data_30341 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; PawL-Derived Peptide PLP-2 ; _BMRB_accession_number 30341 _BMRB_flat_file_name bmr30341.str _Entry_type original _Submission_date 2017-09-06 _Accession_date 2017-09-06 _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 4 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 45 "13C chemical shifts" 26 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 2017-09-25 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 ASP-LEU-PHE-VAL-PRO-PRO-ILE-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 ASP-LEU-PHE-VAL-PRO-PRO-ILE-ASP _Molecular_mass 915.041 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence ; DLFVPPID ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ASP 2 2 LEU 3 3 PHE 4 4 VAL 5 5 PRO 6 6 PRO 7 7 ILE 8 8 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 '2.0 mg/mL NA PLP-2, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 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_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-13C_HMBC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMBC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 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 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' '2D 1H-13C HMBC' '2D 1H-13C HSQC' 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 ASP HA H 4.200 0.001 1 2 1 1 ASP HB2 H 2.685 0.005 2 3 1 1 ASP HB3 H 2.910 0.002 2 4 1 1 ASP H H 8.204 0.0 1 5 1 1 ASP C C 170.591 . 1 6 1 1 ASP CB C 36.483 . 1 7 2 2 LEU H H 7.473 0.001 1 8 2 2 LEU HA H 4.202 0.003 1 9 2 2 LEU HB2 H 2.352 0.003 2 10 2 2 LEU HB3 H 1.353 0.007 2 11 2 2 LEU HG H 1.743 0.004 1 12 2 2 LEU HD1 H 0.871 0.006 1 13 2 2 LEU CA C 52.288 0.029 1 14 2 2 LEU CB C 41.259 . 1 15 2 2 LEU CG C 25.386 . 1 16 3 3 PHE H H 7.899 0.001 1 17 3 3 PHE HA H 4.287 0.002 1 18 3 3 PHE HB2 H 2.933 0.002 2 19 3 3 PHE HB3 H 2.998 0.005 2 20 3 3 PHE HD1 H 7.033 0.002 1 21 3 3 PHE HD2 H 7.033 0.002 1 22 3 3 PHE HE1 H 7.120 0.001 1 23 3 3 PHE HE2 H 7.120 0.001 1 24 3 3 PHE HZ H 7.204 0.003 1 25 3 3 PHE C C 173.620 . 1 26 3 3 PHE CA C 58.043 . 1 27 3 3 PHE CB C 38.831 . 1 28 3 3 PHE CZ C 127.958 . 1 29 4 4 VAL H H 7.276 0.001 1 30 4 4 VAL HA H 4.012 0.003 1 31 4 4 VAL HB H 1.946 0.001 1 32 4 4 VAL HG1 H 0.845 . 2 33 4 4 VAL HG2 H 0.886 0.002 2 34 4 4 VAL C C 172.944 0.006 1 35 4 4 VAL CA C 56.892 . 1 36 5 5 PRO HA H 4.854 0.003 1 37 5 5 PRO HB2 H 2.319 0.002 1 38 5 5 PRO HG2 H 1.791 0.004 1 39 5 5 PRO HD2 H 3.625 0.001 1 40 5 5 PRO CA C 60.061 . 1 41 5 5 PRO CB C 31.948 0.0 1 42 5 5 PRO CG C 22.982 0.016 1 43 5 5 PRO CD C 47.620 . 1 44 6 6 PRO HA H 4.639 0.003 1 45 6 6 PRO HB2 H 1.774 0.001 2 46 6 6 PRO HB3 H 1.937 0.004 2 47 6 6 PRO HG2 H 2.133 0.001 2 48 6 6 PRO HG3 H 1.999 0.001 2 49 6 6 PRO HD2 H 3.565 0.002 1 50 6 6 PRO CA C 60.875 . 1 51 6 6 PRO CB C 33.901 . 1 52 6 6 PRO CG C 26.734 . 1 53 6 6 PRO CD C 48.094 . 1 54 7 7 ILE H H 7.981 0.001 1 55 7 7 ILE HA H 4.299 0.002 1 56 7 7 ILE HB H 1.570 0.003 1 57 7 7 ILE HG12 H 0.869 0.0 2 58 7 7 ILE HG13 H 0.784 0.005 2 59 7 7 ILE HG2 H 0.719 0.003 1 60 7 7 ILE HD1 H 1.322 0.002 1 61 7 7 ILE C C 171.788 . 1 62 7 7 ILE CA C 57.552 . 1 63 7 7 ILE CB C 39.939 0.045 1 64 7 7 ILE CG1 C 23.209 . 1 65 7 7 ILE CG2 C 16.618 . 1 66 8 8 ASP H H 9.004 0.001 1 67 8 8 ASP HA H 3.896 0.003 1 68 8 8 ASP HB2 H 2.602 0.003 2 69 8 8 ASP HB3 H 2.913 0.008 2 70 8 8 ASP CA C 53.386 0.03 1 71 8 8 ASP CB C 35.775 0.016 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HMBC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 C C 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 30341 >> _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 4 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HMBC' >> _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 7.274 172.938 1 T 9.386e+05 0.00e+00 a 0 H.4 C.4 >> 2 7.898 173.620 1 T 9.341e+05 0.00e+00 a 0 H.3 C.3 >> 3 7.980 171.788 1 T 7.489e+05 0.00e+00 a 0 H.7 C.7 >> 5 7.473 126.110 1 T 7.022e+05 0.00e+00 a 0 H.2 - >> 6 7.274 129.888 1 T 3.487e+06 0.00e+00 a 0 H.4 - >> 7 8.204 170.591 1 T 8.307e+05 0.00e+00 a 0 H.1 C.1 >> 8 4.011 172.949 1 T 5.979e+05 0.00e+00 a 0 HA.4 C.4 >> 9 4.011 171.645 1 T 7.919e+05 0.00e+00 a 0 - - >> 10 2.526 41.220 1 T 8.779e+06 0.00e+00 a 0 - - >> 11 2.637 41.343 1 T 1.333e+06 0.00e+00 a 0 - - >> 12 2.415 41.343 1 T 9.800e+05 0.00e+00 a 0 - - >> 13 0.857 33.896 1 T 6.534e+06 0.00e+00 a 0 - - >> 14 0.865 56.984 1 T 9.491e+06 0.00e+00 a 0 - - >> 15 7.200 38.895 1 T 1.962e+06 0.00e+00 a 0 HZ.3 - >> 16 1.438 33.569 1 T 5.154e+06 0.00e+00 a 0 - - >> 17 2.679 174.553 1 T 2.088e+06 0.00e+00 a 0 HB2.1 - >> 18 2.603 173.799 1 T 1.815e+06 0.00e+00 a 0 HB2.8 - >> 19 2.920 139.513 1 T 1.281e+06 0.00e+00 a 0 - - >> 20 2.920 130.460 1 T 1.861e+06 0.00e+00 a 0 - - >> 21 1.437 152.236 1 T 4.642e+06 0.00e+00 a 0 - - >> 22 2.588 53.416 1 T 1.172e+06 0.00e+00 a 0 - CA.8 >> 23 2.684 52.259 1 T 1.325e+06 0.00e+00 a 0 HB2.1 CA.2 >> 24 2.991 38.831 1 T 2.791e+05 0.00e+00 a 0 - - >> 28 0.614 16.576 1 T 8.408e+05 0.00e+00 a 0 - - >> 29 0.816 16.576 1 T 9.473e+05 0.00e+00 a 0 - - >> 30 0.673 13.247 1 T 1.023e+06 0.00e+00 a 0 - - >> 31 1.436 72.276 1 T 6.808e+06 0.00e+00 a 0 - - >> 32 4.627 27.080 1 T 6.161e+05 0.00e+00 a 0 - - >> 33 4.855 22.998 1 T 8.860e+05 0.00e+00 a 0 - - >> 34 4.845 31.948 1 T 6.585e+05 0.00e+00 a 0 - - >> 35 2.890 174.533 1 T 1.081e+06 0.00e+00 a 0 - - >> 36 0.770 57.774 1 T 9.770e+05 0.00e+00 a 0 - - >> 37 0.779 39.910 1 T 4.628e+06 0.00e+00 a 0 HG13.7 CB.7 >> 38 0.791 36.018 1 T 1.558e+06 0.00e+00 a 0 - - >> 39 0.718 40.002 1 T 6.184e+06 0.00e+00 a 0 QG2.7 CB.7 >> 40 0.883 41.228 1 T 5.580e+06 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 . . 30341 1 >> 2 . . C 13 C . . 210 ppm . . . 105 . . 30341 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 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 30341 >> _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 5 >> _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 0.713 16.618 1 T -2.400e+06 0.00e+00 a 0 QG2.7 CG2.7 >> 2 0.783 13.207 1 T -2.871e+06 0.00e+00 a 0 - - >> 3 1.438 33.569 1 T -1.565e+06 0.00e+00 a 0 - - >> 4 0.661 24.099 1 T -1.175e+06 0.00e+00 a 0 - - >> 5 0.889 24.941 1 T -3.012e+06 0.00e+00 a 0 QG2.4 - >> 6 0.888 17.495 1 T -8.962e+05 0.00e+00 a 0 QG2.4 - >> 7 4.196 52.317 1 T -1.796e+06 0.00e+00 a 0 HA.2 CA.2 >> 8 4.010 56.892 1 T -1.067e+06 0.00e+00 a 0 HA.4 CA.4 >> 9 3.890 53.356 1 T -9.192e+05 0.00e+00 a 0 HA.8 CA.8 >> 10 4.295 57.552 1 T -1.856e+06 0.00e+00 a 0 HA.7 CA.7 >> 11 4.285 58.043 1 T -1.017e+06 0.00e+00 a 0 HA.3 CA.3 >> 12 4.634 60.875 1 T -1.526e+06 0.00e+00 a 0 HA.6 CA.6 >> 13 4.853 60.061 1 T -1.276e+06 0.00e+00 a 0 HA.5 CA.5 >> 15 2.991 38.831 1 T -9.525e+05 0.00e+00 a 0 HB3.3 CB.3 >> 16 2.930 38.831 1 T -8.364e+05 0.00e+00 a 0 HB2.3 CB.3 >> 17 2.528 41.396 1 T -3.519e+07 0.00e+00 a 0 - - >> 18 3.317 47.632 1 T -1.091e+06 0.00e+00 a 0 - - >> 19 3.623 47.620 1 T -1.086e+06 0.00e+00 a 0 HD2.5 CD.5 >> 21 3.446 48.115 1 T -1.265e+06 0.00e+00 a 0 - - >> 22 3.562 48.094 1 T -1.335e+06 0.00e+00 a 0 HD2.6 CD.6 >> 23 2.692 36.483 1 T -9.347e+05 0.00e+00 a 0 HB2.1 CB.1 >> 24 2.909 36.483 1 T -8.652e+05 0.00e+00 a 0 HB3.1 CB.1 >> 25 2.597 35.790 1 T -6.317e+05 0.00e+00 a 0 HB2.8 CB.8 >> 26 2.925 35.759 1 T -6.293e+05 0.00e+00 a 0 HB3.8 CB.8 >> 27 1.939 33.901 1 T -7.659e+05 0.00e+00 a 0 HB3.6 CB.6 >> 28 1.785 31.980 1 T -6.990e+05 0.00e+00 a 0 HG2.5 - >> 29 2.317 31.948 1 T -6.828e+05 0.00e+00 a 0 HB2.5 CB.5 >> 30 1.794 22.966 1 T -1.011e+06 0.00e+00 a 0 HG2.5 CG.5 >> 31 1.923 27.091 1 T -1.101e+06 0.00e+00 a 0 - - >> 32 1.564 39.903 1 T -8.544e+05 0.00e+00 a 0 HB.7 CB.7 >> 33 7.209 130.458 1 T -1.890e+06 0.00e+00 a 0 HZ.3 - >> 34 7.272 129.842 1 T -2.425e+06 0.00e+00 a 0 - - >> 35 7.202 127.958 1 T -1.097e+06 0.00e+00 a 0 HZ.3 CZ.3 >> 36 0.823 12.823 1 T -1.055e+06 0.00e+00 a 0 - - >> 37 0.901 20.622 1 T -1.598e+06 0.00e+00 a 0 - - >> 38 0.924 22.319 1 T -9.577e+05 0.00e+00 a 0 - - >> 39 0.865 22.678 1 T -2.554e+06 0.00e+00 a 0 - - >> 40 0.842 24.636 1 T -1.511e+06 0.00e+00 a 0 - - >> 41 1.740 25.386 1 T -7.452e+05 0.00e+00 a 0 HG.2 CG.2 >> 42 0.614 16.576 1 T 1.818e+03 0.00e+00 a 0 - - >> 43 4.627 27.080 1 T -4.348e+04 0.00e+00 a 0 - - >> 44 4.855 22.998 1 T 1.868e+04 0.00e+00 a 0 HA.5 CG.5 >> 45 4.845 31.948 1 T -4.562e+04 0.00e+00 a 0 HA.5 CB.5 >> 46 1.349 41.259 1 T -6.219e+05 0.00e+00 a 0 HB3.2 CB.2 >> 47 1.257 30.654 1 T -5.798e+05 0.00e+00 a 0 - - >> 48 2.131 26.734 1 T -7.014e+05 0.00e+00 a 0 HG2.6 CG.6 >> 49 0.754 23.516 1 T -1.239e+06 0.00e+00 a 0 - - >> 50 0.791 23.209 1 T -1.240e+06 0.00e+00 a 0 HG13.7 CG1.7 >>; >> >> 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 . . 30341 2 >> 2 . . C 13 C . . 160 ppm . . . 80 . . 30341 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 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_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30341 >> _Spectral_peak_list.ID 3 >> _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 2 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _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 9.004 4.302 1 T -5.449e+06 0.00e+00 a 0 H.8 HA.7 >> 2 9.004 3.898 1 T -5.241e+06 0.00e+00 a 0 H.8 HA.8 >> 3 8.203 4.200 1 T -4.585e+06 0.00e+00 a 0 - - >> 4 7.983 4.640 1 T -5.209e+06 0.00e+00 a 0 H.7 HA.6 >> 5 7.900 4.199 1 T -4.842e+06 0.00e+00 a 0 H.3 HA.2 >> 6 7.276 4.287 1 T -7.602e+05 0.00e+00 a 0 H.4 HA.3 >> 7 7.981 7.474 1 T -7.888e+05 0.00e+00 a 0 H.7 H.2 >> 8 8.203 7.471 1 T -2.683e+06 0.00e+00 a 0 H.1 H.2 >> 9 8.281 7.529 1 T -2.564e+06 0.00e+00 a 0 - - >> 10 7.371 6.914 1 T -1.533e+06 0.00e+00 a 0 - - >> 11 7.864 7.589 1 T -2.974e+06 0.00e+00 a 0 - - >> 12 7.863 6.914 1 T -7.465e+05 0.00e+00 a 0 - - >> 13 8.777 7.576 1 T -2.247e+06 0.00e+00 a 0 - - >> 14 7.898 7.279 1 T -5.572e+06 0.00e+00 a 0 H.3 H.4 >> 15 7.981 4.301 1 T -1.968e+06 0.00e+00 a 0 H.7 HA.7 >> 16 8.204 3.896 1 T -1.482e+06 0.00e+00 a 0 H.1 HA.8 >> 17 7.473 4.202 1 T -2.521e+06 0.00e+00 a 0 H.2 HA.2 >> 18 7.276 4.018 1 T -1.297e+06 0.00e+00 a 0 H.4 HA.4 >> 19 7.898 4.286 1 T -1.671e+06 0.00e+00 a 0 H.3 HA.3 >> 20 7.898 3.003 1 T -2.214e+06 0.00e+00 a 0 H.3 HB3.3 >> 21 7.898 2.935 1 T -1.475e+06 0.00e+00 a 0 H.3 HB2.3 >> 22 8.204 2.911 1 T -3.241e+06 0.00e+00 a 0 H.1 HB3.1 >> 23 8.204 2.686 1 T -1.082e+06 0.00e+00 a 0 H.1 HB2.1 >> 24 8.204 2.602 1 T -1.838e+06 0.00e+00 a 0 H.1 HB2.8 >> 25 7.981 2.354 1 T -1.165e+06 0.00e+00 a 0 H.7 HB2.2 >> 26 7.898 2.352 1 T -8.348e+05 0.00e+00 a 0 H.3 HB2.2 >> 27 7.473 2.352 1 T -1.998e+06 0.00e+00 a 0 H.2 HB2.2 >> 29 7.276 2.935 1 T -1.206e+06 0.00e+00 a 0 H.4 HB2.3 >> 30 7.276 2.998 1 T -1.350e+06 0.00e+00 a 0 H.4 HB3.3 >> 31 9.004 2.605 1 T -6.438e+05 0.00e+00 a 0 H.8 HB2.8 >> 32 9.004 2.906 1 T -5.120e+05 0.00e+00 a 0 H.8 HB3.8 >> 33 9.004 1.572 1 T -1.074e+06 0.00e+00 a 0 H.8 HB.7 >> 34 7.981 1.570 1 T -9.794e+05 0.00e+00 a 0 H.7 HB.7 >> 35 7.981 1.786 1 T -8.517e+05 0.00e+00 a 0 H.7 HG2.5 >> 36 7.981 1.332 1 T -6.753e+05 0.00e+00 a 0 - - >> 37 7.981 0.867 1 T -1.147e+06 0.00e+00 a 0 H.7 QD1.2 >> 38 7.899 0.867 1 T -1.323e+06 0.00e+00 a 0 H.3 QD1.2 >> 39 7.899 1.348 1 T -2.173e+06 0.00e+00 a 0 H.3 HB3.2 >> 40 7.473 1.348 1 T -9.200e+05 0.00e+00 a 0 H.2 HB3.2 >> 41 7.275 1.347 1 T -1.396e+06 0.00e+00 a 0 H.4 HB3.2 >> 42 7.473 1.741 1 T -1.721e+06 0.00e+00 a 0 - - >> 43 7.275 1.945 1 T -1.429e+06 0.00e+00 a 0 H.4 HB.4 >> 44 4.206 1.747 1 T -9.784e+05 0.00e+00 a 0 HA.2 HG.2 >> 45 4.300 1.321 1 T -1.231e+06 0.00e+00 a 0 HA.7 QD1.7 >> 47 4.013 3.568 1 T -2.005e+06 0.00e+00 a 0 HA.4 HD2.6 >> 48 3.899 2.912 1 T -2.353e+06 0.00e+00 a 0 HA.8 HB3.1 >> 49 3.899 2.621 1 T -1.228e+06 0.00e+00 a 0 - - >> 50 4.199 2.909 1 T -2.937e+06 0.00e+00 a 0 HA.1 HB3.1 >> 51 4.202 2.679 1 T -2.115e+06 0.00e+00 a 0 HA.1 HB2.1 >> 52 4.289 2.344 1 T -1.995e+06 0.00e+00 a 0 HA.3 HB2.2 >> 53 4.854 4.009 1 T -7.894e+06 0.00e+00 a 0 HA.5 HA.4 >> 54 4.513 4.011 1 T -2.995e+06 0.00e+00 a 0 - - >> 55 4.639 2.134 1 T -2.851e+06 0.00e+00 a 0 HA.6 HG2.6 >> 57 4.528 2.351 1 T -1.217e+06 0.00e+00 a 0 - - >> 60 4.854 3.564 1 T -4.697e+06 0.00e+00 a 0 HA.5 HD2.6 >> 61 4.854 3.452 1 T -3.944e+06 0.00e+00 a 0 - - >> 64 4.640 3.564 1 T -6.330e+05 0.00e+00 a 0 HA.6 HD2.6 >> 65 4.854 2.322 1 T -2.894e+06 0.00e+00 a 0 HA.5 HB2.5 >> 66 4.854 1.797 1 T -2.766e+06 0.00e+00 a 0 HA.5 HG2.5 >> 67 4.636 1.773 1 T -3.995e+06 0.00e+00 a 0 HA.6 HB2.6 >> 68 4.299 1.571 1 T -3.153e+06 0.00e+00 a 0 HA.7 HB.7 >> 70 4.201 0.863 1 T -4.101e+06 0.00e+00 a 0 HA.2 QD1.2 >> 72 3.625 0.885 1 T -2.215e+06 0.00e+00 a 0 HD2.5 QG2.4 >> 73 4.197 1.353 1 T -3.221e+06 0.00e+00 a 0 HA.2 HB3.2 >> 75 7.983 2.132 1 T -3.693e+05 0.00e+00 a 0 H.7 HG2.6 >> 76 9.000 1.320 1 T -5.204e+05 0.00e+00 a 0 H.8 QD1.7 >> 77 4.636 1.933 1 T -6.349e+05 0.00e+00 a 0 HA.6 HB3.6 >> 78 4.636 1.998 1 T -6.843e+05 0.00e+00 a 0 HA.6 HG3.6 >> 79 4.856 1.933 1 T -5.053e+05 0.00e+00 a 0 HA.5 HB3.6 >> 80 4.856 1.998 1 T -4.453e+05 0.00e+00 a 0 HA.5 HG3.6 >> 81 4.409 1.933 1 T -2.046e+06 0.00e+00 a 0 - - >> 82 4.549 2.161 1 T -2.147e+06 0.00e+00 a 0 - - >> 83 4.205 2.354 1 T -1.102e+06 0.00e+00 a 0 HA.2 HB2.2 >> 84 2.321 1.786 1 T -1.291e+07 0.00e+00 a 0 HB2.5 HG2.5 >> 85 4.285 2.929 1 T -3.110e+06 0.00e+00 a 0 HA.3 HB2.3 >> 86 4.285 3.005 1 T -1.357e+06 0.00e+00 a 0 HA.3 HB3.3 >> 87 4.289 1.945 1 T -1.512e+06 0.00e+00 a 0 HA.3 HB.4 >> 88 2.351 1.553 1 T -5.681e+06 0.00e+00 a 0 - - >> 89 4.527 2.717 1 T -2.127e+06 0.00e+00 a 0 - - >> 90 4.080 3.663 1 T -4.026e+06 0.00e+00 a 0 - - >> 91 8.800 6.877 1 T -1.575e+06 0.00e+00 a 0 - - >> 92 8.282 7.200 1 T -2.351e+06 0.00e+00 a 0 - - >> 93 5.008 4.131 1 T -3.321e+06 0.00e+00 a 0 - - >> 94 4.297 3.560 1 T -3.359e+06 0.00e+00 a 0 - - >> 95 4.299 3.719 1 T -2.447e+06 0.00e+00 a 0 - - >> 96 4.298 0.869 1 T -2.798e+06 0.00e+00 a 0 HA.7 HG12.7 >> 97 2.356 1.350 1 T -6.515e+06 0.00e+00 a 0 HB2.2 HB3.2 >> 98 1.925 1.524 1 T -4.532e+06 0.00e+00 a 0 - - >> 99 1.950 0.866 1 T -6.887e+06 0.00e+00 a 0 - - >> 100 1.789 0.722 1 T -1.468e+06 0.00e+00 a 0 HG2.5 QG2.7 >> 101 1.574 0.722 1 T -1.986e+06 0.00e+00 a 0 HB.7 QG2.7 >> 102 7.204 7.035 1 T -3.347e+07 0.00e+00 a 0 - - >> 103 7.120 7.031 1 T -3.030e+07 0.00e+00 a 0 - - >> 104 7.899 7.474 1 T -6.156e+05 0.00e+00 a 0 - - >> 105 4.854 0.869 1 T -1.993e+06 0.00e+00 a 0 HA.5 QD1.2 >> 106 4.010 0.867 1 T -4.092e+06 0.00e+00 a 0 - - >> 107 4.287 4.535 1 T -6.722e+06 0.00e+00 a 0 - - >> 108 4.298 0.722 1 T -1.404e+06 0.00e+00 a 0 HA.7 QG2.7 >> 109 4.297 0.914 1 T -2.139e+06 0.00e+00 a 0 - - >> 113 2.930 2.352 1 T -2.740e+06 0.00e+00 a 0 - - >> 114 4.297 1.794 1 T -7.178e+05 0.00e+00 a 0 HA.7 HG2.5 >>; >> >> 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 . . 30341 3 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 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_4 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_4 >> _Spectral_peak_list.Entry_ID 30341 >> _Spectral_peak_list.ID 4 >> _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 1H-1H TOCSY' >> _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 9.004 4.302 1 T -2.940e+05 0.00e+00 a 0 H.8 HA.7 >> 2 9.004 3.898 1 T 1.709e+07 0.00e+00 a 0 H.8 HA.8 >> 3 8.203 4.200 1 T 1.887e+07 0.00e+00 a 0 H.1 HA.1 >> 4 7.274 4.011 1 T 2.278e+07 0.00e+00 a 0 H.4 HA.4 >> 5 7.472 4.206 1 T 1.774e+07 0.00e+00 a 0 H.2 HA.2 >> 6 7.898 4.292 1 T 2.670e+07 0.00e+00 a 0 H.3 HA.3 >> 7 7.980 4.300 1 T 4.236e+07 0.00e+00 a 0 H.7 HA.7 >> 8 4.642 1.773 1 T 2.416e+07 0.00e+00 a 0 HA.6 HB2.6 >> 9 7.983 4.640 1 T -3.951e+05 0.00e+00 a 0 - - >> 10 7.900 4.199 1 T 1.080e+06 0.00e+00 a 0 - - >> 11 7.276 4.287 1 T -3.904e+05 0.00e+00 a 0 - - >> 12 8.203 2.688 1 T 2.862e+07 0.00e+00 a 0 H.1 HB2.1 >> 13 8.203 2.908 1 T 2.613e+07 0.00e+00 a 0 H.1 HB3.1 >> 14 9.004 2.604 1 T 1.653e+07 0.00e+00 a 0 H.8 HB2.8 >> 15 9.006 2.909 1 T 1.396e+07 0.00e+00 a 0 H.8 HB3.8 >> 16 7.900 2.934 1 T 3.138e+07 0.00e+00 a 0 H.3 HB2.3 >> 17 7.900 2.995 1 T 3.074e+07 0.00e+00 a 0 H.3 HB3.3 >> 18 7.278 1.948 1 T 1.357e+07 0.00e+00 a 0 H.4 HB.4 >> 19 7.278 0.845 1 T 3.159e+07 0.00e+00 a 0 H.4 QG1.4 >> 20 7.276 0.883 1 T 2.470e+07 0.00e+00 a 0 H.4 QG2.4 >> 21 7.471 2.352 1 T 1.187e+07 0.00e+00 a 0 H.2 HB2.2 >> 22 7.121 7.032 1 T 4.442e+07 0.00e+00 a 0 QE.3 QD.3 >> 23 7.204 7.034 1 T 5.037e+07 0.00e+00 a 0 HZ.3 QD.3 >> 24 2.134 1.774 1 T 8.204e+06 0.00e+00 a 0 HG2.6 HB2.6 >> 25 4.643 2.133 1 T 1.455e+07 0.00e+00 a 0 HA.6 HG2.6 >> 26 4.643 1.942 1 T 1.060e+07 0.00e+00 a 0 HA.6 HB3.6 >> 27 4.641 3.564 1 T 5.080e+06 0.00e+00 a 0 HA.6 HD2.6 >> 28 4.855 1.793 1 T 3.378e+07 0.00e+00 a 0 HA.5 HG2.5 >> 29 4.855 2.316 1 T 2.051e+07 0.00e+00 a 0 HA.5 HB2.5 >> 30 4.855 3.625 1 T 6.237e+06 0.00e+00 a 0 HA.5 HD2.5 >> 31 3.626 1.794 1 T 2.347e+07 0.00e+00 a 0 HD2.5 HG2.5 >> 32 4.204 2.353 1 T 1.195e+07 0.00e+00 a 0 HA.2 HB2.2 >> 33 2.353 1.369 1 T 3.125e+06 0.00e+00 a 0 HB2.2 HB3.2 >> 34 2.351 0.880 1 T 1.729e+07 0.00e+00 a 0 HB2.2 QD1.2 >> 35 7.473 1.738 1 T 7.720e+06 0.00e+00 a 0 H.2 HG.2 >> 36 7.473 1.356 1 T 7.428e+06 0.00e+00 a 0 H.2 HB3.2 >> 37 7.473 0.879 1 T 1.083e+07 0.00e+00 a 0 H.2 QD1.2 >> 38 1.738 0.879 1 T 3.164e+07 0.00e+00 a 0 - - >> 39 1.738 1.359 1 T 5.368e+06 0.00e+00 a 0 - - >> 40 7.980 1.571 1 T 8.547e+06 0.00e+00 a 0 H.7 HB.7 >> 41 4.297 1.566 1 T 5.714e+06 0.00e+00 a 0 HA.7 HB.7 >> 42 1.568 0.719 1 T 3.596e+07 0.00e+00 a 0 HB.7 QG2.7 >> 43 7.981 0.719 1 T 1.300e+07 0.00e+00 a 0 H.7 QG2.7 >> 44 0.719 0.781 1 T 7.085e+07 0.00e+00 a 0 QG2.7 HG13.7 >> 45 7.982 0.785 1 T 2.938e+06 0.00e+00 a 0 H.7 HG13.7 >> 46 7.981 7.474 1 T -1.348e+05 0.00e+00 a 0 - - >> 47 4.206 1.747 1 T 4.658e+06 0.00e+00 a 0 HA.2 HG.2 >> 48 4.300 1.321 1 T 1.305e+06 0.00e+00 a 0 - - >> 49 4.013 1.779 1 T 2.063e+05 0.00e+00 a 0 - - >> 53 4.640 2.000 1 T 1.006e+07 0.00e+00 a 0 HA.6 HG3.6 >> 54 7.983 2.132 1 T 2.304e+04 0.00e+00 a 0 - - >> 55 4.202 1.357 1 T 1.129e+07 0.00e+00 a 0 HA.2 HB3.2 >> 56 7.981 1.324 1 T 2.116e+06 0.00e+00 a 0 H.7 QD1.7 >> 57 7.981 0.869 1 T 2.254e+06 0.00e+00 a 0 H.7 HG12.7 >> 59 4.287 1.931 1 T 1.114e+07 0.00e+00 a 0 - - >> 60 8.800 6.877 1 T 8.499e+04 0.00e+00 a 0 - - >> 61 8.282 7.200 1 T 6.406e+05 0.00e+00 a 0 - - >> 67 4.289 2.346 1 T 4.965e+06 0.00e+00 a 0 - - >> 68 4.012 0.866 1 T 3.034e+07 0.00e+00 a 0 - - >> 69 4.353 0.868 1 T 8.477e+06 0.00e+00 a 0 - - >> 72 2.930 2.352 1 T -7.515e+05 0.00e+00 a 0 - - >> 73 7.271 7.130 1 T 2.430e+06 0.00e+00 a 0 - - >> 74 7.482 7.315 1 T 6.931e+06 0.00e+00 a 0 - - >> 75 4.297 1.794 1 T 2.775e+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 . . 30341 4 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 4 >> >> stop_ >> >>save_ >> ; save_