data_19570 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR structure of the cactus-derived antimicrobial peptide Ep-AMP1 ; _BMRB_accession_number 19570 _BMRB_flat_file_name bmr19570.str _Entry_type original _Submission_date 2013-10-22 _Accession_date 2013-10-22 _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 Rosengren 'K. Johan' . . 2 Goransson Ulf . . 3 Gunasekera Sunithi . . 4 Aboye Teshome L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-11-10 original author . stop_ _Original_release_date 2014-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'A cactus derived toxin-like cystine knot peptide with selective antimicrobial activity' _Citation_status submitted _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aboye Teshome L. . 2 Stromstedt Adam A. . 3 Bruhn Jan G. . 4 El-Seedi Hesham . . 5 Gunasekera Sunithi . . 6 Rosengren 'K. Johan' . . 7 Goransson Ulf . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'cactus-derived antimicrobial peptide Ep-AMP1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'cactus-derived antimicrobial peptide Ep-AMP1' $Ep-AMP1 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_Ep-AMP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ep-AMP1 _Molecular_mass 3611.234 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; CVLIGQRCDNDRGPRCCSGQ GNCVPLPFLGGVCAV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 CYS 2 2 VAL 3 3 LEU 4 4 ILE 5 5 GLY 6 6 GLN 7 7 ARG 8 8 CYS 9 9 ASP 10 10 ASN 11 11 ASP 12 12 ARG 13 13 GLY 14 14 PRO 15 15 ARG 16 16 CYS 17 17 CYS 18 18 SER 19 19 GLY 20 20 GLN 21 21 GLY 22 22 ASN 23 23 CYS 24 24 VAL 25 25 PRO 26 26 LEU 27 27 PRO 28 28 PHE 29 29 LEU 30 30 GLY 31 31 GLY 32 32 VAL 33 33 CYS 34 34 ALA 35 35 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-21 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 2MFS "Solution Nmr Structure Of The Cactus-derived Antimicrobial Peptide Ep- Amp1" 100.00 35 100.00 100.00 1.13e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ep-AMP1 eudicots 1001097 Eukaryota Viridiplantae Echinopsis pachanoi 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 $Ep-AMP1 'chemical synthesis' . . . . . 'This peptide was assembled using standard Fmoc based 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 $Ep-AMP1 6 mg/mL '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 $Ep-AMP1 4 mg/mL 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 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_ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' 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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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 3.0 . 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 'Referenced to solvent' 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 indirect . . . 0.251449530 water H 1 protons ppm 4.76 internal direct . . . 1.000000000 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' 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 'cactus-derived antimicrobial peptide Ep-AMP1' _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 CYS HA H 4.792 0.010 . 2 1 1 CYS HB2 H 3.404 0.005 . 3 1 1 CYS HB3 H 3.149 0.008 . 4 1 1 CYS CB C 40.802 0.000 . 5 2 2 VAL H H 8.976 0.003 . 6 2 2 VAL HA H 4.810 0.015 . 7 2 2 VAL HB H 2.482 0.000 . 8 2 2 VAL HG1 H 0.845 0.011 . 9 2 2 VAL HG2 H 0.702 0.007 . 10 2 2 VAL CA C 60.038 0.000 . 11 2 2 VAL CB C 34.424 0.000 . 12 3 3 LEU H H 7.973 0.002 . 13 3 3 LEU HA H 4.432 0.002 . 14 3 3 LEU HB2 H 1.563 0.01 . 15 3 3 LEU HB3 H 1.614 0.01 . 16 3 3 LEU HG H 1.484 0.008 . 17 3 3 LEU HD1 H 0.842 0.01 . 18 3 3 LEU HD2 H 0.619 0.003 . 19 3 3 LEU CA C 53.139 0.000 . 20 3 3 LEU CB C 42.658 0.000 . 21 4 4 ILE H H 8.340 0.003 . 22 4 4 ILE HA H 3.493 0.000 . 23 4 4 ILE HB H 1.580 0.006 . 24 4 4 ILE HG12 H 1.444 0.007 . 25 4 4 ILE HG13 H 1.444 0.007 . 26 4 4 ILE HG2 H 0.852 0.011 . 27 4 4 ILE HD1 H 0.749 0.007 . 28 4 4 ILE CA C 63.129 0.000 . 29 4 4 ILE CB C 38.436 0.000 . 30 5 5 GLY H H 9.146 0.003 . 31 5 5 GLY HA2 H 4.289 0.000 . 32 5 5 GLY HA3 H 3.493 0.001 . 33 5 5 GLY CA C 44.749 0.000 . 34 6 6 GLN H H 8.233 0.002 . 35 6 6 GLN HA H 4.492 0.004 . 36 6 6 GLN HB2 H 1.934 0.002 . 37 6 6 GLN HB3 H 2.459 0.000 . 38 6 6 GLN HG2 H 2.218 0.000 . 39 6 6 GLN HG3 H 2.218 0.000 . 40 6 6 GLN HE21 H 6.737 0.004 . 41 6 6 GLN HE22 H 7.663 0.001 . 42 6 6 GLN CA C 54.800 0.000 . 43 6 6 GLN CB C 29.633 0.000 . 44 7 7 ARG H H 8.123 0.000 . 45 7 7 ARG HA H 4.783 0.003 . 46 7 7 ARG HB2 H 1.851 0.000 . 47 7 7 ARG HB3 H 1.851 0.000 . 48 7 7 ARG HG2 H 1.644 0.003 . 49 7 7 ARG HG3 H 1.742 0.007 . 50 7 7 ARG HD2 H 3.252 0.000 . 51 7 7 ARG HD3 H 3.252 0.000 . 52 7 7 ARG HE H 7.324 0.000 . 53 7 7 ARG CA C 54.161 0.000 . 54 7 7 ARG CD C 42.668 0.000 . 55 8 8 CYS H H 8.013 0.002 . 56 8 8 CYS HA H 4.887 0.000 . 57 8 8 CYS HB2 H 2.758 0.008 . 58 8 8 CYS HB3 H 3.004 0.000 . 59 8 8 CYS CA C 52.945 0.000 . 60 8 8 CYS CB C 48.577 0.000 . 61 9 9 ASP H H 8.432 0.002 . 62 9 9 ASP HA H 4.381 0.000 . 63 9 9 ASP HB2 H 2.672 0.000 . 64 9 9 ASP HB3 H 2.483 0.000 . 65 9 9 ASP CA C 54.266 0.000 . 66 9 9 ASP CB C 43.113 0.000 . 67 10 10 ASN H H 9.082 0.002 . 68 10 10 ASN HA H 4.513 0.000 . 69 10 10 ASN HB2 H 2.620 0.000 . 70 10 10 ASN HB3 H 2.761 0.000 . 71 10 10 ASN HD21 H 7.187 0.003 . 72 10 10 ASN HD22 H 7.516 0.001 . 73 10 10 ASN CA C 55.038 0.000 . 74 10 10 ASN CB C 38.176 0.000 . 75 11 11 ASP H H 8.418 0.003 . 76 11 11 ASP HA H 4.664 0.000 . 77 11 11 ASP HB2 H 2.842 0.000 . 78 11 11 ASP HB3 H 2.842 0.000 . 79 11 11 ASP CA C 55.521 0.000 . 80 11 11 ASP CB C 39.457 0.000 . 81 12 12 ARG H H 8.191 0.002 . 82 12 12 ARG HA H 4.321 0.000 . 83 12 12 ARG HB2 H 1.626 0.000 . 84 12 12 ARG HB3 H 1.910 0.000 . 85 12 12 ARG HG2 H 1.555 0.000 . 86 12 12 ARG HG3 H 1.555 0.000 . 87 12 12 ARG HD2 H 3.137 0.000 . 88 12 12 ARG HD3 H 3.137 0.000 . 89 12 12 ARG HE H 7.163 0.000 . 90 12 12 ARG CA C 55.928 0.000 . 91 12 12 ARG CD C 42.979 0.000 . 92 13 13 GLY H H 7.410 0.004 . 93 13 13 GLY HA2 H 4.288 0.009 . 94 13 13 GLY HA3 H 3.640 0.000 . 95 13 13 GLY CA C 44.220 0.000 . 96 14 14 PRO HA H 4.497 0.000 . 97 14 14 PRO HB2 H 1.987 0.006 . 98 14 14 PRO HB3 H 2.354 0.006 . 99 14 14 PRO HG2 H 1.900 0.005 . 100 14 14 PRO HG3 H 2.076 0.006 . 101 14 14 PRO HD2 H 3.392 0.000 . 102 14 14 PRO HD3 H 3.392 0.000 . 103 14 14 PRO CB C 34.666 0.000 . 104 14 14 PRO CG C 24.845 0.000 . 105 14 14 PRO CD C 49.817 0.000 . 106 15 15 ARG H H 8.632 0.003 . 107 15 15 ARG HA H 4.413 0.000 . 108 15 15 ARG HB2 H 1.993 0.000 . 109 15 15 ARG HB3 H 1.512 0.000 . 110 15 15 ARG HG2 H 1.675 0.000 . 111 15 15 ARG HG3 H 1.769 0.008 . 112 15 15 ARG HD2 H 3.189 0.000 . 113 15 15 ARG HD3 H 3.189 0.000 . 114 15 15 ARG HE H 7.117 0.001 . 115 15 15 ARG CA C 54.444 0.000 . 116 15 15 ARG CD C 42.979 0.000 . 117 16 16 CYS H H 8.968 0.004 . 118 16 16 CYS HA H 4.57 0.003 . 119 16 16 CYS HB2 H 2.463 0.006 . 120 16 16 CYS HB3 H 2.826 0.000 . 121 16 16 CYS CA C 55.690 0.000 . 122 16 16 CYS CB C 39.457 0.000 . 123 17 17 CYS H H 10.147 0.004 . 124 17 17 CYS HA H 4.564 0.000 . 125 17 17 CYS HB2 H 3.374 0.000 . 126 17 17 CYS HB3 H 2.235 0.000 . 127 17 17 CYS CA C 53.495 0.000 . 128 17 17 CYS CB C 39.486 0.067 . 129 18 18 SER H H 8.943 0.004 . 130 18 18 SER HA H 4.219 0.000 . 131 18 18 SER HB2 H 3.842 0.000 . 132 18 18 SER HB3 H 3.842 0.000 . 133 18 18 SER CA C 60.065 0.000 . 134 18 18 SER CB C 62.259 0.000 . 135 19 19 GLY H H 8.946 0.000 . 136 19 19 GLY HA2 H 4.245 0.000 . 137 19 19 GLY HA3 H 3.857 0.000 . 138 19 19 GLY CA C 45.411 0.057 . 139 20 20 GLN H H 7.902 0.004 . 140 20 20 GLN HA H 4.280 0.000 . 141 20 20 GLN HB2 H 2.623 0.003 . 142 20 20 GLN HB3 H 1.994 0.000 . 143 20 20 GLN HG2 H 1.987 0.004 . 144 20 20 GLN HG3 H 2.146 0.003 . 145 20 20 GLN HE21 H 6.710 0.003 . 146 20 20 GLN HE22 H 7.570 0.000 . 147 20 20 GLN CA C 52.605 0.000 . 148 21 21 GLY H H 7.685 0.005 . 149 21 21 GLY HA2 H 3.805 0.000 . 150 21 21 GLY HA3 H 3.519 0.000 . 151 21 21 GLY CA C 44.825 0.000 . 152 22 22 ASN H H 8.318 0.009 . 153 22 22 ASN HA H 4.937 0.004 . 154 22 22 ASN HB2 H 2.527 0.000 . 155 22 22 ASN HB3 H 2.599 0.002 . 156 22 22 ASN HD21 H 6.972 0.004 . 157 22 22 ASN HD22 H 7.604 0.000 . 158 22 22 ASN CA C 50.833 0.000 . 159 22 22 ASN CB C 41.252 0.000 . 160 23 23 CYS H H 8.956 0.000 . 161 23 23 CYS HA H 4.671 0.000 . 162 23 23 CYS HB2 H 2.973 0.006 . 163 23 23 CYS HB3 H 3.035 0.007 . 164 23 23 CYS CA C 51.888 0.000 . 165 23 23 CYS CB C 38.365 0.000 . 166 24 24 VAL H H 8.895 0.002 . 167 24 24 VAL HA H 4.497 0.002 . 168 24 24 VAL HB H 2.147 0.007 . 169 24 24 VAL HG1 H 0.961 0.004 . 170 24 24 VAL HG2 H 0.894 0.009 . 171 24 24 VAL CB C 34.899 0.000 . 172 25 25 PRO HA H 4.499 0.000 . 173 25 25 PRO HB2 H 2.102 0.008 . 174 25 25 PRO HB3 H 1.798 0.007 . 175 25 25 PRO HG2 H 1.917 0.000 . 176 25 25 PRO HG3 H 1.947 0.008 . 177 25 25 PRO HD2 H 3.675 0.000 . 178 25 25 PRO HD3 H 3.855 0.000 . 179 25 25 PRO CD C 50.743 0.019 . 180 26 26 LEU H H 8.145 0.003 . 181 26 26 LEU HA H 4.780 0.000 . 182 26 26 LEU HB2 H 1.576 0.006 . 183 26 26 LEU HB3 H 1.654 0.000 . 184 26 26 LEU HG H 1.451 0.006 . 185 26 26 LEU HD1 H 0.863 0.001 . 186 26 26 LEU HD2 H 0.769 0.005 . 187 26 26 LEU CA C 55.861 0.000 . 188 26 26 LEU CB C 42.984 0.000 . 189 27 27 PRO HA H 4.013 0.003 . 190 27 27 PRO HB2 H 1.593 0.006 . 191 27 27 PRO HB3 H 1.945 0.005 . 192 27 27 PRO HG2 H 1.881 0.000 . 193 27 27 PRO HG3 H 2.020 0.000 . 194 27 27 PRO HD2 H 3.564 0.003 . 195 27 27 PRO HD3 H 3.773 0.005 . 196 27 27 PRO CA C 64.112 0.000 . 197 27 27 PRO CB C 31.664 0.03 . 198 27 27 PRO CD C 50.592 0.019 . 199 28 28 PHE H H 8.364 0.001 . 200 28 28 PHE HA H 4.187 0.000 . 201 28 28 PHE HB2 H 3.238 0.000 . 202 28 28 PHE HB3 H 3.323 0.000 . 203 28 28 PHE HD1 H 7.203 0.005 . 204 28 28 PHE HD2 H 7.203 0.005 . 205 28 28 PHE HE1 H 7.335 0.001 . 206 28 28 PHE HE2 H 7.335 0.001 . 207 28 28 PHE CA C 60.859 0.000 . 208 28 28 PHE CB C 37.698 0.000 . 209 29 29 LEU H H 8.239 0.002 . 210 29 29 LEU HA H 4.360 0.000 . 211 29 29 LEU HB2 H 1.520 0.000 . 212 29 29 LEU HB3 H 1.520 0.000 . 213 29 29 LEU HG H 1.613 0.000 . 214 29 29 LEU HD1 H 0.870 0.005 . 215 29 29 LEU HD2 H 0.870 0.005 . 216 29 29 LEU CA C 55.572 0.000 . 217 29 29 LEU CB C 44.027 0.000 . 218 30 30 GLY H H 7.976 0.002 . 219 30 30 GLY HA2 H 4.337 0.000 . 220 30 30 GLY HA3 H 3.704 0.000 . 221 30 30 GLY CA C 44.654 0.056 . 222 31 31 GLY H H 8.061 0.002 . 223 31 31 GLY HA2 H 3.586 0.002 . 224 31 31 GLY HA3 H 4.442 0.000 . 225 31 31 GLY CA C 46.129 0.018 . 226 32 32 VAL H H 8.601 0.002 . 227 32 32 VAL HA H 4.835 0.000 . 228 32 32 VAL HB H 1.745 0.000 . 229 32 32 VAL HG1 H 0.798 0.009 . 230 32 32 VAL HG2 H 0.756 0.01 . 231 32 32 VAL CA C 60.065 0.000 . 232 32 32 VAL CB C 36.485 0.000 . 233 33 33 CYS H H 7.979 0.002 . 234 33 33 CYS HA H 4.942 0.000 . 235 33 33 CYS HB2 H 3.052 0.000 . 236 33 33 CYS HB3 H 3.579 0.008 . 237 33 33 CYS CA C 56.391 0.000 . 238 33 33 CYS CB C 39.298 0.052 . 239 34 34 ALA H H 9.715 0.001 . 240 34 34 ALA HA H 4.754 0.000 . 241 34 34 ALA HB H 1.403 0.001 . 242 34 34 ALA CA C 51.829 0.000 . 243 34 34 ALA CB C 22.603 0.000 . 244 35 35 VAL H H 8.415 0.006 . 245 35 35 VAL HA H 4.215 0.000 . 246 35 35 VAL HB H 2.150 0.000 . 247 35 35 VAL CA C 61.578 0.000 . 248 35 35 VAL CB C 34.899 0.000 . stop_ save_