data_30236 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure of the Two-component Bacteriocin CbnXY ; _BMRB_accession_number 30236 _BMRB_flat_file_name bmr30236.str _Entry_type original _Submission_date 2017-01-18 _Accession_date 2017-01-18 _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 Acedo J. Z. . 2 Towle K. M. . 3 Lohans C. T. . 4 McKay R. T. . 5 Miskolzie M. . . 6 Doerksen T. . . 7 Vederas J. C. . 8 Martin-Visscher L. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 202 "13C chemical shifts" 104 "15N chemical shifts" 37 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-27 update BMRB 'update entry citation' 2017-11-20 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 30235 'Bacteriocin CbnY' stop_ _Original_release_date 2017-02-23 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and three-dimensional structure of carnobacteriocin XY, a class IIb bacteriocin produced by Carnobacteria ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28391617 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Acedo J. Z. . 2 Towle K. M. . 3 Lohans C. T. . 4 McKay R. T. . 5 Miskolzie M. . . 6 Doerksen T. . . 7 Vederas J. C. . 8 Martin-Visscher L. A. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_name_full 'FEBS letters' _Journal_volume 591 _Journal_issue 10 _Journal_ISSN 1873-3468 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1349 _Page_last 1359 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Bacteriocin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 3590.177 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 33 _Mol_residue_sequence ; WGWKEVVQNGQTIFSAGQKL GNMVGKIVPLPFG ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 GLY 3 TRP 4 LYS 5 GLU 6 VAL 7 VAL 8 GLN 9 ASN 10 GLY 11 GLN 12 THR 13 ILE 14 PHE 15 SER 16 ALA 17 GLY 18 GLN 19 LYS 20 LEU 21 GLY 22 ASN 23 MET 24 VAL 25 GLY 26 LYS 27 ILE 28 VAL 29 PRO 30 LEU 31 PRO 32 PHE 33 GLY 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 $entity_1 'Carnobacterium maltaromaticum' 2751 Bacteria . Carnobacterium maltaromaticum 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 $entity_1 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] CbnX, 50 % [U-99% 2H] trifluoroethanol, 50 % water, 0.01 % DSS, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' DSS 0.01 % none trifluoroethanol 50 % '[U-99% 2H]' water 50 % none stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 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 . mM pH 6 . pH pressure 760 . mmHg temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 internal indirect . . . 0.251449582 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 DSS N 15 'methyl protons' ppm 0 internal indirect . . . 0.10132905 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 TRP HA H 4.2800 0.0000 1 2 1 1 TRP HB2 H 3.3920 0.0000 1 3 1 1 TRP HB3 H 3.3910 0.0000 1 4 1 1 TRP HD1 H 7.2680 0.0000 1 5 1 1 TRP HE1 H 9.7280 0.0000 1 6 1 1 TRP HE3 H 7.5810 0.0000 1 7 1 1 TRP HZ2 H 7.0920 0.0000 1 8 1 1 TRP HZ3 H 7.4540 0.0000 1 9 1 1 TRP HH2 H 7.2050 0.0000 1 10 1 1 TRP CA C 56.6430 0.0000 1 11 1 1 TRP CB C 29.4970 0.0000 1 12 1 1 TRP CE3 C 120.0580 0.0000 1 13 1 1 TRP NE1 N 127.0430 0.0000 1 14 2 2 GLY H H 8.5110 0.0000 1 15 2 2 GLY HA2 H 4.0770 0.0000 1 16 2 2 GLY HA3 H 4.0770 0.0000 1 17 2 2 GLY CA C 45.0280 0.0000 1 18 2 2 GLY N N 111.2290 0.0000 1 19 3 3 TRP H H 8.0660 0.0000 1 20 3 3 TRP HA H 4.4410 0.0000 1 21 3 3 TRP HB2 H 3.3620 0.0000 1 22 3 3 TRP HB3 H 3.2590 0.0000 1 23 3 3 TRP HD1 H 7.2630 0.0000 1 24 3 3 TRP HE1 H 9.8570 0.0000 1 25 3 3 TRP HE3 H 7.5220 0.0000 1 26 3 3 TRP HZ2 H 7.1050 0.0000 1 27 3 3 TRP HZ3 H 7.4520 0.0000 1 28 3 3 TRP HH2 H 7.2080 0.0000 1 29 3 3 TRP CA C 59.9170 0.0000 1 30 3 3 TRP CB C 28.7780 0.0000 1 31 3 3 TRP CE3 C 120.0660 0.0000 1 32 3 3 TRP N N 121.0740 0.0000 1 33 3 3 TRP NE1 N 128.9490 0.0000 1 34 4 4 LYS H H 7.9240 0.0000 1 35 4 4 LYS HA H 3.7290 0.0000 1 36 4 4 LYS HB2 H 1.5480 0.0000 1 37 4 4 LYS HB3 H 1.5910 0.0000 1 38 4 4 LYS HG2 H 1.0560 0.0000 1 39 4 4 LYS HG3 H 1.0900 0.0000 1 40 4 4 LYS HD2 H 1.5880 0.0000 1 41 4 4 LYS HD3 H 1.5880 0.0000 1 42 4 4 LYS HE2 H 2.9260 0.0000 1 43 4 4 LYS HE3 H 2.9260 0.0000 1 44 4 4 LYS CA C 59.3500 0.0000 1 45 4 4 LYS CB C 28.9890 0.0000 1 46 4 4 LYS CG C 24.2510 0.0000 1 47 4 4 LYS CD C 31.6930 0.0000 1 48 4 4 LYS CE C 41.7270 0.0000 1 49 4 4 LYS N N 118.7480 0.0000 1 50 5 5 GLU H H 7.8270 0.0000 1 51 5 5 GLU HA H 4.0220 0.0000 1 52 5 5 GLU HB2 H 2.0820 0.0000 1 53 5 5 GLU HB3 H 1.8400 0.0000 1 54 5 5 GLU HG2 H 2.4420 0.0000 1 55 5 5 GLU HG3 H 2.2440 0.0000 1 56 5 5 GLU CA C 59.3430 0.0000 1 57 5 5 GLU CB C 28.2750 0.0000 1 58 5 5 GLU CG C 36.1420 0.0000 1 59 5 5 GLU N N 117.4770 0.0000 1 60 6 6 VAL H H 7.6040 0.0000 1 61 6 6 VAL HA H 3.6900 0.0000 1 62 6 6 VAL HB H 2.2470 0.0000 1 63 6 6 VAL HG1 H 0.9500 0.0000 1 64 6 6 VAL HG2 H 1.0490 0.0000 1 65 6 6 VAL CA C 65.7020 0.0000 1 66 6 6 VAL CB C 31.5240 0.0000 1 67 6 6 VAL CG1 C 21.0750 0.0000 1 68 6 6 VAL CG2 C 21.4460 0.0000 1 69 6 6 VAL N N 120.3620 0.0000 1 70 7 7 VAL H H 8.0590 0.0000 1 71 7 7 VAL HA H 3.7580 0.0000 1 72 7 7 VAL HB H 2.0610 0.0000 1 73 7 7 VAL HG1 H 0.9270 0.0000 1 74 7 7 VAL HG2 H 0.9270 0.0000 1 75 7 7 VAL CA C 65.4120 0.0000 1 76 7 7 VAL CB C 31.5100 0.0000 1 77 7 7 VAL CG1 C 20.2730 0.0000 1 78 7 7 VAL CG2 C 20.3080 0.0000 1 79 7 7 VAL N N 119.5350 0.0000 1 80 8 8 GLN H H 8.2030 0.0000 1 81 8 8 GLN HA H 4.2900 0.0000 1 82 8 8 GLN HB2 H 2.1220 0.0000 1 83 8 8 GLN HB3 H 2.1650 0.0000 1 84 8 8 GLN HG2 H 2.3630 0.0000 1 85 8 8 GLN HG3 H 2.5020 0.0000 1 86 8 8 GLN HE21 H 7.2270 0.0000 1 87 8 8 GLN HE22 H 6.6320 0.0000 1 88 8 8 GLN CA C 56.4050 0.0000 1 89 8 8 GLN CB C 30.6990 0.0000 1 90 8 8 GLN CG C 33.7450 0.0000 1 91 8 8 GLN N N 119.2600 0.0000 1 92 8 8 GLN NE2 N 109.5090 0.0000 1 93 9 9 ASN H H 8.2470 0.0000 1 94 9 9 ASN HA H 4.6680 0.0000 1 95 9 9 ASN HB2 H 2.9230 0.0000 1 96 9 9 ASN HB3 H 2.8380 0.0000 1 97 9 9 ASN HD21 H 7.3780 0.0000 1 98 9 9 ASN HD22 H 6.6640 0.0000 1 99 9 9 ASN CA C 54.2650 0.0000 1 100 9 9 ASN CB C 38.5640 0.0000 1 101 9 9 ASN N N 118.2110 0.0000 1 102 9 9 ASN ND2 N 110.5690 0.0000 1 103 10 10 GLY H H 8.3740 0.0000 1 104 10 10 GLY HA2 H 3.9480 0.0000 1 105 10 10 GLY HA3 H 3.8960 0.0000 1 106 10 10 GLY CA C 46.2960 0.0000 1 107 10 10 GLY N N 108.3050 0.0000 1 108 11 11 GLN H H 8.3700 0.0000 1 109 11 11 GLN HA H 4.2720 0.0000 1 110 11 11 GLN HB2 H 2.2360 0.0000 1 111 11 11 GLN HB3 H 2.2360 0.0000 1 112 11 11 GLN HG2 H 2.5550 0.0000 1 113 11 11 GLN HG3 H 2.4400 0.0000 1 114 11 11 GLN HE21 H 7.1610 0.0000 1 115 11 11 GLN HE22 H 6.5260 0.0000 1 116 11 11 GLN CA C 57.9980 0.0000 1 117 11 11 GLN CB C 28.3220 0.0000 1 118 11 11 GLN CG C 33.6350 0.0000 1 119 11 11 GLN N N 119.2430 0.0000 1 120 11 11 GLN NE2 N 108.9830 0.0000 1 121 12 12 THR H H 8.0720 0.0000 1 122 12 12 THR HA H 4.1430 0.0000 1 123 12 12 THR HB H 4.4410 0.0000 1 124 12 12 THR HG2 H 1.3010 0.0000 1 125 12 12 THR CA C 65.1300 0.0000 1 126 12 12 THR CB C 69.0540 0.0000 1 127 12 12 THR CG2 C 20.8370 0.0000 1 128 12 12 THR N N 116.1880 0.0000 1 129 13 13 ILE H H 8.0080 0.0000 1 130 13 13 ILE HA H 3.8570 0.0000 1 131 13 13 ILE HB H 1.8700 0.0000 1 132 13 13 ILE HG12 H 1.5620 0.0000 1 133 13 13 ILE HG13 H 1.1470 0.0000 1 134 13 13 ILE HG2 H 0.8350 0.0000 1 135 13 13 ILE HD1 H 0.8440 0.0000 1 136 13 13 ILE CA C 64.0830 0.0000 1 137 13 13 ILE CB C 37.8050 0.0000 1 138 13 13 ILE CG1 C 27.8310 0.0000 1 139 13 13 ILE CG2 C 16.2900 0.0000 1 140 13 13 ILE CD1 C 12.0680 0.0000 1 141 13 13 ILE N N 121.5660 0.0000 1 142 14 14 PHE H H 8.2220 0.0000 1 143 14 14 PHE HA H 4.4370 0.0000 1 144 14 14 PHE HB2 H 3.2430 0.0000 1 145 14 14 PHE HB3 H 3.1810 0.0000 1 146 14 14 PHE HD1 H 7.2780 0.0000 1 147 14 14 PHE HD2 H 7.2800 0.0000 1 148 14 14 PHE HE1 H 7.3290 0.0000 1 149 14 14 PHE HE2 H 7.3300 0.0000 1 150 14 14 PHE HZ H 7.2250 0.0000 1 151 14 14 PHE CA C 59.4420 0.0000 1 152 14 14 PHE CB C 38.7490 0.0000 1 153 14 14 PHE CE1 C 131.3080 0.0000 1 154 14 14 PHE CE2 C 131.2650 0.0000 1 155 14 14 PHE N N 119.8390 0.0000 1 156 15 15 SER H H 8.1900 0.0000 1 157 15 15 SER HA H 4.2980 0.0000 1 158 15 15 SER HB2 H 4.1440 0.0000 1 159 15 15 SER HB3 H 4.0440 0.0000 1 160 15 15 SER CA C 60.6980 0.0000 1 161 15 15 SER CB C 63.0960 0.0000 1 162 15 15 SER N N 114.6370 0.0000 1 163 16 16 ALA H H 8.2440 0.0000 1 164 16 16 ALA HA H 4.2040 0.0000 1 165 16 16 ALA HB H 1.5310 0.0000 1 166 16 16 ALA CA C 54.6140 0.0000 1 167 16 16 ALA CB C 17.4300 0.0000 1 168 16 16 ALA N N 125.2300 0.0000 1 169 17 17 GLY H H 8.3050 0.0000 1 170 17 17 GLY HA2 H 3.9060 0.0000 1 171 17 17 GLY HA3 H 3.8680 0.0000 1 172 17 17 GLY CA C 44.5470 0.0000 1 173 17 17 GLY N N 104.9980 0.0000 1 174 18 18 GLN H H 7.9070 0.0000 1 175 18 18 GLN HA H 4.1440 0.0000 1 176 18 18 GLN HB2 H 2.1170 0.0000 1 177 18 18 GLN HB3 H 2.1400 0.0000 1 178 18 18 GLN HG2 H 2.3280 0.0000 1 179 18 18 GLN HG3 H 2.2620 0.0000 1 180 18 18 GLN HE21 H 7.0840 0.0000 1 181 18 18 GLN HE22 H 6.5380 0.0000 1 182 18 18 GLN CA C 57.5810 0.0000 1 183 18 18 GLN CB C 28.4550 0.0000 1 184 18 18 GLN CG C 33.4830 0.0000 1 185 18 18 GLN N N 119.6950 0.0000 1 186 18 18 GLN NE2 N 110.4560 0.0000 1 187 19 19 LYS H H 7.9200 0.0000 1 188 19 19 LYS HA H 4.2060 0.0000 1 189 19 19 LYS HB2 H 1.9640 0.0000 1 190 19 19 LYS HB3 H 1.9660 0.0000 1 191 19 19 LYS HG2 H 1.4960 0.0000 1 192 19 19 LYS HG3 H 1.6120 0.0000 1 193 19 19 LYS HD2 H 1.7310 0.0000 1 194 19 19 LYS HD3 H 1.7310 0.0000 1 195 19 19 LYS HE2 H 3.0150 0.0000 1 196 19 19 LYS HE3 H 3.0150 0.0000 1 197 19 19 LYS CA C 58.0600 0.0000 1 198 19 19 LYS CB C 32.2290 0.0000 1 199 19 19 LYS CG C 24.4240 0.0000 1 200 19 19 LYS CD C 28.6360 0.0000 1 201 19 19 LYS CE C 41.7270 0.0000 1 202 19 19 LYS N N 119.5700 0.0000 1 203 20 20 LEU H H 8.1900 0.0000 1 204 20 20 LEU HA H 4.2890 0.0000 1 205 20 20 LEU HB2 H 1.6580 0.0000 1 206 20 20 LEU HB3 H 1.7720 0.0000 1 207 20 20 LEU HG H 1.7440 0.0000 1 208 20 20 LEU HD1 H 0.9320 0.0000 1 209 20 20 LEU HD2 H 0.9080 0.0000 1 210 20 20 LEU CA C 56.4050 0.0000 1 211 20 20 LEU CB C 41.9980 0.0000 1 212 20 20 LEU CG C 26.7050 0.0000 1 213 20 20 LEU CD1 C 23.7560 0.0000 1 214 20 20 LEU CD2 C 22.6040 0.0000 1 215 20 20 LEU N N 119.6510 0.0000 1 216 21 21 GLY H H 8.1580 0.0000 1 217 21 21 GLY HA2 H 3.9300 0.0000 1 218 21 21 GLY HA3 H 3.8950 0.0000 1 219 21 21 GLY CA C 46.2960 0.0000 1 220 21 21 GLY N N 106.0070 0.0000 1 221 22 22 ASN H H 7.9680 0.0000 1 222 22 22 ASN HA H 4.6980 0.0000 1 223 22 22 ASN HB2 H 2.8810 0.0000 1 224 22 22 ASN HB3 H 2.8810 0.0000 1 225 22 22 ASN HD21 H 7.4730 0.0000 1 226 22 22 ASN HD22 H 6.7500 0.0000 1 227 22 22 ASN CA C 56.3860 0.0000 1 228 22 22 ASN CB C 38.5640 0.0000 1 229 22 22 ASN N N 117.7370 0.0000 1 230 22 22 ASN ND2 N 110.8680 0.0000 1 231 23 23 MET H H 8.0800 0.0000 1 232 23 23 MET HA H 4.4800 0.0000 1 233 23 23 MET HB2 H 2.2260 0.0000 1 234 23 23 MET HB3 H 2.2260 0.0000 1 235 23 23 MET HG2 H 2.7090 0.0000 1 236 23 23 MET HG3 H 2.5900 0.0000 1 237 23 23 MET HE H 2.1010 0.0000 1 238 23 23 MET CA C 56.6660 0.0000 1 239 23 23 MET CB C 32.6840 0.0000 1 240 23 23 MET CG C 31.7380 0.0000 1 241 23 23 MET CE C 15.9310 0.0000 1 242 23 23 MET N N 118.3870 0.0000 1 243 24 24 VAL H H 7.8940 0.0000 1 244 24 24 VAL HA H 3.9810 0.0000 1 245 24 24 VAL HB H 2.1840 0.0000 1 246 24 24 VAL HG1 H 0.9930 0.0000 1 247 24 24 VAL HG2 H 1.0530 0.0000 1 248 24 24 VAL CA C 63.9860 0.0000 1 249 24 24 VAL CB C 31.6960 0.0000 1 250 24 24 VAL CG1 C 20.3950 0.0000 1 251 24 24 VAL CG2 C 20.4570 0.0000 1 252 24 24 VAL N N 118.6100 0.0000 1 253 25 25 GLY H H 8.2700 0.0000 1 254 25 25 GLY HA2 H 4.0510 0.0000 1 255 25 25 GLY HA3 H 3.9180 0.0000 1 256 25 25 GLY CA C 44.7970 0.0000 1 257 25 25 GLY N N 110.0510 0.0000 1 258 26 26 LYS H H 7.7890 0.0000 1 259 26 26 LYS HA H 4.4610 0.0000 1 260 26 26 LYS HB2 H 1.9160 0.0000 1 261 26 26 LYS HB3 H 1.8410 0.0000 1 262 26 26 LYS HG2 H 1.4360 0.0000 1 263 26 26 LYS HG3 H 1.5110 0.0000 1 264 26 26 LYS HD2 H 1.7340 0.0000 1 265 26 26 LYS HD3 H 1.7340 0.0000 1 266 26 26 LYS HE2 H 3.0380 0.0000 1 267 26 26 LYS HE3 H 3.0400 0.0000 1 268 26 26 LYS CA C 55.8810 0.0000 1 269 26 26 LYS CB C 32.9850 0.0000 1 270 26 26 LYS CG C 24.5990 0.0000 1 271 26 26 LYS CD C 28.6360 0.0000 1 272 26 26 LYS CE C 42.0050 0.0000 1 273 26 26 LYS N N 118.6040 0.0000 1 274 27 27 ILE H H 7.7690 0.0000 1 275 27 27 ILE HA H 4.2330 0.0000 1 276 27 27 ILE HB H 1.9130 0.0000 1 277 27 27 ILE HG12 H 1.2150 0.0000 1 278 27 27 ILE HG13 H 1.5600 0.0000 1 279 27 27 ILE HG2 H 0.9220 0.0000 1 280 27 27 ILE HD1 H 0.8910 0.0000 1 281 27 27 ILE CA C 61.1270 0.0000 1 282 27 27 ILE CB C 38.8330 0.0000 1 283 27 27 ILE CG1 C 26.8830 0.0000 1 284 27 27 ILE CG2 C 16.6640 0.0000 1 285 27 27 ILE CD1 C 11.9760 0.0000 1 286 27 27 ILE N N 118.6320 0.0000 1 287 28 28 VAL H H 7.7010 0.0000 1 288 28 28 VAL HA H 4.5360 0.0000 1 289 28 28 VAL HB H 2.1040 0.0000 1 290 28 28 VAL HG1 H 0.9640 0.0000 1 291 28 28 VAL HG2 H 0.9840 0.0000 1 292 28 28 VAL CA C 58.9380 0.0000 1 293 28 28 VAL CB C 32.8710 0.0000 1 294 28 28 VAL CG1 C 19.5560 0.0000 1 295 28 28 VAL CG2 C 19.4530 0.0000 1 296 28 28 VAL N N 121.8420 0.0000 1 297 29 29 PRO HA H 4.4820 0.0000 1 298 29 29 PRO HB2 H 2.0270 0.0000 1 299 29 29 PRO HB3 H 2.0270 0.0000 1 300 29 29 PRO HG2 H 1.9890 0.0000 1 301 29 29 PRO HG3 H 2.1510 0.0000 1 302 29 29 PRO HD2 H 3.8230 0.0000 1 303 29 29 PRO HD3 H 3.6560 0.0000 1 304 29 29 PRO CA C 62.5220 0.0000 1 305 29 29 PRO CB C 30.7480 0.0000 1 306 29 29 PRO CG C 26.5570 0.0000 1 307 29 29 PRO CD C 50.2070 0.0000 1 308 30 30 LEU H H 7.6480 0.0000 1 309 30 30 LEU HA H 4.6290 0.0000 1 310 30 30 LEU HB2 H 1.5510 0.0000 1 311 30 30 LEU HB3 H 1.3170 0.0000 1 312 30 30 LEU HG H 1.6780 0.0000 1 313 30 30 LEU HD1 H 0.9760 0.0000 1 314 30 30 LEU HD2 H 0.9370 0.0000 1 315 30 30 LEU CA C 52.4250 0.0000 1 316 30 30 LEU CB C 42.3780 0.0000 1 317 30 30 LEU CG C 26.7110 0.0000 1 318 30 30 LEU CD1 C 24.4460 0.0000 1 319 30 30 LEU CD2 C 22.4390 0.0000 1 320 30 30 LEU N N 121.3530 0.0000 1 321 31 31 PRO HA H 4.3840 0.0000 1 322 31 31 PRO HB2 H 2.1010 0.0000 1 323 31 31 PRO HB3 H 2.1010 0.0000 1 324 31 31 PRO HG2 H 1.9450 0.0000 1 325 31 31 PRO HG3 H 1.8430 0.0000 1 326 31 31 PRO HD2 H 3.4350 0.0000 1 327 31 31 PRO HD3 H 3.6940 0.0000 1 328 31 31 PRO CA C 63.3140 0.0000 1 329 31 31 PRO CB C 30.6350 0.0000 1 330 31 31 PRO CG C 26.4810 0.0000 1 331 31 31 PRO CD C 49.7210 0.0000 1 332 32 32 PHE H H 7.2460 0.0000 1 333 32 32 PHE HA H 4.7000 0.0000 1 334 32 32 PHE HB2 H 3.2170 0.0000 1 335 32 32 PHE HB3 H 3.0620 0.0000 1 336 32 32 PHE CA C 55.0500 0.0000 1 337 32 32 PHE CB C 39.1000 0.0000 1 338 32 32 PHE N N 116.2710 0.0000 1 339 33 33 GLY H H 7.7270 0.0000 1 340 33 33 GLY HA2 H 3.9120 0.0000 1 341 33 33 GLY HA3 H 3.8560 0.0000 1 342 33 33 GLY CA C 46.2960 0.0000 1 343 33 33 GLY N N 110.9010 0.0000 1 stop_ save_