data_6417 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Hormaomycin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Griesinger Christian . . 2 Reinscheid Uwe M. . stop_ _BMRB_accession_number 6417 _BMRB_flat_file_name bmr6417.str _Entry_type new _Submission_date 2004-12-09 _Accession_date 2004-12-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 55 '13C chemical shifts' 55 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The Structure of Hormaomycin and One of Its All-Peptide Aza-Analogues in Solution: Syntheses and Biological Activities of New Hormaomycin Analogues. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15754385 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Reinscheid Uwe M. . 2 Zlatopolskiy Boris D. . 3 Griesinger Christian . . 4 Zeeck Axel . . 5 "de Meijere" Arnim . . stop_ _Journal_abbreviation Chemistry _Journal_volume 11 _Journal_issue 10 _Page_first 2929 _Page_last 2945 _Year 2005 save_ ################################## # Molecular system description # ################################## save_assembly_hormaomycin _Saveframe_category molecular_system _Mol_system_name hormaomycin _Abbreviation_common hormaomycin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "cyclic peptolide" $hormaomycin stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state "not present" save_ ######################## # Monomeric polymers # ######################## save_hormaomycin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common hormaomycin _Name_variant . _Abbreviation_common hormaomycin _Mol_thiol_state 'not present' ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; XXXXXXXX ; loop_ _Residue_seq_code _Residue_label 1 CHPCA 2 NCP_ALA 3 ALO 4 PE_PRO 5 DIL 6 PMALA 7 NCP_ALA 8 PMALA stop_ save_ ###################### # Polymer residues # ###################### save_CHPCA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common chloro-pyrrolecarboxylate _Abbreviation_common CHPCA _Name_IUPAC . _BMRB_code CHPCA _PDB_code ? _Standard_residue_derivative ? loop_ _Mol_label _Residue_seq_code $hormaomycin 1 stop_ _Mol_empirical_formula 'C5 H3 N1 O2 CL1' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O7 ? O ? 0 ? ? O8 ? O ? 0 ? ? C1 ? C ? 0 ? ? C2 ? C ? 0 ? ? C3 ? C ? 0 ? ? C4 ? C ? 0 ? ? C5 ? C ? 0 ? ? N6 ? N ? 0 ? ? CL1 ? CL ? 0 ? ? HN6 ? H ? 0 ? ? H6 ? H ? 0 ? ? H4 ? H ? 0 ? ? H3 ? 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 O7 C1 ? ? SING O8 C1 ? ? SING C1 C2 ? ? DOUB C2 C3 ? ? SING C2 CL1 ? ? SING C2 N6 ? ? SING C3 C4 ? ? SING C3 H3 ? ? DOUB C4 C5 ? ? SING C4 H4 ? ? SING C5 N6 ? ? SING C5 H6 ? ? SING N6 HN6 ? ? stop_ save_ save_NCP_ALA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 3-nitrocyclopropylalanine _Abbreviation_common ncp_ALA _Name_IUPAC . _BMRB_code ncp_ALA _PDB_code ? _Standard_residue_derivative ALA loop_ _Mol_label _Residue_seq_code $hormaomycin 2 $hormaomycin 7 stop_ _Mol_empirical_formula 'C6 H6 N2 O4' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N ? N ? 0 ? ? N2 ? N ? 0 ? ? CA ? C ? 0 ? ? C ? C ? 0 ? ? O ? O ? 0 ? ? ON1 ? O ? 0 ? ? ON2 ? O ? 0 ? ? CB ? C ? 0 ? ? CG ? C ? 0 ? ? CD ? C ? 0 ? ? CE ? C ? 0 ? ? CZ ? C ? 0 ? ? OXT ? O ? 0 ? ? H ? H ? 0 ? ? HN2 ? H ? 0 ? ? HA ? H ? 0 ? ? HB1 ? H ? 0 ? ? HB2 ? H ? 0 ? ? HG1 ? H ? 0 ? ? HD1 ? H ? 0 ? ? HD2 ? H ? 0 ? ? HE1 ? H ? 0 ? ? 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CD CE ? ? SING CD HD1 ? ? SING CD HD2 ? ? SING CE HE1 ? ? SING CE CG ? ? SING CE N2 ? ? SING N2 ON1 ? ? SING N2 ON2 ? ? SING OXT HXT ? ? stop_ save_ save_ALO _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common ALLO-THREONINE _Abbreviation_common ALO _Name_IUPAC . _BMRB_code ALO _PDB_code ALO _Standard_residue_derivative THR loop_ _Mol_label _Residue_seq_code $hormaomycin 3 stop_ _Mol_empirical_formula 'C4 H9 N1 O3' _Mol_paramagnetic no _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 ? ? CG2 CG2 C ? 0 ? ? OG1 OG1 O ? 0 ? ? C C C ? 0 ? ? O O O ? 0 ? ? OXT OXT O ? 0 ? ? 1HN 1HN H ? 0 ? ? 2HN 2HN H ? 0 ? ? HA HA H ? 0 ? ? HB HB H ? 0 ? ? 1HG2 1HG2 H ? 0 ? ? 2HG2 2HG2 H ? 0 ? ? 3HG2 3HG2 H ? 0 ? ? HOG HOG 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 N CA SING N 1HN N 1HN SING N 2HN N 2HN SING CA CB CA CB SING CA C CA C SING CA HA CA HA SING CB CG2 CB CG2 SING CB OG1 CB OG1 SING CB HB CB HB SING CG2 1HG2 CG2 1HG2 SING CG2 2HG2 CG2 2HG2 SING CG2 3HG2 CG2 3HG2 SING OG1 HOG OG1 HOG DOUB C O C O SING C OXT C OXT SING OXT HXT OXT HXT stop_ save_ save_PE_PRO _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 4-propenyl-proline _Abbreviation_common PE_PRO _Name_IUPAC . _BMRB_code PE_PRO _PDB_code ? _Standard_residue_derivative PRO loop_ _Mol_label _Residue_seq_code $hormaomycin 4 stop_ _Mol_empirical_formula 'C5 H9 N1 O3' _Mol_paramagnetic ? _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N ? N ? 0 ? ? CA ? C ? 0 ? ? C ? C ? 0 ? ? O ? O ? 0 ? ? CB ? C ? 0 ? ? CG ? C ? 0 ? ? CD ? C ? 0 ? ? OXT ? O ? 0 ? ? H ? H ? 0 ? ? HA ? H ? 0 ? ? HB1 ? H ? 0 ? ? HB2 ? H ? 0 ? ? HD1 ? H ? 0 ? ? HD2 ? H ? 0 ? ? HG ? H ? 0 ? ? HXT ? H ? 0 ? ? C1 ? C ? 0 ? ? C2 ? C ? 0 ? ? C3 ? C ? 0 ? ? H11 ? H ? 0 ? ? H21 ? H ? 0 ? ? H31 ? H ? 0 ? ? H32 ? H ? 0 ? ? H33 ? 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 CD ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB 1HB ? ? SING CB 2HB ? ? SING CG CD ? ? SING CG C1 ? ? SING CG HG ? ? SING CD 1HD ? ? SING CD 2HD ? ? SING OXT HXT ? ? SING C1 H11 ? ? DOUB C1 C2 ? ? SING C2 H21 ? ? SING C2 C3 ? ? SING C3 H31 ? ? SING C3 H31 ? ? SING C3 H31 ? ? stop_ save_ save_DIL _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common D-ISOLEUCINE _Abbreviation_common DIL _Name_IUPAC . _BMRB_code DIL _PDB_code DIL _Standard_residue_derivative ILE loop_ _Mol_label _Residue_seq_code $hormaomycin 5 stop_ _Mol_empirical_formula 'C6 H13 N1 O2' _Mol_paramagnetic no _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 ? ? CG1 CG1 C ? 0 ? ? CG2 CG2 C ? 0 ? ? CD1 CD1 C ? 0 ? ? OXT OXT O ? 0 ? ? H H H ? 0 ? ? HN2 HN2 H ? 0 ? ? HA HA H ? 0 ? ? HB HB H ? 0 ? ? 1HG1 1HG1 H ? 0 ? ? 2HG1 2HG1 H ? 0 ? ? 1HG2 1HG2 H ? 0 ? ? 2HG2 2HG2 H ? 0 ? ? 3HG2 3HG2 H ? 0 ? ? 1HD1 1HD1 H ? 0 ? ? 2HD1 2HD1 H ? 0 ? ? 3HD1 3HD1 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 N CA SING N H N H SING N HN2 N HN2 SING CA C CA C SING CA CB CA CB SING CA HA CA HA DOUB C O C O SING C OXT C OXT SING CB CG1 CB CG1 SING CB CG2 CB CG2 SING CB HB CB HB SING CG1 CD1 CG1 CD1 SING CG1 1HG1 CG1 1HG1 SING CG1 2HG1 CG1 2HG1 SING CG2 1HG2 CG2 1HG2 SING CG2 2HG2 CG2 2HG2 SING CG2 3HG2 CG2 3HG2 SING CD1 1HD1 CD1 1HD1 SING CD1 2HD1 CD1 2HD1 SING CD1 3HD1 CD1 3HD1 SING OXT HXT OXT HXT stop_ save_ save_PMALA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-phenylmethylalanine _Abbreviation_common PhMetALA _Name_IUPAC . _BMRB_code PMALA _PDB_code ? _Standard_residue_derivative PHE loop_ _Mol_label _Residue_seq_code $hormaomycin 6 $hormaomycin 8 stop_ _Mol_empirical_formula 'C10 H13 N1 O2' _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N ? N ? 0 ? ? CA ? C ? 0 ? ? C ? C ? 0 ? ? O ? O ? 0 ? ? CB ? C ? 0 ? ? CG ? C ? 0 ? ? CD ? C ? 0 ? ? CE1 ? C ? 0 ? ? CE2 ? C ? 0 ? ? CZ1 ? C ? 0 ? ? CZ2 ? C ? 0 ? ? CH ? C ? 0 ? ? OXT ? O ? 0 ? ? H ? H ? 0 ? ? HN2 ? H ? 0 ? ? HA ? H ? 0 ? ? HB1 ? H ? 0 ? ? HG1 ? H ? 0 ? ? HG2 ? H ? 0 ? ? HG3 ? H ? 0 ? ? HD1 ? H ? 0 ? ? HD2 ? H ? 0 ? ? HE1 ? H ? 0 ? ? HE2 ? H ? 0 ? ? HZ ? H ? 0 ? ? 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 HN2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG1 ? ? SING CB CG2 ? ? SING CB HB1 ? ? SING CG1 HG1 ? ? SING CG1 HG2 ? ? SING CG1 HG3 ? ? SING CG2 CD1 ? ? DOUB CG2 CD2 ? ? SING CD1 HD1 ? ? SING CD2 HD2 ? ? DOUB CD1 CE1 ? ? SING CD2 CE2 ? ? SING CE1 CZ ? ? DOUB CE2 CZ ? ? SING CE1 HE1 ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? 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 $hormaomycin "streptomyces griseoflavus" 35619 Eubacteria Protista streptomyces "streptomyces griseoflavus" 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 $hormaomycin "chemical synthesis" ? ? ? ? ? stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $hormaomycin 5 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H13C HSQC 1H1H TOCSY 1H1H PE COSY 1H13C HMBC 1H1H ROESY ; save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details ; The pH of the sample is not specified because the solvent is deuterated chloroform. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH ? ? n/a temperature 293 0.5 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference 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 H 1 'methyl protons' ppm 0.0 internal direct ? ? ? 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect ? ? ? 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name "cyclic peptolide" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 CHPCA H3 H 6.83 0.01 1 2 1 CHPCA H4 H 6.21 0.01 1 3 1 CHPCA H6 H 10.84 0.01 1 4 1 CHPCA C1 C 159.7 0.1 1 5 1 CHPCA C2 C 120.2 0.1 1 6 1 CHPCA C3 C 110.3 0.1 1 7 1 CHPCA C4 C 104.1 0.1 1 8 1 CHPCA C5 C 122.1 0.1 1 9 2 NCP_ALA H H 5.16 0.01 1 10 2 NCP_ALA HA H 1.62 0.01 1 11 2 NCP_ALA HB1 H 1.85 0.01 1 12 2 NCP_ALA HB2 H 1.93 0.01 1 13 2 NCP_ALA HG1 H 1.95 0.01 1 14 2 NCP_ALA HD1 H 4.07 0.01 1 15 2 NCP_ALA HE1 H 8.08 0.01 1 16 2 NCP_ALA C C 172.2 0.1 1 17 2 NCP_ALA CA C 51.4 0.1 1 18 2 NCP_ALA CB C 35.4 0.1 1 19 2 NCP_ALA CG C 22.2 0.1 1 20 2 NCP_ALA CD C 59.5 0.1 1 21 2 NCP_ALA CE C 17.8 0.1 1 22 3 ALO H H 9.13 0.01 1 23 3 ALO HA H 4.6 0.01 1 24 3 ALO HB H 5.44 0.01 1 25 3 ALO HG2 H 1.57 0.01 2 26 3 ALO C C 169.2 0.1 1 27 3 ALO CA C 55.3 0.1 1 28 3 ALO CB C 69.3 0.1 1 29 3 ALO CG2 C 17.3 0.1 1 30 4 PE_PRO HA H 4.3 0.01 1 31 4 PE_PRO HB1 H 2.41 0.01 1 32 4 PE_PRO HB2 H 1.84 0.01 1 33 4 PE_PRO HG H 3.32 0.01 1 34 4 PE_PRO HD2 H 3.31 0.01 1 35 4 PE_PRO HD3 H 4 0.01 1 36 4 PE_PRO H11 H 5.31 0.01 1 37 4 PE_PRO H21 H 5.66 0.01 1 38 4 PE_PRO H31 H 1.72 0.01 2 39 4 PE_PRO C C 171.5 0.1 1 40 4 PE_PRO CA C 61.7 0.1 1 41 4 PE_PRO CB C 35.4 0.1 1 42 4 PE_PRO CG C 37.1 0.1 1 43 4 PE_PRO CD C 53.1 0.1 1 44 4 PE_PRO C1 C 127.8 0.1 1 45 4 PE_PRO C2 C 128.8 0.1 1 46 4 PE_PRO C3 C 13.8 0.1 1 47 5 DIL H H 7.28 0.01 1 48 5 DIL HA H 4.7 0.01 1 49 5 DIL HB H 1.92 0.01 1 50 5 DIL HG12 H 1.6 0.01 1 51 5 DIL HG13 H 1.36 0.01 1 52 5 DIL HG2 H 0.92 0.01 2 53 5 DIL HD1 H 1.06 0.01 2 54 5 DIL C C 171.6 0.1 1 55 5 DIL CA C 54.9 0.1 1 56 5 DIL CB C 38.4 0.1 1 57 5 DIL CG1 C 25.3 0.1 1 58 5 DIL CG2 C 10.8 0.1 1 59 5 DIL CD1 C 15.3 0.1 1 60 6 PMALA H H 6.79 0.01 1 61 6 PMALA HA H 4.47 0.01 1 62 6 PMALA HB1 H 3.72 0.01 1 63 6 PMALA HG1 H 1.43 0.01 2 64 6 PMALA HD1 H 7.26 0.01 3 65 6 PMALA HD2 H 7.26 0.01 3 66 6 PMALA HE1 H 7.26 0.01 3 67 6 PMALA HE2 H 7.26 0.01 3 68 6 PMALA HZ H 7.22 0.01 1 69 6 PMALA C C 170.2 0.1 1 70 6 PMALA CA C 60 0.1 9 71 6 PMALA CB C 39.6 0.1 1 72 6 PMALA CG1 C 13.6 0.1 1 73 6 PMALA CG2 C 142.5 0.1 1 74 6 PMALA CD1 C 128.9 0.1 3 75 6 PMALA CD2 C 128.9 0.1 3 76 6 PMALA CE1 C 127.4 0.1 3 77 6 PMALA CE2 C 127.4 0.1 3 78 6 PMALA CZ C 127.1 0.1 1 79 7 NCP_ALA H H 3.51 0.01 1 80 7 NCP_ALA HA H -0.12 0.01 1 81 7 NCP_ALA HB1 H 0.58 0.01 1 82 7 NCP_ALA HB2 H -0.66 0.01 1 83 7 NCP_ALA HG1 H 0.29 0.01 1 84 7 NCP_ALA HD1 H 2.93 0.01 1 85 7 NCP_ALA HE1 H 6.54 0.01 1 86 7 NCP_ALA C C 168.4 0.1 1 87 7 NCP_ALA CA C 52.1 0.1 1 88 7 NCP_ALA CB C 33.1 0.1 1 89 7 NCP_ALA CG C 20.3 0.1 1 90 7 NCP_ALA CD C 58.5 0.1 1 91 7 NCP_ALA CE C 17.8 0.1 1 92 8 PMALA H H 6.83 0.01 1 93 8 PMALA HA H 4.41 0.01 1 94 8 PMALA HB1 H 3 0.01 1 95 8 PMALA HG1 H 1.32 0.01 1 96 8 PMALA HD1 H 7.25 0.01 3 97 8 PMALA HD2 H 7.25 0.01 3 98 8 PMALA HE1 H 7.25 0.01 1 99 8 PMALA HE2 H 7.25 0.01 3 100 8 PMALA HZ H 7.04 0.01 3 101 8 PMALA C C 171.1 0.1 1 102 8 PMALA CA C 60 0.1 9 103 8 PMALA CB C 42.1 0.1 1 104 8 PMALA CG1 C 17.9 0.1 1 105 8 PMALA CG2 C 141.9 0.1 1 106 8 PMALA CD1 C 129.1 0.1 3 107 8 PMALA CD2 C 129.1 0.1 3 108 8 PMALA CE1 C 127.7 0.1 3 109 8 PMALA CE2 C 127.7 0.1 3 110 8 PMALA CZ C 127.4 0.1 1 stop_ save_