data_19124 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR spatial structure of the antimicrobial peptide Tk-Amp-X2 ; _BMRB_accession_number 19124 _BMRB_flat_file_name bmr19124.str _Entry_type original _Submission_date 2013-03-28 _Accession_date 2013-03-28 _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 Usmanova Dinara R. . 2 Mineev Konstantin S. . 3 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 175 "13C chemical shifts" 76 "15N chemical shifts" 31 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-03-31 original author . stop_ _Original_release_date 2014-03-31 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR spatial structure of the antimicrobial peptide Tk-Amp-X2' _Citation_status 'in preparation' _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 Usmanova Dinara R. . 2 Mineev Konstantin S. . 3 Arseniev Alexander S. . stop_ _Journal_abbreviation 'To be Published' _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 'antimicrobial peptide Tk-Amp-X2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'antimicrobial peptide Tk-Amp-X2' $antimicrobial_peptide 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_antimicrobial_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common antimicrobial_peptide _Molecular_mass 3533.107 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; ADDRCERMCQRYHDRREKKQ CMKGCRYG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ASP 3 ASP 4 ARG 5 CYS 6 GLU 7 ARG 8 MET 9 CYS 10 GLN 11 ARG 12 TYR 13 HIS 14 ASP 15 ARG 16 ARG 17 GLU 18 LYS 19 LYS 20 GLN 21 CYS 22 MET 23 LYS 24 GLY 25 CYS 26 ARG 27 TYR 28 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-04-15 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 2M6A "Nmr Spatial Structure Of The Antimicrobial Peptide Tk-amp-x2" 100.00 28 100.00 100.00 6.45e-10 EMBL CCP19158 "M-1 [Triticum kiharae]" 100.00 316 100.00 100.00 5.63e-09 EMBL CCP19160 "L-2 [Triticum kiharae]" 100.00 362 100.00 100.00 8.07e-09 EMBL CCP19162 "M-1 [Triticum aestivum]" 100.00 312 100.00 100.00 6.11e-09 EMBL CCP19169 "M-1 [Triticum urartu]" 100.00 316 100.00 100.00 5.63e-09 EMBL CCP19171 "M-1 [Triticum monococcum subsp. aegilopoides]" 100.00 322 100.00 100.00 6.55e-09 GB EMS59180 "hypothetical protein TRIUR3_01251 [Triticum urartu]" 100.00 417 100.00 100.00 4.33e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $antimicrobial_peptide 'Triticum kiharae' 376535 Eukaryota Viridiplantae Triticum kiharae 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 $antimicrobial_peptide 'recombinant technology' . Escherichia coli . pET-32b 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 $antimicrobial_peptide . mM '[U-13C; U-15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $antimicrobial_peptide . mM '[U-13C; U-15N]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 3.0 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _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_ save_3D_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_2 save_ save_3D_HNHB_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 pH 5.6 . pH temperature 303 . 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-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-13C HSQC' '2D 1H-1H NOESY' 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 'antimicrobial peptide Tk-Amp-X2' _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 ALA HA H 4.170 0.000 . 2 1 1 ALA HB H 1.591 0.000 . 3 1 1 ALA CA C 51.265 0.000 . 4 1 1 ALA CB C 18.755 0.000 . 5 2 2 ASP HA H 4.756 0.000 . 6 2 2 ASP HB2 H 2.805 0.000 . 7 2 2 ASP HB3 H 2.704 0.000 . 8 2 2 ASP CB C 40.936 0.000 . 9 3 3 ASP H H 8.502 0.000 . 10 3 3 ASP HA H 4.726 0.000 . 11 3 3 ASP HB2 H 2.877 0.000 . 12 3 3 ASP HB3 H 2.746 0.000 . 13 3 3 ASP CA C 53.812 0.000 . 14 3 3 ASP CB C 40.848 0.000 . 15 3 3 ASP N N 123.145 0.000 . 16 4 4 ARG H H 8.524 0.000 . 17 4 4 ARG HA H 4.043 0.000 . 18 4 4 ARG HB2 H 1.877 0.000 . 19 4 4 ARG HB3 H 1.982 0.000 . 20 4 4 ARG HG2 H 1.635 0.000 . 21 4 4 ARG HG3 H 1.726 0.000 . 22 4 4 ARG HD2 H 3.228 0.000 . 23 4 4 ARG HD3 H 3.228 0.000 . 24 4 4 ARG HE H 7.488 0.000 . 25 4 4 ARG CA C 58.945 0.000 . 26 4 4 ARG CB C 29.658 0.000 . 27 4 4 ARG CG C 26.741 0.000 . 28 4 4 ARG CD C 42.750 0.000 . 29 4 4 ARG N N 121.446 0.000 . 30 4 4 ARG NE N 107.440 0.000 . 31 5 5 CYS H H 8.465 0.000 . 32 5 5 CYS HA H 4.675 0.000 . 33 5 5 CYS HB2 H 3.267 0.000 . 34 5 5 CYS HB3 H 3.140 0.000 . 35 5 5 CYS CA C 56.737 0.000 . 36 5 5 CYS CB C 36.976 0.000 . 37 5 5 CYS N N 118.368 0.000 . 38 6 6 GLU H H 8.501 0.000 . 39 6 6 GLU HA H 4.009 0.000 . 40 6 6 GLU HB2 H 2.120 0.000 . 41 6 6 GLU HB3 H 2.120 0.000 . 42 6 6 GLU HG2 H 2.368 0.000 . 43 6 6 GLU HG3 H 2.368 0.000 . 44 6 6 GLU CA C 59.515 0.000 . 45 6 6 GLU CB C 28.445 0.000 . 46 6 6 GLU CG C 35.653 0.000 . 47 6 6 GLU N N 121.562 0.000 . 48 7 7 ARG H H 8.073 0.000 . 49 7 7 ARG HA H 4.131 0.000 . 50 7 7 ARG HB2 H 1.926 0.000 . 51 7 7 ARG HB3 H 1.985 0.000 . 52 7 7 ARG HG2 H 1.821 0.000 . 53 7 7 ARG HG3 H 1.706 0.000 . 54 7 7 ARG HD2 H 3.286 0.000 . 55 7 7 ARG HD3 H 3.247 0.000 . 56 7 7 ARG HE H 7.432 0.000 . 57 7 7 ARG CA C 56.178 0.000 . 58 7 7 ARG CB C 29.463 0.000 . 59 7 7 ARG CG C 27.193 0.000 . 60 7 7 ARG CD C 42.727 0.000 . 61 7 7 ARG N N 117.167 0.000 . 62 7 7 ARG NE N 107.824 0.000 . 63 8 8 MET H H 8.120 0.000 . 64 8 8 MET HA H 4.325 0.000 . 65 8 8 MET HB2 H 2.429 0.000 . 66 8 8 MET HB3 H 2.429 0.000 . 67 8 8 MET HG2 H 2.809 0.000 . 68 8 8 MET HG3 H 2.685 0.000 . 69 8 8 MET CA C 57.991 0.000 . 70 8 8 MET CB C 32.167 0.000 . 71 8 8 MET CG C 31.499 0.000 . 72 8 8 MET N N 118.916 0.000 . 73 9 9 CYS H H 8.136 0.000 . 74 9 9 CYS HA H 5.170 0.000 . 75 9 9 CYS HB2 H 3.462 0.000 . 76 9 9 CYS HB3 H 3.041 0.000 . 77 9 9 CYS CA C 53.529 0.000 . 78 9 9 CYS CB C 37.987 0.000 . 79 9 9 CYS N N 114.907 0.000 . 80 10 10 GLN H H 7.736 0.000 . 81 10 10 GLN HA H 4.117 0.000 . 82 10 10 GLN HB2 H 2.286 0.000 . 83 10 10 GLN HB3 H 2.354 0.000 . 84 10 10 GLN HG2 H 2.575 0.000 . 85 10 10 GLN HG3 H 2.662 0.000 . 86 10 10 GLN HE21 H 7.604 0.000 . 87 10 10 GLN HE22 H 6.929 0.000 . 88 10 10 GLN CA C 57.534 0.000 . 89 10 10 GLN CB C 27.501 0.000 . 90 10 10 GLN CG C 32.844 0.000 . 91 10 10 GLN N N 120.125 0.000 . 92 10 10 GLN NE2 N 111.544 0.000 . 93 11 11 ARG H H 7.679 0.000 . 94 11 11 ARG HA H 4.125 0.000 . 95 11 11 ARG HB2 H 1.636 0.000 . 96 11 11 ARG HB3 H 1.727 0.000 . 97 11 11 ARG HG2 H 1.310 0.000 . 98 11 11 ARG HG3 H 0.658 0.000 . 99 11 11 ARG HD2 H 3.032 0.000 . 100 11 11 ARG HD3 H 3.032 0.000 . 101 11 11 ARG HE H 6.946 0.000 . 102 11 11 ARG CA C 58.646 0.000 . 103 11 11 ARG CB C 28.634 0.000 . 104 11 11 ARG CG C 25.043 0.000 . 105 11 11 ARG CD C 42.769 0.000 . 106 11 11 ARG N N 114.823 0.000 . 107 11 11 ARG NE N 107.640 0.000 . 108 12 12 TYR H H 7.405 0.000 . 109 12 12 TYR HA H 4.574 0.000 . 110 12 12 TYR HB2 H 3.024 0.000 . 111 12 12 TYR HB3 H 2.859 0.000 . 112 12 12 TYR HD1 H 7.358 0.000 . 113 12 12 TYR HD2 H 7.358 0.000 . 114 12 12 TYR HE1 H 6.983 0.000 . 115 12 12 TYR HE2 H 6.983 0.000 . 116 12 12 TYR CA C 57.663 0.000 . 117 12 12 TYR CB C 37.055 0.000 . 118 12 12 TYR N N 119.718 0.000 . 119 13 13 HIS HB2 H 3.435 0.000 . 120 13 13 HIS HB3 H 3.300 0.000 . 121 13 13 HIS CB C 28.878 0.000 . 122 14 14 ASP H H 8.501 0.000 . 123 14 14 ASP HA H 4.770 0.000 . 124 14 14 ASP HB2 H 2.897 0.000 . 125 14 14 ASP HB3 H 2.809 0.000 . 126 14 14 ASP CB C 42.593 0.000 . 127 14 14 ASP N N 121.456 0.000 . 128 15 15 ARG H H 8.975 0.000 . 129 15 15 ARG HA H 4.014 0.000 . 130 15 15 ARG HB2 H 2.022 0.000 . 131 15 15 ARG HB3 H 1.978 0.000 . 132 15 15 ARG HG2 H 1.856 0.000 . 133 15 15 ARG HG3 H 1.770 0.000 . 134 15 15 ARG HD2 H 3.330 0.000 . 135 15 15 ARG HD3 H 3.330 0.000 . 136 15 15 ARG CA C 59.230 0.000 . 137 15 15 ARG CB C 29.636 0.000 . 138 15 15 ARG CG C 26.757 0.000 . 139 15 15 ARG CD C 42.791 0.000 . 140 15 15 ARG N N 126.394 0.000 . 141 16 16 ARG H H 8.436 0.000 . 142 16 16 ARG HA H 4.102 0.000 . 143 16 16 ARG HB2 H 2.024 0.000 . 144 16 16 ARG HB3 H 2.024 0.000 . 145 16 16 ARG HG2 H 1.768 0.000 . 146 16 16 ARG HG3 H 1.633 0.000 . 147 16 16 ARG HD2 H 3.303 0.000 . 148 16 16 ARG HD3 H 3.303 0.000 . 149 16 16 ARG CA C 59.020 0.000 . 150 16 16 ARG CB C 28.892 0.000 . 151 16 16 ARG CG C 26.760 0.000 . 152 16 16 ARG CD C 42.769 0.000 . 153 16 16 ARG N N 120.362 0.000 . 154 17 17 GLU H H 8.245 0.000 . 155 17 17 GLU HA H 3.912 0.000 . 156 17 17 GLU HB2 H 1.868 0.000 . 157 17 17 GLU HB3 H 2.131 0.000 . 158 17 17 GLU HG2 H 2.410 0.000 . 159 17 17 GLU HG3 H 2.141 0.000 . 160 17 17 GLU CA C 58.624 0.000 . 161 17 17 GLU CB C 29.234 0.000 . 162 17 17 GLU CG C 36.325 0.000 . 163 17 17 GLU N N 120.565 0.000 . 164 18 18 LYS H H 8.768 0.000 . 165 18 18 LYS HA H 3.896 0.000 . 166 18 18 LYS HB2 H 2.138 0.000 . 167 18 18 LYS HB3 H 1.885 0.000 . 168 18 18 LYS HG2 H 1.637 0.000 . 169 18 18 LYS HG3 H 1.583 0.000 . 170 18 18 LYS HD2 H 1.856 0.000 . 171 18 18 LYS HD3 H 1.856 0.000 . 172 18 18 LYS HE2 H 3.027 0.000 . 173 18 18 LYS HE3 H 3.027 0.000 . 174 18 18 LYS CA C 60.212 0.000 . 175 18 18 LYS CB C 31.447 0.000 . 176 18 18 LYS CG C 24.353 0.000 . 177 18 18 LYS CD C 28.760 0.000 . 178 18 18 LYS CE C 41.428 0.000 . 179 18 18 LYS N N 121.316 0.000 . 180 19 19 LYS H H 8.070 0.000 . 181 19 19 LYS HA H 4.033 0.000 . 182 19 19 LYS HB2 H 2.009 0.000 . 183 19 19 LYS HB3 H 2.009 0.000 . 184 19 19 LYS HG2 H 1.647 0.000 . 185 19 19 LYS HG3 H 1.506 0.000 . 186 19 19 LYS HD2 H 1.760 0.000 . 187 19 19 LYS HD3 H 1.760 0.000 . 188 19 19 LYS HE2 H 3.055 0.000 . 189 19 19 LYS HE3 H 3.055 0.000 . 190 19 19 LYS CB C 31.579 0.000 . 191 19 19 LYS CG C 24.511 0.000 . 192 19 19 LYS CD C 28.760 0.000 . 193 19 19 LYS CE C 41.428 0.000 . 194 19 19 LYS N N 119.130 0.000 . 195 20 20 GLN H H 7.893 0.000 . 196 20 20 GLN HA H 4.078 0.000 . 197 20 20 GLN HB2 H 2.159 0.000 . 198 20 20 GLN HB3 H 2.093 0.000 . 199 20 20 GLN HG2 H 2.437 0.000 . 200 20 20 GLN HG3 H 2.437 0.000 . 201 20 20 GLN HE21 H 7.468 0.000 . 202 20 20 GLN HE22 H 6.912 0.000 . 203 20 20 GLN CA C 58.100 0.000 . 204 20 20 GLN CB C 27.577 0.000 . 205 20 20 GLN CG C 32.986 0.000 . 206 20 20 GLN N N 118.825 0.000 . 207 20 20 GLN NE2 N 111.527 0.000 . 208 21 21 CYS H H 7.992 0.000 . 209 21 21 CYS HA H 4.232 0.000 . 210 21 21 CYS HB2 H 3.465 0.000 . 211 21 21 CYS HB3 H 2.851 0.000 . 212 21 21 CYS CA C 59.017 0.000 . 213 21 21 CYS CB C 36.741 0.000 . 214 21 21 CYS N N 120.856 0.000 . 215 22 22 MET H H 8.673 0.000 . 216 22 22 MET HA H 4.290 0.000 . 217 22 22 MET HB2 H 2.285 0.000 . 218 22 22 MET HB3 H 2.135 0.000 . 219 22 22 MET HG2 H 2.647 0.000 . 220 22 22 MET HG3 H 2.803 0.000 . 221 22 22 MET CA C 56.986 0.000 . 222 22 22 MET CB C 30.725 0.000 . 223 22 22 MET CG C 32.012 0.000 . 224 22 22 MET N N 121.200 0.000 . 225 23 23 LYS H H 8.128 0.000 . 226 23 23 LYS HA H 4.190 0.000 . 227 23 23 LYS HB2 H 2.007 0.000 . 228 23 23 LYS HB3 H 2.007 0.000 . 229 23 23 LYS HG2 H 1.657 0.000 . 230 23 23 LYS HG3 H 1.566 0.000 . 231 23 23 LYS HD2 H 1.751 0.000 . 232 23 23 LYS HD3 H 1.751 0.000 . 233 23 23 LYS HE2 H 3.049 0.000 . 234 23 23 LYS HE3 H 3.049 0.000 . 235 23 23 LYS CA C 58.745 0.000 . 236 23 23 LYS CB C 31.720 0.000 . 237 23 23 LYS CG C 24.461 0.000 . 238 23 23 LYS CD C 28.745 0.000 . 239 23 23 LYS CE C 41.450 0.000 . 240 23 23 LYS N N 120.853 0.000 . 241 24 24 GLY H H 7.895 0.000 . 242 24 24 GLY HA2 H 3.914 0.000 . 243 24 24 GLY HA3 H 4.144 0.000 . 244 24 24 GLY CA C 45.441 0.000 . 245 24 24 GLY N N 104.975 0.000 . 246 25 25 CYS H H 7.862 0.000 . 247 25 25 CYS HA H 4.488 0.000 . 248 25 25 CYS HB2 H 3.264 0.000 . 249 25 25 CYS HB3 H 3.442 0.000 . 250 25 25 CYS CA C 56.480 0.000 . 251 25 25 CYS CB C 40.435 0.000 . 252 25 25 CYS N N 119.579 0.000 . 253 26 26 ARG H H 8.298 0.000 . 254 26 26 ARG HA H 4.290 0.000 . 255 26 26 ARG HB2 H 1.681 0.000 . 256 26 26 ARG HB3 H 1.740 0.000 . 257 26 26 ARG HG2 H 1.514 0.000 . 258 26 26 ARG HG3 H 1.566 0.000 . 259 26 26 ARG HD2 H 3.174 0.000 . 260 26 26 ARG HD3 H 3.174 0.000 . 261 26 26 ARG HE H 7.282 0.000 . 262 26 26 ARG CA C 56.637 0.000 . 263 26 26 ARG CB C 30.129 0.000 . 264 26 26 ARG CG C 26.610 0.000 . 265 26 26 ARG CD C 42.727 0.000 . 266 26 26 ARG N N 121.480 0.000 . 267 26 26 ARG NE N 108.044 0.000 . 268 27 27 TYR H H 8.016 0.000 . 269 27 27 TYR HA H 4.749 0.000 . 270 27 27 TYR HB2 H 3.301 0.000 . 271 27 27 TYR HB3 H 3.012 0.000 . 272 27 27 TYR HD1 H 7.275 0.000 . 273 27 27 TYR HD2 H 7.275 0.000 . 274 27 27 TYR HE1 H 6.933 0.000 . 275 27 27 TYR HE2 H 6.933 0.000 . 276 27 27 TYR CB C 38.326 0.000 . 277 27 27 TYR N N 119.050 0.000 . 278 28 28 GLY H H 7.869 0.000 . 279 28 28 GLY HA2 H 3.890 0.000 . 280 28 28 GLY HA3 H 3.890 0.000 . 281 28 28 GLY CA C 45.757 0.000 . 282 28 28 GLY N N 115.958 0.000 . stop_ save_