data_25363 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shift assignments and structure calculation for crotalicidin in DPC micelles ; _BMRB_accession_number 25363 _BMRB_flat_file_name bmr25363.str _Entry_type original _Submission_date 2014-11-24 _Accession_date 2014-11-24 _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" 513 "13C chemical shifts" 196 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-02-19 update BMRB 'update entry citation' 2015-11-02 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25366 'crotalicidin Nt' 25370 'Crotalicidin Ct' stop_ _Original_release_date 2015-11-02 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 'de la Torre' Beatriz G . 3 Perez-Peinado Clara . . 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 . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'crotalicidin in DPC micelles' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label crotalicidin $crotalicidin 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 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common crotalicidin _Molecular_mass 4167.471 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; KRFKKFFKKVKKSVKKRLKK IFKKPMVIGVTIPF ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 ARG 3 PHE 4 LYS 5 LYS 6 PHE 7 PHE 8 LYS 9 LYS 10 VAL 11 LYS 12 LYS 13 SER 14 VAL 15 LYS 16 LYS 17 ARG 18 LEU 19 LYS 20 LYS 21 ILE 22 PHE 23 LYS 24 LYS 25 PRO 26 MET 27 VAL 28 ILE 29 GLY 30 VAL 31 THR 32 ILE 33 PRO 34 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 '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 '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 1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $crotalicidin 1 mM 'natural abundance' DPC 30 mM '[U-98% 2H]' DSS 0.1 mM 'natural abundance' 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_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details '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 _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 4.03 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 HE2 H 3.02 0.01 2 5 1 1 LYS HE3 H 3.02 0.01 2 6 1 1 LYS CA C 55.4 0.1 1 7 2 2 ARG H H 8.96 0.01 1 8 2 2 ARG HA H 4.32 0.01 1 9 2 2 ARG HB2 H 1.71 0.01 2 10 2 2 ARG HB3 H 1.71 0.01 2 11 2 2 ARG HG2 H 1.45 0.01 2 12 2 2 ARG HG3 H 1.53 0.01 2 13 2 2 ARG HD2 H 3.10 0.01 2 14 2 2 ARG HD3 H 3.10 0.01 2 15 2 2 ARG HE H 7.42 0.01 1 16 2 2 ARG CA C 56.6 0.1 1 17 2 2 ARG CB C 30.3 0.1 1 18 2 2 ARG CG C 26.4 0.1 1 19 2 2 ARG CD C 42.9 0.1 1 20 3 3 PHE H H 8.64 0.01 1 21 3 3 PHE HA H 4.50 0.01 1 22 3 3 PHE HB2 H 3.20 0.01 2 23 3 3 PHE HB3 H 3.20 0.01 2 24 3 3 PHE HD1 H 7.24 0.01 3 25 3 3 PHE HD2 H 7.24 0.01 3 26 3 3 PHE HE1 H 7.33 0.01 3 27 3 3 PHE HE2 H 7.33 0.01 3 28 3 3 PHE CA C 59.5 0.1 1 29 3 3 PHE CD1 C 132.0 0.1 1 30 3 3 PHE CE1 C 131.3 0.1 1 31 4 4 LYS H H 8.27 0.01 1 32 4 4 LYS HA H 3.98 0.01 1 33 4 4 LYS HB2 H 1.78 0.01 2 34 4 4 LYS HB3 H 1.91 0.01 2 35 4 4 LYS HG2 H 1.44 0.01 2 36 4 4 LYS HG3 H 1.57 0.01 2 37 4 4 LYS CA C 59.6 0.1 1 38 5 5 LYS H H 8.23 0.01 1 39 5 5 LYS HA H 4.05 0.01 1 40 5 5 LYS HB2 H 1.85 0.01 2 41 5 5 LYS HB3 H 1.85 0.01 2 42 5 5 LYS HG2 H 1.35 0.01 2 43 5 5 LYS HG3 H 1.45 0.01 2 44 5 5 LYS HD2 H 1.69 0.01 2 45 5 5 LYS HD3 H 1.69 0.01 2 46 5 5 LYS HE2 H 2.96 0.01 2 47 5 5 LYS HE3 H 2.96 0.01 2 48 5 5 LYS CA C 58.8 0.1 1 49 6 6 PHE H H 8.04 0.01 1 50 6 6 PHE HA H 4.35 0.01 1 51 6 6 PHE HB2 H 3.08 0.01 2 52 6 6 PHE HB3 H 3.29 0.01 2 53 6 6 PHE HD1 H 7.11 0.01 3 54 6 6 PHE HD2 H 7.11 0.01 3 55 6 6 PHE HE1 H 7.23 0.01 3 56 6 6 PHE HE2 H 7.23 0.01 3 57 6 6 PHE HZ H 7.18 0.01 1 58 6 6 PHE CD2 C 132.0 0.1 1 59 6 6 PHE CE2 C 131.2 0.1 1 60 6 6 PHE CZ C 129.6 0.1 1 61 7 7 PHE H H 8.59 0.01 1 62 7 7 PHE HA H 4.13 0.01 1 63 7 7 PHE HB2 H 3.14 0.01 2 64 7 7 PHE HB3 H 3.19 0.01 2 65 7 7 PHE HD1 H 7.25 0.01 3 66 7 7 PHE HD2 H 7.25 0.01 3 67 7 7 PHE HE1 H 7.33 0.01 3 68 7 7 PHE HE2 H 7.33 0.01 3 69 7 7 PHE HZ H 7.22 0.01 1 70 7 7 PHE CA C 60.3 0.1 1 71 7 7 PHE CD2 C 132.2 0.1 1 72 7 7 PHE CE2 C 131.3 0.1 1 73 7 7 PHE CZ C 129.6 0.1 1 74 8 8 LYS H H 8.12 0.01 1 75 8 8 LYS HA H 3.85 0.01 1 76 8 8 LYS HB2 H 1.94 0.01 2 77 8 8 LYS HB3 H 1.94 0.01 2 78 8 8 LYS HG2 H 1.49 0.01 2 79 8 8 LYS HG3 H 1.49 0.01 2 80 8 8 LYS HD2 H 1.67 0.01 2 81 8 8 LYS HD3 H 1.73 0.01 2 82 8 8 LYS HE2 H 3.01 0.01 2 83 8 8 LYS HE3 H 3.01 0.01 2 84 8 8 LYS CA C 59.4 0.1 1 85 9 9 LYS H H 7.62 0.01 1 86 9 9 LYS HA H 4.09 0.01 1 87 9 9 LYS HB2 H 1.95 0.01 2 88 9 9 LYS HB3 H 1.95 0.01 2 89 9 9 LYS HG2 H 1.42 0.01 2 90 9 9 LYS HG3 H 1.56 0.01 2 91 9 9 LYS HD2 H 1.72 0.01 2 92 9 9 LYS HD3 H 1.72 0.01 2 93 9 9 LYS HE2 H 2.95 0.01 2 94 9 9 LYS HE3 H 2.95 0.01 2 95 9 9 LYS CA C 58.4 0.1 1 96 10 10 VAL H H 7.96 0.01 1 97 10 10 VAL HA H 3.74 0.01 1 98 10 10 VAL HB H 2.06 0.01 1 99 10 10 VAL HG1 H 0.80 0.01 2 100 10 10 VAL HG2 H 0.69 0.01 2 101 10 10 VAL CA C 64.5 0.1 1 102 10 10 VAL CB C 31.3 0.1 1 103 10 10 VAL CG1 C 21.0 0.1 1 104 10 10 VAL CG2 C 21.5 0.1 1 105 11 11 LYS H H 8.24 0.01 1 106 11 11 LYS HA H 3.67 0.01 1 107 11 11 LYS HB2 H 1.74 0.01 2 108 11 11 LYS HB3 H 1.66 0.01 2 109 11 11 LYS HG2 H 1.29 0.01 2 110 11 11 LYS HG3 H 1.33 0.01 2 111 11 11 LYS HD2 H 1.66 0.01 2 112 11 11 LYS HD3 H 1.66 0.01 2 113 11 11 LYS HE2 H 2.81 0.01 2 114 11 11 LYS HE3 H 2.81 0.01 2 115 11 11 LYS CE C 41.0 0.1 1 116 12 12 LYS H H 7.87 0.01 1 117 12 12 LYS HA H 3.98 0.01 1 118 12 12 LYS HB2 H 1.91 0.01 2 119 12 12 LYS HB3 H 1.91 0.01 2 120 12 12 LYS HG2 H 1.45 0.01 2 121 12 12 LYS HG3 H 1.59 0.01 2 122 12 12 LYS HE2 H 2.99 0.01 2 123 12 12 LYS HE3 H 2.99 0.01 2 124 12 12 LYS CA C 59.2 0.1 1 125 13 13 SER H H 7.98 0.01 1 126 13 13 SER HA H 4.25 0.01 1 127 13 13 SER HB2 H 3.94 0.01 2 128 13 13 SER HB3 H 4.00 0.01 2 129 13 13 SER CA C 61.2 0.1 1 130 13 13 SER CB C 62.5 0.1 1 131 14 14 VAL H H 8.46 0.01 1 132 14 14 VAL HA H 3.64 0.01 1 133 14 14 VAL HB H 2.18 0.01 1 134 14 14 VAL HG1 H 0.94 0.01 2 135 14 14 VAL HG2 H 1.04 0.01 2 136 14 14 VAL CA C 66.1 0.1 1 137 14 14 VAL CB C 31.0 0.1 1 138 14 14 VAL CG1 C 21.1 0.1 1 139 14 14 VAL CG2 C 22.9 0.1 1 140 15 15 LYS H H 8.33 0.01 1 141 15 15 LYS HA H 3.83 0.01 1 142 15 15 LYS HB2 H 1.92 0.01 2 143 15 15 LYS HB3 H 1.92 0.01 2 144 15 15 LYS HG2 H 1.37 0.01 2 145 15 15 LYS HG3 H 1.62 0.01 2 146 15 15 LYS HD2 H 1.74 0.01 2 147 15 15 LYS HD3 H 1.74 0.01 2 148 15 15 LYS HE2 H 2.88 0.01 2 149 15 15 LYS HE3 H 2.92 0.01 2 150 15 15 LYS CA C 60.3 0.1 1 151 15 15 LYS CG C 25.5 0.1 1 152 15 15 LYS CE C 41.0 0.1 1 153 16 16 LYS H H 7.76 0.01 1 154 16 16 LYS HA H 4.02 0.01 1 155 16 16 LYS HB2 H 1.95 0.01 2 156 16 16 LYS HB3 H 1.95 0.01 2 157 16 16 LYS HG2 H 1.45 0.01 2 158 16 16 LYS HG3 H 1.60 0.01 2 159 16 16 LYS HD2 H 1.74 0.01 2 160 16 16 LYS HD3 H 1.74 0.01 2 161 16 16 LYS HE2 H 2.99 0.01 2 162 16 16 LYS HE3 H 2.99 0.01 2 163 16 16 LYS CA C 58.9 0.1 1 164 17 17 ARG H H 7.73 0.01 1 165 17 17 ARG HA H 4.21 0.01 1 166 17 17 ARG HB2 H 1.96 0.01 2 167 17 17 ARG HB3 H 1.96 0.01 2 168 17 17 ARG HG2 H 1.78 0.01 2 169 17 17 ARG HG3 H 1.78 0.01 2 170 17 17 ARG HD2 H 3.18 0.01 2 171 17 17 ARG HD3 H 3.24 0.01 2 172 17 17 ARG HE H 7.69 0.01 1 173 17 17 ARG CA C 57.3 0.1 1 174 17 17 ARG CB C 29.6 0.1 1 175 17 17 ARG CG C 27.1 0.1 1 176 17 17 ARG CD C 42.2 0.1 1 177 18 18 LEU H H 8.39 0.01 1 178 18 18 LEU HA H 4.16 0.01 1 179 18 18 LEU HB2 H 1.94 0.01 2 180 18 18 LEU HB3 H 1.56 0.01 2 181 18 18 LEU HG H 1.95 0.01 1 182 18 18 LEU HD1 H 0.91 0.01 2 183 18 18 LEU HD2 H 0.91 0.01 2 184 18 18 LEU CA C 56.8 0.1 1 185 18 18 LEU CD1 C 22.8 0.1 1 186 18 18 LEU CD2 C 25.6 0.1 1 187 19 19 LYS H H 7.93 0.01 1 188 19 19 LYS HA H 4.07 0.01 1 189 19 19 LYS CA C 58.5 0.1 1 190 20 20 LYS H H 7.45 0.01 1 191 20 20 LYS HA H 4.16 0.01 1 192 20 20 LYS HB2 H 1.93 0.01 2 193 20 20 LYS HB3 H 1.93 0.01 2 194 20 20 LYS HG2 H 1.46 0.01 2 195 20 20 LYS HG3 H 1.57 0.01 2 196 20 20 LYS HD2 H 1.73 0.01 2 197 20 20 LYS HD3 H 1.73 0.01 2 198 20 20 LYS HE2 H 2.99 0.01 2 199 20 20 LYS HE3 H 2.99 0.01 2 200 20 20 LYS CA C 57.4 0.1 1 201 21 21 ILE H H 7.60 0.01 1 202 21 21 ILE HA H 3.89 0.01 1 203 21 21 ILE HB H 1.75 0.01 1 204 21 21 ILE HG12 H 1.16 0.01 2 205 21 21 ILE HG13 H 1.56 0.01 2 206 21 21 ILE HG2 H 0.55 0.01 1 207 21 21 ILE HD1 H 0.81 0.01 1 208 21 21 ILE CA C 62.6 0.1 1 209 21 21 ILE CB C 38.3 0.1 1 210 21 21 ILE CG1 C 27.5 0.1 1 211 21 21 ILE CG2 C 16.7 0.1 1 212 21 21 ILE CD1 C 13.3 0.1 1 213 22 22 PHE H H 7.94 0.01 1 214 22 22 PHE HA H 4.63 0.01 1 215 22 22 PHE HB2 H 2.95 0.01 2 216 22 22 PHE HB3 H 3.29 0.01 2 217 22 22 PHE HD1 H 7.39 0.01 3 218 22 22 PHE HD2 H 7.39 0.01 3 219 22 22 PHE HE1 H 7.24 0.01 3 220 22 22 PHE HE2 H 7.24 0.01 3 221 22 22 PHE HZ H 7.13 0.01 1 222 22 22 PHE CA C 57.4 0.1 1 223 22 22 PHE CD2 C 132.3 0.1 1 224 22 22 PHE CZ C 129.2 0.1 1 225 23 23 LYS H H 7.82 0.01 1 226 23 23 LYS HA H 4.28 0.01 1 227 23 23 LYS HB2 H 1.85 0.01 2 228 23 23 LYS HB3 H 1.92 0.01 2 229 23 23 LYS HG2 H 1.47 0.01 2 230 23 23 LYS HG3 H 1.47 0.01 2 231 23 23 LYS HD2 H 1.72 0.01 2 232 23 23 LYS HD3 H 1.72 0.01 2 233 23 23 LYS CA C 56.4 0.1 1 234 24 24 LYS H H 8.03 0.01 1 235 24 24 LYS HA H 4.62 0.01 1 236 24 24 LYS HB2 H 1.78 0.01 2 237 24 24 LYS HB3 H 1.90 0.01 2 238 24 24 LYS HG2 H 1.48 0.01 2 239 24 24 LYS HG3 H 1.48 0.01 2 240 24 24 LYS HD2 H 1.74 0.01 2 241 24 24 LYS HD3 H 1.74 0.01 2 242 24 24 LYS HE2 H 3.01 0.01 2 243 24 24 LYS HE3 H 3.01 0.01 2 244 24 24 LYS CA C 53.7 0.1 1 245 25 25 PRO HA H 4.41 0.01 1 246 25 25 PRO HB2 H 1.90 0.01 2 247 25 25 PRO HB3 H 2.28 0.01 2 248 25 25 PRO HG2 H 2.00 0.01 2 249 25 25 PRO HG3 H 2.09 0.01 2 250 25 25 PRO HD2 H 3.66 0.01 2 251 25 25 PRO HD3 H 3.85 0.01 2 252 25 25 PRO CA C 63.0 0.1 1 253 25 25 PRO CB C 31.2 0.1 1 254 25 25 PRO CG C 27.1 0.1 1 255 26 26 MET H H 8.42 0.01 1 256 26 26 MET HA H 4.50 0.01 1 257 26 26 MET HB2 H 2.01 0.01 2 258 26 26 MET HB3 H 2.01 0.01 2 259 26 26 MET HG2 H 2.51 0.01 2 260 26 26 MET HG3 H 2.51 0.01 2 261 26 26 MET HE H 2.00 0.01 1 262 26 26 MET CA C 55.1 0.1 1 263 26 26 MET CB C 33.1 0.1 1 264 26 26 MET CG C 31.5 0.1 1 265 26 26 MET CE C 16.6 0.1 1 266 27 27 VAL H H 8.21 0.01 1 267 27 27 VAL HA H 4.16 0.01 1 268 27 27 VAL HB H 2.09 0.01 1 269 27 27 VAL HG1 H 0.90 0.01 2 270 27 27 VAL HG2 H 0.93 0.01 2 271 27 27 VAL CA C 61.6 0.1 1 272 27 27 VAL CB C 32.3 0.1 1 273 27 27 VAL CG1 C 20.8 0.1 1 274 27 27 VAL CG2 C 20.2 0.1 1 275 28 28 ILE H H 8.29 0.01 1 276 28 28 ILE HA H 4.15 0.01 1 277 28 28 ILE HB H 1.94 0.01 1 278 28 28 ILE HG12 H 1.20 0.01 2 279 28 28 ILE HG13 H 1.56 0.01 2 280 28 28 ILE HG2 H 0.95 0.01 1 281 28 28 ILE HD1 H 0.88 0.01 1 282 28 28 ILE CA C 60.8 0.1 1 283 28 28 ILE CB C 38.2 0.1 1 284 28 28 ILE CG1 C 27.1 0.1 1 285 28 28 ILE CG2 C 17.3 0.1 1 286 28 28 ILE CD1 C 12.7 0.1 1 287 29 29 GLY H H 8.56 0.01 1 288 29 29 GLY HA2 H 3.94 0.01 2 289 29 29 GLY HA3 H 3.94 0.01 2 290 29 29 GLY CA C 45.1 0.1 1 291 30 30 VAL H H 7.66 0.01 1 292 30 30 VAL HA H 4.27 0.01 1 293 30 30 VAL HB H 2.12 0.01 1 294 30 30 VAL HG1 H 0.92 0.01 2 295 30 30 VAL HG2 H 0.94 0.01 2 296 30 30 VAL CA C 60.9 0.1 1 297 30 30 VAL CB C 32.9 0.1 1 298 30 30 VAL CG1 C 20.0 0.1 1 299 30 30 VAL CG2 C 20.9 0.1 1 300 31 31 THR H H 8.26 0.01 1 301 31 31 THR HA H 4.35 0.01 1 302 31 31 THR HB H 4.08 0.01 1 303 31 31 THR HG2 H 1.14 0.01 1 304 31 31 THR CA C 61.3 0.1 1 305 31 31 THR CB C 69.0 0.1 1 306 31 31 THR CG2 C 21.0 0.1 1 307 32 32 ILE H H 8.31 0.01 1 308 32 32 ILE HA H 4.32 0.01 1 309 32 32 ILE HB H 1.88 0.01 1 310 32 32 ILE HG12 H 1.19 0.01 2 311 32 32 ILE HG13 H 1.57 0.01 2 312 32 32 ILE HG2 H 0.81 0.01 1 313 32 32 ILE HD1 H 0.85 0.01 1 314 32 32 ILE CA C 57.8 0.1 1 315 32 32 ILE CB C 37.7 0.1 1 316 32 32 ILE CG1 C 26.9 0.1 1 317 32 32 ILE CG2 C 17.0 0.1 1 318 32 32 ILE CD1 C 12.2 0.1 1 319 33 33 PRO HA H 4.47 0.01 1 320 33 33 PRO HB2 H 1.86 0.01 2 321 33 33 PRO HB3 H 2.07 0.01 2 322 33 33 PRO HG2 H 1.74 0.01 2 323 33 33 PRO HG3 H 1.94 0.01 2 324 33 33 PRO HD2 H 3.41 0.01 2 325 33 33 PRO HD3 H 3.89 0.01 2 326 33 33 PRO CA C 62.9 0.1 1 327 33 33 PRO CB C 30.4 0.1 1 328 33 33 PRO CG C 26.6 0.1 1 329 33 33 PRO CD C 50.1 0.1 1 330 34 34 PHE H H 7.46 0.01 1 331 34 34 PHE HA H 4.60 0.01 1 332 34 34 PHE HB2 H 3.02 0.01 2 333 34 34 PHE HB3 H 3.21 0.01 2 334 34 34 PHE HD1 H 7.25 0.01 3 335 34 34 PHE HD2 H 7.25 0.01 3 336 34 34 PHE HE1 H 7.27 0.01 3 337 34 34 PHE HE2 H 7.27 0.01 3 338 34 34 PHE CA C 56.3 0.1 1 339 34 34 PHE CB C 39.5 0.1 1 340 34 34 PHE CD2 C 132.3 0.1 1 341 34 34 PHE CE2 C 131.3 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' 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 _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 4.03 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 HG2 H 1.45 0.01 2 5 1 1 LYS HG3 H 1.45 0.01 2 6 1 1 LYS HD2 H 1.74 0.01 2 7 1 1 LYS HD3 H 1.74 0.01 2 8 1 1 LYS HE2 H 3.02 0.01 2 9 1 1 LYS HE3 H 3.02 0.01 2 10 1 1 LYS CA C 55.4 0.1 1 11 1 1 LYS CE C 41.4 0.1 1 12 2 2 ARG HA H 4.34 0.01 1 13 2 2 ARG HB2 H 1.72 0.01 2 14 2 2 ARG HB3 H 1.72 0.01 2 15 2 2 ARG HG2 H 1.48 0.01 2 16 2 2 ARG HG3 H 1.55 0.01 2 17 2 2 ARG HD2 H 3.12 0.01 2 18 2 2 ARG HD3 H 3.12 0.01 2 19 2 2 ARG HE H 7.39 0.01 1 20 2 2 ARG CA C 56.5 0.1 1 21 2 2 ARG CB C 30.2 0.1 1 22 2 2 ARG CG C 26.5 0.1 1 23 2 2 ARG CD C 42.9 0.1 1 24 3 3 PHE H H 8.59 0.01 1 25 3 3 PHE HA H 4.50 0.01 1 26 3 3 PHE HB2 H 3.19 0.01 2 27 3 3 PHE HB3 H 3.19 0.01 2 28 3 3 PHE HD1 H 7.24 0.01 3 29 3 3 PHE HD2 H 7.24 0.01 3 30 3 3 PHE HE1 H 7.32 0.01 3 31 3 3 PHE HE2 H 7.32 0.01 3 32 3 3 PHE CA C 59.4 0.1 1 33 3 3 PHE CB C 38.2 0.1 1 34 3 3 PHE CD1 C 132.1 0.1 1 35 3 3 PHE CE1 C 131.3 0.1 1 36 4 4 LYS H H 8.23 0.01 1 37 4 4 LYS HA H 4.00 0.01 1 38 4 4 LYS HB2 H 1.78 0.01 2 39 4 4 LYS HB3 H 1.91 0.01 2 40 4 4 LYS HG2 H 1.44 0.01 2 41 4 4 LYS HG3 H 1.58 0.01 2 42 4 4 LYS HE2 H 3.02 0.01 2 43 4 4 LYS HE3 H 3.02 0.01 2 44 4 4 LYS CA C 59.5 0.1 1 45 5 5 LYS H H 8.16 0.01 1 46 5 5 LYS HA H 4.06 0.01 1 47 5 5 LYS HB2 H 1.86 0.01 2 48 5 5 LYS HB3 H 1.86 0.01 2 49 5 5 LYS HG2 H 1.35 0.01 2 50 5 5 LYS HG3 H 1.43 0.01 2 51 5 5 LYS HD2 H 1.69 0.01 2 52 5 5 LYS HD3 H 1.69 0.01 2 53 5 5 LYS HE2 H 2.96 0.01 2 54 5 5 LYS HE3 H 2.96 0.01 2 55 5 5 LYS CA C 58.6 0.1 1 56 6 6 PHE H H 7.98 0.01 1 57 6 6 PHE HA H 4.35 0.01 1 58 6 6 PHE HB2 H 3.08 0.01 2 59 6 6 PHE HB3 H 3.26 0.01 2 60 6 6 PHE HD1 H 7.11 0.01 3 61 6 6 PHE HD2 H 7.11 0.01 3 62 6 6 PHE HE1 H 7.23 0.01 3 63 6 6 PHE HE2 H 7.23 0.01 3 64 6 6 PHE HZ H 7.18 0.01 1 65 6 6 PHE CA C 60.1 0.1 1 66 6 6 PHE CB C 38.8 0.1 1 67 6 6 PHE CD2 C 132.1 0.1 1 68 6 6 PHE CE2 C 131.3 0.1 1 69 6 6 PHE CZ C 129.7 0.1 1 70 7 7 PHE H H 8.49 0.01 1 71 7 7 PHE HA H 4.14 0.01 1 72 7 7 PHE HB2 H 3.13 0.01 2 73 7 7 PHE HB3 H 3.18 0.01 2 74 7 7 PHE HD1 H 7.25 0.01 3 75 7 7 PHE HD2 H 7.25 0.01 3 76 7 7 PHE HE1 H 7.32 0.01 3 77 7 7 PHE HE2 H 7.32 0.01 3 78 7 7 PHE HZ H 7.22 0.01 1 79 7 7 PHE CA C 60.2 0.1 1 80 7 7 PHE CB C 38.1 0.1 1 81 7 7 PHE CD2 C 132.2 0.1 1 82 7 7 PHE CE2 C 131.4 0.1 1 83 7 7 PHE CZ C 129.7 0.1 1 84 8 8 LYS H H 8.08 0.01 1 85 8 8 LYS HA H 3.87 0.01 1 86 8 8 LYS HB2 H 1.94 0.01 2 87 8 8 LYS HB3 H 1.94 0.01 2 88 8 8 LYS HG2 H 1.49 0.01 2 89 8 8 LYS HG3 H 1.49 0.01 2 90 8 8 LYS HD2 H 1.68 0.01 2 91 8 8 LYS HD3 H 1.74 0.01 2 92 8 8 LYS HE2 H 3.02 0.01 2 93 8 8 LYS HE3 H 3.02 0.01 2 94 8 8 LYS CA C 59.3 0.1 1 95 8 8 LYS CG C 24.0 0.1 1 96 9 9 LYS H H 7.62 0.01 1 97 9 9 LYS HA H 4.10 0.01 1 98 9 9 LYS HB2 H 1.95 0.01 2 99 9 9 LYS HB3 H 1.95 0.01 2 100 9 9 LYS HG2 H 1.43 0.01 2 101 9 9 LYS HG3 H 1.57 0.01 2 102 9 9 LYS HD2 H 1.72 0.01 2 103 9 9 LYS HD3 H 1.72 0.01 2 104 9 9 LYS HE2 H 2.96 0.01 2 105 9 9 LYS HE3 H 2.96 0.01 2 106 9 9 LYS CA C 58.3 0.1 1 107 9 9 LYS CE C 41.2 0.1 1 108 10 10 VAL H H 7.92 0.01 1 109 10 10 VAL HA H 3.76 0.01 1 110 10 10 VAL HB H 2.06 0.01 1 111 10 10 VAL HG1 H 0.81 0.01 2 112 10 10 VAL HG2 H 0.72 0.01 2 113 10 10 VAL CA C 64.5 0.1 1 114 10 10 VAL CB C 31.2 0.1 1 115 10 10 VAL CG1 C 20.9 0.1 1 116 10 10 VAL CG2 C 21.4 0.1 1 117 11 11 LYS H H 8.19 0.01 1 118 11 11 LYS HA H 3.70 0.01 1 119 11 11 LYS HB2 H 1.75 0.01 2 120 11 11 LYS HB3 H 1.68 0.01 2 121 11 11 LYS HG2 H 1.30 0.01 2 122 11 11 LYS HG3 H 1.34 0.01 2 123 11 11 LYS HD2 H 1.67 0.01 2 124 11 11 LYS HD3 H 1.67 0.01 2 125 11 11 LYS HE2 H 2.83 0.01 2 126 11 11 LYS HE3 H 2.83 0.01 2 127 11 11 LYS CA C 59.8 0.1 1 128 11 11 LYS CB C 31.7 0.1 1 129 11 11 LYS CE C 41.1 0.1 1 130 12 12 LYS H H 7.88 0.01 1 131 12 12 LYS HA H 3.98 0.01 1 132 12 12 LYS HB2 H 1.94 0.01 2 133 12 12 LYS HB3 H 1.94 0.01 2 134 12 12 LYS HG2 H 1.46 0.01 2 135 12 12 LYS HG3 H 1.60 0.01 2 136 12 12 LYS HE2 H 2.99 0.01 2 137 12 12 LYS HE3 H 2.99 0.01 2 138 12 12 LYS CA C 59.1 0.1 1 139 13 13 SER H H 7.95 0.01 1 140 13 13 SER HA H 4.26 0.01 1 141 13 13 SER HB2 H 3.93 0.01 2 142 13 13 SER HB3 H 4.00 0.01 2 143 13 13 SER CA C 61.1 0.1 1 144 13 13 SER CB C 62.5 0.1 1 145 14 14 VAL H H 8.38 0.01 1 146 14 14 VAL HA H 3.66 0.01 1 147 14 14 VAL HB H 2.18 0.01 1 148 14 14 VAL HG1 H 0.94 0.01 2 149 14 14 VAL HG2 H 1.04 0.01 2 150 14 14 VAL CA C 65.9 0.1 1 151 14 14 VAL CB C 31.1 0.1 1 152 14 14 VAL CG1 C 21.0 0.1 1 153 14 14 VAL CG2 C 22.7 0.1 1 154 15 15 LYS H H 8.27 0.01 1 155 15 15 LYS HA H 3.84 0.01 1 156 15 15 LYS HB2 H 1.92 0.01 2 157 15 15 LYS HB3 H 1.92 0.01 2 158 15 15 LYS HG2 H 1.38 0.01 2 159 15 15 LYS HG3 H 1.61 0.01 2 160 15 15 LYS HD2 H 1.74 0.01 2 161 15 15 LYS HD3 H 1.74 0.01 2 162 15 15 LYS HE2 H 2.89 0.01 2 163 15 15 LYS HE3 H 2.92 0.01 2 164 15 15 LYS CA C 60.2 0.1 1 165 15 15 LYS CG C 25.3 0.1 1 166 15 15 LYS CE C 41.1 0.1 1 167 16 16 LYS H H 7.77 0.01 1 168 16 16 LYS HA H 4.03 0.01 1 169 16 16 LYS HB2 H 1.96 0.01 2 170 16 16 LYS HB3 H 1.96 0.01 2 171 16 16 LYS HG2 H 1.47 0.01 2 172 16 16 LYS HG3 H 1.60 0.01 2 173 16 16 LYS HD2 H 1.73 0.01 2 174 16 16 LYS HD3 H 1.73 0.01 2 175 16 16 LYS HE2 H 2.99 0.01 2 176 16 16 LYS HE3 H 2.99 0.01 2 177 16 16 LYS CA C 58.8 0.1 1 178 17 17 ARG H H 7.71 0.01 1 179 17 17 ARG HA H 4.21 0.01 1 180 17 17 ARG HB2 H 1.95 0.01 2 181 17 17 ARG HB3 H 1.95 0.01 2 182 17 17 ARG HG2 H 1.78 0.01 2 183 17 17 ARG HG3 H 1.78 0.01 2 184 17 17 ARG HD2 H 3.19 0.01 2 185 17 17 ARG HD3 H 3.23 0.01 2 186 17 17 ARG HE H 7.67 0.01 1 187 17 17 ARG CA C 57.2 0.1 1 188 17 17 ARG CB C 29.6 0.1 1 189 17 17 ARG CG C 27.1 0.1 1 190 17 17 ARG CD C 42.2 0.1 1 191 18 18 LEU H H 8.31 0.01 1 192 18 18 LEU HA H 4.16 0.01 1 193 18 18 LEU HB2 H 1.94 0.01 2 194 18 18 LEU HB3 H 1.58 0.01 2 195 18 18 LEU HG H 1.94 0.01 1 196 18 18 LEU HD1 H 0.91 0.01 2 197 18 18 LEU HD2 H 0.91 0.01 2 198 18 18 LEU CA C 56.7 0.1 1 199 18 18 LEU CB C 41.3 0.1 1 200 18 18 LEU CG C 26.4 0.1 1 201 18 18 LEU CD1 C 22.8 0.1 1 202 18 18 LEU CD2 C 25.4 0.1 1 203 19 19 LYS H H 7.90 0.01 1 204 19 19 LYS HA H 4.08 0.01 1 205 19 19 LYS HB2 H 1.93 0.01 2 206 19 19 LYS HB3 H 1.87 0.01 2 207 19 19 LYS HG2 H 1.52 0.01 2 208 19 19 LYS HG3 H 1.63 0.01 2 209 19 19 LYS HD2 H 1.75 0.01 2 210 19 19 LYS HD3 H 1.75 0.01 2 211 19 19 LYS HE2 H 3.00 0.01 2 212 19 19 LYS HE3 H 3.00 0.01 2 213 19 19 LYS CA C 58.4 0.1 1 214 20 20 LYS H H 7.47 0.01 1 215 20 20 LYS HA H 4.17 0.01 1 216 20 20 LYS HB2 H 1.94 0.01 2 217 20 20 LYS HB3 H 1.94 0.01 2 218 20 20 LYS HG2 H 1.47 0.01 2 219 20 20 LYS HG3 H 1.58 0.01 2 220 20 20 LYS HD2 H 1.72 0.01 2 221 20 20 LYS HD3 H 1.72 0.01 2 222 20 20 LYS HE2 H 3.00 0.01 2 223 20 20 LYS HE3 H 3.00 0.01 2 224 20 20 LYS CA C 57.3 0.1 1 225 21 21 ILE H H 7.57 0.01 1 226 21 21 ILE HA H 3.92 0.01 1 227 21 21 ILE HB H 1.76 0.01 1 228 21 21 ILE HG12 H 1.17 0.01 2 229 21 21 ILE HG13 H 1.53 0.01 2 230 21 21 ILE HG2 H 0.57 0.01 1 231 21 21 ILE HD1 H 0.81 0.01 1 232 21 21 ILE CA C 62.4 0.1 1 233 21 21 ILE CB C 38.2 0.1 1 234 21 21 ILE CG1 C 27.3 0.1 1 235 21 21 ILE CG2 C 16.7 0.1 1 236 21 21 ILE CD1 C 13.1 0.1 1 237 22 22 PHE H H 7.89 0.01 1 238 22 22 PHE HA H 4.63 0.01 1 239 22 22 PHE HB2 H 2.95 0.01 2 240 22 22 PHE HB3 H 3.29 0.01 2 241 22 22 PHE HD1 H 7.38 0.01 3 242 22 22 PHE HD2 H 7.38 0.01 3 243 22 22 PHE HE1 H 7.24 0.01 3 244 22 22 PHE HE2 H 7.24 0.01 3 245 22 22 PHE HZ H 7.13 0.01 1 246 22 22 PHE CB C 38.2 0.1 1 247 22 22 PHE CD2 C 132.4 0.1 1 248 22 22 PHE CZ C 129.3 0.1 1 249 23 23 LYS H H 7.81 0.01 1 250 23 23 LYS HA H 4.29 0.01 1 251 23 23 LYS HB2 H 1.85 0.01 2 252 23 23 LYS HB3 H 1.92 0.01 2 253 23 23 LYS HG2 H 1.47 0.01 2 254 23 23 LYS HG3 H 1.47 0.01 2 255 23 23 LYS HD2 H 1.71 0.01 2 256 23 23 LYS HD3 H 1.71 0.01 2 257 23 23 LYS HE2 H 3.00 0.01 2 258 23 23 LYS HE3 H 3.03 0.01 2 259 23 23 LYS CA C 56.3 0.1 1 260 23 23 LYS CB C 32.4 0.1 1 261 23 23 LYS CG C 24.1 0.1 1 262 24 24 LYS H H 7.98 0.01 1 263 24 24 LYS HA H 4.61 0.01 1 264 24 24 LYS HB2 H 1.78 0.01 2 265 24 24 LYS HB3 H 1.89 0.01 2 266 24 24 LYS HG2 H 1.48 0.01 2 267 24 24 LYS HG3 H 1.48 0.01 2 268 24 24 LYS HD2 H 1.75 0.01 2 269 24 24 LYS HD3 H 1.75 0.01 2 270 24 24 LYS CA C 53.6 0.1 1 271 25 25 PRO HA H 4.42 0.01 1 272 25 25 PRO HB2 H 1.91 0.01 2 273 25 25 PRO HB3 H 2.27 0.01 2 274 25 25 PRO HG2 H 2.00 0.01 2 275 25 25 PRO HG3 H 2.09 0.01 2 276 25 25 PRO HD2 H 3.66 0.01 2 277 25 25 PRO HD3 H 3.84 0.01 2 278 25 25 PRO CA C 63.0 0.1 1 279 25 25 PRO CB C 31.2 0.1 1 280 25 25 PRO CG C 27.0 0.1 1 281 25 25 PRO CD C 49.9 0.1 1 282 26 26 MET H H 8.34 0.01 1 283 26 26 MET HA H 4.50 0.01 1 284 26 26 MET HB2 H 2.01 0.01 2 285 26 26 MET HB3 H 2.01 0.01 2 286 26 26 MET HG2 H 2.51 0.01 2 287 26 26 MET HG3 H 2.51 0.01 2 288 26 26 MET HE H 2.01 0.01 1 289 26 26 MET CA C 55.1 0.1 1 290 26 26 MET CB C 33.1 0.1 1 291 26 26 MET CG C 31.5 0.1 1 292 26 26 MET CE C 16.6 0.1 1 293 27 27 VAL H H 8.15 0.01 1 294 27 27 VAL HA H 4.16 0.01 1 295 27 27 VAL HB H 2.10 0.01 1 296 27 27 VAL HG1 H 0.90 0.01 2 297 27 27 VAL HG2 H 0.93 0.01 2 298 27 27 VAL CA C 61.6 0.1 1 299 27 27 VAL CB C 32.3 0.1 1 300 27 27 VAL CG1 C 20.7 0.1 1 301 27 27 VAL CG2 C 20.2 0.1 1 302 28 28 ILE H H 8.21 0.01 1 303 28 28 ILE HA H 4.16 0.01 1 304 28 28 ILE HB H 1.94 0.01 1 305 28 28 ILE HG12 H 1.20 0.01 2 306 28 28 ILE HG13 H 1.56 0.01 2 307 28 28 ILE HG2 H 0.95 0.01 1 308 28 28 ILE HD1 H 0.88 0.01 1 309 28 28 ILE CA C 60.7 0.1 1 310 28 28 ILE CB C 38.1 0.1 1 311 28 28 ILE CG1 C 27.0 0.1 1 312 28 28 ILE CG2 C 17.3 0.1 1 313 28 28 ILE CD1 C 12.6 0.1 1 314 29 29 GLY H H 8.50 0.01 1 315 29 29 GLY HA2 H 3.95 0.01 2 316 29 29 GLY HA3 H 3.95 0.01 2 317 29 29 GLY CA C 45.1 0.1 1 318 30 30 VAL H H 7.63 0.01 1 319 30 30 VAL HA H 4.27 0.01 1 320 30 30 VAL HB H 2.11 0.01 1 321 30 30 VAL HG1 H 0.92 0.01 2 322 30 30 VAL HG2 H 0.94 0.01 2 323 30 30 VAL CA C 61.0 0.1 1 324 30 30 VAL CB C 32.8 0.1 1 325 30 30 VAL CG1 C 19.9 0.1 1 326 30 30 VAL CG2 C 20.8 0.1 1 327 31 31 THR H H 8.19 0.01 1 328 31 31 THR HA H 4.35 0.01 1 329 31 31 THR HB H 4.09 0.01 1 330 31 31 THR HG2 H 1.14 0.01 1 331 31 31 THR CA C 61.3 0.1 1 332 31 31 THR CB C 69.1 0.1 1 333 31 31 THR CG2 C 21.0 0.1 1 334 32 32 ILE H H 8.22 0.01 1 335 32 32 ILE HA H 4.33 0.01 1 336 32 32 ILE HB H 1.87 0.01 1 337 32 32 ILE HG12 H 1.19 0.01 2 338 32 32 ILE HG13 H 1.56 0.01 2 339 32 32 ILE HG2 H 0.81 0.01 1 340 32 32 ILE HD1 H 0.85 0.01 1 341 32 32 ILE CA C 57.8 0.1 1 342 32 32 ILE CB C 37.8 0.1 1 343 32 32 ILE CG1 C 26.8 0.1 1 344 32 32 ILE CG2 C 17.0 0.1 1 345 32 32 ILE CD1 C 12.1 0.1 1 346 33 33 PRO HA H 4.47 0.01 1 347 33 33 PRO HB2 H 1.87 0.01 2 348 33 33 PRO HB3 H 2.07 0.01 2 349 33 33 PRO HG2 H 1.74 0.01 2 350 33 33 PRO HG3 H 1.94 0.01 2 351 33 33 PRO HD2 H 3.41 0.01 2 352 33 33 PRO HD3 H 3.88 0.01 2 353 33 33 PRO CA C 62.8 0.1 1 354 33 33 PRO CB C 30.4 0.1 1 355 33 33 PRO CG C 26.5 0.1 1 356 33 33 PRO CD C 50.1 0.1 1 357 34 34 PHE H H 7.42 0.01 1 358 34 34 PHE HA H 4.61 0.01 1 359 34 34 PHE HB2 H 3.02 0.01 2 360 34 34 PHE HB3 H 3.21 0.01 2 361 34 34 PHE HD1 H 7.24 0.01 3 362 34 34 PHE HD2 H 7.24 0.01 3 363 34 34 PHE HE1 H 7.26 0.01 3 364 34 34 PHE HE2 H 7.26 0.01 3 365 34 34 PHE CA C 56.2 0.1 1 366 34 34 PHE CB C 39.5 0.1 1 367 34 34 PHE CD2 C 132.4 0.1 1 368 34 34 PHE CE2 C 131.4 0.1 1 stop_ save_