data_30793 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of lantibiotic from Paenibacillus kyungheensis ; _BMRB_accession_number 30793 _BMRB_flat_file_name bmr30793.str _Entry_type original _Submission_date 2020-09-08 _Accession_date 2020-09-08 _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 Karczewski J. . . 2 Diehl C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 208 "13C chemical shifts" 98 "15N chemical shifts" 35 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-20 original BMRB . stop_ _Original_release_date 2020-10-06 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation, Characterization and Structure Elucidation of a Novel Lantibiotic from Paenibacillus kyungheensis ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Karczewski J. . . 2 Krasucki S. P. . 3 Asare-Okai P. N. . 4 Diehl C. . . 5 Friedman P. . . 6 Brown C. M. . 7 Maezato Y. . . 8 Streatfield S. J. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Lantibiotic CMB001' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 3456.045 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 32 _Mol_residue_sequence ; WKSQXFCTPGCVTGVLQXCF IQTATCNCHIXK ; loop_ _Residue_seq_code _Residue_label 1 TRP 2 LYS 3 SER 4 GLN 5 DHA 6 PHE 7 CYS 8 THR 9 PRO 10 GLY 11 CYS 12 VAL 13 THR 14 GLY 15 VAL 16 LEU 17 GLN 18 MDH 19 CYS 20 PHE 21 ILE 22 GLN 23 THR 24 ALA 25 THR 26 CYS 27 ASN 28 CYS 29 HIS 30 ILE 31 DHA 32 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_MDH _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common N-METHYLDEHYDROBUTYRINE _BMRB_code MDH _PDB_code MDH _Standard_residue_derivative . _Molecular_mass 115.130 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CM CM C . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? HXT HXT H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CM ? ? SING N CA ? ? SING N H ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? SING CA C ? ? DOUB CA CB ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? stop_ 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 'Paenibacillus kyungheensis' 1452732 Bacteria . Paenibacillus kyungheensis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 na . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '5.7 mM CMB001, DMSO' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 5.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name GROMACS _Version . loop_ _Vendor _Address _Electronic_address 'Lindahl, Abraham, Hess, van der Spoel' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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_ save_2D_1H-1H_TOCSY_7 _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 . M pressure 1 . bar temperature 298 . 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 0.0 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 internal indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D 1H-1H 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 unit_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 3.124 0.006 1 2 1 1 TRP HB2 H 2.319 0.007 2 3 1 1 TRP HB3 H 2.044 0.009 2 4 1 1 TRP HD1 H 6.283 0.007 1 5 1 1 TRP HE1 H 10.043 0.002 1 6 1 1 TRP HE3 H 6.42 0.003 1 7 1 1 TRP HZ2 H 6.778 0.004 1 8 1 1 TRP HZ3 H 6.15 0.006 1 9 1 1 TRP HH2 H 6.062 0.003 1 10 1 1 TRP CA C 55.681 . 1 11 1 1 TRP CB C 30.641 0.012 1 12 1 1 TRP CD1 C 128.455 . 1 13 1 1 TRP CE3 C 114.698 . 1 14 1 1 TRP CZ2 C 121.762 . 1 15 1 1 TRP CZ3 C 124.435 . 1 16 1 1 TRP CH2 C 121.678 . 1 17 1 1 TRP N N 114.347 . 1 18 1 1 TRP NE1 N 131.031 . 1 19 2 2 LYS H H 7.954 0.003 1 20 2 2 LYS HA H 3.37 0.004 1 21 2 2 LYS HB2 H 0.673 0.005 2 22 2 2 LYS HB3 H 0.761 0.003 2 23 2 2 LYS HG2 H 0.459 0.004 2 24 2 2 LYS HG3 H 0.381 0.003 2 25 2 2 LYS HD2 H 0.605 0.006 2 26 2 2 LYS HD3 H 0.606 0.007 2 27 2 2 LYS HE2 H 1.82 0.004 2 28 2 2 LYS HE3 H 1.82 0.004 2 29 2 2 LYS CA C 56.495 . 1 30 2 2 LYS CB C 34.369 0.008 1 31 2 2 LYS CG C 25.413 0.009 1 32 2 2 LYS CD C 29.875 . 1 33 2 2 LYS CE C 41.853 . 1 34 2 2 LYS N N 119.421 . 1 35 3 3 SER H H 7.61 0.003 1 36 3 3 SER HA H 3.513 0.008 1 37 3 3 SER CA C 56.056 . 1 38 3 3 SER CB C 37.119 0.006 1 39 3 3 SER N N 116.337 . 1 40 4 4 GLN H H 7.284 0.003 1 41 4 4 GLN HA H 3.136 0.002 1 42 4 4 GLN HB2 H 1.082 0.005 2 43 4 4 GLN HB3 H 0.946 0.004 2 44 4 4 GLN HG2 H 1.082 0.005 2 45 4 4 GLN HG3 H 1.143 0.005 2 46 4 4 GLN HE21 H 6.398 0.004 1 47 4 4 GLN HE22 H 6.394 . 1 48 4 4 GLN CA C 56.811 . 1 49 4 4 GLN CB C 28.212 0.015 1 50 4 4 GLN CG C 34.716 0.029 1 51 4 4 GLN N N 115.966 . 1 52 4 4 GLN NE2 N 106.543 . 1 53 5 5 DHA H H 7.858 0.003 1 54 5 5 DHA N N 114.133 . 1 55 5 5 DHA CB C 107.038 0.009 1 56 5 5 DHA HB1 H 4.979 0.001 1 57 5 5 DHA HB2 H 4.283 0.001 1 58 6 6 PHE H H 6.996 0.006 1 59 6 6 PHE HA H 3.716 0.001 1 60 6 6 PHE HB2 H 1.918 0.005 2 61 6 6 PHE HB3 H 2.152 0.004 2 62 6 6 PHE HD1 H 6.25 0.006 1 63 6 6 PHE HD2 H 6.247 0.003 1 64 6 6 PHE HE1 H 6.204 . 1 65 6 6 PHE HE2 H 6.204 . 1 66 6 6 PHE HZ H 6.276 0.009 1 67 6 6 PHE CA C 57.248 . 1 68 6 6 PHE CB C 37.613 0.022 1 69 6 6 PHE CD1 C 132.635 . 1 70 6 6 PHE CD2 C 132.635 . 1 71 6 6 PHE CE1 C 129.333 . 1 72 6 6 PHE CE2 C 129.333 . 1 73 6 6 PHE CZ C 131.318 . 1 74 6 6 PHE N N 114.446 . 1 75 7 7 CYS H H 7.122 0.003 1 76 7 7 CYS HA H 3.267 0.003 1 77 7 7 CYS CA C 57.692 . 1 78 7 7 CYS N N 125.15 . 1 79 8 8 THR H H 7.38 0.003 1 80 8 8 THR HA H 4.025 0.003 1 81 8 8 THR HB H 2.47 0.003 1 82 8 8 THR HG2 H 0.241 0.008 1 83 8 8 THR HG2 H 0.241 0.008 1 84 8 8 THR HG2 H 0.241 0.008 1 85 8 8 THR CA C 60.155 . 1 86 8 8 THR N N 108.867 . 1 87 9 9 PRO HA H 3.471 0.005 1 88 9 9 PRO HB2 H 0.676 0.004 2 89 9 9 PRO HB3 H 1.251 0.009 2 90 9 9 PRO HG2 H 0.975 0.001 2 91 9 9 PRO HG3 H 0.806 0.002 2 92 9 9 PRO HD2 H 2.325 0.002 1 93 9 9 PRO HD3 H 2.325 0.002 1 94 9 9 PRO CA C 66.303 . 1 95 9 9 PRO CB C 31.727 0.001 1 96 9 9 PRO CG C 29.024 0.001 1 97 9 9 PRO CD C 50.936 . 1 98 10 10 GLY H H 7.311 0.002 1 99 10 10 GLY HA2 H 3.315 0.005 2 100 10 10 GLY HA3 H 3.315 0.005 2 101 10 10 GLY CA C 45.007 . 1 102 10 10 GLY N N 99.211 . 1 103 11 11 CYS H H 6.523 0.002 1 104 11 11 CYS HA H 3.002 0.003 1 105 11 11 CYS HB2 H 1.978 0.003 1 106 11 11 CYS HB3 H 1.978 0.003 1 107 11 11 CYS CA C 55.876 . 1 108 11 11 CYS CB C 39.919 0.01 1 109 11 11 CYS N N 115.624 . 1 110 12 12 VAL H H 7.284 0.003 1 111 12 12 VAL HA H 3.14 0.004 1 112 12 12 VAL HB H 0.949 0.005 1 113 12 12 VAL HG1 H -0.095 0.009 2 114 12 12 VAL HG1 H -0.095 0.009 2 115 12 12 VAL HG1 H -0.095 0.009 2 116 12 12 VAL HG2 H -0.095 0.009 2 117 12 12 VAL HG2 H -0.095 0.009 2 118 12 12 VAL HG2 H -0.095 0.009 2 119 12 12 VAL CA C 56.811 . 1 120 12 12 VAL CB C 33.206 . 1 121 12 12 VAL CG1 C 21.532 . 2 122 12 12 VAL CG2 C 22.248 . 2 123 12 12 VAL N N 115.966 . 1 124 13 13 THR H H 6.991 0.004 1 125 13 13 THR HA H 3.473 0.004 1 126 13 13 THR HB H 2.455 0.003 1 127 13 13 THR HG2 H 0.218 0.003 1 128 13 13 THR HG2 H 0.218 0.003 1 129 13 13 THR HG2 H 0.218 0.003 1 130 13 13 THR CA C 57.056 . 1 131 13 13 THR CB C 40.487 . 1 132 13 13 THR CG2 C 22.871 . 1 133 13 13 THR N N 112.543 . 1 134 14 14 GLY H H 7.432 0.005 1 135 14 14 GLY HA2 H 2.903 0.006 2 136 14 14 GLY HA3 H 3.162 0.005 2 137 14 14 GLY CA C 44.784 0 1 138 14 14 GLY N N 106.014 . 1 139 15 15 VAL H H 7.592 0.006 1 140 15 15 VAL HA H 3.239 0.005 1 141 15 15 VAL HB H 1.055 0.004 1 142 15 15 VAL HG1 H -0.012 0.003 2 143 15 15 VAL HG1 H -0.012 0.003 2 144 15 15 VAL HG1 H -0.012 0.003 2 145 15 15 VAL HG2 H -0.012 0.003 2 146 15 15 VAL HG2 H -0.012 0.003 2 147 15 15 VAL HG2 H -0.012 0.003 2 148 15 15 VAL CA C 64.021 . 1 149 15 15 VAL CB C 31.994 . 1 150 15 15 VAL CG1 C 21.541 . 2 151 15 15 VAL CG2 C 21.79 . 2 152 15 15 VAL N N 116.337 . 1 153 16 16 LEU H H 6.778 0.003 1 154 16 16 LEU HA H 3.155 0.009 1 155 16 16 LEU HB2 H 0.528 0.005 2 156 16 16 LEU HB3 H 0.731 0.004 2 157 16 16 LEU HG H 0.599 0.003 1 158 16 16 LEU HD1 H -0.137 0.005 2 159 16 16 LEU HD1 H -0.137 0.005 2 160 16 16 LEU HD1 H -0.137 0.005 2 161 16 16 LEU HD2 H -0.089 0.003 2 162 16 16 LEU HD2 H -0.089 0.003 2 163 16 16 LEU HD2 H -0.089 0.003 2 164 16 16 LEU CA C 59.712 . 1 165 16 16 LEU CB C 41.592 0.002 1 166 16 16 LEU CG C 27.487 . 1 167 16 16 LEU CD1 C 23.481 . 2 168 16 16 LEU CD2 C 26.368 . 2 169 16 16 LEU N N 114.5 . 1 170 17 17 GLN H H 7.172 0.004 1 171 17 17 GLN HA H 3.119 0.003 1 172 17 17 GLN HB2 H 0.528 0.005 2 173 17 17 GLN HB3 H 0.601 0.003 2 174 17 17 GLN HG2 H 0.73 0.004 2 175 17 17 GLN HG3 H 0.73 0.005 2 176 17 17 GLN HE21 H 6.419 0.021 1 177 17 17 GLN HE22 H 6.419 0.021 1 178 17 17 GLN CA C 55.681 . 1 179 17 17 GLN N N 114.301 . 1 180 17 17 GLN NE2 N 107.204 . 1 181 18 18 MDH H H 7.043 0.007 1 182 18 18 MDH N N 114.693 . 1 183 18 18 MDH CB C 135.652 . 1 184 18 18 MDH CG C 16.315 . 1 185 18 18 MDH HB H 5.636 0.005 1 186 18 18 MDH HG1 H 0.618 0.004 1 187 18 18 MDH HG2 H 0.618 0.004 1 188 18 18 MDH HG3 H 0.618 0.004 1 189 19 19 CYS H H 7.043 0.006 1 190 19 19 CYS HA H 3.498 0.016 1 191 19 19 CYS HB2 H 1.925 0.002 1 192 19 19 CYS HB3 H 1.925 0.002 1 193 19 19 CYS CA C 57.056 . 1 194 19 19 CYS CB C 40.028 0.017 1 195 19 19 CYS N N 114.693 . 1 196 20 20 PHE H H 7.864 0.005 1 197 20 20 PHE HA H 3.469 0.008 1 198 20 20 PHE HB2 H 2.236 0.006 2 199 20 20 PHE HB3 H 2.015 0.008 2 200 20 20 PHE HD1 H 6.271 0.013 1 201 20 20 PHE HD2 H 6.271 0.013 1 202 20 20 PHE HE1 H 6.247 0.005 1 203 20 20 PHE HE2 H 6.247 0.005 1 204 20 20 PHE HZ H 6.293 0.004 1 205 20 20 PHE CA C 58.009 . 1 206 20 20 PHE CB C 37.934 0.009 1 207 20 20 PHE CD1 C 132.284 . 1 208 20 20 PHE CD2 C 132.284 . 1 209 20 20 PHE CE1 C 129.467 . 1 210 20 20 PHE CE2 C 129.467 . 1 211 20 20 PHE CZ C 131.318 . 1 212 20 20 PHE N N 120.26 . 1 213 21 21 ILE H H 6.773 0.006 1 214 21 21 ILE HA H 3.162 0.004 1 215 21 21 ILE HB H 0.73 0.004 1 216 21 21 ILE HG12 H 0.124 0.005 1 217 21 21 ILE HG13 H 0.124 0.005 1 218 21 21 ILE HG2 H -0.139 0.009 1 219 21 21 ILE HG2 H -0.139 0.009 1 220 21 21 ILE HG2 H -0.139 0.009 1 221 21 21 ILE HD1 H -0.142 0.009 1 222 21 21 ILE HD1 H -0.142 0.009 1 223 21 21 ILE HD1 H -0.142 0.009 1 224 21 21 ILE CA C 59.712 . 1 225 21 21 ILE CB C 39.286 . 1 226 21 21 ILE CG1 C 27.557 . 1 227 21 21 ILE CG2 C 18.334 . 1 228 21 21 ILE CD1 C 14.03 . 1 229 21 21 ILE N N 114.5 . 1 230 22 22 GLN H H 7.42 0.002 1 231 22 22 GLN HA H 3.256 0.006 1 232 22 22 GLN HB2 H 0.854 0.003 1 233 22 22 GLN HB3 H 0.854 0.003 1 234 22 22 GLN HG2 H 1.114 0.005 2 235 22 22 GLN HG3 H 1.232 0.008 2 236 22 22 GLN HE21 H 6.411 0.007 1 237 22 22 GLN HE22 H 6.403 0.002 1 238 22 22 GLN CA C 57.067 . 1 239 22 22 GLN CB C 29.766 . 1 240 22 22 GLN CG C 34.634 0.001 1 241 22 22 GLN N N 123.28 . 1 242 22 22 GLN NE2 N 108.233 . 1 243 23 23 THR H H 7.698 0.004 1 244 23 23 THR HA H 3.656 0.005 1 245 23 23 THR HB H 2.432 0.004 1 246 23 23 THR HG2 H 0.32 0.008 1 247 23 23 THR HG2 H 0.32 0.008 1 248 23 23 THR HG2 H 0.32 0.008 1 249 23 23 THR CA C 61.899 . 1 250 23 23 THR CG2 C 23.629 . 1 251 23 23 THR N N 112.663 . 1 252 24 24 ALA H H 7.118 0.004 1 253 24 24 ALA HA H 3.621 0.002 1 254 24 24 ALA HB H 0.342 0.004 1 255 24 24 ALA HB H 0.342 0.004 1 256 24 24 ALA HB H 0.342 0.004 1 257 24 24 ALA CA C 52.003 . 1 258 24 24 ALA CB C 18.779 . 1 259 24 24 ALA N N 115.179 . 1 260 25 25 THR H H 7.545 0.003 1 261 25 25 THR HA H 3.786 0.005 1 262 25 25 THR HB H 2.506 . 1 263 25 25 THR HG2 H 0.283 0.004 1 264 25 25 THR HG2 H 0.283 0.004 1 265 25 25 THR HG2 H 0.283 0.004 1 266 25 25 THR CA C 60.986 0.008 1 267 25 25 THR CG2 C 24.016 0 1 268 25 25 THR N N 111.753 . 1 269 26 26 CYS H H 6.353 0.004 1 270 26 26 CYS HA H 3.138 0.004 1 271 26 26 CYS HB2 H 2.312 0.004 1 272 26 26 CYS HB3 H 2.312 0.004 1 273 26 26 CYS CA C 55.681 . 1 274 26 26 CYS CB C 40.88 0.024 1 275 26 26 CYS N N 113.227 . 1 276 27 27 ASN H H 7.127 0.005 1 277 27 27 ASN HA H 3.55 0.004 1 278 27 27 ASN HB2 H 1.536 0.006 2 279 27 27 ASN HB3 H 1.703 0.006 2 280 27 27 ASN CA C 53.006 . 1 281 27 27 ASN CB C 38.52 0.009 1 282 27 27 ASN N N 113.26 . 1 283 28 28 CYS H H 6.762 0.001 1 284 28 28 CYS HA H 2.804 0.005 1 285 28 28 CYS HB2 H 1.852 0.004 1 286 28 28 CYS HB3 H 1.852 0.004 1 287 28 28 CYS CA C 57.976 . 1 288 28 28 CYS CB C 40.503 0.016 1 289 28 28 CYS N N 117.148 . 1 290 29 29 HIS H H 7.472 0.004 1 291 29 29 HIS HA H 3.656 0.006 1 292 29 29 HIS HB2 H 2.155 0.006 2 293 29 29 HIS HB3 H 1.986 0.008 2 294 29 29 HIS HD2 H 6.372 0.003 1 295 29 29 HIS HE1 H 7.955 0.002 1 296 29 29 HIS CA C 54.727 . 1 297 29 29 HIS CB C 29.839 0.014 1 298 29 29 HIS CD2 C 120.085 . 1 299 29 29 HIS CE1 C 136.748 . 1 300 29 29 HIS N N 114.402 . 1 301 30 30 ILE H H 7.05 0.006 1 302 30 30 ILE HA H 3.38 0.005 1 303 30 30 ILE HB H 0.836 0.003 1 304 30 30 ILE HG12 H 0.155 0.015 2 305 30 30 ILE HG13 H 0.456 0.007 2 306 30 30 ILE HG2 H -0.117 0.008 1 307 30 30 ILE HG2 H -0.117 0.008 1 308 30 30 ILE HG2 H -0.117 0.008 1 309 30 30 ILE HD1 H -0.121 0.01 1 310 30 30 ILE HD1 H -0.121 0.01 1 311 30 30 ILE HD1 H -0.121 0.01 1 312 30 30 ILE CA C 61.057 . 1 313 30 30 ILE CB C 39.542 . 1 314 30 30 ILE CG1 C 27.417 0.028 1 315 30 30 ILE CG2 C 18.455 . 1 316 30 30 ILE CD1 C 14.24 . 1 317 30 30 ILE N N 114.347 . 1 318 31 31 DHA H H 8.239 0.001 1 319 31 31 DHA N N 125.476 . 1 320 31 31 DHA CB C 107.211 0.005 1 321 31 31 DHA HB1 H 5.205 0 1 322 31 31 DHA HB2 H 4.635 0 1 323 32 32 LYS H H 7.555 0.006 1 324 32 32 LYS HA H 3.285 0.007 1 325 32 32 LYS HB2 H 0.767 0.006 2 326 32 32 LYS HB3 H 0.835 0.003 2 327 32 32 LYS HG2 H 0.43 0.022 2 328 32 32 LYS HG3 H 0.585 0.002 2 329 32 32 LYS HD2 H 0.594 0.006 2 330 32 32 LYS HD3 H 0.599 0.003 2 331 32 32 LYS HE2 H 1.822 0.003 1 332 32 32 LYS HE3 H 1.822 0.003 1 333 32 32 LYS HZ H 6.749 0.013 1 334 32 32 LYS HZ H 6.749 0.013 1 335 32 32 LYS HZ H 6.749 0.013 1 336 32 32 LYS CA C 55.611 . 1 337 32 32 LYS CB C 33.098 0.003 1 338 32 32 LYS CG C 25.9 0.004 1 339 32 32 LYS CD C 29.875 . 1 340 32 32 LYS CE C 41.853 . 1 341 32 32 LYS N N 111.61 . 1 stop_ save_