data_17156 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Thiostrepton (reduced 14:N-CA) ; _BMRB_accession_number 17156 _BMRB_flat_file_name bmr17156.str _Entry_type original _Submission_date 2010-08-27 _Accession_date 2010-08-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Thiostrepton derivative (reduced at residue 14:N-CA, in 5:1 chloroform-d ethanol-d5)' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jonker Hendrik R.A. . 2 Baumann Sascha . . 3 Wolf Antje . . 4 Schoof Sebastian . . 5 Hiller Fabian . . 6 Schulte Kathrin W. . 7 Kirschner Karl N. . 8 Schwalbe Harald . . 9 Arndt Hans-Dieter . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 68 "13C chemical shifts" 71 "15N chemical shifts" 10 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2015-07-24 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 17153 Thiostrepton 17154 'Thiostrepton (oxidized 9:CA-CB)' 17155 'Thiostrepton (epimer 9:CA)' stop_ _Original_release_date 2015-07-24 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21365717 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Jonker Hendrik R.A. . 2 Baumann Sascha . . 3 Wolf Antje . . 4 Schoof Sebastian . . 5 Hiller Fabian . . 6 Schulte Kathrin W. . 7 Kirschner Karl N. . 8 Schwalbe Harald . . 9 Arndt Hans-Dieter . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed.' _Journal_volume 50 _Journal_issue 14 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3308 _Page_last 3312 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Thiostrepton(red,14) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label thiostrepton $thiostrepton_(red-14) 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_thiostrepton_(red-14) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common thiostrepton_(red-14) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; XIAXASXTXXXXTXXXXXX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 QUA 2 1 ILE 3 2 ALA 4 3 DHA 5 4 ALA 6 5 SER 7 6 BB9 8 7 THR 9 8 DBU 10 9 DCY 11 10 TS9 12 11 BB9 13 12 THR 14 13 BB9 15 14 DSN 16 15 BB9 17 16 DHA 18 17 DHA 19 18 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_QUA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID' _BMRB_code . _PDB_code QUA _Standard_residue_derivative . _Molecular_mass 235.236 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 5 15:25:30 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O12 O12 O . 0 . ? C11 C11 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? C3 C3 C . 0 . ? C9 C9 C . 0 . ? C4 C4 C . 0 . ? C8 C8 C . 0 . ? C10 C10 C . 0 . ? O16 O16 O . 0 . ? C7 C7 C . 0 . ? C13 C13 C . 0 . ? O15 O15 O . 0 . ? C5 C5 C . 0 . ? C14 C14 C . 0 . ? C6 C6 C . 0 . ? O1' O1' O . 0 . ? HC3 HC3 H . 0 . ? HC8 HC8 H . 0 . ? H16 H16 H . 0 . ? HC71 HC71 H . 0 . ? HC72 HC72 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? HC5 HC5 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? HC6 HC6 H . 0 . ? H1' H1' 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 DOUB O12 C11 ? ? SING C11 C2 ? ? SING C11 O1' ? ? DOUB C2 N1 ? ? SING C2 C3 ? ? SING N1 C9 ? ? DOUB C3 C4 ? ? SING C3 HC3 ? ? SING C9 C8 ? ? DOUB C9 C10 ? ? SING C4 C10 ? ? SING C4 C13 ? ? SING C8 O16 ? ? SING C8 C7 ? ? SING C8 HC8 ? ? SING C10 C5 ? ? SING O16 H16 ? ? SING C7 C6 ? ? SING C7 HC71 ? ? SING C7 HC72 ? ? SING C13 O15 ? ? SING C13 C14 ? ? SING C13 H13 ? ? SING O15 H15 ? ? DOUB C5 C6 ? ? SING C5 HC5 ? ? SING C14 H141 ? ? SING C14 H142 ? ? SING C14 H143 ? ? SING C6 HC6 ? ? SING O1' H1' ? ? stop_ save_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code . _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jan 5 15:26:36 2012 ; 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_BB9 _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-amino-3-sulfanylprop-2-enoic acid' _BMRB_code BB9 _PDB_code BB9 _Standard_residue_derivative . _Molecular_mass 119.142 _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? HB HB H . 0 . ? HXT HXT H . 0 . ? HG HG 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 CA C ? ? DOUB CA CB ? ? DOUB C O ? ? SING C OXT ? ? SING CB SG ? ? SING N HN1 ? ? SING N HN2 ? ? SING CB HB ? ? SING OXT HXT ? ? SING SG HG ? ? stop_ save_ save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _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 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 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 CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DCY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-CYSTEINE _BMRB_code DCY _PDB_code DCY _Standard_residue_derivative . _Molecular_mass 121.158 _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 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? SG SG S . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG HG 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 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB SG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING SG HG ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_TS9 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common '(2S,3S,4R)-2-amino-3,4-dihydroxy-3-methylpentanoic acid' _BMRB_code TS9 _PDB_code TS9 _Standard_residue_derivative . _Molecular_mass 163.172 _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 . ? C C C . 0 . ? CB CB C . 0 . ? OG3 OG3 O . 0 . ? CG2 CG2 C . 0 . ? CG1 CG1 C . 0 . ? OD2 OD2 O . 0 . ? CD1 CD1 C . 0 . ? OXT OXT O . 0 . ? O O O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HG3 HG3 H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HG1 HG1 H . 0 . ? HD2 HD2 H . 0 . ? HD11 HD11 H . 0 . ? HD12 HD12 H . 0 . ? HD13 HD13 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 CA C ? ? SING CA CB ? ? SING C OXT ? ? DOUB C O ? ? SING CB OG3 ? ? SING CB CG2 ? ? SING CB CG1 ? ? SING CG1 OD2 ? ? SING CG1 CD1 ? ? SING N H ? ? SING N H2 ? ? SING CA HA ? ? SING OXT HXT ? ? SING OG3 HG3 ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING CG1 HG1 ? ? SING OD2 HD2 ? ? SING CD1 HD11 ? ? SING CD1 HD12 ? ? SING CD1 HD13 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _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 . ? HN1 HN1 H . 0 . ? HN2 HN2 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 HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $thiostrepton_(red-14) 'S. azureus' 146537 Bacteria . Streptomyces azureus 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 _Details $thiostrepton_(red-14) 'obtained from a vendor' . . . . . 'semisynthes & purification' 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 $thiostrepton_(red-14) 10 mM 'natural abundance' chloroform-d 83 % 'natural abundance' ethanol-d5 17 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _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-13C_TOCSY-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C TOCSY-HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _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_ROESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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_standard_condition _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'referenced to TSPSA' 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 DSS N 15 'methyl protons' ppm 0.00 na 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-13C TOCSY-HSQC' '2D 1H-13C HMBC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $standard_condition _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name thiostrepton _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 0 1 QUA C3 C 125.1 0.05 1 2 0 1 QUA HC3 H 7.34 0.02 1 3 0 1 QUA C4 C 156.4 0.05 1 4 0 1 QUA C5 C 126.1 0.05 1 5 0 1 QUA HC5 H 6.94 0.02 1 6 0 1 QUA C6 C 132.7 0.05 1 7 0 1 QUA HC6 H 6.38 0.02 1 8 0 1 QUA C7 C 62.3 0.05 1 9 0 1 QUA HC71 H 3.65 0.02 1 10 0 1 QUA C8 C 69.9 0.05 1 11 0 1 QUA HC8 H 4.64 0.02 1 12 0 1 QUA C9 C 157.2 0.05 1 13 0 1 QUA C10 C 129.9 0.05 1 14 0 1 QUA C11 C 163.5 0.05 1 15 0 1 QUA C13 C 67.2 0.05 1 16 0 1 QUA H13 H 5.37 0.02 1 17 0 1 QUA C14 C 25.8 0.05 1 18 0 1 QUA H141 H 1.40 0.02 1 19 0 1 QUA H142 H 1.40 0.02 1 20 0 1 QUA H143 H 1.40 0.02 1 21 1 2 ILE HA H 3.02 0.02 1 22 1 2 ILE HB H 1.82 0.02 1 23 1 2 ILE HG12 H 1.47 0.02 2 24 1 2 ILE HG13 H 1.22 0.02 2 25 1 2 ILE HG2 H 1.00 0.02 1 26 1 2 ILE HD1 H 0.97 0.02 1 27 1 2 ILE C C 177.2 0.05 1 28 1 2 ILE CA C 69.2 0.05 1 29 1 2 ILE CB C 41.4 0.05 1 30 1 2 ILE CG1 C 28.0 0.05 1 31 1 2 ILE CG2 C 18.5 0.05 1 32 1 2 ILE CD1 C 14.2 0.05 1 33 2 3 ALA H H 7.77 0.02 1 34 2 3 ALA HA H 3.87 0.02 1 35 2 3 ALA HB H 1.27 0.02 1 36 2 3 ALA C C 171.2 0.05 1 37 2 3 ALA CA C 52.0 0.05 1 38 2 3 ALA CB C 21.9 0.05 1 39 2 3 ALA N N 121.0 0.05 1 40 3 4 DHA N N 120.6 0.05 1 41 3 4 DHA H H 7.92 0.02 1 42 3 4 DHA C C 166.0 0.05 1 43 3 4 DHA CA C 135.1 0.05 1 44 3 4 DHA CB C 105.0 0.05 1 45 3 4 DHA HB1 H 5.85 0.02 2 46 3 4 DHA HB2 H 5.37 0.02 2 47 4 5 ALA H H 7.13 0.02 1 48 4 5 ALA HA H 4.94 0.02 1 49 4 5 ALA HB H 1.56 0.02 1 50 4 5 ALA C C 175.4 0.05 1 51 4 5 ALA CA C 55.1 0.05 1 52 4 5 ALA CB C 21.9 0.05 1 53 4 5 ALA N N 111.9 0.05 1 54 5 6 SER H H 9.77 0.02 1 55 5 6 SER HB2 H 4.20 0.02 2 56 5 6 SER HB3 H 2.18 0.02 2 57 5 6 SER C C 172.7 0.05 1 58 5 6 SER CA C 61.5 0.05 1 59 5 6 SER CB C 36.2 0.05 1 60 5 6 SER N N 123.1 0.05 1 61 6 7 BB9 HB H 8.19 0.02 1 62 6 7 BB9 C C 164.5 0.05 1 63 6 7 BB9 CA C 149.1 0.05 1 64 6 7 BB9 CB C 127.9 0.05 1 65 7 8 THR H H 6.96 0.02 1 66 7 8 THR HA H 4.48 0.02 1 67 7 8 THR HB H 1.36 0.02 1 68 7 8 THR HG2 H 0.98 0.02 1 69 7 8 THR C C 168.3 0.05 1 70 7 8 THR CA C 58.6 0.05 1 71 7 8 THR CB C 69.5 0.05 1 72 7 8 THR CG2 C 22.2 0.05 1 73 7 8 THR N N 112.5 0.05 1 74 8 9 DBU H1 H 8.65 0.02 1 75 8 9 DBU HB1 H 6.25 0.02 1 76 8 9 DBU HG1 H 1.68 0.02 1 77 8 9 DBU HG2 H 1.68 0.02 1 78 8 9 DBU HG3 H 1.68 0.02 1 79 8 9 DBU C C 173.4 0.05 1 80 8 9 DBU CA C 131.4 0.05 1 81 8 9 DBU CB C 135.1 0.05 1 82 8 9 DBU CG C 18.5 0.05 1 83 8 9 DBU N N 123.0 0.05 1 84 9 10 DCY HA H 5.01 0.02 1 85 9 10 DCY HB1 H 3.18 0.02 2 86 9 10 DCY HB2 H 3.73 0.02 2 87 9 10 DCY C C 175.0 0.05 1 88 9 10 DCY CA C 81.8 0.05 1 89 9 10 DCY CB C 38.1 0.05 1 90 10 11 TS9 H H 7.66 0.02 1 91 10 11 TS9 HA H 5.80 0.02 1 92 10 11 TS9 HG1 H 3.86 0.02 1 93 10 11 TS9 HG21 H 1.21 0.02 1 94 10 11 TS9 HG22 H 1.21 0.02 1 95 10 11 TS9 HG23 H 1.21 0.02 1 96 10 11 TS9 HD11 H 1.38 0.02 1 97 10 11 TS9 HD12 H 1.38 0.02 1 98 10 11 TS9 HD13 H 1.38 0.02 1 99 10 11 TS9 C C 168.7 0.05 1 100 10 11 TS9 CA C 56.1 0.05 1 101 10 11 TS9 CB C 80.3 0.05 1 102 10 11 TS9 CG1 C 70.4 0.05 1 103 10 11 TS9 CG2 C 20.4 0.05 1 104 10 11 TS9 CD1 C 18.9 0.05 1 105 10 11 TS9 N N 119.5 0.05 1 106 11 12 BB9 HB H 8.30 0.02 1 107 11 12 BB9 C C 164.8 0.05 1 108 11 12 BB9 CA C 153.1 0.05 1 109 11 12 BB9 CB C 127.9 0.05 1 110 12 13 THR H H 8.76 0.02 1 111 12 13 THR HA H 5.84 0.02 1 112 12 13 THR HB H 6.49 0.02 1 113 12 13 THR HG2 H 1.80 0.02 1 114 12 13 THR C C 173.1 0.05 1 115 12 13 THR CA C 58.7 0.05 1 116 12 13 THR CB C 74.7 0.05 1 117 12 13 THR CG2 C 21.7 0.05 1 118 12 13 THR N N 110.5 0.05 1 119 13 14 BB9 HB H 7.56 0.02 1 120 13 14 BB9 HC H 4.60 0.02 1 121 13 14 BB9 C C 64.9 0.05 1 122 13 14 BB9 CA C 160.1 0.05 1 123 13 14 BB9 CB C 121.3 0.05 1 124 14 15 DSN HA H 4.57 0.02 1 125 14 15 DSN HB2 H 2.17 0.02 2 126 14 15 DSN HB3 H 2.43 0.02 2 127 15 15 DSN C C 174.9 0.05 1 128 14 15 DSN CA C 60.9 0.05 1 129 14 15 DSN CB C 31.2 0.05 1 130 15 16 BB9 HB H 8.24 0.02 1 131 15 16 BB9 C C 162.5 0.05 1 132 15 16 BB9 CA C 152.1 0.05 1 133 15 16 BB9 CB C 127.3 0.05 1 134 16 17 DHA H H 9.98 0.02 1 135 16 17 DHA HB1 H 6.75 0.02 2 136 16 17 DHA HB2 H 5.63 0.02 2 137 16 17 DHA C C 164.9 0.05 1 138 16 17 DHA CA C 137.1 0.05 1 139 16 17 DHA CB C 106.2 0.05 1 140 16 17 DHA N N 122.5 0.05 1 141 17 18 DHA H H 9.10 0.02 1 142 17 18 DHA HB1 H 6.59 0.02 2 143 17 18 DHA HB2 H 5.64 0.02 2 144 17 18 DHA C C 168.8 0.05 1 145 17 18 DHA CA C 135.7 0.05 1 146 17 18 DHA CB C 106.9 0.05 1 147 17 18 DHA N N 116.5 0.05 1 148 18 19 NH2 HN1 H 7.34 0.02 2 149 18 19 NH2 HN2 H 6.41 0.02 2 stop_ save_