data_17430 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Spatial structure of antimicrobial peptide Arenicin-2 dimer in DPC micelles ; _BMRB_accession_number 17430 _BMRB_flat_file_name bmr17430.str _Entry_type original _Submission_date 2011-01-27 _Accession_date 2011-01-27 _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 Shenkarev Zakhar O. . 2 Trunov Kirill I. . 3 Paramonov Alexander S. . 4 Arseniev Alexander S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 291 "13C chemical shifts" 201 "15N chemical shifts" 56 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-03-09 update BMRB 'update entry citation' 2011-06-07 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Molecular mechanism of action of -hairpin antimicrobial peptide arenicin: oligomeric structure in dodecylphosphocholine micelles and pore formation in planar lipid bilayers.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21627330 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shenkarev Zakhar O. . 2 Balandin Sergey V. . 3 Trunov Kirill I. . 4 Paramonov Alexander S. . 5 Sukhanov Stanislav V. . 6 Barsukov Leonid I. . 7 Arseniev Alexander S. . 8 Ovchinnikova Tatiana V. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 50 _Journal_issue 28 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 6255 _Page_last 6265 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Arenicin-2 dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Arenicin-2-1 $Arenicin-2 Arenicin-2-2 $Arenicin-2 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_Arenicin-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Arenicin-2 _Molecular_mass 2780.392 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 21 _Mol_residue_sequence ; RWCVYAYVRIRGVLVRYRRC W ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 TRP 3 CYS 4 VAL 5 TYR 6 ALA 7 TYR 8 VAL 9 ARG 10 ILE 11 ARG 12 GLY 13 VAL 14 LEU 15 VAL 16 ARG 17 TYR 18 ARG 19 ARG 20 CYS 21 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-09-14 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 BMRB 15115 antimicrobial_peptide 100.00 21 100.00 100.00 5.24e-04 PDB 2JNI "Spatial Structure Of Antimicrobial Peptide Arenicin-2 In Aqueous Solution" 100.00 21 100.00 100.00 5.24e-04 PDB 2L8X "Spatial Structure Of Antimicrobial Peptide Arenicin-2 Dimer In Dpc Micelles" 100.00 21 100.00 100.00 5.24e-04 GB AAV65143 "preproarenicin-2 [Arenicola marina]" 100.00 202 100.00 100.00 4.73e-05 SP Q5SC59 "RecName: Full=Arenicin-2; Flags: Precursor [Arenicola marina]" 100.00 202 100.00 100.00 4.73e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Arenicin-2 lugworm 6344 Eukaryota Metazoa Arenicola marina stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Arenicin-2 'recombinant technology' . Escherichia coli Bl-21 De3 Pet stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arenicin-2 1.2 mM '[U-100% 13C; U-100% 15N]' 'Dodecil phosphocholine' 120 mM [U-2H] D2O 100 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arenicin-2 1.2 mM '[U-100% 15N]' 'Dodecil phosphocholine' 120 mM [U-2H] D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type micelle _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Arenicin-2 1.2 mM '[U-100% 13C; U-100% 15N]' 'Dodecil phosphocholine' 120 mM [U-2H] D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.8 loop_ _Vendor _Address _Electronic_address 'Rochus Keller' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_2 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_3 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_3 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_3 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_3 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_3D_1H-13C_NOESY_aliphatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH pressure 1 . atm temperature 316 . 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 _Reference_correction_type _Correction_value DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 . 2.6 water H 1 protons ppm 4.68 internal direct . . . 1.000000000 temperature -0.02 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Arenicin-2-1 _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 ARG HA H 4.461 0.020 1 2 1 1 ARG HB2 H 2.028 0.020 1 3 1 1 ARG HB3 H 2.028 0.020 1 4 1 1 ARG HG2 H 1.786 0.020 1 5 1 1 ARG HG3 H 1.786 0.020 1 6 1 1 ARG HD2 H 3.273 0.020 1 7 1 1 ARG HD3 H 3.273 0.020 1 8 1 1 ARG HE H 7.458 0.020 1 9 1 1 ARG C C 172.121 0.3 1 10 1 1 ARG CA C 55.630 0.3 1 11 1 1 ARG CB C 31.485 0.3 1 12 1 1 ARG CG C 26.494 0.3 1 13 1 1 ARG CD C 43.596 0.3 1 14 1 1 ARG NE N 84.655 0.3 1 15 2 2 TRP H H 9.388 0.020 1 16 2 2 TRP HA H 5.289 0.020 1 17 2 2 TRP HB2 H 2.984 0.020 2 18 2 2 TRP HB3 H 2.748 0.020 2 19 2 2 TRP HD1 H 7.297 0.020 1 20 2 2 TRP HE1 H 10.266 0.020 1 21 2 2 TRP HE3 H 7.501 0.020 1 22 2 2 TRP HZ2 H 7.542 0.020 1 23 2 2 TRP HZ3 H 7.085 0.020 1 24 2 2 TRP HH2 H 7.138 0.020 1 25 2 2 TRP C C 175.437 0.3 1 26 2 2 TRP CA C 56.922 0.3 1 27 2 2 TRP CB C 31.441 0.3 1 28 2 2 TRP CD1 C 126.281 0.3 1 29 2 2 TRP CE3 C 120.594 0.3 1 30 2 2 TRP CZ2 C 114.573 0.3 1 31 2 2 TRP CZ3 C 122.074 0.3 1 32 2 2 TRP CH2 C 124.076 0.3 1 33 2 2 TRP N N 127.405 0.3 1 34 2 2 TRP NE1 N 129.464 0.3 1 35 3 3 CYS H H 8.316 0.020 1 36 3 3 CYS HA H 5.778 0.020 1 37 3 3 CYS HB2 H 2.433 0.020 2 38 3 3 CYS HB3 H 2.379 0.020 2 39 3 3 CYS C C 172.685 0.3 1 40 3 3 CYS CA C 55.809 0.3 1 41 3 3 CYS CB C 49.000 0.3 1 42 3 3 CYS N N 119.199 0.3 1 43 4 4 VAL H H 9.143 0.020 1 44 4 4 VAL HA H 5.495 0.020 1 45 4 4 VAL HB H 2.192 0.020 1 46 4 4 VAL HG1 H 1.190 0.020 1 47 4 4 VAL HG2 H 1.190 0.020 1 48 4 4 VAL C C 172.841 0.3 1 49 4 4 VAL CA C 59.431 0.3 1 50 4 4 VAL CB C 35.543 0.3 1 51 4 4 VAL CG1 C 21.191 0.3 1 52 4 4 VAL N N 118.724 0.3 1 53 5 5 TYR H H 8.683 0.020 1 54 5 5 TYR HA H 5.420 0.020 1 55 5 5 TYR HB2 H 3.262 0.020 2 56 5 5 TYR HB3 H 3.161 0.020 2 57 5 5 TYR HD1 H 7.178 0.020 1 58 5 5 TYR HD2 H 7.178 0.020 1 59 5 5 TYR HE1 H 6.738 0.020 1 60 5 5 TYR HE2 H 6.738 0.020 1 61 5 5 TYR C C 174.209 0.3 1 62 5 5 TYR CA C 56.773 0.3 1 63 5 5 TYR CB C 42.109 0.3 1 64 5 5 TYR CD1 C 132.707 0.3 1 65 5 5 TYR CE1 C 117.778 0.3 1 66 5 5 TYR N N 124.831 0.3 1 67 6 6 ALA H H 9.504 0.020 1 68 6 6 ALA HA H 6.156 0.020 1 69 6 6 ALA HB H 1.506 0.020 1 70 6 6 ALA C C 175.258 0.3 1 71 6 6 ALA CA C 50.147 0.3 1 72 6 6 ALA CB C 22.593 0.3 1 73 6 6 ALA N N 126.070 0.3 1 74 7 7 TYR H H 8.937 0.020 1 75 7 7 TYR HA H 5.275 0.020 1 76 7 7 TYR HB2 H 3.103 0.020 2 77 7 7 TYR HB3 H 2.867 0.020 2 78 7 7 TYR HD1 H 7.072 0.020 1 79 7 7 TYR HD2 H 7.072 0.020 1 80 7 7 TYR HE1 H 6.809 0.020 1 81 7 7 TYR HE2 H 6.809 0.020 1 82 7 7 TYR C C 174.002 0.3 1 83 7 7 TYR CA C 57.630 0.3 1 84 7 7 TYR CB C 42.039 0.3 1 85 7 7 TYR CD1 C 132.514 0.3 1 86 7 7 TYR CE1 C 117.971 0.3 1 87 7 7 TYR N N 123.241 0.3 1 88 8 8 VAL H H 9.001 0.020 1 89 8 8 VAL HA H 5.304 0.020 1 90 8 8 VAL HB H 2.103 0.020 1 91 8 8 VAL HG1 H 1.116 0.020 1 92 8 8 VAL HG2 H 1.116 0.020 1 93 8 8 VAL C C 173.969 0.3 1 94 8 8 VAL CA C 60.223 0.3 1 95 8 8 VAL CB C 35.587 0.3 1 96 8 8 VAL CG1 C 21.335 0.3 1 97 8 8 VAL N N 125.612 0.3 1 98 9 9 ARG H H 9.110 0.020 1 99 9 9 ARG HA H 5.640 0.020 1 100 9 9 ARG HB2 H 1.695 0.020 2 101 9 9 ARG HB3 H 2.079 0.020 2 102 9 9 ARG HG2 H 1.563 0.020 1 103 9 9 ARG HG3 H 1.563 0.020 1 104 9 9 ARG HD2 H 3.342 0.020 2 105 9 9 ARG HD3 H 3.140 0.020 2 106 9 9 ARG HE H 7.851 0.020 1 107 9 9 ARG C C 174.466 0.3 1 108 9 9 ARG CA C 54.917 0.3 1 109 9 9 ARG CB C 33.838 0.3 1 110 9 9 ARG CG C 28.310 0.3 1 111 9 9 ARG CD C 43.937 0.3 1 112 9 9 ARG N N 127.742 0.3 1 113 9 9 ARG NE N 84.502 0.3 1 114 10 10 ILE H H 8.545 0.020 1 115 10 10 ILE HB H 1.930 0.020 1 116 10 10 ILE HG12 H 1.667 0.020 2 117 10 10 ILE HG13 H 1.238 0.020 2 118 10 10 ILE HG2 H 1.055 0.020 1 119 10 10 ILE HD1 H 0.945 0.020 1 120 10 10 ILE C C 174.343 0.3 1 121 10 10 ILE CA C 59.961 0.3 1 122 10 10 ILE CB C 41.630 0.3 1 123 10 10 ILE CG1 C 27.622 0.3 1 124 10 10 ILE CG2 C 17.972 0.3 1 125 10 10 ILE CD1 C 14.222 0.3 1 126 10 10 ILE N N 124.114 0.3 1 127 11 11 ARG H H 9.293 0.020 1 128 11 11 ARG HA H 3.952 0.020 1 129 11 11 ARG HB2 H 2.249 0.020 2 130 11 11 ARG HB3 H 1.998 0.020 2 131 11 11 ARG HG2 H 1.810 0.020 1 132 11 11 ARG HG3 H 1.810 0.020 1 133 11 11 ARG HD2 H 3.315 0.020 1 134 11 11 ARG HD3 H 3.315 0.020 1 135 11 11 ARG HE H 7.714 0.020 1 136 11 11 ARG C C 175.827 0.3 1 137 11 11 ARG CA C 57.463 0.3 1 138 11 11 ARG CB C 28.492 0.3 1 139 11 11 ARG CG C 28.248 0.3 1 140 11 11 ARG CD C 43.537 0.3 1 141 11 11 ARG N N 123.309 0.3 1 142 11 11 ARG NE N 84.688 0.3 1 143 12 12 GLY H H 8.572 0.020 1 144 12 12 GLY HA2 H 4.134 0.020 2 145 12 12 GLY HA3 H 3.822 0.020 2 146 12 12 GLY C C 174.013 0.3 1 147 12 12 GLY CA C 45.763 0.3 1 148 12 12 GLY N N 106.195 0.3 1 149 13 13 VAL H H 8.357 0.020 1 150 13 13 VAL HA H 4.263 0.020 1 151 13 13 VAL HB H 2.347 0.020 1 152 13 13 VAL HG1 H 1.038 0.020 1 153 13 13 VAL HG2 H 0.965 0.020 1 154 13 13 VAL C C 173.517 0.3 1 155 13 13 VAL CA C 62.214 0.3 1 156 13 13 VAL CB C 33.183 0.3 1 157 13 13 VAL CG1 C 21.523 0.3 1 158 13 13 VAL CG2 C 21.463 0.3 1 159 13 13 VAL N N 122.841 0.3 1 160 14 14 LEU H H 8.370 0.020 1 161 14 14 LEU HA H 5.275 0.020 1 162 14 14 LEU HB2 H 1.948 0.020 2 163 14 14 LEU HB3 H 1.376 0.020 2 164 14 14 LEU HG H 1.425 0.020 1 165 14 14 LEU HD1 H 1.008 0.020 1 166 14 14 LEU HD2 H 0.807 0.020 1 167 14 14 LEU C C 175.688 0.3 1 168 14 14 LEU CA C 53.835 0.3 1 169 14 14 LEU CB C 44.485 0.3 1 170 14 14 LEU CG C 27.875 0.3 1 171 14 14 LEU CD1 C 26.026 0.3 1 172 14 14 LEU CD2 C 23.699 0.3 1 173 14 14 LEU N N 128.569 0.3 1 174 15 15 VAL H H 9.521 0.020 1 175 15 15 VAL HA H 4.389 0.020 1 176 15 15 VAL HB H 2.055 0.020 1 177 15 15 VAL HG1 H 0.964 0.020 1 178 15 15 VAL HG2 H 0.964 0.020 1 179 15 15 VAL C C 173.377 0.3 1 180 15 15 VAL CA C 61.664 0.3 1 181 15 15 VAL CB C 34.579 0.3 1 182 15 15 VAL CG1 C 21.146 0.3 1 183 15 15 VAL N N 127.701 0.3 1 184 16 16 ARG H H 8.398 0.020 1 185 16 16 ARG HA H 5.346 0.020 1 186 16 16 ARG HB2 H 1.893 0.020 1 187 16 16 ARG HB3 H 1.893 0.020 1 188 16 16 ARG HG2 H 1.716 0.020 1 189 16 16 ARG HG3 H 1.716 0.020 1 190 16 16 ARG HD2 H 3.396 0.020 1 191 16 16 ARG HD3 H 3.396 0.020 1 192 16 16 ARG HE H 7.590 0.020 1 193 16 16 ARG C C 174.929 0.3 1 194 16 16 ARG CA C 54.181 0.3 1 195 16 16 ARG CB C 32.788 0.3 1 196 16 16 ARG CG C 26.732 0.3 1 197 16 16 ARG CD C 44.355 0.3 1 198 16 16 ARG N N 125.034 0.3 1 199 16 16 ARG NE N 84.502 0.3 1 200 17 17 TYR H H 9.024 0.020 1 201 17 17 TYR HA H 4.845 0.020 1 202 17 17 TYR HB2 H 2.884 0.020 2 203 17 17 TYR HB3 H 2.699 0.020 2 204 17 17 TYR HD1 H 6.990 0.020 1 205 17 17 TYR HD2 H 6.990 0.020 1 206 17 17 TYR HE1 H 6.778 0.020 1 207 17 17 TYR HE2 H 6.778 0.020 1 208 17 17 TYR C C 172.657 0.3 1 209 17 17 TYR CA C 58.115 0.3 1 210 17 17 TYR CB C 43.225 0.3 1 211 17 17 TYR CD1 C 132.152 0.3 1 212 17 17 TYR CE1 C 118.140 0.3 1 213 17 17 TYR N N 124.435 0.3 1 214 18 18 ARG H H 7.611 0.020 1 215 18 18 ARG HA H 5.301 0.020 1 216 18 18 ARG HB2 H 1.641 0.020 2 217 18 18 ARG HB3 H 1.586 0.020 2 218 18 18 ARG HG2 H 1.467 0.020 2 219 18 18 ARG HG3 H 1.424 0.020 2 220 18 18 ARG HD2 H 3.134 0.020 1 221 18 18 ARG HD3 H 3.134 0.020 1 222 18 18 ARG HE H 7.513 0.020 1 223 18 18 ARG C C 174.226 0.3 1 224 18 18 ARG CA C 53.998 0.3 1 225 18 18 ARG CB C 33.180 0.3 1 226 18 18 ARG CG C 26.421 0.3 1 227 18 18 ARG CD C 44.058 0.3 1 228 18 18 ARG N N 125.570 0.3 1 229 18 18 ARG NE N 85.045 0.3 1 230 19 19 ARG H H 8.391 0.020 1 231 19 19 ARG HA H 4.280 0.020 1 232 19 19 ARG HB2 H 1.646 0.020 2 233 19 19 ARG HB3 H 1.459 0.020 2 234 19 19 ARG HG2 H 1.372 0.020 2 235 19 19 ARG HG3 H 1.235 0.020 2 236 19 19 ARG HD2 H 3.149 0.020 2 237 19 19 ARG HD3 H 3.075 0.020 2 238 19 19 ARG HE H 7.204 0.020 1 239 19 19 ARG C C 173.969 0.3 1 240 19 19 ARG CA C 55.906 0.3 1 241 19 19 ARG CB C 34.572 0.3 1 242 19 19 ARG CG C 27.499 0.3 1 243 19 19 ARG CD C 43.113 0.3 1 244 19 19 ARG N N 123.948 0.3 1 245 19 19 ARG NE N 85.606 0.3 1 246 20 20 CYS H H 8.407 0.020 1 247 20 20 CYS HA H 5.911 0.020 1 248 20 20 CYS HB2 H 3.055 0.020 2 249 20 20 CYS HB3 H 2.915 0.020 2 250 20 20 CYS C C 173.221 0.3 1 251 20 20 CYS CA C 55.959 0.3 1 252 20 20 CYS CB C 48.313 0.3 1 253 20 20 CYS N N 121.154 0.3 1 254 21 21 TRP H H 9.540 0.020 1 255 21 21 TRP HA H 4.633 0.020 1 256 21 21 TRP HB2 H 3.450 0.020 2 257 21 21 TRP HB3 H 3.271 0.020 2 258 21 21 TRP HD1 H 7.343 0.020 1 259 21 21 TRP HE1 H 9.950 0.020 1 260 21 21 TRP HE3 H 7.613 0.020 1 261 21 21 TRP HZ2 H 7.184 0.020 1 262 21 21 TRP HZ3 H 6.974 0.020 1 263 21 21 TRP HH2 H 7.012 0.020 1 264 21 21 TRP CA C 60.715 0.3 1 265 21 21 TRP CB C 32.157 0.3 1 266 21 21 TRP CD1 C 126.703 0.3 1 267 21 21 TRP CE3 C 120.210 0.3 1 268 21 21 TRP CZ2 C 114.094 0.3 1 269 21 21 TRP CZ3 C 121.531 0.3 1 270 21 21 TRP CH2 C 123.409 0.3 1 271 21 21 TRP N N 129.492 0.3 1 272 21 21 TRP NE1 N 128.258 0.3 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D HNCO' '3D HNCACB' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Arenicin-2-2 _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 31 1 ARG HA H 4.308 0.020 1 2 31 1 ARG HB2 H 1.544 0.020 2 3 31 1 ARG HB3 H 1.217 0.020 2 4 31 1 ARG HG2 H 1.482 0.020 1 5 31 1 ARG HG3 H 1.482 0.020 1 6 31 1 ARG HD2 H 3.019 0.020 1 7 31 1 ARG HD3 H 3.019 0.020 1 8 31 1 ARG HE H 7.648 0.020 1 9 31 1 ARG C C 171.893 0.3 1 10 31 1 ARG CA C 55.305 0.3 1 11 31 1 ARG CB C 31.167 0.3 1 12 31 1 ARG CG C 26.449 0.3 1 13 31 1 ARG CD C 43.280 0.3 1 14 31 1 ARG NE N 84.553 0.3 1 15 32 2 TRP H H 9.287 0.020 1 16 32 2 TRP HA H 5.762 0.020 1 17 32 2 TRP HB2 H 3.215 0.020 2 18 32 2 TRP HB3 H 3.051 0.020 2 19 32 2 TRP HD1 H 7.236 0.020 1 20 32 2 TRP HE1 H 10.034 0.020 1 21 32 2 TRP HE3 H 7.478 0.020 1 22 32 2 TRP HZ2 H 7.232 0.020 1 23 32 2 TRP HZ3 H 6.947 0.020 1 24 32 2 TRP HH2 H 6.935 0.020 1 25 32 2 TRP C C 175.448 0.3 1 26 32 2 TRP CA C 56.090 0.3 1 27 32 2 TRP CB C 32.076 0.3 1 28 32 2 TRP CD1 C 126.090 0.3 1 29 32 2 TRP CE3 C 120.304 0.3 1 30 32 2 TRP CZ2 C 114.587 0.3 1 31 32 2 TRP CZ3 C 121.784 0.3 1 32 32 2 TRP CH2 C 123.855 0.3 1 33 32 2 TRP N N 124.747 0.3 1 34 32 2 TRP NE1 N 129.475 0.3 1 35 33 3 CYS H H 9.040 0.020 1 36 33 3 CYS HA H 6.084 0.020 1 37 33 3 CYS HB2 H 3.190 0.020 2 38 33 3 CYS HB3 H 3.118 0.020 2 39 33 3 CYS C C 172.830 0.3 1 40 33 3 CYS CA C 56.089 0.3 1 41 33 3 CYS CB C 50.000 0.3 1 42 33 3 CYS N N 118.225 0.3 1 43 34 4 VAL H H 9.426 0.020 1 44 34 4 VAL HA H 5.898 0.020 1 45 34 4 VAL HB H 2.390 0.020 1 46 34 4 VAL HG1 H 1.357 0.020 1 47 34 4 VAL HG2 H 1.357 0.020 1 48 34 4 VAL C C 173.450 0.3 1 49 34 4 VAL CA C 59.252 0.3 1 50 34 4 VAL CB C 35.682 0.3 1 51 34 4 VAL CG1 C 21.437 0.3 1 52 34 4 VAL N N 119.495 0.3 1 53 35 5 TYR H H 8.893 0.020 1 54 35 5 TYR HA H 5.388 0.020 1 55 35 5 TYR HB2 H 3.057 0.020 2 56 35 5 TYR HB3 H 2.915 0.020 2 57 35 5 TYR HD1 H 7.012 0.020 1 58 35 5 TYR HD2 H 7.012 0.020 1 59 35 5 TYR HE1 H 6.833 0.020 1 60 35 5 TYR HE2 H 6.833 0.020 1 61 35 5 TYR C C 173.645 0.3 1 62 35 5 TYR CA C 57.437 0.3 1 63 35 5 TYR CB C 42.834 0.3 1 64 35 5 TYR CD1 C 132.200 0.3 1 65 35 5 TYR CE1 C 117.923 0.3 1 66 35 5 TYR N N 124.540 0.3 1 67 36 6 ALA H H 9.291 0.020 1 68 36 6 ALA HA H 5.952 0.020 1 69 36 6 ALA HB H 1.470 0.020 1 70 36 6 ALA C C 175.398 0.3 1 71 36 6 ALA CA C 50.086 0.3 1 72 36 6 ALA CB C 22.279 0.3 1 73 36 6 ALA N N 128.136 0.3 1 74 37 7 TYR H H 8.767 0.020 1 75 37 7 TYR HA H 5.056 0.020 1 76 37 7 TYR HB2 H 3.423 0.020 2 77 37 7 TYR HB3 H 2.950 0.020 2 78 37 7 TYR HD1 H 7.190 0.020 1 79 37 7 TYR HD2 H 7.190 0.020 1 80 37 7 TYR HE1 H 6.810 0.020 1 81 37 7 TYR HE2 H 6.810 0.020 1 82 37 7 TYR C C 173.896 0.3 1 83 37 7 TYR CA C 58.438 0.3 1 84 37 7 TYR CB C 40.902 0.3 1 85 37 7 TYR CD1 C 132.941 0.3 1 86 37 7 TYR CE1 C 118.164 0.3 1 87 37 7 TYR N N 124.827 0.3 1 88 38 8 VAL H H 8.995 0.020 1 89 38 8 VAL HA H 4.835 0.020 1 90 38 8 VAL HB H 2.213 0.020 1 91 38 8 VAL HG1 H 1.089 0.020 1 92 38 8 VAL HG2 H 1.024 0.020 1 93 38 8 VAL C C 173.009 0.3 1 94 38 8 VAL CA C 60.885 0.3 1 95 38 8 VAL CB C 35.393 0.3 1 96 38 8 VAL CG1 C 21.076 0.3 1 97 38 8 VAL CG2 C 21.005 0.3 1 98 38 8 VAL N N 124.922 0.3 1 99 39 9 ARG H H 8.659 0.020 1 100 39 9 ARG HA H 5.420 0.020 1 101 39 9 ARG HB2 H 1.937 0.020 2 102 39 9 ARG HB3 H 1.805 0.020 2 103 39 9 ARG HG2 H 1.554 0.020 1 104 39 9 ARG HG3 H 1.554 0.020 1 105 39 9 ARG HD2 H 3.296 0.020 1 106 39 9 ARG HD3 H 3.296 0.020 1 107 39 9 ARG HE H 7.649 0.020 1 108 39 9 ARG C C 175.844 0.3 1 109 39 9 ARG CA C 54.733 0.3 1 110 39 9 ARG CB C 31.830 0.3 1 111 39 9 ARG CG C 28.257 0.3 1 112 39 9 ARG CD C 43.354 0.3 1 113 39 9 ARG N N 127.228 0.3 1 114 39 9 ARG NE N 84.383 0.3 1 115 40 10 ILE H H 8.851 0.020 1 116 40 10 ILE HA H 4.346 0.020 1 117 40 10 ILE HB H 1.780 0.020 1 118 40 10 ILE HG12 H 1.582 0.020 2 119 40 10 ILE HG13 H 1.103 0.020 2 120 40 10 ILE HG2 H 0.966 0.020 1 121 40 10 ILE HD1 H 0.904 0.020 1 122 40 10 ILE C C 173.885 0.3 1 123 40 10 ILE CA C 60.023 0.3 1 124 40 10 ILE CB C 40.916 0.3 1 125 40 10 ILE CG1 C 27.542 0.3 1 126 40 10 ILE CG2 C 17.528 0.3 1 127 40 10 ILE CD1 C 14.133 0.3 1 128 40 10 ILE N N 125.883 0.3 1 129 41 11 ARG H H 9.423 0.020 1 130 41 11 ARG HA H 3.863 0.020 1 131 41 11 ARG HB2 H 2.248 0.020 2 132 41 11 ARG HB3 H 1.961 0.020 2 133 41 11 ARG HG2 H 1.790 0.020 1 134 41 11 ARG HG3 H 1.790 0.020 1 135 41 11 ARG HD2 H 3.289 0.020 1 136 41 11 ARG HD3 H 3.289 0.020 1 137 41 11 ARG HE H 7.739 0.020 1 138 41 11 ARG HH11 H 7.030 0.020 1 139 41 11 ARG HH22 H 7.030 0.020 1 140 41 11 ARG C C 175.822 0.3 1 141 41 11 ARG CA C 57.151 0.3 1 142 41 11 ARG CB C 28.294 0.3 1 143 41 11 ARG CG C 28.248 0.3 1 144 41 11 ARG CD C 43.537 0.3 1 145 41 11 ARG N N 124.867 0.3 1 146 41 11 ARG NE N 84.638 0.3 1 147 42 12 GLY H H 8.521 0.020 1 148 42 12 GLY HA2 H 3.858 0.020 2 149 42 12 GLY HA3 H 4.136 0.020 2 150 42 12 GLY C C 174.253 0.3 1 151 42 12 GLY CA C 45.896 0.3 1 152 42 12 GLY N N 105.753 0.3 1 153 43 13 VAL H H 8.401 0.020 1 154 43 13 VAL HA H 4.261 0.020 1 155 43 13 VAL HB H 2.351 0.020 1 156 43 13 VAL HG1 H 1.040 0.020 1 157 43 13 VAL HG2 H 0.966 0.020 1 158 43 13 VAL C C 173.941 0.3 1 159 43 13 VAL CA C 61.850 0.3 1 160 43 13 VAL CB C 33.339 0.3 1 161 43 13 VAL CG1 C 21.338 0.3 1 162 43 13 VAL CG2 C 21.269 0.3 1 163 43 13 VAL N N 122.972 0.3 1 164 44 14 LEU H H 8.432 0.020 1 165 44 14 LEU HA H 4.872 0.020 1 166 44 14 LEU HB2 H 1.841 0.020 2 167 44 14 LEU HB3 H 1.229 0.020 2 168 44 14 LEU HG H 1.163 0.020 1 169 44 14 LEU HD1 H 0.845 0.020 1 170 44 14 LEU HD2 H 0.316 0.020 1 171 44 14 LEU CA C 54.065 0.3 1 172 44 14 LEU CB C 43.611 0.3 1 173 44 14 LEU CG C 27.422 0.3 1 174 44 14 LEU CD1 C 25.673 0.3 1 175 44 14 LEU CD2 C 22.398 0.3 1 176 44 14 LEU N N 128.035 0.3 1 177 45 15 VAL H H 9.185 0.020 1 178 45 15 VAL HA H 4.211 0.020 1 179 45 15 VAL HB H 2.115 0.020 1 180 45 15 VAL HG1 H 0.927 0.020 1 181 45 15 VAL HG2 H 0.875 0.020 1 182 45 15 VAL C C 173.204 0.3 1 183 45 15 VAL CA C 62.024 0.3 1 184 45 15 VAL CB C 33.131 0.3 1 185 45 15 VAL CG1 C 20.822 0.3 1 186 45 15 VAL CG2 C 21.080 0.3 1 187 45 15 VAL N N 128.507 0.3 1 188 46 16 ARG H H 8.179 0.020 1 189 46 16 ARG HA H 5.371 0.020 1 190 46 16 ARG HB2 H 1.895 0.020 2 191 46 16 ARG HB3 H 1.776 0.020 2 192 46 16 ARG HG2 H 1.680 0.020 1 193 46 16 ARG HG3 H 1.680 0.020 1 194 46 16 ARG HD2 H 3.340 0.020 1 195 46 16 ARG HD3 H 3.340 0.020 1 196 46 16 ARG HE H 7.590 0.020 1 197 46 16 ARG C C 174.951 0.3 1 198 46 16 ARG CA C 53.884 0.3 1 199 46 16 ARG CB C 33.118 0.3 1 200 46 16 ARG CG C 26.766 0.3 1 201 46 16 ARG CD C 44.321 0.3 1 202 46 16 ARG N N 125.621 0.3 1 203 46 16 ARG NE N 84.655 0.3 1 204 47 17 TYR H H 8.963 0.020 1 205 47 17 TYR HA H 4.751 0.020 1 206 47 17 TYR HB2 H 2.980 0.020 2 207 47 17 TYR HB3 H 2.590 0.020 2 208 47 17 TYR HD1 H 7.022 0.020 1 209 47 17 TYR HD2 H 7.022 0.020 1 210 47 17 TYR HE1 H 6.829 0.020 1 211 47 17 TYR HE2 H 6.829 0.020 1 212 47 17 TYR C C 172.523 0.3 1 213 47 17 TYR CA C 58.567 0.3 1 214 47 17 TYR CB C 43.392 0.3 1 215 47 17 TYR CD1 C 132.152 0.3 1 216 47 17 TYR CE1 C 117.923 0.3 1 217 47 17 TYR N N 124.400 0.3 1 218 48 18 ARG H H 7.562 0.020 1 219 48 18 ARG HA H 5.373 0.020 1 220 48 18 ARG HB2 H 1.885 0.020 1 221 48 18 ARG HB3 H 1.885 0.020 1 222 48 18 ARG HG2 H 1.693 0.020 1 223 48 18 ARG HG3 H 1.693 0.020 1 224 48 18 ARG HD2 H 3.305 0.020 2 225 48 18 ARG HD3 H 3.135 0.020 2 226 48 18 ARG HE H 7.757 0.020 1 227 48 18 ARG C C 173.902 0.3 1 228 48 18 ARG CA C 54.301 0.3 1 229 48 18 ARG CB C 32.944 0.3 1 230 48 18 ARG CG C 26.643 0.3 1 231 48 18 ARG CD C 43.958 0.3 1 232 48 18 ARG N N 124.961 0.3 1 233 48 18 ARG NE N 85.006 0.3 1 234 49 19 ARG H H 8.497 0.020 1 235 49 19 ARG HA H 4.343 0.020 1 236 49 19 ARG HB2 H 1.678 0.020 2 237 49 19 ARG HB3 H 1.437 0.020 2 238 49 19 ARG HG2 H 1.330 0.020 2 239 49 19 ARG HG3 H 1.119 0.020 2 240 49 19 ARG HD2 H 3.111 0.020 2 241 49 19 ARG HD3 H 3.048 0.020 2 242 49 19 ARG HE H 7.085 0.020 1 243 49 19 ARG C C 174.203 0.3 1 244 49 19 ARG CA C 56.388 0.3 1 245 49 19 ARG CB C 34.669 0.3 1 246 49 19 ARG CG C 27.235 0.3 1 247 49 19 ARG CD C 43.280 0.3 1 248 49 19 ARG N N 123.800 0.3 1 249 49 19 ARG NE N 85.776 0.3 1 250 50 20 CYS H H 8.577 0.020 1 251 50 20 CYS HA H 5.982 0.020 1 252 50 20 CYS HB2 H 3.163 0.020 2 253 50 20 CYS HB3 H 2.978 0.020 2 254 50 20 CYS C C 172.981 0.3 1 255 50 20 CYS CA C 56.165 0.3 1 256 50 20 CYS CB C 48.203 0.3 1 257 50 20 CYS N N 120.850 0.3 1 258 51 21 TRP H H 9.614 0.020 1 259 51 21 TRP HA H 4.562 0.020 1 260 51 21 TRP HB2 H 3.308 0.020 2 261 51 21 TRP HB3 H 2.979 0.020 2 262 51 21 TRP HD1 H 7.282 0.020 1 263 51 21 TRP HE1 H 9.979 0.020 1 264 51 21 TRP HE3 H 7.449 0.020 1 265 51 21 TRP HZ2 H 7.317 0.020 1 266 51 21 TRP HZ3 H 6.958 0.020 1 267 51 21 TRP HH2 H 7.085 0.020 1 268 51 21 TRP CA C 60.820 0.3 1 269 51 21 TRP CB C 32.247 0.3 1 270 51 21 TRP CD1 C 126.438 0.3 1 271 51 21 TRP CE3 C 120.334 0.3 1 272 51 21 TRP CZ2 C 113.949 0.3 1 273 51 21 TRP CZ3 C 121.494 0.3 1 274 51 21 TRP CH2 C 123.554 0.3 1 275 51 21 TRP N N 129.762 0.3 1 276 51 21 TRP NE1 N 127.932 0.3 1 stop_ save_