data_25366 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shift assignments for Crotalicidin-Nt in DPC micelles ; _BMRB_accession_number 25366 _BMRB_flat_file_name bmr25366.str _Entry_type original _Submission_date 2014-11-25 _Accession_date 2014-11-25 _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 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 390 "13C chemical shifts" 130 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' 25370 '1H and 13C chemical shift assignments for crotalicidin-Ct 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-Nt _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Crotalicidin-Nt $crotalicidin-Nt 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-Nt _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common crotalicidin-Nt _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; KRFKKFFKKVKKSV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ARG 3 3 PHE 4 4 LYS 5 5 LYS 6 6 PHE 7 7 PHE 8 8 LYS 9 9 LYS 10 10 VAL 11 11 LYS 12 12 LYS 13 13 SER 14 14 VAL 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-Nt '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-Nt '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-Nt 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-Nt 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 in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 298K' loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H COSY' '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 Crotalicidin-Nt _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 0.01 1 2 1 1 LYS HB2 H 1.87 0.01 2 3 1 1 LYS HB3 H 1.87 0.01 2 4 1 1 LYS HD2 H 1.68 0.01 2 5 1 1 LYS HD3 H 1.68 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 1.43 0.01 2 9 1 1 LYS HG3 H 1.43 0.01 2 10 1 1 LYS CA C 55.4 0.1 1 11 1 1 LYS CD C 28.8 0.1 1 12 1 1 LYS CE C 41.5 0.1 1 13 2 2 ARG H H 8.87 0.01 1 14 2 2 ARG HA H 4.31 0.01 1 15 2 2 ARG HB2 H 1.68 0.01 2 16 2 2 ARG HB3 H 1.68 0.01 2 17 2 2 ARG HD2 H 3.11 0.01 2 18 2 2 ARG HD3 H 3.11 0.01 2 19 2 2 ARG HE H 7.34 0.01 1 20 2 2 ARG HG2 H 1.47 0.01 2 21 2 2 ARG HG3 H 1.56 0.01 2 22 2 2 ARG CB C 30.5 0.1 1 23 2 2 ARG CD C 43 0.1 1 24 2 2 ARG CG C 26.6 0.1 1 25 3 3 PHE H H 8.59 0.01 1 26 3 3 PHE HA H 4.52 0.01 1 27 3 3 PHE HB2 H 3.13 0.01 2 28 3 3 PHE HB3 H 3.13 0.01 2 29 3 3 PHE HD1 H 7.24 0.01 3 30 3 3 PHE HD2 H 7.24 0.01 3 31 3 3 PHE CB C 38.8 0.1 1 32 4 4 LYS H H 8.25 0.01 1 33 4 4 LYS HA H 4.09 0.01 1 34 4 4 LYS HB2 H 1.79 0.01 2 35 4 4 LYS HB3 H 1.79 0.01 2 36 4 4 LYS HD2 H 1.7 0.01 2 37 4 4 LYS HD3 H 1.7 0.01 2 38 4 4 LYS HE2 H 2.93 0.01 2 39 4 4 LYS HE3 H 2.93 0.01 2 40 4 4 LYS HG2 H 1.39 0.01 2 41 4 4 LYS HG3 H 1.45 0.01 2 42 4 4 LYS CD C 28.6 0.1 1 43 4 4 LYS CE C 41.5 0.1 1 44 4 4 LYS CG C 23.8 0.1 1 45 5 5 LYS H H 8.23 0.01 1 46 5 5 LYS HA H 4.09 0.01 1 47 5 5 LYS HB2 H 1.75 0.01 2 48 5 5 LYS HB3 H 1.75 0.01 2 49 5 5 LYS HD2 H 1.68 0.01 2 50 5 5 LYS HD3 H 1.68 0.01 2 51 5 5 LYS HE2 H 2.94 0.01 2 52 5 5 LYS HE3 H 2.94 0.01 2 53 5 5 LYS HG2 H 1.28 0.01 2 54 5 5 LYS HG3 H 1.36 0.01 2 55 5 5 LYS CD C 28.8 0.1 1 56 5 5 LYS CE C 41.6 0.1 1 57 5 5 LYS CG C 24.5 0.1 1 58 6 6 PHE H H 8.11 0.01 1 59 6 6 PHE HA H 4.43 0.01 1 60 6 6 PHE HB2 H 3.03 0.01 2 61 6 6 PHE HB3 H 3.1 0.01 2 62 6 6 PHE HD1 H 7.12 0.01 3 63 6 6 PHE HD2 H 7.12 0.01 3 64 6 6 PHE HE1 H 7.24 0.01 3 65 6 6 PHE HE2 H 7.24 0.01 3 66 6 6 PHE HZ H 7.2 0.01 1 67 6 6 PHE CB C 38.9 0.1 1 68 7 7 PHE H H 8.34 0.01 1 69 7 7 PHE HA H 4.31 0.01 1 70 7 7 PHE HB2 H 3.02 0.01 2 71 7 7 PHE HB3 H 3.12 0.01 2 72 7 7 PHE HD1 H 7.24 0.01 3 73 7 7 PHE HD2 H 7.24 0.01 3 74 7 7 PHE HE1 H 7.32 0.01 3 75 7 7 PHE HE2 H 7.32 0.01 3 76 7 7 PHE CB C 39.1 0.1 1 77 8 8 LYS H H 8.12 0.01 1 78 8 8 LYS HA H 4.02 0.01 1 79 8 8 LYS HB2 H 1.81 0.01 2 80 8 8 LYS HB3 H 1.81 0.01 2 81 8 8 LYS HE2 H 2.98 0.01 2 82 8 8 LYS HE3 H 2.98 0.01 2 83 8 8 LYS HG2 H 1.4 0.01 2 84 8 8 LYS HG3 H 1.54 0.01 2 85 8 8 LYS CG C 24.6 0.1 1 86 9 9 LYS H H 7.98 0.01 1 87 9 9 LYS HA H 4.18 0.01 1 88 9 9 LYS HB2 H 1.85 0.01 2 89 9 9 LYS HB3 H 1.85 0.01 2 90 9 9 LYS HD2 H 1.69 0.01 2 91 9 9 LYS HD3 H 1.69 0.01 2 92 9 9 LYS HG2 H 1.4 0.01 2 93 9 9 LYS HG3 H 1.48 0.01 2 94 10 10 VAL H H 8.14 0.01 1 95 10 10 VAL HA H 3.8 0.01 1 96 10 10 VAL HB H 2.01 0.01 1 97 10 10 VAL HG1 H 0.86 0.01 2 98 10 10 VAL HG2 H 0.79 0.01 2 99 10 10 VAL CB C 31.9 0.1 1 100 10 10 VAL CG1 C 21 0.1 1 101 10 10 VAL CG2 C 21.1 0.1 1 102 11 11 LYS H H 8.31 0.01 1 103 11 11 LYS HA H 4.04 0.01 1 104 11 11 LYS HB2 H 1.79 0.01 2 105 11 11 LYS HB3 H 1.69 0.01 2 106 11 11 LYS HD2 H 1.66 0.01 2 107 11 11 LYS HD3 H 1.66 0.01 2 108 11 11 LYS HE2 H 2.92 0.01 2 109 11 11 LYS HE3 H 2.92 0.01 2 110 11 11 LYS HG2 H 1.37 0.01 2 111 11 11 LYS HG3 H 1.37 0.01 2 112 11 11 LYS CB C 32.3 0.1 1 113 11 11 LYS CD C 28.8 0.1 1 114 11 11 LYS CE C 41.5 0.1 1 115 11 11 LYS CG C 23.6 0.1 1 116 12 12 LYS H H 8.08 0.01 1 117 12 12 LYS HA H 4.2 0.01 1 118 12 12 LYS HB2 H 1.85 0.01 2 119 12 12 LYS HB3 H 1.85 0.01 2 120 12 12 LYS HD2 H 1.68 0.01 2 121 12 12 LYS HD3 H 1.68 0.01 2 122 12 12 LYS HE2 H 2.96 0.01 2 123 12 12 LYS HE3 H 2.96 0.01 2 124 12 12 LYS HG2 H 1.47 0.01 2 125 12 12 LYS HG3 H 1.47 0.01 2 126 12 12 LYS CD C 28.6 0.1 1 127 12 12 LYS CE C 41.4 0.1 1 128 12 12 LYS CG C 24.4 0.1 1 129 13 13 SER H H 8.14 0.01 1 130 13 13 SER HA H 4.4 0.01 1 131 13 13 SER HB2 H 3.88 0.01 2 132 13 13 SER HB3 H 3.88 0.01 2 133 13 13 SER CB C 63.4 0.1 1 134 14 14 VAL H H 7.96 0.01 1 135 14 14 VAL HA H 4.1 0.01 1 136 14 14 VAL HB H 2.13 0.01 1 137 14 14 VAL HG1 H 0.96 0.01 2 138 14 14 VAL HG2 H 0.96 0.01 2 139 14 14 VAL CA C 61.9 0.1 1 140 14 14 VAL CB C 32 0.1 1 141 14 14 VAL CG1 C 20 0.1 1 142 14 14 VAL CG2 C 20.9 0.1 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts in 30 mM DPC-d38 in D2O 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_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Crotalicidin-Nt _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 1.9 0.01 2 3 1 1 LYS HB3 H 1.9 0.01 2 4 1 1 LYS HD2 H 1.65 0.01 2 5 1 1 LYS HD3 H 1.65 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 1.46 0.01 2 9 1 1 LYS HG3 H 1.46 0.01 2 10 1 1 LYS CA C 55.3 0.1 1 11 1 1 LYS CB C 32.5 0.1 1 12 1 1 LYS CD C 28.7 0.1 1 13 1 1 LYS CE C 41.3 0.1 1 14 1 1 LYS CG C 23.9 0.1 1 15 2 2 ARG HA H 4.3 0.01 1 16 2 2 ARG HB2 H 1.66 0.01 2 17 2 2 ARG HB3 H 1.66 0.01 2 18 2 2 ARG HD2 H 3.09 0.01 2 19 2 2 ARG HD3 H 3.09 0.01 2 20 2 2 ARG HG2 H 1.46 0.01 2 21 2 2 ARG HG3 H 1.54 0.01 2 22 2 2 ARG CA C 56.3 0.1 1 23 2 2 ARG CB C 30.4 0.1 1 24 2 2 ARG CD C 42.9 0.1 1 25 2 2 ARG CG C 26.6 0.1 1 26 3 3 PHE HA H 4.5 0.01 1 27 3 3 PHE HB2 H 3.15 0.01 2 28 3 3 PHE HB3 H 3.15 0.01 2 29 3 3 PHE HD1 H 7.24 0.01 3 30 3 3 PHE HD2 H 7.24 0.01 3 31 3 3 PHE HE1 H 7.27 0.01 3 32 3 3 PHE HE2 H 7.27 0.01 3 33 3 3 PHE CA C 58.8 0.1 1 34 3 3 PHE CB C 38.5 0.1 1 35 3 3 PHE CD1 C 131.9 0.1 1 36 3 3 PHE CE1 C 131.4 0.1 1 37 4 4 LYS HA H 4.06 0.01 1 38 4 4 LYS HB2 H 1.82 0.01 2 39 4 4 LYS HB3 H 1.82 0.01 2 40 4 4 LYS HD2 H 1.7 0.01 2 41 4 4 LYS HD3 H 1.7 0.01 2 42 4 4 LYS HG2 H 1.38 0.01 2 43 4 4 LYS HG3 H 1.48 0.01 2 44 4 4 LYS CA C 57.8 0.1 1 45 4 4 LYS CB C 32.5 0.1 1 46 4 4 LYS CD C 28.6 0.1 1 47 4 4 LYS CG C 24.8 0.1 1 48 5 5 LYS HA H 4.08 0.01 1 49 5 5 LYS HB2 H 1.78 0.01 2 50 5 5 LYS HB3 H 1.78 0.01 2 51 5 5 LYS HD2 H 1.68 0.01 2 52 5 5 LYS HD3 H 1.68 0.01 2 53 5 5 LYS HE2 H 2.93 0.01 2 54 5 5 LYS HE3 H 2.93 0.01 2 55 5 5 LYS HG2 H 1.29 0.01 2 56 5 5 LYS HG3 H 1.37 0.01 2 57 5 5 LYS CA C 57.7 0.1 1 58 5 5 LYS CB C 32 0.1 1 59 5 5 LYS CG C 24.6 0.1 1 60 6 6 PHE HA H 4.4 0.01 1 61 6 6 PHE HB2 H 3.04 0.01 2 62 6 6 PHE HB3 H 3.15 0.01 2 63 6 6 PHE HD1 H 7.1 0.01 3 64 6 6 PHE HD2 H 7.1 0.01 3 65 6 6 PHE HE1 H 7.22 0.01 3 66 6 6 PHE HE2 H 7.22 0.01 3 67 6 6 PHE HZ H 7.18 0.01 1 68 6 6 PHE CA C 59.1 0.1 1 69 6 6 PHE CB C 38.7 0.1 1 70 6 6 PHE CD1 C 131.9 0.1 1 71 6 6 PHE CE1 C 131.4 0.1 1 72 6 6 PHE CZ C 129.7 0.1 1 73 7 7 PHE HA H 4.26 0.01 1 74 7 7 PHE HB2 H 3.05 0.01 2 75 7 7 PHE HB3 H 3.15 0.01 2 76 7 7 PHE HD1 H 7.24 0.01 3 77 7 7 PHE HD2 H 7.24 0.01 3 78 7 7 PHE HE1 H 7.32 0.01 3 79 7 7 PHE HE2 H 7.32 0.01 3 80 7 7 PHE HZ H 7.26 0.01 1 81 7 7 PHE CA C 59.1 0.1 1 82 7 7 PHE CB C 38.8 0.1 1 83 7 7 PHE CD1 C 132 0.1 1 84 7 7 PHE CE1 C 131.4 0.1 1 85 7 7 PHE CZ C 129.8 0.1 1 86 8 8 LYS HA H 3.99 0.01 1 87 8 8 LYS HB2 H 1.84 0.01 2 88 8 8 LYS HB3 H 1.84 0.01 2 89 8 8 LYS HE2 H 2.98 0.01 2 90 8 8 LYS HE3 H 2.98 0.01 2 91 8 8 LYS HG2 H 1.43 0.01 2 92 8 8 LYS HG3 H 1.58 0.01 2 93 8 8 LYS CA C 57.9 0.1 1 94 8 8 LYS CB C 32.2 0.1 1 95 8 8 LYS CG C 24.8 0.1 1 96 9 9 LYS HA H 4.16 0.01 1 97 9 9 LYS HB2 H 1.87 0.01 2 98 9 9 LYS HB3 H 1.87 0.01 2 99 9 9 LYS HD2 H 1.7 0.01 2 100 9 9 LYS HD3 H 1.7 0.01 2 101 9 9 LYS HE2 H 2.94 0.01 2 102 9 9 LYS HE3 H 2.94 0.01 2 103 9 9 LYS HG2 H 1.4 0.01 2 104 9 9 LYS HG3 H 1.49 0.01 2 105 9 9 LYS CA C 57.3 0.1 1 106 9 9 LYS CB C 32 0.1 1 107 9 9 LYS CG C 24.6 0.1 1 108 10 10 VAL HA H 3.73 0.01 1 109 10 10 VAL HB H 2.01 0.01 1 110 10 10 VAL HG1 H 0.85 0.01 2 111 10 10 VAL HG2 H 0.76 0.01 2 112 10 10 VAL CB C 31.6 0.1 1 113 10 10 VAL CG1 C 21.1 0.1 1 114 10 10 VAL CG2 C 21.4 0.1 1 115 11 11 LYS HA H 3.98 0.01 1 116 11 11 LYS HB2 H 1.79 0.01 2 117 11 11 LYS HB3 H 1.67 0.01 2 118 11 11 LYS HE2 H 2.91 0.01 2 119 11 11 LYS HE3 H 2.91 0.01 2 120 11 11 LYS HG2 H 1.36 0.01 2 121 11 11 LYS HG3 H 1.36 0.01 2 122 11 11 LYS CA C 57.8 0.1 1 123 11 11 LYS CB C 32.1 0.1 1 124 11 11 LYS CE C 41.2 0.1 1 125 11 11 LYS CG C 23.6 0.1 1 126 12 12 LYS HA H 4.17 0.01 1 127 12 12 LYS HB2 H 1.86 0.01 2 128 12 12 LYS HB3 H 1.86 0.01 2 129 12 12 LYS HD2 H 1.69 0.01 2 130 12 12 LYS HD3 H 1.69 0.01 2 131 12 12 LYS HE2 H 2.97 0.01 2 132 12 12 LYS HE3 H 2.97 0.01 2 133 12 12 LYS HG2 H 1.48 0.01 2 134 12 12 LYS HG3 H 1.48 0.01 2 135 12 12 LYS CA C 56.9 0.1 1 136 12 12 LYS CB C 32.5 0.1 1 137 12 12 LYS CG C 24.3 0.1 1 138 13 13 SER HA H 4.38 0.01 1 139 13 13 SER HB2 H 3.86 0.01 2 140 13 13 SER HB3 H 3.9 0.01 2 141 13 13 SER CA C 59.7 0.1 1 142 13 13 SER CB C 63.2 0.1 1 143 14 14 VAL HA H 4.09 0.01 1 144 14 14 VAL HB H 2.15 0.01 1 145 14 14 VAL HG1 H 0.96 0.01 2 146 14 14 VAL HG2 H 0.96 0.01 2 147 14 14 VAL CA C 61.9 0.1 1 148 14 14 VAL CB C 31.9 0.1 1 149 14 14 VAL CG1 C 20.1 0.1 1 150 14 14 VAL CG2 C 21 0.1 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 308K' loop_ _Software_label $SPARKY $TOPSPIN stop_ loop_ _Experiment_label '2D 1H-1H COSY' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Crotalicidin-Nt _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 4.00 0.01 1 2 1 1 LYS HB2 H 1.86 0.01 2 3 1 1 LYS HB3 H 1.86 0.01 2 4 1 1 LYS HG2 H 1.42 0.01 2 5 1 1 LYS HG3 H 1.42 0.01 2 6 2 2 ARG HA H 4.32 0.01 1 7 2 2 ARG HB2 H 1.69 0.01 2 8 2 2 ARG HB3 H 1.69 0.01 2 9 2 2 ARG HD2 H 3.12 0.01 2 10 2 2 ARG HD3 H 3.12 0.01 2 11 2 2 ARG HE H 7.29 0.01 1 12 2 2 ARG HG2 H 1.49 0.01 2 13 2 2 ARG HG3 H 1.57 0.01 2 14 3 3 PHE H H 8.51 0.01 1 15 3 3 PHE HA H 4.54 0.01 1 16 3 3 PHE HB2 H 3.12 0.01 2 17 3 3 PHE HB3 H 3.12 0.01 2 18 3 3 PHE HD1 H 7.24 0.01 3 19 3 3 PHE HD2 H 7.24 0.01 3 20 4 4 LYS H H 8.19 0.01 1 21 4 4 LYS HA H 4.11 0.01 1 22 4 4 LYS HB2 H 1.78 0.01 2 23 4 4 LYS HB3 H 1.78 0.01 2 24 4 4 LYS HD2 H 1.70 0.01 2 25 4 4 LYS HD3 H 1.70 0.01 2 26 4 4 LYS HG2 H 1.36 0.01 2 27 4 4 LYS HG3 H 1.44 0.01 2 28 5 5 LYS H H 8.15 0.01 1 29 5 5 LYS HA H 4.11 0.01 1 30 5 5 LYS HB2 H 1.73 0.01 2 31 5 5 LYS HB3 H 1.73 0.01 2 32 5 5 LYS HG2 H 1.28 0.01 2 33 5 5 LYS HG3 H 1.35 0.01 2 34 6 6 PHE H H 8.05 0.01 1 35 6 6 PHE HA H 4.44 0.01 1 36 6 6 PHE HB2 H 3.03 0.01 2 37 6 6 PHE HB3 H 3.08 0.01 2 38 6 6 PHE HD1 H 7.12 0.01 3 39 6 6 PHE HD2 H 7.12 0.01 3 40 7 7 PHE H H 8.24 0.01 1 41 7 7 PHE HA H 4.35 0.01 1 42 7 7 PHE HB2 H 3.02 0.01 2 43 7 7 PHE HB3 H 3.12 0.01 2 44 7 7 PHE HD1 H 7.24 0.01 3 45 7 7 PHE HD2 H 7.24 0.01 3 46 8 8 LYS H H 8.07 0.01 1 47 8 8 LYS HA H 4.06 0.01 1 48 8 8 LYS HB2 H 1.81 0.01 2 49 8 8 LYS HB3 H 1.81 0.01 2 50 8 8 LYS HD2 H 1.69 0.01 2 51 8 8 LYS HD3 H 1.69 0.01 2 52 8 8 LYS HG2 H 1.40 0.01 2 53 8 8 LYS HG3 H 1.51 0.01 2 54 9 9 LYS H H 7.97 0.01 1 55 9 9 LYS HA H 4.20 0.01 1 56 9 9 LYS HB2 H 1.83 0.01 2 57 9 9 LYS HB3 H 1.83 0.01 2 58 9 9 LYS HD2 H 1.70 0.01 2 59 9 9 LYS HD3 H 1.70 0.01 2 60 9 9 LYS HG2 H 1.41 0.01 2 61 9 9 LYS HG3 H 1.48 0.01 2 62 10 10 VAL H H 8.07 0.01 1 63 10 10 VAL HA H 3.85 0.01 1 64 10 10 VAL HB H 2.02 0.01 1 65 10 10 VAL HG1 H 0.86 0.01 2 66 10 10 VAL HG2 H 0.81 0.01 2 67 11 11 LYS H H 8.25 0.01 1 68 11 11 LYS HA H 4.09 0.01 1 69 11 11 LYS HB2 H 1.80 0.01 2 70 11 11 LYS HB3 H 1.69 0.01 2 71 11 11 LYS HG2 H 1.39 0.01 2 72 11 11 LYS HG3 H 1.39 0.01 2 73 12 12 LYS H H 8.05 0.01 1 74 12 12 LYS HA H 4.23 0.01 1 75 12 12 LYS HB2 H 1.84 0.01 2 76 12 12 LYS HB3 H 1.84 0.01 2 77 12 12 LYS HG2 H 1.47 0.01 2 78 12 12 LYS HG3 H 1.47 0.01 2 79 13 13 SER H H 8.12 0.01 1 80 13 13 SER HA H 4.42 0.01 1 81 13 13 SER HB2 H 3.87 0.01 2 82 13 13 SER HB3 H 3.87 0.01 2 83 14 14 VAL H H 7.93 0.01 1 84 14 14 VAL HA H 4.12 0.01 1 85 14 14 VAL HB H 2.13 0.01 1 stop_ save_ save_assigned_chem_shift_list_4 _Saveframe_category assigned_chemical_shifts _Details 'Chemical shifts in 30 mM DPC-d38 in D2O 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_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Crotalicidin-Nt _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 1.89 0.01 2 3 1 1 LYS HB3 H 1.89 0.01 2 4 1 1 LYS HD2 H 1.65 0.01 2 5 1 1 LYS HD3 H 1.65 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 1.45 0.01 2 9 1 1 LYS HG3 H 1.45 0.01 2 10 1 1 LYS CA C 55.3 0.1 1 11 1 1 LYS CB C 32.6 0.1 1 12 1 1 LYS CD C 28.6 0.1 1 13 1 1 LYS CE C 41.3 0.1 1 14 1 1 LYS CG C 23.8 0.1 1 15 2 2 ARG HA H 4.31 0.01 1 16 2 2 ARG HB2 H 1.67 0.01 2 17 2 2 ARG HB3 H 1.67 0.01 2 18 2 2 ARG HD2 H 3.1 0.01 2 19 2 2 ARG HD3 H 3.1 0.01 2 20 2 2 ARG HG2 H 1.47 0.01 2 21 2 2 ARG HG3 H 1.55 0.01 2 22 2 2 ARG CA C 56.3 0.1 1 23 2 2 ARG CB C 30.5 0.1 1 24 2 2 ARG CD C 42.9 0.1 1 25 2 2 ARG CG C 26.6 0.1 1 26 3 3 PHE HA H 4.51 0.01 1 27 3 3 PHE HB2 H 3.15 0.01 2 28 3 3 PHE HB3 H 3.15 0.01 2 29 3 3 PHE HD1 H 7.24 0.01 3 30 3 3 PHE HD2 H 7.24 0.01 3 31 3 3 PHE HE1 H 7.27 0.01 3 32 3 3 PHE HE2 H 7.27 0.01 3 33 3 3 PHE CA C 58.5 0.1 1 34 3 3 PHE CB C 38.6 0.1 1 35 3 3 PHE CD1 C 131.6 0.1 1 36 3 3 PHE CE1 C 131.2 0.1 1 37 4 4 LYS HA H 4.07 0.01 1 38 4 4 LYS HB2 H 1.8 0.01 2 39 4 4 LYS HB3 H 1.8 0.01 2 40 4 4 LYS HD2 H 1.7 0.01 2 41 4 4 LYS HD3 H 1.7 0.01 2 42 4 4 LYS HG2 H 1.37 0.01 2 43 4 4 LYS HG3 H 1.46 0.01 2 44 4 4 LYS CB C 32.5 0.1 1 45 4 4 LYS CD C 28.6 0.1 1 46 4 4 LYS CG C 24.7 0.1 1 47 5 5 LYS HA H 4.09 0.01 1 48 5 5 LYS HB2 H 1.75 0.01 2 49 5 5 LYS HB3 H 1.75 0.01 2 50 5 5 LYS HD2 H 1.67 0.01 2 51 5 5 LYS HD3 H 1.67 0.01 2 52 5 5 LYS HE2 H 2.92 0.01 2 53 5 5 LYS HE3 H 2.92 0.01 2 54 5 5 LYS HG2 H 1.28 0.01 2 55 5 5 LYS HG3 H 1.36 0.01 2 56 5 5 LYS CB C 32.1 0.1 1 57 5 5 LYS CG C 24.5 0.1 1 58 6 6 PHE HA H 4.41 0.01 1 59 6 6 PHE HB2 H 3.03 0.01 2 60 6 6 PHE HB3 H 3.1 0.01 2 61 6 6 PHE HD1 H 7.1 0.01 3 62 6 6 PHE HD2 H 7.1 0.01 3 63 6 6 PHE HE1 H 7.22 0.01 3 64 6 6 PHE HE2 H 7.22 0.01 3 65 6 6 PHE HZ H 7.19 0.01 1 66 6 6 PHE CA C 58.9 0.1 1 67 6 6 PHE CB C 39 0.1 1 68 6 6 PHE CD1 C 131.4 0.1 1 69 6 6 PHE CE1 C 130.8 0.1 1 70 6 6 PHE CZ C 129.5 0.1 1 71 7 7 PHE HA H 4.29 0.01 1 72 7 7 PHE HB2 H 3.04 0.01 2 73 7 7 PHE HB3 H 3.14 0.01 2 74 7 7 PHE HD1 H 7.24 0.01 3 75 7 7 PHE HD2 H 7.24 0.01 3 76 7 7 PHE HE1 H 7.31 0.01 3 77 7 7 PHE HE2 H 7.31 0.01 3 78 7 7 PHE HZ H 7.25 0.01 1 79 7 7 PHE CA C 58.9 0.1 1 80 7 7 PHE CB C 38.7 0.1 1 81 7 7 PHE CD1 C 131.5 0.1 1 82 7 7 PHE CE1 C 130.9 0.1 1 83 7 7 PHE CZ C 129.6 0.1 1 84 8 8 LYS HA H 4.02 0.01 1 85 8 8 LYS HB2 H 1.82 0.01 2 86 8 8 LYS HB3 H 1.82 0.01 2 87 8 8 LYS HE2 H 2.98 0.01 2 88 8 8 LYS HE3 H 2.98 0.01 2 89 8 8 LYS HG2 H 1.41 0.01 2 90 8 8 LYS HG3 H 1.55 0.01 2 91 8 8 LYS CB C 32.2 0.1 1 92 8 8 LYS CG C 24.7 0.1 1 93 9 9 LYS HA H 4.17 0.01 1 94 9 9 LYS HB2 H 1.86 0.01 2 95 9 9 LYS HB3 H 1.86 0.01 2 96 9 9 LYS HD2 H 1.69 0.01 2 97 9 9 LYS HD3 H 1.69 0.01 2 98 9 9 LYS HE2 H 2.96 0.01 2 99 9 9 LYS HE3 H 2.96 0.01 2 100 9 9 LYS HG2 H 1.41 0.01 2 101 9 9 LYS HG3 H 1.48 0.01 2 102 9 9 LYS CB C 32.1 0.1 1 103 9 9 LYS CG C 24.6 0.1 1 104 10 10 VAL HA H 3.78 0.01 1 105 10 10 VAL HB H 2.02 0.01 1 106 10 10 VAL HG1 H 0.85 0.01 2 107 10 10 VAL HG2 H 0.78 0.01 2 108 10 10 VAL CA C 63.8 0.1 1 109 10 10 VAL CB C 31.7 0.1 1 110 10 10 VAL CG1 C 21 0.1 1 111 10 10 VAL CG2 C 21.2 0.1 1 112 11 11 LYS HA H 4.02 0.01 1 113 11 11 LYS HB2 H 1.8 0.01 2 114 11 11 LYS HB3 H 1.68 0.01 2 115 11 11 LYS HE2 H 2.93 0.01 2 116 11 11 LYS HE3 H 2.93 0.01 2 117 11 11 LYS HG2 H 1.37 0.01 2 118 11 11 LYS HG3 H 1.37 0.01 2 119 11 11 LYS CB C 32.2 0.1 1 120 11 11 LYS CE C 41.3 0.1 1 121 11 11 LYS CG C 23.6 0.1 1 122 12 12 LYS HA H 4.2 0.01 1 123 12 12 LYS HB2 H 1.85 0.01 2 124 12 12 LYS HB3 H 1.85 0.01 2 125 12 12 LYS HD2 H 1.68 0.01 2 126 12 12 LYS HD3 H 1.68 0.01 2 127 12 12 LYS HG2 H 1.47 0.01 2 128 12 12 LYS HG3 H 1.47 0.01 2 129 12 12 LYS CB C 32.5 0.1 1 130 12 12 LYS CG C 24.3 0.1 1 131 13 13 SER HA H 4.4 0.01 1 132 13 13 SER HB2 H 3.87 0.01 2 133 13 13 SER HB3 H 3.87 0.01 2 134 13 13 SER CA C 59.4 0.1 1 135 13 13 SER CB C 63.3 0.1 1 136 14 14 VAL HA H 4.11 0.01 1 137 14 14 VAL HB H 2.13 0.01 1 138 14 14 VAL HG1 H 0.95 0.01 2 139 14 14 VAL HG2 H 0.95 0.01 2 140 14 14 VAL CA C 61.8 0.1 1 141 14 14 VAL CB C 32 0.1 1 142 14 14 VAL CG1 C 20 0.1 1 143 14 14 VAL CG2 C 20.9 0.1 1 stop_ save_