C 50.987 . 1 274 27 27 ALA CB C 17.727 . 1 275 27 27 ALA N N 123.749 . 1 276 28 28 LEU H H 8.209 . 1 277 28 28 LEU HA H 4.284 . 1 278 28 28 LEU HB2 H 1.630 . 2 279 28 28 LEU HB3 H 1.547 . 2 280 28 28 LEU HG H 1.572 . 1 281 28 28 LEU HD1 H 0.896 . 2 282 28 28 LEU HD2 H 0.839 . 2 283 28 28 LEU CA C 54.648 . 1 284 28 28 LEU CB C 40.581 . 1 285 28 28 LEU CG C 17.608 . 1 286 28 28 LEU CD1 C 23.456 . 2 287 28 28 LEU CD2 C 21.799 . 2 288 28 28 LEU N N 120.826 . 1 289 29 29 GLY H H 8.336 . 1 290 29 29 GLY HA2 H 3.890 . 2 291 29 29 GLY HA3 H 3.870 . 2 292 29 29 GLY C C 172.411 . 1 293 29 29 GLY CA C 43.662 . 1 294 29 29 GLY N N 107.774 . 1 295 30 30 HIS H H 8.079 . 1 296 30 30 HIS HA H 4.617 . 1 297 30 30 HIS HB2 H 3.274 . 2 298 30 30 HIS HB3 H 3.119 . 2 299 30 30 HIS HD2 H 7.213 . 1 300 30 30 HIS HE1 H 8.553 . 1 301 30 30 HIS C C 175.674 . 1 302 30 30 HIS CA C 54.047 . 1 303 30 30 HIS CB C 27.700 . 1 304 30 30 HIS CG C 130.070 . 1 305 30 30 HIS CD2 C 118.066 . 1 306 30 30 HIS CE1 C 134.298 . 1 307 30 30 HIS N N 123.526 . 1 stop_ save_