data_25370 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shift assignments for crotalicidin-Ct in DPC micelles ; _BMRB_accession_number 25370 _BMRB_flat_file_name bmr25370.str _Entry_type original _Submission_date 2014-11-27 _Accession_date 2014-11-27 _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 Jimenez 'M. Angeles' . . 2 Zamora-Carreras Hector . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 297 "13C chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-06-30 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 25363 '1H and 13C chemical shift assignments for wild type crotalicidin in DPC micelles' 25366 '1H and 13C chemical shift assignments for Crotalicidin-Nt in DPC micelles' stop_ _Original_release_date 2016-06-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural Dissection of Crotalicidin, a Rattlesnake Venom Cathelicidin, Retrieves a Fragment with Antimicrobial and Antitumor Activity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26465972 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Borges-Falcao Claudio . . 2 Perez-Peinado Clara . . 3 'de la Torre' Beatriz G. . 4 Mayol Xavier . . 5 Zamora-Carreras Hector . . 6 Jimenez 'M. Angeles' . . 7 Radis-Baptista Gandhi . . 8 Andreu David . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_volume 58 _Journal_issue 21 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8553 _Page_last 8563 _Year 2015 _Details . loop_ _Keyword 'antimicrobial peptide' 'antitumor peptide' cathelicidin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Crotalicidin-Ct _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crotalicidin-Ct $crotalicidin-Ct 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_crotalicidin-Ct _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common crotalicidin-Ct _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 20 _Mol_residue_sequence ; KKRLKKIFKKPMVIGVTIPF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 LYS 3 3 ARG 4 4 LEU 5 5 LYS 6 6 LYS 7 7 ILE 8 8 PHE 9 9 LYS 10 10 LYS 11 11 PRO 12 12 MET 13 13 VAL 14 14 ILE 15 15 GLY 16 16 VAL 17 17 THR 18 18 ILE 19 19 PRO 20 20 PHE 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 $crotalicidin-Ct 'tropical rattlesnake' 8731 Eukaryota Metazoa Crotalus durissus 'South American rattle snake' 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 $crotalicidin-Ct '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 $crotalicidin-Ct 1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' DSS 0.1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $crotalicidin-Ct 1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' DSS 0.1 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . 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 600 _Details 'equipped with a cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_ save_2D_1H-1H_COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_2D_1H-1H_COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aliphatic_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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' 0 . M pH 3.0 . pH pressure 1 . atm temperature 298 . 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' 0 . M pH 3.0 . pH pressure 1 . atm temperature 308 . 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 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 'Chemical shifts at 298K' loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' 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 Crotalicidin-Ct _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 LYS HA H 4.01 0.01 1 2 1 1 LYS HB2 H 1.88 0.01 2 3 1 1 LYS HB3 H 1.88 0.01 2 4 1 1 LYS HD2 H 1.69 0.01 2 5 1 1 LYS HD3 H 1.69 0.01 2 6 1 1 LYS HE2 H 2.97 0.01 2 7 1 1 LYS HE3 H 2.97 0.01 2 8 1 1 LYS HG2 H 1.44 0.01 2 9 1 1 LYS HG3 H 1.44 0.01 2 10 1 1 LYS HZ H 7.65 0.01 1 11 1 1 LYS CA C 54.9 0.1 1 12 1 1 LYS CB C 32.7 0.1 1 13 1 1 LYS CD C 28.6 0.1 1 14 1 1 LYS CE C 41.2 0.1 1 15 1 1 LYS CG C 23.5 0.1 1 16 2 2 LYS H H 8.75 0.01 1 17 2 2 LYS HA H 4.34 0.01 1 18 2 2 LYS HB2 H 1.75 0.01 2 19 2 2 LYS HB3 H 1.75 0.01 2 20 2 2 LYS HE2 H 2.96 0.01 2 21 2 2 LYS HE3 H 2.96 0.01 2 22 2 2 LYS HG2 H 1.4 0.01 2 23 2 2 LYS HG3 H 1.44 0.01 2 24 2 2 LYS CA C 55.9 0.1 1 25 2 2 LYS CB C 32.7 0.1 1 26 2 2 LYS CE C 41.5 0.1 1 27 2 2 LYS CG C 24.4 0.1 1 28 3 3 ARG H H 8.61 0.01 1 29 3 3 ARG HA H 4.32 0.01 1 30 3 3 ARG HB2 H 1.75 0.01 2 31 3 3 ARG HB3 H 1.8 0.01 2 32 3 3 ARG HD2 H 3.18 0.01 2 33 3 3 ARG HD3 H 3.18 0.01 2 34 3 3 ARG HE H 7.3 0.01 1 35 3 3 ARG HG2 H 1.6 0.01 2 36 3 3 ARG HG3 H 1.65 0.01 2 37 3 3 ARG CA C 55.5 0.1 1 38 3 3 ARG CB C 30.6 0.1 1 39 3 3 ARG CD C 42.8 0.1 1 40 3 3 ARG CG C 26.8 0.1 1 41 4 4 LEU H H 8.44 0.01 1 42 4 4 LEU HA H 4.31 0.01 1 43 4 4 LEU HB2 H 1.56 0.01 2 44 4 4 LEU HB3 H 1.65 0.01 2 45 4 4 LEU HD1 H 0.87 0.01 2 46 4 4 LEU HD2 H 0.92 0.01 2 47 4 4 LEU HG H 1.65 0.01 1 48 4 4 LEU CA C 54.7 0.1 1 49 4 4 LEU CB C 42 0.1 1 50 4 4 LEU CD1 C 23.3 0.1 1 51 4 4 LEU CD2 C 24.6 0.1 1 52 4 4 LEU CG C 26.7 0.1 1 53 5 5 LYS H H 8.3 0.01 1 54 5 5 LYS HA H 4.24 0.01 1 55 5 5 LYS HB2 H 1.68 0.01 2 56 5 5 LYS HB3 H 1.77 0.01 2 57 5 5 LYS HD2 H 1.66 0.01 2 58 5 5 LYS HD3 H 1.66 0.01 2 59 5 5 LYS HE2 H 2.94 0.01 2 60 5 5 LYS HE3 H 2.94 0.01 2 61 5 5 LYS HG2 H 1.36 0.01 2 62 5 5 LYS HG3 H 1.42 0.01 2 63 5 5 LYS CA C 56 0.1 1 64 5 5 LYS CB C 33 0.1 1 65 5 5 LYS CD C 28.6 0.1 1 66 5 5 LYS CE C 41.3 0.1 1 67 5 5 LYS CG C 24.5 0.1 1 68 6 6 LYS H H 8.22 0.01 1 69 6 6 LYS HA H 4.23 0.01 1 70 6 6 LYS HB2 H 1.7 0.01 2 71 6 6 LYS HB3 H 1.7 0.01 2 72 6 6 LYS HD2 H 1.64 0.01 2 73 6 6 LYS HD3 H 1.64 0.01 2 74 6 6 LYS HE2 H 2.9 0.01 2 75 6 6 LYS HE3 H 2.9 0.01 2 76 6 6 LYS HG2 H 1.26 0.01 2 77 6 6 LYS HG3 H 1.35 0.01 2 78 6 6 LYS HZ H 7.59 0.01 1 79 6 6 LYS CA C 55.8 0.1 1 80 6 6 LYS CB C 32.7 0.1 1 81 6 6 LYS CD C 28.6 0.1 1 82 6 6 LYS CE C 41.4 0.1 1 83 6 6 LYS CG C 24.4 0.1 1 84 7 7 ILE H H 8.1 0.01 1 85 7 7 ILE HA H 4.05 0.01 1 86 7 7 ILE HB H 1.72 0.01 1 87 7 7 ILE HD1 H 0.79 0.01 1 88 7 7 ILE HG12 H 1.1 0.01 2 89 7 7 ILE HG13 H 1.37 0.01 2 90 7 7 ILE HG2 H 0.7 0.01 1 91 7 7 ILE CA C 60.7 0.1 1 92 7 7 ILE CB C 38.4 0.1 1 93 7 7 ILE CD1 C 12.5 0.1 1 94 7 7 ILE CG1 C 26.8 0.1 1 95 7 7 ILE CG2 C 17 0.1 1 96 8 8 PHE H H 8.31 0.01 1 97 8 8 PHE HA H 4.62 0.01 1 98 8 8 PHE HB2 H 2.95 0.01 2 99 8 8 PHE HB3 H 3.11 0.01 2 100 8 8 PHE HD1 H 7.27 0.01 3 101 8 8 PHE HD2 H 7.27 0.01 3 102 8 8 PHE HZ H 7.19 0.01 1 103 8 8 PHE CA C 56.9 0.1 1 104 8 8 PHE CB C 39.3 0.1 1 105 9 9 LYS H H 8.2 0.01 1 106 9 9 LYS HA H 4.25 0.01 1 107 9 9 LYS HB2 H 1.78 0.01 2 108 9 9 LYS HB3 H 1.78 0.01 2 109 9 9 LYS HE2 H 2.95 0.01 2 110 9 9 LYS HE3 H 2.95 0.01 2 111 9 9 LYS HG2 H 1.36 0.01 2 112 9 9 LYS HG3 H 1.36 0.01 2 113 9 9 LYS CA C 55.5 0.1 1 114 9 9 LYS CB C 32.8 0.1 1 115 9 9 LYS CE C 41.3 0.1 1 116 9 9 LYS CG C 24.2 0.1 1 117 10 10 LYS H H 8.3 0.01 1 118 10 10 LYS HA H 4.45 0.01 1 119 10 10 LYS HB2 H 1.72 0.01 2 120 10 10 LYS HB3 H 1.82 0.01 2 121 10 10 LYS HD2 H 1.69 0.01 2 122 10 10 LYS HD3 H 1.69 0.01 2 123 10 10 LYS HE2 H 2.98 0.01 2 124 10 10 LYS HE3 H 2.98 0.01 2 125 10 10 LYS HG2 H 1.46 0.01 2 126 10 10 LYS HG3 H 1.46 0.01 2 127 10 10 LYS CA C 54.1 0.1 1 128 10 10 LYS CB C 32.1 0.1 1 129 10 10 LYS CD C 28.8 0.1 1 130 10 10 LYS CE C 41.3 0.1 1 131 10 10 LYS CG C 24.3 0.1 1 132 11 11 PRO HA H 4.42 0.01 1 133 11 11 PRO HB2 H 1.86 0.01 2 134 11 11 PRO HB3 H 2.27 0.01 2 135 11 11 PRO HD2 H 3.63 0.01 2 136 11 11 PRO HD3 H 3.87 0.01 2 137 11 11 PRO HG2 H 1.99 0.01 2 138 11 11 PRO HG3 H 2.02 0.01 2 139 11 11 PRO CA C 62.8 0.1 1 140 11 11 PRO CB C 31.6 0.1 1 141 11 11 PRO CD C 50.2 0.1 1 142 11 11 PRO CG C 27 0.1 1 143 12 12 MET H H 8.45 0.01 1 144 12 12 MET HA H 4.47 0.01 1 145 12 12 MET HB2 H 1.98 0.01 2 146 12 12 MET HB3 H 1.98 0.01 2 147 12 12 MET HE H 2.02 0.01 1 148 12 12 MET HG2 H 2.48 0.01 2 149 12 12 MET HG3 H 2.52 0.01 2 150 12 12 MET CA C 55.1 0.1 1 151 12 12 MET CB C 33 0.1 1 152 12 12 MET CE C 16.6 0.1 1 153 12 12 MET CG C 31.6 0.1 1 154 13 13 VAL H H 8.21 0.01 1 155 13 13 VAL HA H 4.15 0.01 1 156 13 13 VAL HB H 2.04 0.01 1 157 13 13 VAL HG1 H 0.88 0.01 2 158 13 13 VAL HG2 H 0.88 0.01 2 159 13 13 VAL CA C 61.6 0.1 1 160 13 13 VAL CB C 32.6 0.1 1 161 13 13 VAL CG1 C 20 0.1 1 162 13 13 VAL CG2 C 20.8 0.1 1 163 14 14 ILE H H 8.33 0.01 1 164 14 14 ILE HA H 4.12 0.01 1 165 14 14 ILE HB H 1.9 0.01 1 166 14 14 ILE HD1 H 0.86 0.01 1 167 14 14 ILE HG12 H 1.17 0.01 2 168 14 14 ILE HG13 H 1.53 0.01 2 169 14 14 ILE HG2 H 0.92 0.01 1 170 14 14 ILE CA C 60.8 0.1 1 171 14 14 ILE CB C 38.2 0.1 1 172 14 14 ILE CD1 C 12.6 0.1 1 173 14 14 ILE CG1 C 27 0.1 1 174 14 14 ILE CG2 C 17.3 0.1 1 175 15 15 GLY H H 8.51 0.01 1 176 15 15 GLY HA2 H 3.92 0.01 2 177 15 15 GLY HA3 H 3.92 0.01 2 178 15 15 GLY CA C 45 0.1 1 179 16 16 VAL H H 7.82 0.01 1 180 16 16 VAL HA H 4.23 0.01 1 181 16 16 VAL HB H 2.08 0.01 1 182 16 16 VAL HG1 H 0.9 0.01 2 183 16 16 VAL HG2 H 0.91 0.01 2 184 16 16 VAL CA C 61.2 0.1 1 185 16 16 VAL CB C 32.9 0.1 1 186 16 16 VAL CG1 C 20.3 0.1 1 187 16 16 VAL CG2 C 20.9 0.1 1 188 17 17 THR H H 8.3 0.01 1 189 17 17 THR HA H 4.33 0.01 1 190 17 17 THR HB H 4.05 0.01 1 191 17 17 THR HG2 H 1.11 0.01 1 192 17 17 THR CA C 61.4 0.1 1 193 17 17 THR CB C 69.2 0.1 1 194 17 17 THR CG2 C 21.1 0.1 1 195 18 18 ILE H H 8.29 0.01 1 196 18 18 ILE HA H 4.33 0.01 1 197 18 18 ILE HB H 1.85 0.01 1 198 18 18 ILE HD1 H 0.83 0.01 1 199 18 18 ILE HG12 H 1.17 0.01 2 200 18 18 ILE HG13 H 1.53 0.01 2 201 18 18 ILE HG2 H 0.83 0.01 1 202 18 18 ILE CA C 57.9 0.1 1 203 18 18 ILE CB C 37.9 0.1 1 204 18 18 ILE CD1 C 12.2 0.1 1 205 18 18 ILE CG1 C 26.8 0.1 1 206 18 18 ILE CG2 C 17 0.1 1 207 19 19 PRO HA H 4.42 0.01 1 208 19 19 PRO HB2 H 1.83 0.01 2 209 19 19 PRO HB3 H 2.08 0.01 2 210 19 19 PRO HD2 H 3.45 0.01 2 211 19 19 PRO HD3 H 3.87 0.01 2 212 19 19 PRO HG2 H 1.77 0.01 2 213 19 19 PRO HG3 H 1.92 0.01 2 214 19 19 PRO CA C 62.8 0.1 1 215 19 19 PRO CB C 30.8 0.1 1 216 19 19 PRO CD C 50.3 0.1 1 217 19 19 PRO CG C 26.7 0.1 1 218 20 20 PHE H H 7.7 0.01 1 219 20 20 PHE HA H 4.57 0.01 1 220 20 20 PHE HB2 H 3.02 0.01 2 221 20 20 PHE HB3 H 3.16 0.01 2 222 20 20 PHE HD1 H 7.24 0.01 3 223 20 20 PHE HD2 H 7.24 0.01 3 224 20 20 PHE CA C 56.5 0.1 1 225 20 20 PHE CB C 39.5 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts at 308K' loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Crotalicidin-Ct _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 LYS HA H 4.02 0.01 1 2 1 1 LYS HB2 H 1.89 0.01 2 3 1 1 LYS HB3 H 1.89 0.01 2 4 1 1 LYS HD2 H 1.7 0.01 2 5 1 1 LYS HD3 H 1.7 0.01 2 6 1 1 LYS HE2 H 2.98 0.01 2 7 1 1 LYS HE3 H 2.98 0.01 2 8 1 1 LYS HG2 H 1.44 0.01 2 9 1 1 LYS HG3 H 1.44 0.01 2 10 1 1 LYS HZ H 7.62 0.01 1 11 1 1 LYS CA C 55 0.1 1 12 1 1 LYS CB C 32.7 0.1 1 13 1 1 LYS CD C 28.6 0.1 1 14 1 1 LYS CE C 41.2 0.1 1 15 1 1 LYS CG C 23.5 0.1 1 16 2 2 LYS H H 8.7 0.01 1 17 2 2 LYS HA H 4.34 0.01 1 18 2 2 LYS HB2 H 1.75 0.01 2 19 2 2 LYS HB3 H 1.75 0.01 2 20 2 2 LYS HE2 H 2.97 0.01 2 21 2 2 LYS HE3 H 2.97 0.01 2 22 2 2 LYS HG2 H 1.4 0.01 2 23 2 2 LYS HG3 H 1.45 0.01 2 24 2 2 LYS CA C 55.8 0.1 1 25 2 2 LYS CB C 32.8 0.1 1 26 2 2 LYS CG C 24.3 0.1 1 27 3 3 ARG H H 8.54 0.01 1 28 3 3 ARG HA H 4.34 0.01 1 29 3 3 ARG HB2 H 1.76 0.01 2 30 3 3 ARG HB3 H 1.8 0.01 2 31 3 3 ARG HD2 H 3.18 0.01 2 32 3 3 ARG HD3 H 3.18 0.01 2 33 3 3 ARG HE H 7.28 0.01 1 34 3 3 ARG HG2 H 1.6 0.01 2 35 3 3 ARG HG3 H 1.65 0.01 2 36 3 3 ARG CA C 55.5 0.1 1 37 3 3 ARG CB C 30.6 0.1 1 38 3 3 ARG CD C 42.8 0.1 1 39 3 3 ARG CG C 26.8 0.1 1 40 4 4 LEU H H 8.37 0.01 1 41 4 4 LEU HA H 4.32 0.01 1 42 4 4 LEU HB2 H 1.57 0.01 2 43 4 4 LEU HB3 H 1.64 0.01 2 44 4 4 LEU HD1 H 0.87 0.01 2 45 4 4 LEU HD2 H 0.92 0.01 2 46 4 4 LEU HG H 1.64 0.01 1 47 4 4 LEU CA C 54.8 0.1 1 48 4 4 LEU CB C 42 0.1 1 49 4 4 LEU CD1 C 23.4 0.1 1 50 4 4 LEU CD2 C 24.6 0.1 1 51 4 4 LEU CG C 26.6 0.1 1 52 5 5 LYS H H 8.23 0.01 1 53 5 5 LYS HA H 4.25 0.01 1 54 5 5 LYS HB2 H 1.72 0.01 2 55 5 5 LYS HB3 H 1.77 0.01 2 56 5 5 LYS HE2 H 2.96 0.01 2 57 5 5 LYS HE3 H 2.96 0.01 2 58 5 5 LYS HG2 H 1.36 0.01 2 59 5 5 LYS HG3 H 1.43 0.01 2 60 5 5 LYS CA C 56 0.1 1 61 5 5 LYS CB C 33 0.1 1 62 5 5 LYS CG C 24.5 0.1 1 63 6 6 LYS H H 8.13 0.01 1 64 6 6 LYS HA H 4.24 0.01 1 65 6 6 LYS HB2 H 1.69 0.01 2 66 6 6 LYS HB3 H 1.69 0.01 2 67 6 6 LYS HD2 H 1.65 0.01 2 68 6 6 LYS HD3 H 1.65 0.01 2 69 6 6 LYS HE2 H 2.92 0.01 2 70 6 6 LYS HE3 H 2.92 0.01 2 71 6 6 LYS HG2 H 1.27 0.01 2 72 6 6 LYS HG3 H 1.35 0.01 2 73 6 6 LYS HZ H 7.57 0.01 1 74 6 6 LYS CA C 55.9 0.1 1 75 6 6 LYS CB C 32.6 0.1 1 76 6 6 LYS CD C 28.5 0.1 1 77 6 6 LYS CE C 41.3 0.1 1 78 6 6 LYS CG C 24.4 0.1 1 79 7 7 ILE H H 8.01 0.01 1 80 7 7 ILE HA H 4.05 0.01 1 81 7 7 ILE HB H 1.73 0.01 1 82 7 7 ILE HD1 H 0.78 0.01 1 83 7 7 ILE HG12 H 1.1 0.01 2 84 7 7 ILE HG13 H 1.36 0.01 2 85 7 7 ILE HG2 H 0.69 0.01 1 86 7 7 ILE CA C 60.7 0.1 1 87 7 7 ILE CB C 38.4 0.1 1 88 7 7 ILE CD1 C 12.6 0.1 1 89 7 7 ILE CG1 C 26.8 0.1 1 90 7 7 ILE CG2 C 17 0.1 1 91 8 8 PHE H H 8.2 0.01 1 92 8 8 PHE HA H 4.62 0.01 1 93 8 8 PHE HB2 H 2.95 0.01 2 94 8 8 PHE HB3 H 3.14 0.01 2 95 8 8 PHE HD1 H 7.27 0.01 3 96 8 8 PHE HD2 H 7.27 0.01 3 97 8 8 PHE HE1 H 7.25 0.01 3 98 8 8 PHE HE2 H 7.25 0.01 3 99 8 8 PHE HZ H 7.18 0.01 1 100 8 8 PHE CA C 56.9 0.1 1 101 8 8 PHE CB C 39.3 0.1 1 102 8 8 PHE CD1 C 132 0.1 1 103 8 8 PHE CE1 C 131 0.1 1 104 8 8 PHE CZ C 129.3 0.1 1 105 9 9 LYS H H 8.14 0.01 1 106 9 9 LYS HA H 4.26 0.01 1 107 9 9 LYS HB2 H 1.77 0.01 2 108 9 9 LYS HB3 H 1.77 0.01 2 109 9 9 LYS HD2 H 1.67 0.01 2 110 9 9 LYS HD3 H 1.67 0.01 2 111 9 9 LYS HE2 H 2.96 0.01 2 112 9 9 LYS HE3 H 2.96 0.01 2 113 9 9 LYS HG2 H 1.36 0.01 2 114 9 9 LYS HG3 H 1.36 0.01 2 115 9 9 LYS HZ H 7.54 0.01 1 116 9 9 LYS CA C 55.6 0.1 1 117 9 9 LYS CB C 32.8 0.1 1 118 9 9 LYS CG C 24.1 0.1 1 119 10 10 LYS H H 8.21 0.01 1 120 10 10 LYS HA H 4.47 0.01 1 121 10 10 LYS HB2 H 1.72 0.01 2 122 10 10 LYS HB3 H 1.82 0.01 2 123 10 10 LYS HD2 H 1.7 0.01 2 124 10 10 LYS HD3 H 1.7 0.01 2 125 10 10 LYS HE2 H 2.97 0.01 2 126 10 10 LYS HE3 H 2.97 0.01 2 127 10 10 LYS HG2 H 1.46 0.01 2 128 10 10 LYS HG3 H 1.46 0.01 2 129 10 10 LYS HZ H 7.62 0.01 1 130 10 10 LYS CA C 54 0.1 1 131 10 10 LYS CB C 32.2 0.1 1 132 10 10 LYS CD C 28.8 0.1 1 133 10 10 LYS CE C 41.4 0.1 1 134 10 10 LYS CG C 24.2 0.1 1 135 11 11 PRO HA H 4.42 0.01 1 136 11 11 PRO HB2 H 1.87 0.01 2 137 11 11 PRO HB3 H 2.27 0.01 2 138 11 11 PRO HD2 H 3.62 0.01 2 139 11 11 PRO HD3 H 3.85 0.01 2 140 11 11 PRO HG2 H 1.99 0.01 2 141 11 11 PRO HG3 H 2.02 0.01 2 142 11 11 PRO CA C 62.8 0.1 1 143 11 11 PRO CB C 31.6 0.1 1 144 11 11 PRO CD C 50.1 0.1 1 145 11 11 PRO CG C 27 0.1 1 146 12 12 MET H H 8.37 0.01 1 147 12 12 MET HA H 4.47 0.01 1 148 12 12 MET HB2 H 1.99 0.01 2 149 12 12 MET HB3 H 1.99 0.01 2 150 12 12 MET HE H 2.02 0.01 1 151 12 12 MET HG2 H 2.49 0.01 2 152 12 12 MET HG3 H 2.53 0.01 2 153 12 12 MET CA C 55.1 0.1 1 154 12 12 MET CB C 33 0.1 1 155 12 12 MET CE C 16.6 0.1 1 156 12 12 MET CG C 31.6 0.1 1 157 13 13 VAL H H 8.13 0.01 1 158 13 13 VAL HA H 4.15 0.01 1 159 13 13 VAL HB H 2.04 0.01 1 160 13 13 VAL HG1 H 0.88 0.01 2 161 13 13 VAL HG2 H 0.89 0.01 2 162 13 13 VAL CA C 61.6 0.1 1 163 13 13 VAL CB C 32.6 0.1 1 164 13 13 VAL CG1 C 20 0.1 1 165 13 13 VAL CG2 C 20.8 0.1 1 166 14 14 ILE H H 8.24 0.01 1 167 14 14 ILE HA H 4.13 0.01 1 168 14 14 ILE HB H 1.9 0.01 1 169 14 14 ILE HD1 H 0.85 0.01 1 170 14 14 ILE HG12 H 1.17 0.01 2 171 14 14 ILE HG13 H 1.52 0.01 2 172 14 14 ILE HG2 H 0.92 0.01 1 173 14 14 ILE CA C 60.7 0.1 1 174 14 14 ILE CB C 38.2 0.1 1 175 14 14 ILE CD1 C 12.6 0.1 1 176 14 14 ILE CG1 C 27 0.1 1 177 14 14 ILE CG2 C 17.3 0.1 1 178 15 15 GLY H H 8.45 0.01 1 179 15 15 GLY HA2 H 3.92 0.01 2 180 15 15 GLY HA3 H 3.92 0.01 2 181 15 15 GLY CA C 45 0.1 1 182 16 16 VAL H H 7.74 0.01 1 183 16 16 VAL HA H 4.23 0.01 1 184 16 16 VAL HB H 2.08 0.01 1 185 16 16 VAL HG1 H 0.89 0.01 2 186 16 16 VAL HG2 H 0.9 0.01 2 187 16 16 VAL CA C 61.1 0.1 1 188 16 16 VAL CB C 32.9 0.1 1 189 16 16 VAL CG1 C 20.2 0.1 1 190 16 16 VAL CG2 C 20.9 0.1 1 191 17 17 THR H H 8.22 0.01 1 192 17 17 THR HA H 4.33 0.01 1 193 17 17 THR HB H 4.07 0.01 1 194 17 17 THR HG2 H 1.12 0.01 1 195 17 17 THR CA C 61.3 0.1 1 196 17 17 THR CB C 69.1 0.1 1 197 17 17 THR CG2 C 21.1 0.1 1 198 18 18 ILE H H 8.2 0.01 1 199 18 18 ILE HA H 4.35 0.01 1 200 18 18 ILE HB H 1.84 0.01 1 201 18 18 ILE HD1 H 0.82 0.01 1 202 18 18 ILE HG12 H 1.16 0.01 2 203 18 18 ILE HG13 H 1.52 0.01 2 204 18 18 ILE HG2 H 0.82 0.01 1 205 18 18 ILE CA C 57.8 0.1 1 206 18 18 ILE CB C 38 0.1 1 207 18 18 ILE CD1 C 12.2 0.1 1 208 18 18 ILE CG1 C 26.8 0.1 1 209 18 18 ILE CG2 C 17 0.1 1 210 19 19 PRO HA H 4.41 0.01 1 211 19 19 PRO HB2 H 1.84 0.01 2 212 19 19 PRO HB3 H 2.09 0.01 2 213 19 19 PRO HD2 H 3.43 0.01 2 214 19 19 PRO HD3 H 3.85 0.01 2 215 19 19 PRO HG2 H 1.76 0.01 2 216 19 19 PRO HG3 H 1.92 0.01 2 217 19 19 PRO CA C 62.8 0.1 1 218 19 19 PRO CB C 30.8 0.1 1 219 19 19 PRO CD C 50.3 0.1 1 220 19 19 PRO CG C 26.7 0.1 1 221 20 20 PHE H H 7.58 0.01 1 222 20 20 PHE HA H 4.58 0.01 1 223 20 20 PHE HB2 H 3.01 0.01 2 224 20 20 PHE HB3 H 3.16 0.01 2 225 20 20 PHE HD1 H 7.24 0.01 3 226 20 20 PHE HD2 H 7.24 0.01 3 227 20 20 PHE HE1 H 7.28 0.01 3 228 20 20 PHE HE2 H 7.28 0.01 3 229 20 20 PHE HZ H 7.2 0.01 1 230 20 20 PHE CA C 56.4 0.1 1 231 20 20 PHE CB C 39.6 0.1 1 232 20 20 PHE CD1 C 132 0.1 1 233 20 20 PHE CE1 C 131.1 0.1 1 234 20 20 PHE CZ C 129.5 0.1 1 stop_ save_