data_30338 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PawL-Derived Peptide PLP-4 ; _BMRB_accession_number 30338 _BMRB_flat_file_name bmr30338.str _Entry_type original _Submission_date 2017-09-05 _Accession_date 2017-09-05 _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 Fisher M. . . 2 Mylne J. S. . 3 Howard M. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 33 "13C chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-08 update BMRB 'update entry citation' 2018-03-01 original author 'original release' stop_ _Original_release_date 2017-09-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A family of small, cyclic peptides buried in preproalbumin since the Eocene epoch ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30417166 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fisher Mark F. . 2 Zhang Jingjing . . 3 Taylor Nicolas L. . 4 Howard Mark J. . 5 Berkowitz Oliver . . 6 Debowski Aleksandra W. . 7 Behsaz Bahar . . 8 Whelan James . . 9 Pevzner Pavel A. . 10 Mylne Joshua S. . stop_ _Journal_abbreviation 'Plant Direct' _Journal_name_full 'Plant direct' _Journal_volume 2 _Journal_issue 2 _Journal_ISSN 2475-4455 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e00042 _Page_last e00042 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLY-LEU-LEU-GLY-ILE-THR-ASP _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 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GLY-LEU-LEU-GLY-ILE-THR-ASP _Molecular_mass 687.784 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; GLLGITD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 LEU 3 3 LEU 4 4 GLY 5 5 ILE 6 6 THR 7 7 ASP 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 'Senecio pinnatifolius' 904569 Eukaryota Viridiplantae Senecio pinnatifolius 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.0 mg/mL PLP-4, 70% H2O/20% DMSO-d6/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mg/mL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name TOPSPIN _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_3 _Saveframe_category software _Name YASARA _Version 16.7.22 loop_ _Vendor _Address _Electronic_address 'Elmar Krieger' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_ROESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_80_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 80' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _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-1H_TOCSY_20_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 20' _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' 1.2 0.2 mM pH 4.5 0.5 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 . 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 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 ROESY' '2D 1H-1H TOCSY 80' '2D DQF-COSY' '2D 1H-13C HSQC' '2D 1H-1H TOCSY 20' 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 GLY HA2 H 3.856 0.002 2 2 1 1 GLY HA3 H 3.988 . 2 3 1 1 GLY H H 8.181 0.002 1 4 1 1 GLY CA C 45.594 . 1 5 2 2 LEU H H 8.214 0.001 1 6 2 2 LEU HA H 4.394 0.002 1 7 2 2 LEU HB2 H 1.512 0.003 2 8 2 2 LEU HB3 H 1.559 0.001 2 9 2 2 LEU HG H 1.501 0.003 1 10 2 2 LEU HD1 H 0.797 0.003 2 11 2 2 LEU HD2 H 0.836 0.003 2 12 2 2 LEU CA C 55.150 . 1 13 2 2 LEU CB C 42.504 . 1 14 2 2 LEU CG C 26.986 . 1 15 2 2 LEU CD1 C 23.251 . 1 16 3 3 LEU H H 8.550 0.003 1 17 3 3 LEU HA H 4.190 0.002 1 18 3 3 LEU HB2 H 1.722 0.002 1 19 3 3 LEU HG H 1.537 0.002 1 20 3 3 LEU HD1 H 0.814 0.001 1 21 3 3 LEU CA C 55.697 . 1 22 4 4 GLY H H 8.187 0.003 1 23 4 4 GLY HA2 H 3.887 0.001 2 24 4 4 GLY HA3 H 4.001 0.002 2 25 4 4 GLY CA C 45.000 . 1 26 5 5 ILE H H 8.120 0.002 1 27 5 5 ILE HA H 4.017 0.002 1 28 5 5 ILE HB H 1.849 0.002 1 29 5 5 ILE HG12 H 1.151 0.003 2 30 5 5 ILE HG13 H 1.418 0.004 2 31 5 5 ILE HG2 H 0.882 0.002 1 32 5 5 ILE HD1 H 0.794 0.002 1 33 5 5 ILE CA C 62.618 . 1 34 5 5 ILE CB C 38.318 . 1 35 5 5 ILE CG2 C 17.513 . 1 36 5 5 ILE CD1 C 12.723 . 1 37 6 6 THR H H 8.263 0.002 1 38 6 6 THR HA H 4.173 0.001 1 39 6 6 THR HB H 4.217 0.003 1 40 6 6 THR HG2 H 1.120 0.003 1 41 6 6 THR CA C 62.976 . 1 42 6 6 THR CB C 68.899 . 1 43 7 7 ASP H H 8.105 0.003 1 44 7 7 ASP HA H 4.567 0.002 1 45 7 7 ASP HB2 H 2.686 0.002 2 46 7 7 ASP HB3 H 2.757 0.0 2 47 7 7 ASP CB C 39.713 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D ROESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 30338 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D ROESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 H >># CYANAFORMAT HH >> 1 8.547 4.395 1 T -2.701e+05 0.00e+00 a 0 H.3 HA.2 >> 2 8.551 4.191 1 T -3.232e+05 0.00e+00 a 0 H.3 HA.3 >> 3 8.178 4.564 1 T -2.266e+05 0.00e+00 a 0 H.1 HA.7 >> 4 8.182 4.188 1 T -2.761e+05 0.00e+00 a 0 H.1 HA.3 >> 5 8.182 3.988 1 T -1.979e+05 0.00e+00 a 0 H.1 HA3.1 >> 6 8.264 4.015 1 T -3.099e+05 0.00e+00 a 0 H.6 HA.5 >> 7 8.258 4.170 1 T -2.610e+05 0.00e+00 a 0 H.6 HA.6 >> 8 8.117 4.015 1 T -2.993e+05 0.00e+00 a 0 - - >> 9 8.180 3.854 1 T -8.865e+05 0.00e+00 a 0 H.1 HA2.1 >> 10 8.182 3.900 1 T -2.273e+05 0.00e+00 a 0 - - >> 11 8.210 3.855 1 T -4.834e+05 0.00e+00 a 0 H.2 HA2.1 >> 12 8.102 4.173 1 T -1.510e+05 0.00e+00 a 0 H.7 HA.6 >> 13 8.122 1.850 1 T -3.161e+05 0.00e+00 a 0 H.5 HB.5 >> 14 8.263 1.851 1 T -2.103e+05 0.00e+00 a 0 H.6 HB.5 >> 15 8.552 1.722 1 T -2.646e+05 0.00e+00 a 0 H.3 HB2.3 >> 16 8.547 1.507 1 T -3.537e+05 0.00e+00 a 0 H.3 HB2.2 >> 17 8.215 1.506 1 T -3.600e+05 0.00e+00 a 0 H.2 HB2.2 >> 18 8.122 1.153 1 T -1.768e+05 0.00e+00 a 0 H.5 HG12.5 >> 19 8.122 0.794 1 T -1.108e+05 0.00e+00 a 0 H.5 QD1.5 >> 20 8.260 1.122 1 T -1.882e+05 0.00e+00 a 0 H.6 HG1.6 >> 21 8.258 0.885 1 T -1.361e+05 0.00e+00 a 0 H.6 QG2.5 >> 22 8.122 1.420 1 T -1.351e+05 0.00e+00 a 0 H.5 HG13.5 >> 23 8.107 4.565 1 T -1.412e+05 0.00e+00 a 0 H.7 HA.7 >> 24 8.552 8.190 1 T -3.519e+05 0.00e+00 a 0 H.3 H.4 >> 25 8.262 8.115 1 T -3.339e+05 0.00e+00 a 0 H.6 H.5 >> 26 8.115 8.261 1 T -1.831e+05 0.00e+00 a 0 H.5 H.6 >> 27 8.183 8.551 1 T -2.572e+05 0.00e+00 a 0 H.1 H.3 >> 28 3.904 4.007 1 T -7.206e+05 0.00e+00 a 0 - - >> 29 4.006 1.851 1 T -1.327e+05 0.00e+00 a 0 - - >> 30 4.184 1.722 1 T -1.581e+05 0.00e+00 a 0 HA.3 HB2.3 >> 31 4.400 1.512 1 T -1.756e+05 0.00e+00 a 0 HA.2 HB2.2 >> 32 4.173 1.123 1 T -2.916e+05 0.00e+00 a 0 HA.6 HG1.6 >> 33 4.230 1.125 1 T -2.423e+05 0.00e+00 a 0 - - >> 34 4.014 0.880 1 T -2.353e+05 0.00e+00 a 0 HA.5 QG2.5 >> 35 1.849 0.793 1 T -3.113e+05 0.00e+00 a 0 HB.5 QD1.5 >> 36 1.968 0.871 1 T -5.047e+05 0.00e+00 a 0 - - >> 37 1.726 0.793 1 T -1.245e+05 0.00e+00 a 0 HB2.3 QD1.2 >> 38 4.015 0.792 1 T -1.823e+05 0.00e+00 a 0 HA.5 QD1.5 >> 39 3.286 0.793 1 T -1.005e+05 0.00e+00 a 0 - - >> 40 1.408 0.793 1 T -5.937e+05 0.00e+00 a 0 HG13.5 QD1.5 >> 41 1.504 0.793 1 T -1.555e+06 0.00e+00 a 0 HG.2 QD1.2 >> 42 1.504 0.835 1 T -1.791e+06 0.00e+00 a 0 HG.2 QD2.2 >> 43 1.723 0.841 1 T -3.579e+05 0.00e+00 a 0 HB2.3 QD2.2 >> 44 1.866 0.878 1 T -4.094e+05 0.00e+00 a 0 - - >> 45 1.400 1.146 1 T -1.276e+06 0.00e+00 a 0 - - >> 46 1.123 0.794 1 T -3.507e+05 0.00e+00 a 0 HG1.6 QD1.5 >> 47 1.122 0.880 1 T -3.607e+05 0.00e+00 a 0 HG1.6 QG2.5 >> 48 1.159 0.882 1 T -1.878e+05 0.00e+00 a 0 HG12.5 QG2.5 >> 49 0.884 0.793 1 T -1.173e+05 0.00e+00 a 0 QG2.5 QD1.5 >> 50 1.850 1.422 1 T -2.302e+05 0.00e+00 a 0 HB.5 HG13.5 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30338 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C-aliphatic stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30338 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 C >># CYANAFORMAT HC >> 1 3.856 45.594 1 T 1.092e+06 0.00e+00 a 0 HA2.1 CA.1 >> 2 4.394 55.150 1 T 3.770e+05 0.00e+00 a 0 HA.2 CA.2 >> 3 4.190 55.697 1 T 4.364e+05 0.00e+00 a 0 HA.3 CA.3 >> 4 4.016 62.618 1 T 5.290e+05 0.00e+00 a 0 HA.5 CA.5 >> 5 4.173 62.976 1 T 5.286e+05 0.00e+00 a 0 HA.6 CA.6 >> 6 4.212 68.899 1 T 3.471e+05 0.00e+00 a 0 HB.6 CB.6 >> 7 3.888 45.000 1 T 1.638e+05 0.00e+00 a 0 HA2.4 CA.4 >> 8 4.563 53.940 1 T 1.677e+05 0.00e+00 a 0 HA.7 - >> 9 1.851 38.318 1 T 3.546e+05 0.00e+00 a 0 HB.5 CB.5 >> 10 1.719 41.561 1 T 2.281e+05 0.00e+00 a 0 - - >> 11 2.688 39.713 1 T 2.329e+05 0.00e+00 a 0 HB2.7 CB.7 >> 12 2.743 39.713 1 T 4.194e+05 0.00e+00 a 0 - - >> 13 1.509 42.504 1 T 4.973e+05 0.00e+00 a 0 HB2.2 CB.2 >> 14 1.500 26.986 1 T 4.686e+05 0.00e+00 a 0 HG.2 CG.2 >> 15 1.125 21.819 1 T 1.422e+06 0.00e+00 a 0 HG1.6 - >> 16 0.882 17.513 1 T 1.293e+06 0.00e+00 a 0 QG2.5 CG2.5 >> 17 0.794 12.723 1 T 1.039e+06 0.00e+00 a 0 QD1.5 CD1.5 >> 18 0.797 23.251 1 T 2.825e+06 0.00e+00 a 0 QD1.2 CD1.2 >> 19 0.841 24.845 1 T 3.091e+06 0.00e+00 a 0 QD2.2 - >> 20 1.908 23.999 1 T 3.214e+05 0.00e+00 a 0 - - >> 21 1.972 23.716 1 T 2.646e+05 0.00e+00 a 0 - - >> 22 0.834 17.500 1 T 1.877e+05 0.00e+00 a 0 - - >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12 ppm . . . 4.7 . . 30338 2 >> 2 . . C 13 C-aliphatic . . 100 ppm . . . 50 . . 30338 2 >> >> stop_ >> >>save_ >> ; save_