data_34006 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Enterocin K1 in 50%/50% TFE/Water ; _BMRB_accession_number 34006 _BMRB_flat_file_name bmr34006.str _Entry_type original _Submission_date 2016-06-06 _Accession_date 2016-06-06 _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 Ovchinnikov K. . . 2 Kristiansen P. E. . 3 Diep D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 260 "13C chemical shifts" 149 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-05-11 update BMRB 'update entry citation' 2017-05-11 original author 'original release' stop_ _Original_release_date 2016-06-16 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Leaderless Bacteriocin Enterocin K1 Is Highly Potent against Enterococcus faecium: A Study on Structure, Target Spectrum and Receptor ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28515717 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ovchinnikov Kirill V. . 2 Kristiansen 'Per Eugen' E. . 3 Straume Daniel . . 4 Jensen Marianne S. . 5 Aleksandrzak-Piekarczyk Tamara . . 6 Nes Ingolf F. . 7 Diep Dzung B. . stop_ _Journal_abbreviation 'Front Microbiol' _Journal_name_full 'Frontiers in microbiology' _Journal_volume 8 _Journal_issue . _Journal_ISSN 1664-302X _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 774 _Page_last 774 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Enterococcin K1' _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 'Enterococcin K1' _Molecular_mass 4572.396 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; MKFKFNPTGTIVKKLTQYEI AWFKNKHGYYPWEIPRC ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 LYS 3 3 PHE 4 4 LYS 5 5 PHE 6 6 ASN 7 7 PRO 8 8 THR 9 9 GLY 10 10 THR 11 11 ILE 12 12 VAL 13 13 LYS 14 14 LYS 15 15 LEU 16 16 THR 17 17 GLN 18 18 TYR 19 19 GLU 20 20 ILE 21 21 ALA 22 22 TRP 23 23 PHE 24 24 LYS 25 25 ASN 26 26 LYS 27 27 HIS 28 28 GLY 29 29 TYR 30 30 TYR 31 31 PRO 32 32 TRP 33 33 GLU 34 34 ILE 35 35 PRO 36 36 ARG 37 37 CYS 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 . . . . . . 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 . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mM Enterococcin K1, 50 % U-D TFE, 50 % H2O, 0.2 mM na DSS, trifluoroethanol/water' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DSS 0.2 mM na $entity_1 1.0 mM 'natural abundance' H2O 50 % 'natural abundance' TFE 50 % U-D stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceII _Field_strength 600 _Details Cryoprobe save_ ############################# # NMR applied experiments # ############################# save_1H_proton_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H proton' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H 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 4 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS used as internal standard set equal to 0.00 ppm for the protein peak. 13C and 15N were calculated based on frequency ratios' 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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_ _Software_label $software_5 stop_ loop_ _Experiment_label '1H proton' 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 MET HA H 4.155 0.01 1 2 1 1 MET HB2 H 2.149 0.01 1 3 1 1 MET HB3 H 2.149 0.01 1 4 1 1 MET HG2 H 2.515 0.01 1 5 1 1 MET HG3 H 2.570 0.01 1 6 1 1 MET HE H 2.121 0.01 1 7 1 1 MET CA C 59.332 0.03 1 8 1 1 MET CB C 32.522 0.03 1 9 1 1 MET CG C 30.741 0.03 1 10 1 1 MET CE C 16.164 0.03 1 11 2 2 LYS H H 8.506 0.01 1 12 2 2 LYS HA H 4.405 0.01 1 13 2 2 LYS HB2 H 1.721 0.01 1 14 2 2 LYS HB3 H 1.774 0.01 1 15 2 2 LYS HG2 H 1.445 0.01 1 16 2 2 LYS HG3 H 1.385 0.01 1 17 2 2 LYS HD2 H 1.716 0.01 1 18 2 2 LYS HD3 H 1.716 0.01 1 19 2 2 LYS HE2 H 3.014 0.01 1 20 2 2 LYS HE3 H 3.014 0.01 1 21 2 2 LYS CA C 56.248 0.03 1 22 2 2 LYS CB C 33.334 0.03 1 23 2 2 LYS CG C 24.424 0.03 1 24 2 2 LYS CD C 28.761 0.03 1 25 2 2 LYS CE C 42.039 0.03 1 26 2 2 LYS N N 123.484 0.03 1 27 3 3 PHE H H 8.051 0.01 1 28 3 3 PHE HA H 4.651 0.01 1 29 3 3 PHE HB2 H 3.119 0.01 1 30 3 3 PHE HB3 H 2.998 0.01 1 31 3 3 PHE HD1 H 7.254 0.01 1 32 3 3 PHE HD2 H 7.254 0.01 1 33 3 3 PHE HE1 H 7.299 0.01 1 34 3 3 PHE HE2 H 7.299 0.01 1 35 3 3 PHE CB C 39.789 0.03 1 36 3 3 PHE CD1 C 131.594 0.03 1 37 3 3 PHE CD2 C 131.594 0.03 1 38 3 3 PHE N N 119.628 0.03 1 39 4 4 LYS H H 8.001 0.01 1 40 4 4 LYS HA H 4.338 0.01 1 41 4 4 LYS HB2 H 1.788 0.01 1 42 4 4 LYS HB3 H 1.708 0.01 1 43 4 4 LYS HG2 H 1.360 0.01 1 44 4 4 LYS HG3 H 1.408 0.01 1 45 4 4 LYS HD2 H 1.708 0.01 1 46 4 4 LYS HD3 H 1.708 0.01 1 47 4 4 LYS HE2 H 3.024 0.01 1 48 4 4 LYS HE3 H 3.024 0.01 1 49 4 4 LYS CA C 55.958 0.03 1 50 4 4 LYS CB C 33.266 0.03 1 51 4 4 LYS CG C 24.404 0.03 1 52 4 4 LYS CD C 28.944 0.03 1 53 4 4 LYS CE C 41.962 0.03 1 54 4 4 LYS N N 122.270 0.03 1 55 5 5 PHE H H 7.880 0.01 1 56 5 5 PHE HA H 4.608 0.01 1 57 5 5 PHE HB2 H 3.062 0.01 1 58 5 5 PHE HB3 H 3.062 0.01 1 59 5 5 PHE HD1 H 7.247 0.01 1 60 5 5 PHE HD2 H 7.247 0.01 1 61 5 5 PHE HE1 H 7.347 0.01 1 62 5 5 PHE HE2 H 7.347 0.01 1 63 5 5 PHE CB C 39.809 0.03 1 64 5 5 PHE CD1 C 131.594 0.03 1 65 5 5 PHE CD2 C 131.594 0.03 1 66 5 5 PHE CE1 C 129.551 0.03 1 67 5 5 PHE CE2 C 129.551 0.03 1 68 5 5 PHE N N 120.790 0.03 1 69 6 6 ASN H H 8.099 0.01 1 70 6 6 ASN HA H 4.990 0.01 1 71 6 6 ASN HB2 H 2.710 0.01 1 72 6 6 ASN HB3 H 2.993 0.01 1 73 6 6 ASN HD21 H 7.622 0.01 1 74 6 6 ASN HD22 H 6.826 0.01 1 75 6 6 ASN CA C 50.119 0.03 1 76 6 6 ASN CB C 38.981 0.03 1 77 6 6 ASN N N 121.225 0.03 1 78 6 6 ASN ND2 N 110.973 0.03 1 79 7 7 PRO HA H 4.434 0.01 1 80 7 7 PRO HB2 H 2.254 0.01 1 81 7 7 PRO HB3 H 2.134 0.01 1 82 7 7 PRO HG2 H 1.986 0.01 1 83 7 7 PRO HG3 H 1.986 0.01 1 84 7 7 PRO HD2 H 3.808 0.01 1 85 7 7 PRO HD3 H 3.533 0.01 1 86 7 7 PRO CA C 64.136 0.03 1 87 7 7 PRO CB C 31.535 0.03 1 88 7 7 PRO CG C 26.211 0.03 1 89 7 7 PRO CD C 50.245 0.03 1 90 8 8 THR H H 8.007 0.01 1 91 8 8 THR HA H 3.961 0.01 1 92 8 8 THR HB H 4.151 0.01 1 93 8 8 THR HG2 H 1.259 0.01 1 94 8 8 THR CA C 65.938 0.03 1 95 8 8 THR CB C 68.834 0.03 1 96 8 8 THR CG2 C 20.945 0.03 1 97 8 8 THR N N 113.523 0.03 1 98 9 9 GLY H H 8.211 0.01 1 99 9 9 GLY HA2 H 3.839 0.01 1 100 9 9 GLY HA3 H 3.892 0.01 1 101 9 9 GLY CA C 46.893 0.03 1 102 9 9 GLY N N 107.141 0.03 1 103 10 10 THR H H 7.808 0.01 1 104 10 10 THR HA H 4.049 0.01 1 105 10 10 THR HB H 4.339 0.01 1 106 10 10 THR HG2 H 1.340 0.01 1 107 10 10 THR CA C 66.134 0.03 1 108 10 10 THR CB C 68.930 0.03 1 109 10 10 THR CG2 C 21.188 0.03 1 110 10 10 THR N N 116.285 0.03 1 111 11 11 ILE H H 7.844 0.01 1 112 11 11 ILE HA H 3.780 0.01 1 113 11 11 ILE HB H 2.045 0.01 1 114 11 11 ILE HG12 H 1.708 0.01 1 115 11 11 ILE HG13 H 1.211 0.01 1 116 11 11 ILE HG2 H 0.983 0.01 1 117 11 11 ILE HD1 H 0.900 0.01 1 118 11 11 ILE CA C 64.962 0.03 1 119 11 11 ILE CB C 37.758 0.03 1 120 11 11 ILE CG1 C 28.517 0.03 1 121 11 11 ILE CG2 C 16.322 0.03 1 122 11 11 ILE CD1 C 12.026 0.03 1 123 11 11 ILE N N 122.329 0.03 1 124 12 12 VAL H H 8.164 0.01 1 125 12 12 VAL HA H 3.699 0.01 1 126 12 12 VAL HB H 2.165 0.01 1 127 12 12 VAL HG1 H 0.985 0.01 1 128 12 12 VAL HG2 H 1.100 0.01 1 129 12 12 VAL CA C 66.785 0.03 1 130 12 12 VAL CB C 32.507 0.03 1 131 12 12 VAL CG1 C 20.298 0.03 1 132 12 12 VAL CG2 C 21.961 0.03 1 133 12 12 VAL N N 118.503 0.03 1 134 13 13 LYS H H 8.034 0.01 1 135 13 13 LYS HA H 4.039 0.01 1 136 13 13 LYS HB2 H 2.013 0.01 1 137 13 13 LYS HB3 H 2.013 0.01 1 138 13 13 LYS HG2 H 1.457 0.01 1 139 13 13 LYS HG3 H 1.655 0.01 1 140 13 13 LYS HD2 H 1.738 0.01 1 141 13 13 LYS HD3 H 1.738 0.01 1 142 13 13 LYS HE2 H 2.986 0.01 1 143 13 13 LYS HE3 H 2.986 0.01 1 144 13 13 LYS CA C 58.497 0.03 1 145 13 13 LYS CB C 32.143 0.03 1 146 13 13 LYS CG C 25.132 0.03 1 147 13 13 LYS CD C 28.780 0.03 1 148 13 13 LYS CE C 41.979 0.03 1 149 13 13 LYS N N 121.835 0.03 1 150 14 14 LYS H H 8.049 0.01 1 151 14 14 LYS HA H 4.144 0.01 1 152 14 14 LYS HB2 H 2.074 0.01 1 153 14 14 LYS HB3 H 1.981 0.01 1 154 14 14 LYS HG2 H 1.560 0.01 1 155 14 14 LYS HG3 H 1.653 0.01 1 156 14 14 LYS HD2 H 1.741 0.01 1 157 14 14 LYS HD3 H 1.741 0.01 1 158 14 14 LYS HE2 H 2.996 0.01 1 159 14 14 LYS HE3 H 2.996 0.01 1 160 14 14 LYS CA C 55.400 0.03 1 161 14 14 LYS CB C 31.820 0.03 1 162 14 14 LYS CG C 24.737 0.03 1 163 14 14 LYS CD C 29.248 0.03 1 164 14 14 LYS CE C 41.989 0.03 1 165 14 14 LYS N N 120.586 0.03 1 166 15 15 LEU H H 8.824 0.01 1 167 15 15 LEU HA H 4.265 0.01 1 168 15 15 LEU HB2 H 1.923 0.01 1 169 15 15 LEU HB3 H 1.691 0.01 1 170 15 15 LEU HG H 1.920 0.01 1 171 15 15 LEU HD1 H 0.933 0.01 1 172 15 15 LEU HD2 H 0.902 0.01 1 173 15 15 LEU CA C 58.089 0.03 1 174 15 15 LEU CB C 41.617 0.03 1 175 15 15 LEU CG C 26.568 0.03 1 176 15 15 LEU CD1 C 24.073 0.03 1 177 15 15 LEU CD2 C 22.217 0.03 1 178 15 15 LEU N N 119.632 0.03 1 179 16 16 THR H H 8.340 0.01 1 180 16 16 THR HA H 4.060 0.01 1 181 16 16 THR HB H 4.433 0.01 1 182 16 16 THR HG2 H 1.356 0.01 1 183 16 16 THR CA C 67.225 0.03 1 184 16 16 THR CB C 68.738 0.03 1 185 16 16 THR CG2 C 20.303 0.03 1 186 16 16 THR N N 114.837 0.03 1 187 17 17 GLN H H 8.140 0.01 1 188 17 17 GLN HA H 4.063 0.01 1 189 17 17 GLN HB2 H 2.229 0.01 1 190 17 17 GLN HB3 H 2.389 0.01 1 191 17 17 GLN HG2 H 2.406 0.01 1 192 17 17 GLN HG3 H 2.714 0.01 1 193 17 17 GLN HE21 H 6.685 0.01 1 194 17 17 GLN HE22 H 7.082 0.01 1 195 17 17 GLN CA C 59.657 0.03 1 196 17 17 GLN CB C 28.141 0.03 1 197 17 17 GLN CG C 34.247 0.03 1 198 17 17 GLN N N 119.628 0.03 1 199 17 17 GLN NE2 N 108.716 0.03 1 200 18 18 TYR H H 8.224 0.01 1 201 18 18 TYR HA H 4.361 0.01 1 202 18 18 TYR HB2 H 3.269 0.01 1 203 18 18 TYR HB3 H 3.269 0.01 1 204 18 18 TYR HD1 H 7.157 0.01 1 205 18 18 TYR HD2 H 7.157 0.01 1 206 18 18 TYR HE1 H 6.792 0.01 1 207 18 18 TYR HE2 H 6.792 0.01 1 208 18 18 TYR CA C 56.285 0.03 1 209 18 18 TYR CB C 37.648 0.03 1 210 18 18 TYR CD1 C 132.614 0.03 1 211 18 18 TYR CD2 C 132.614 0.03 1 212 18 18 TYR CE1 C 117.571 0.03 1 213 18 18 TYR CE2 C 117.571 0.03 1 214 18 18 TYR N N 119.657 0.03 1 215 19 19 GLU H H 8.595 0.01 1 216 19 19 GLU HA H 4.176 0.01 1 217 19 19 GLU HB2 H 2.338 0.01 1 218 19 19 GLU HB3 H 2.507 0.01 1 219 19 19 GLU HG2 H 2.829 0.01 1 220 19 19 GLU HG3 H 2.621 0.01 1 221 19 19 GLU CA C 59.368 0.03 1 222 19 19 GLU CB C 27.857 0.03 1 223 19 19 GLU CG C 32.904 0.03 1 224 19 19 GLU N N 118.769 0.03 1 225 20 20 ILE H H 8.520 0.01 1 226 20 20 ILE HA H 3.843 0.01 1 227 20 20 ILE HB H 2.129 0.01 1 228 20 20 ILE HG12 H 2.082 0.01 1 229 20 20 ILE HG13 H 1.246 0.01 1 230 20 20 ILE HG2 H 1.166 0.01 1 231 20 20 ILE HD1 H 1.021 0.01 1 232 20 20 ILE CA C 65.645 0.03 1 233 20 20 ILE CB C 37.978 0.03 1 234 20 20 ILE CG1 C 29.195 0.03 1 235 20 20 ILE CG2 C 17.693 0.03 1 236 20 20 ILE CD1 C 12.840 0.03 1 237 20 20 ILE N N 119.831 0.03 1 238 21 21 ALA H H 8.232 0.01 1 239 21 21 ALA HA H 4.144 0.01 1 240 21 21 ALA HB H 1.595 0.01 1 241 21 21 ALA CA C 55.033 0.03 1 242 21 21 ALA CB C 17.515 0.03 1 243 21 21 ALA N N 122.532 0.03 1 244 22 22 TRP H H 8.877 0.01 1 245 22 22 TRP HA H 4.174 0.01 1 246 22 22 TRP HB2 H 3.142 0.01 1 247 22 22 TRP HB3 H 3.444 0.01 1 248 22 22 TRP HD1 H 7.051 0.01 1 249 22 22 TRP HE1 H 9.726 0.01 1 250 22 22 TRP HE3 H 7.593 0.01 1 251 22 22 TRP HZ2 H 7.445 0.01 1 252 22 22 TRP HZ3 H 7.147 0.01 1 253 22 22 TRP HH2 H 7.220 0.01 1 254 22 22 TRP CA C 60.979 0.03 1 255 22 22 TRP CB C 28.488 0.03 1 256 22 22 TRP CD1 C 126.599 0.03 1 257 22 22 TRP CE3 C 120.616 0.03 1 258 22 22 TRP CZ2 C 114.096 0.03 1 259 22 22 TRP CZ3 C 121.315 0.03 1 260 22 22 TRP CH2 C 123.994 0.03 1 261 22 22 TRP N N 120.488 0.03 1 262 22 22 TRP NE1 N 127.061 0.03 1 263 23 23 PHE H H 8.780 0.01 1 264 23 23 PHE HA H 3.926 0.01 1 265 23 23 PHE HB2 H 3.459 0.01 1 266 23 23 PHE HB3 H 3.425 0.01 1 267 23 23 PHE HD1 H 7.360 0.01 1 268 23 23 PHE HD2 H 7.360 0.01 1 269 23 23 PHE HE1 H 7.070 0.01 1 270 23 23 PHE HE2 H 7.070 0.01 1 271 23 23 PHE CB C 39.138 0.03 1 272 23 23 PHE CD1 C 131.023 0.03 1 273 23 23 PHE CD2 C 131.023 0.03 1 274 23 23 PHE CE1 C 131.233 0.03 1 275 23 23 PHE CE2 C 131.233 0.03 1 276 24 24 LYS H H 8.787 0.01 1 277 24 24 LYS HA H 4.036 0.01 1 278 24 24 LYS HB2 H 1.930 0.01 1 279 24 24 LYS HB3 H 1.930 0.01 1 280 24 24 LYS HG2 H 1.180 0.01 1 281 24 24 LYS HG3 H 1.180 0.01 1 282 24 24 LYS HD2 H 0.925 0.01 1 283 24 24 LYS HD3 H 1.204 0.01 1 284 24 24 LYS HE2 H 2.751 0.01 1 285 24 24 LYS HE3 H 2.751 0.01 1 286 24 24 LYS CA C 60.331 0.03 1 287 24 24 LYS CB C 31.580 0.03 1 288 24 24 LYS CG C 24.577 0.03 1 289 24 24 LYS CD C 28.383 0.03 1 290 24 24 LYS CE C 42.131 0.03 1 291 25 25 ASN H H 8.307 0.01 1 292 25 25 ASN HA H 4.390 0.01 1 293 25 25 ASN HB2 H 2.802 0.01 1 294 25 25 ASN HB3 H 2.661 0.01 1 295 25 25 ASN HD21 H 7.153 0.01 1 296 25 25 ASN HD22 H 6.614 0.01 1 297 25 25 ASN CA C 55.642 0.03 1 298 25 25 ASN CB C 38.694 0.03 1 299 25 25 ASN N N 118.351 0.03 1 300 25 25 ASN ND2 N 110.390 0.03 1 301 26 26 LYS H H 7.825 0.01 1 302 26 26 LYS HA H 3.961 0.01 1 303 26 26 LYS HB2 H 1.222 0.01 1 304 26 26 LYS HB3 H 1.239 0.01 1 305 26 26 LYS HG2 H 0.882 0.01 1 306 26 26 LYS HG3 H 0.750 0.01 1 307 26 26 LYS HD2 H 1.316 0.01 1 308 26 26 LYS HD3 H 1.316 0.01 1 309 26 26 LYS HE2 H 2.644 0.01 1 310 26 26 LYS HE3 H 2.731 0.01 1 311 26 26 LYS CA C 56.275 0.03 1 312 26 26 LYS CB C 31.875 0.03 1 313 26 26 LYS CG C 23.431 0.03 1 314 26 26 LYS CD C 27.745 0.03 1 315 26 26 LYS CE C 41.890 0.03 1 316 26 26 LYS N N 116.666 0.03 1 317 27 27 HIS H H 7.972 0.01 1 318 27 27 HIS HA H 4.448 0.01 1 319 27 27 HIS HB2 H 2.767 0.01 1 320 27 27 HIS HB3 H 2.465 0.01 1 321 27 27 HIS HD2 H 6.482 0.01 1 322 27 27 HIS HE1 H 8.127 0.01 1 323 27 27 HIS CA C 55.538 0.03 1 324 27 27 HIS CB C 28.592 0.03 1 325 27 27 HIS CD2 C 119.698 0.03 1 326 27 27 HIS CE1 C 135.109 0.03 1 327 27 27 HIS N N 121.283 0.03 1 328 28 28 GLY H H 8.194 0.01 1 329 28 28 GLY HA2 H 3.712 0.01 1 330 28 28 GLY HA3 H 4.093 0.01 1 331 28 28 GLY CA C 44.810 0.03 1 332 28 28 GLY N N 107.141 0.03 1 333 29 29 TYR H H 7.136 0.01 1 334 29 29 TYR HA H 4.567 0.01 1 335 29 29 TYR HB2 H 2.966 0.01 1 336 29 29 TYR HB3 H 2.847 0.01 1 337 29 29 TYR HD1 H 7.010 0.01 1 338 29 29 TYR HD2 H 7.010 0.01 1 339 29 29 TYR HE1 H 6.793 0.01 1 340 29 29 TYR HE2 H 6.793 0.01 1 341 29 29 TYR CA C 55.614 0.03 1 342 29 29 TYR CB C 39.469 0.03 1 343 29 29 TYR CD1 C 133.817 0.03 1 344 29 29 TYR CD2 C 133.817 0.03 1 345 29 29 TYR CE1 C 117.535 0.03 1 346 29 29 TYR CE2 C 117.535 0.03 1 347 30 30 TYR H H 8.092 0.01 1 348 30 30 TYR HA H 4.363 0.01 1 349 30 30 TYR HB2 H 3.429 0.01 1 350 30 30 TYR HB3 H 3.429 0.01 1 351 30 30 TYR HD1 H 6.941 0.01 1 352 30 30 TYR HD2 H 6.941 0.01 1 353 30 30 TYR HE1 H 6.872 0.01 1 354 30 30 TYR HE2 H 6.872 0.01 1 355 30 30 TYR CA C 61.203 0.03 1 356 30 30 TYR CB C 39.146 0.03 1 357 30 30 TYR CD1 C 132.825 0.03 1 358 30 30 TYR CD2 C 132.825 0.03 1 359 30 30 TYR CE1 C 117.775 0.03 1 360 30 30 TYR CE2 C 117.775 0.03 1 361 30 30 TYR N N 121.254 0.03 1 362 31 31 PRO HA H 3.909 0.01 1 363 31 31 PRO HB2 H 1.836 0.01 1 364 31 31 PRO HB3 H 1.749 0.01 1 365 31 31 PRO HG2 H 1.508 0.01 1 366 31 31 PRO HG3 H 1.953 0.01 1 367 31 31 PRO HD2 H 3.241 0.01 1 368 31 31 PRO HD3 H 3.457 0.01 1 369 31 31 PRO CA C 65.148 0.03 1 370 31 31 PRO CB C 30.883 0.03 1 371 31 31 PRO CG C 26.675 0.03 1 372 31 31 PRO CD C 49.628 0.03 1 373 32 32 TRP H H 6.354 0.01 1 374 32 32 TRP HA H 4.757 0.01 1 375 32 32 TRP HB2 H 3.222 0.01 1 376 32 32 TRP HB3 H 3.541 0.01 1 377 32 32 TRP HD1 H 7.133 0.01 1 378 32 32 TRP HE1 H 10.022 0.01 1 379 32 32 TRP HE3 H 7.544 0.01 1 380 32 32 TRP HZ2 H 6.903 0.01 1 381 32 32 TRP HZ3 H 7.143 0.01 1 382 32 32 TRP HH2 H 6.965 0.01 1 383 32 32 TRP CB C 26.825 0.03 1 384 32 32 TRP CD1 C 126.806 0.03 1 385 32 32 TRP CE3 C 118.891 0.03 1 386 32 32 TRP CZ2 C 115.169 0.03 1 387 32 32 TRP CZ3 C 121.970 0.03 1 388 32 32 TRP CH2 C 124.677 0.03 1 389 32 32 TRP NE1 N 130.226 0.03 1 390 33 33 GLU H H 7.663 0.01 1 391 33 33 GLU HA H 4.447 0.01 1 392 33 33 GLU HB2 H 2.204 0.01 1 393 33 33 GLU HB3 H 2.187 0.01 1 394 33 33 GLU HG2 H 2.062 0.01 1 395 33 33 GLU HG3 H 2.395 0.01 1 396 33 33 GLU CA C 56.203 0.03 1 397 33 33 GLU CB C 29.852 0.03 1 398 33 33 GLU CG C 35.178 0.03 1 399 33 33 GLU N N 120.682 0.03 1 400 34 34 ILE H H 7.372 0.01 1 401 34 34 ILE HA H 4.284 0.01 1 402 34 34 ILE HB H 1.867 0.01 1 403 34 34 ILE HG12 H 1.575 0.01 1 404 34 34 ILE HG13 H 1.189 0.01 1 405 34 34 ILE HG2 H 0.959 0.01 1 406 34 34 ILE HD1 H 0.891 0.01 1 407 34 34 ILE CA C 58.705 0.03 1 408 34 34 ILE CB C 38.639 0.03 1 409 34 34 ILE CG1 C 27.087 0.03 1 410 34 34 ILE CG2 C 16.314 0.03 1 411 34 34 ILE CD1 C 12.077 0.03 1 412 34 34 ILE N N 120.216 0.03 1 413 35 35 PRO HA H 4.257 0.01 1 414 35 35 PRO HB2 H 1.941 0.01 1 415 35 35 PRO HB3 H 2.170 0.01 1 416 35 35 PRO HG2 H 2.011 0.01 1 417 35 35 PRO HG3 H 1.863 0.01 1 418 35 35 PRO HD2 H 3.718 0.01 1 419 35 35 PRO HD3 H 3.545 0.01 1 420 35 35 PRO CA C 63.107 0.03 1 421 35 35 PRO CB C 31.547 0.03 1 422 35 35 PRO CG C 26.958 0.03 1 423 35 35 PRO CD C 50.437 0.03 1 424 36 36 ARG H H 7.935 0.01 1 425 36 36 ARG HA H 4.448 0.01 1 426 36 36 ARG HB2 H 1.939 0.01 1 427 36 36 ARG HB3 H 1.819 0.01 1 428 36 36 ARG HG2 H 1.724 0.01 1 429 36 36 ARG HG3 H 1.724 0.01 1 430 36 36 ARG HD2 H 3.247 0.01 1 431 36 36 ARG HD3 H 3.247 0.01 1 432 36 36 ARG HE H 7.203 0.01 1 433 36 36 ARG CB C 30.911 0.03 1 434 36 36 ARG CG C 26.739 0.03 1 435 36 36 ARG CD C 43.095 0.03 1 436 36 36 ARG N N 120.035 0.03 1 437 36 36 ARG NE N 120.439 0.03 1 438 37 37 CYS H H 7.919 0.01 1 439 37 37 CYS HA H 4.530 0.01 1 440 37 37 CYS HB2 H 2.996 0.01 1 441 37 37 CYS HB3 H 2.996 0.01 1 442 37 37 CYS CA C 58.179 0.03 1 443 37 37 CYS CB C 28.383 0.03 1 444 37 37 CYS N N 120.819 0.03 1 stop_ save_