data_7294 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 13C chemical shift assignments for the bacillomycin Lc ; _BMRB_accession_number 7294 _BMRB_flat_file_name bmr7294.str _Entry_type original _Submission_date 2006-09-13 _Accession_date 2006-09-13 _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 Volpon Laurent . . 2 Besson Francoise . . 3 Lancelin Jean-Marc . . 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" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2006-10-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_2 _Saveframe_category entry_citation _Citation_full . _Citation_title ; NMR structure determination of a synthetic analogue of bacillomycin Lc reveals the strategic role of L-Asn1 in the natural iturinic antibiotics ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17129757 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volpon Laurent . . 2 Tsan Pascale . . 3 Majer Zsuzsa . . 4 Vass Elemer . . 5 Hollosi Miklos . . 6 Noguera Valerie . . 7 Lancelin Jean-Marc . . 8 Besson Francoise . . stop_ _Journal_abbreviation 'Spectrochim. Acta A. Mol. Biomol. Spectrosc.' _Journal_volume 67 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1374 _Page_last 1381 _Year 2007 _Details ; After reexamination of the NMR spectra (citation 2), the antibiotic presented here (bacillomycin L) was found to be bacillomycin Lc instead. ; loop_ _Keyword bacillomycin 'Bacillus subtilis' CD FTIR iturins NMR stop_ save_ ####################################### # Cited references within the entry # ####################################### save_1 _Saveframe_category citation _Citation_full . _Citation_title 'NMR structure of active and inactive forms of the sterol-dependent antifungal antibiotic bacillomycin L' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10447689 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Volpon Laurent . . 2 Besson Francoise . . 3 Lancelin Jean-Marc . . stop_ _Journal_abbreviation 'Eur. J. Biochem.' _Journal_name_full . _Journal_volume 264 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 200 _Page_last 210 _Year 1999 _Details ; After reexamination of the NMR spectra, the antibiotic studied in this paper (bacillomycin L) was found to be bacillomycin Lc instead (see the citation 2). ; loop_ _Keyword antibiotics antifungals 'bacillomycin L' NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'bacillomycin Lc' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'bacillomycin Lc' $bacillomycin_Lc stop_ _System_molecular_weight 1049 _System_physical_state native _System_oligomer_state 'cyclic lipopeptide' _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function antibiotic antifungal stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bacillomycin_Lc _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'bacillomycin Lc' _Molecular_mass 1049 _Mol_thiol_state 'not present' loop_ _Biological_function antibiotic antifungal stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence NXXSEXTX loop_ _Residue_seq_code _Residue_label 1 ASN 2 DTY 3 DSG 4 SER 5 GLU 6 DSN 7 THR 8 AFC stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_DTY _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-TYROSINE _BMRB_code . _PDB_code DTY _Standard_residue_derivative . _Molecular_mass 181.189 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:44:13 2011 ; 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 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? OH OH O . 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 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HH HH 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ OH ? ? SING OH HH ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DSN _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-SERINE _BMRB_code . _PDB_code DSN _Standard_residue_derivative . _Molecular_mass 105.093 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:45:01 2011 ; 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 . ? OXT OXT O . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 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 N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG HG ? ? stop_ save_ save_chem_comp_DSG _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ASPARAGINE _BMRB_code . _PDB_code DSG _Standard_residue_derivative . _Molecular_mass 132.118 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:45:55 2011 ; 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 . ? CG CG C . 0 . ? OD1 OD1 O . 0 . ? ND2 ND2 N . 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 . ? HD21 HD21 H . 0 . ? HD22 HD22 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 CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG OD1 ? ? SING CG ND2 ? ? SING ND2 HD21 ? ? SING ND2 HD22 ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_AFC _Saveframe_category polymer_residue _Mol_type peptide-like _Name_common '(3R,12R)-3-amino-12-methyltetradecanoic acid' _BMRB_code . _PDB_code AFC _Standard_residue_derivative . _Molecular_mass 257.412 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Oct 11 11:46:32 2011 ; 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 . ? CD CD C . 0 . ? CE CE C . 0 . ? CF CF C . 0 . ? CI CI C . 0 . ? CJ CJ C . 0 . ? CK CK C . 0 . ? CL CL C . 0 . ? CM CM C . 0 . ? CN2 CN2 C . 0 . ? CN1 CN1 C . 0 . ? CO1 CO1 C . 0 . ? CG CG C . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HF1 HF1 H . 0 . ? HF2 HF2 H . 0 . ? HI1 HI1 H . 0 . ? HI2 HI2 H . 0 . ? HJ1 HJ1 H . 0 . ? HJ2 HJ2 H . 0 . ? HK1 HK1 H . 0 . ? HK2 HK2 H . 0 . ? HL1 HL1 H . 0 . ? HL2 HL2 H . 0 . ? HM HM H . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HN23 HN23 H . 0 . ? HN11 HN11 H . 0 . ? HN12 HN12 H . 0 . ? HO11 HO11 H . 0 . ? HO12 HO12 H . 0 . ? HO13 HO13 H . 0 . ? OXT OXT O . 0 . ? H2 H2 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 H ? ? SING N CA ? ? SING CA HA ? ? SING CA CG ? ? SING CA CB ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CB CD ? ? SING C CG ? ? DOUB C O ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CD CE ? ? SING CE HE1 ? ? SING CE HE2 ? ? SING CE CF ? ? SING CF HF1 ? ? SING CF HF2 ? ? SING CF CI ? ? SING CI HI1 ? ? SING CI HI2 ? ? SING CI CJ ? ? SING CJ HJ1 ? ? SING CJ HJ2 ? ? SING CJ CK ? ? SING CK HK1 ? ? SING CK HK2 ? ? SING CK CL ? ? SING CL HL1 ? ? SING CL HL2 ? ? SING CL CM ? ? SING CM HM ? ? SING CM CN2 ? ? SING CM CN1 ? ? SING CN2 HN21 ? ? SING CN2 HN22 ? ? SING CN2 HN23 ? ? SING CN1 HN11 ? ? SING CN1 HN12 ? ? SING CN1 CO1 ? ? SING CO1 HO11 ? ? SING CO1 HO12 ? ? SING CO1 HO13 ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING OXT C ? ? SING H2 N ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $bacillomycin_Lc 'B. subtilis' 1423 Eubacteria 'Not applicable' Bacillus subtilis 'NCIB 8872' 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 $bacillomycin_Lc 'Purified from the natural source' 'B. subtilis' . . 'NCIB 8872' . 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 $bacillomycin_Lc 3 mM . DMSO 100 % . stop_ save_ ############################ # Computer software used # ############################ save_Xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address Bruker . . stop_ _Details processing save_ save_Gifa _Saveframe_category software _Name GIFA _Version 4.0 loop_ _Vendor _Address _Electronic_address 'Marc-Andre Delsuc' . . stop_ _Details processing save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2.4 loop_ _Vendor _Address _Electronic_address 'Reto Koradi' . . stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500_MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ save_TOCSY_(HOHAHA)_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY (HOHAHA)' _Sample_label $sample_1 save_ save_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _Sample_label $sample_1 save_ save_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_1H13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _Sample_label $sample_1 save_ save_DQF-COSY _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_TOCSY_(HOHAHA) _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY (HOHAHA)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_ROESY _Saveframe_category NMR_applied_experiment _Experiment_name ROESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NOESY _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name '1H13C HSQC' _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details 'DMSO is an aprotic solvent. The pH is not applicable.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 292 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Xwinnmr $Gifa $Molmol stop_ loop_ _Experiment_label DQF-COSY 'TOCSY (HOHAHA)' ROESY NOESY '1H13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'bacillomycin Lc' _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 ASN H H 7.90 0.02 1 2 1 1 ASN HA H 4.39 0.02 1 3 1 1 ASN HB2 H 2.29 0.02 1 4 1 1 ASN HB3 H 2.18 0.02 1 5 1 1 ASN HD21 H 6.93 0.02 2 6 1 1 ASN HD22 H 7.24 0.02 2 7 1 1 ASN CA C 50.0 0.2 1 8 1 1 ASN CB C 36.5 0.2 1 9 2 2 DTY H H 8.29 0.02 1 10 2 2 DTY HA H 4.21 0.02 1 11 2 2 DTY HB2 H 2.68 0.02 1 12 2 2 DTY HB3 H 2.95 0.02 1 13 2 2 DTY HD1 H 7.00 0.02 3 14 2 2 DTY HD2 H 7.01 0.02 3 15 2 2 DTY HE1 H 6.63 0.02 3 16 2 2 DTY HE2 H 6.64 0.02 3 17 2 2 DTY HH H 9.18 0.02 1 18 2 2 DTY CA C 55.5 0.2 1 19 2 2 DTY CB C 35.4 0.2 1 20 2 2 DTY CD1 C 129.5 0.2 1 21 2 2 DTY CD2 C 129.5 0.2 1 22 2 2 DTY CE1 C 114.9 0.2 1 23 2 2 DTY CE2 C 114.9 0.2 1 24 3 3 DSG H H 8.01 0.02 1 25 3 3 DSG HA H 4.47 0.02 1 26 3 3 DSG HB2 H 2.50 0.02 2 27 3 3 DSG HB3 H 2.52 0.02 2 28 3 3 DSG HD21 H 6.93 0.02 2 29 3 3 DSG HD22 H 7.29 0.02 2 30 3 3 DSG CA C 50.4 0.2 1 31 3 3 DSG CB C 36.7 0.2 1 32 4 4 SER H H 7.55 0.02 1 33 4 4 SER HA H 4.24 0.02 1 34 4 4 SER HB2 H 3.58 0.02 2 35 4 4 SER HB3 H 3.59 0.02 2 36 4 4 SER HG H 4.92 0.02 1 37 4 4 SER CA C 54.8 0.2 1 38 4 4 SER CB C 61.1 0.2 1 39 5 5 GLU H H 7.97 0.02 1 40 5 5 GLU HA H 4.19 0.02 1 41 5 5 GLU HB2 H 1.83 0.02 1 42 5 5 GLU HB3 H 1.93 0.02 1 43 5 5 GLU HG2 H 2.26 0.02 1 44 5 5 GLU HG3 H 2.32 0.02 1 45 5 5 GLU HE2 H 11.96 0.02 1 46 5 5 GLU CA C 52.5 0.2 1 47 5 5 GLU CB C 26.6 0.2 1 48 5 5 GLU CG C 29.9 0.2 1 49 6 6 DSN H H 8.14 0.02 1 50 6 6 DSN HA H 4.34 0.02 1 51 6 6 DSN HB2 H 3.62 0.02 2 52 6 6 DSN HB3 H 3.57 0.02 2 53 6 6 DSN HG H 4.87 0.02 1 54 6 6 DSN CA C 55.0 0.2 1 55 6 6 DSN CB C 61.1 0.2 1 56 7 7 THR H H 7.70 0.02 1 57 7 7 THR HA H 4.05 0.02 1 58 7 7 THR HB H 4.07 0.02 1 59 7 7 THR HG1 H 4.82 0.02 1 60 7 7 THR HG2 H 1.01 0.02 1 61 7 7 THR CA C 58.6 0.2 1 62 7 7 THR CB C 69.7 0.2 1 63 7 7 THR CG2 C 19.7 0.2 1 64 8 8 AFC H H 7.30 0.02 1 65 8 8 AFC CA C 40.8 0.2 1 66 8 8 AFC HA2 H 2.27 0.02 2 67 8 8 AFC HA3 H 2.27 0.02 2 68 8 8 AFC CB C 46.1 0.2 1 69 8 8 AFC HB H 3.97 0.02 1 70 8 8 AFC CC C 33.7 0.2 1 71 8 8 AFC HC2 H 1.35 0.02 2 72 8 8 AFC HC3 H 1.37 0.02 2 73 8 8 AFC CD C 31.3 0.2 1 74 8 8 AFC HD2 H 1.19 0.07 4 75 8 8 AFC HD3 H 1.19 0.07 4 76 8 8 AFC CE C 29.1 0.2 1 77 8 8 AFC HE2 H 1.19 0.07 4 78 8 8 AFC HE3 H 1.19 0.07 4 79 8 8 AFC HF2 H 1.19 0.07 4 80 8 8 AFC HF3 H 1.19 0.07 4 81 8 8 AFC HG2 H 1.19 0.07 4 82 8 8 AFC HG3 H 1.19 0.07 4 83 8 8 AFC HH2 H 1.19 0.07 4 84 8 8 AFC HH3 H 1.19 0.07 4 85 8 8 AFC HI2 H 1.19 0.07 4 86 8 8 AFC HI3 H 1.19 0.07 4 87 8 8 AFC HJ2 H 1.19 0.07 4 88 8 8 AFC HJ3 H 1.19 0.07 4 89 8 8 AFC HK2 H 1.19 0.07 4 90 8 8 AFC HK3 H 1.19 0.07 4 91 8 8 AFC HL2 H 1.19 0.07 4 92 8 8 AFC HL3 H 1.19 0.07 4 93 8 8 AFC CM C 13.6 0.2 1 94 8 8 AFC HM2 H 0.85 0.02 2 stop_ loop_ _Atom_shift_assign_ID_ambiguity 74 '75,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92' stop_ save_