data_34391 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D NMR solution structure of ligand peptide (Ac)EVNPPVP of Pro-Pro endopeptidase-1 ; _BMRB_accession_number 34391 _BMRB_flat_file_name bmr34391.str _Entry_type original _Submission_date 2019-04-04 _Accession_date 2019-04-04 _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 Diaz D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 43 "13C chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-18 original BMRB . stop_ _Original_release_date 2019-10-11 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31182482 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pichlo C. . . 2 Juetten L. . . 3 Wojtalla F. . . 4 Schacherl M. . . 5 Diaz D. . . 6 Baumann U. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 294 _Journal_issue 30 _Journal_ASTM JBCHA3 _Journal_ISSN 1083-351X _Journal_CSD 0071 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11525 _Page_last 11535 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACE-GLU-VAL-ASN-PRO-PRO-VAL-PRO-NH2 _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 . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 774.883 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 9 _Mol_residue_sequence ; XEVNPPVPX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 GLU 3 VAL 4 ASN 5 PRO 6 PRO 7 VAL 8 PRO 9 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 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 C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? 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 $entity_1 'Clostridioides difficile' 1496 Bacteria . Clostridioides difficile 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 mM peptide, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE II' _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-13C_HSQC_3 _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 'ionic strength' 0.175 . M pH 7 . 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 carbons' ppm 0 internal direct . . . 1.0 DSS H 1 'methyl protons' ppm 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_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_1 stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '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 2 2 GLU H H 8.317 0.020 1 2 2 2 GLU HA H 4.257 0.020 1 3 2 2 GLU CA C 53.709 0.3 1 4 2 2 GLU CB C 27.611 0.3 1 5 2 2 GLU CG C 33.475 0.3 1 6 2 2 GLU HB2 H 1.987 0.020 2 7 2 2 GLU HB3 H 1.884 0.020 2 8 2 2 GLU HG2 H 2.236 0.020 1 9 2 2 GLU HG3 H 2.236 0.020 1 10 3 3 VAL H H 8.258 0.020 1 11 3 3 VAL HA H 4.106 0.020 1 12 3 3 VAL HB H 2.036 0.020 1 13 3 3 VAL CA C 59.491 0.3 1 14 3 3 VAL CB C 30.063 0.3 1 15 3 3 VAL CG1 C 17.438 0.3 1 16 3 3 VAL HG1 H 0.914 0.020 1 17 3 3 VAL HG2 H 0.914 0.020 1 18 4 4 ASN H H 8.585 0.020 1 19 4 4 ASN HA H 5.005 0.020 1 20 4 4 ASN CA C 48.572 0.3 1 21 4 4 ASN CB C 36.034 0.3 1 22 4 4 ASN HB2 H 2.777 0.020 2 23 4 4 ASN HB3 H 2.628 0.020 2 24 4 4 ASN HD21 H 6.942 0.020 1 25 4 4 ASN HD22 H 7.600 0.020 1 26 5 5 PRO HA H 4.666 0.020 1 27 5 5 PRO CA C 58.723 0.3 1 28 5 5 PRO CB C 28.101 0.3 1 29 5 5 PRO CG C 24.522 0.3 1 30 5 5 PRO CD C 47.837 0.3 1 31 5 5 PRO HB2 H 2.324 0.020 2 32 5 5 PRO HB3 H 1.925 0.020 2 33 5 5 PRO HG2 H 2.033 0.020 1 34 5 5 PRO HG3 H 2.033 0.020 1 35 5 5 PRO HD2 H 3.793 0.020 2 36 5 5 PRO HD3 H 3.691 0.020 2 37 6 6 PRO HA H 4.455 0.020 1 38 6 6 PRO CA C 60.088 0.3 1 39 6 6 PRO CB C 29.203 0.3 1 40 6 6 PRO CG C 24.578 0.3 1 41 6 6 PRO CD C 47.693 0.3 1 42 6 6 PRO HB2 H 2.265 0.020 2 43 6 6 PRO HB3 H 1.867 0.020 2 44 6 6 PRO HG2 H 1.997 0.020 2 45 6 6 PRO HG3 H 1.888 0.020 2 46 6 6 PRO HD2 H 3.805 0.020 2 47 6 6 PRO HD3 H 3.649 0.020 2 48 7 7 VAL H H 8.198 0.020 1 49 7 7 VAL HA H 4.413 0.020 1 50 7 7 VAL HB H 2.089 0.020 1 51 7 7 VAL CA C 56.932 0.3 1 52 7 7 VAL CB C 29.721 0.3 1 53 7 7 VAL CG1 C 17.260 0.3 1 54 7 7 VAL HG1 H 0.967 0.020 1 55 7 7 VAL HG2 H 0.967 0.020 1 56 8 8 PRO HA H 4.350 0.020 1 57 8 8 PRO CA C 60.429 0.3 1 58 8 8 PRO CB C 29.538 0.3 1 59 8 8 PRO CG C 24.613 0.3 1 60 8 8 PRO CD C 48.198 0.3 1 61 8 8 PRO HB2 H 2.305 0.020 2 62 8 8 PRO HB3 H 1.923 0.020 2 63 8 8 PRO HG2 H 2.051 0.020 1 64 8 8 PRO HG3 H 2.051 0.020 1 65 8 8 PRO HD2 H 3.852 0.020 2 66 8 8 PRO HD3 H 3.693 0.020 2 stop_ save_ save_spectral_peak_list_1 _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_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 34391 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _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 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >>#FORMAT xeasy2D >>#INAME 1 h >>#INAME 2 H >>#CYANAFORMAT hH >> 1 8.312 2.017 4 U 7.425E+02 0.000E+00 - 0 0 0 >> 2 2.017 8.312 4 U 4.027E+02 0.000E+00 - 0 0 0 >> 4 2.628 3.805 3 U 6.952E+01 0.000E+00 - 0 0 0 #QU 0.698 #SUP 0.70 >> 5 2.628 3.691 3 U 1.394E+02 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 >> 6 3.691 2.628 3 U 2.230E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 8 1.997 4.455 3 U 1.486E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 10 1.997 3.805 3 U 2.985E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 12 1.997 3.649 3 U 1.937E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 16 8.580 2.033 3 U 6.317E+01 0.000E+00 - 0 0 0 #QU 0.978 #SUP 0.98 >> 17 8.580 2.758 3 U 2.400E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 18 8.580 4.106 3 U 6.144E+02 0.000E+00 - 0 0 0 #QU 0.809 #SUP 0.81 >> 20 8.580 2.628 3 U 1.233E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 21 8.580 5.003 3 U 1.644E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 22 8.580 0.914 3 U 5.324E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 25 6.942 2.758 3 U 1.077E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 27 6.942 2.628 3 U 3.544E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 28 6.942 5.003 3 U 2.335E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 29 4.455 1.997 3 U 4.170E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 31 4.455 1.867 3 U 9.703E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 33 4.455 8.192 3 U 6.672E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 34 4.455 1.888 3 U 9.703E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 36 4.455 2.265 3 U 2.793E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 38 4.413 2.089 3 U 4.040E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 39 4.413 3.852 3 U 1.330E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 40 4.413 3.693 3 U 8.504E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 41 4.413 8.192 3 U 2.900E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 42 4.413 0.967 3 U 5.367E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 45 2.033 4.666 3 U 2.551E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 47 2.033 3.793 3 U 1.399E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 49 2.033 3.691 3 U 4.647E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 51 8.312 1.884 3 U 4.292E+02 0.000E+00 - 0 0 0 #QU 0.859 #SUP 0.86 >> 52 8.312 1.987 3 U 1.231E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 53 8.312 4.262 3 U 9.130E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 54 8.312 2.236 3 U 2.135E+02 0.000E+00 - 0 0 0 #QU 0.940 #SUP 0.94 >> 55 2.089 4.413 3 U 4.289E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 57 2.089 8.192 3 U 2.999E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 58 2.089 0.967 3 U 9.173E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 60 7.636 1.923 3 U 5.285E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 61 7.636 2.305 3 U 3.478E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 62 7.636 0.967 3 U 4.758E+01 0.000E+00 - 0 0 0 #QU 0.919 #SUP 0.92 >> 64 7.636 4.339 3 U 9.119E+02 0.000E+00 - 0 0 0 #QU 0.673 #SUP 0.67 >> 65 3.852 4.413 3 U 1.537E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 67 3.852 1.923 3 U 9.076E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 69 3.852 2.305 3 U 1.104E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 70 3.852 0.967 3 U 7.870E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 72 3.852 2.051 3 U 3.286E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 77 4.666 2.324 3 U 1.957E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 79 1.923 7.636 3 U 1.241E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 80 1.923 3.852 3 U 1.524E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 82 1.923 3.693 3 U 2.122E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 84 1.923 4.339 3 U 1.789E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 86 1.884 8.312 3 U 8.742E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 89 1.884 4.262 3 U 2.599E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 91 2.758 8.580 3 U 2.778E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 92 2.758 6.942 3 U 3.176E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 94 2.758 7.600 3 U 1.021E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 96 2.758 3.793 3 U 9.881E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 97 2.758 3.691 3 U 2.558E+02 0.000E+00 - 0 0 0 #QU 0.993 #SUP 0.99 >> 98 2.758 5.003 3 U 8.559E+02 0.000E+00 - 0 0 0 #QU 0.971 #SUP 0.97 >> 99 4.106 8.580 3 U 2.778E+02 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 >> 101 4.106 2.036 3 U 4.966E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 102 4.106 8.254 3 U 1.602E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 103 4.106 5.003 3 U 5.203E+01 0.000E+00 - 0 0 0 #QU 0.994 #SUP 0.99 >> 104 4.106 0.914 3 U 1.432E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 106 1.867 4.455 3 U 2.988E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 108 1.867 3.805 3 U 1.119E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 109 1.867 8.192 3 U 7.419E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 111 1.867 3.649 3 U 5.328E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 113 2.036 4.106 3 U 5.956E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 115 2.036 8.254 3 U 1.289E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 119 7.600 2.758 3 U 7.155E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 121 7.600 2.628 3 U 2.280E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 122 7.600 5.003 3 U 5.222E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 123 3.693 4.413 3 U 9.529E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 125 3.693 1.923 3 U 1.460E+02 0.000E+00 - 0 0 0 #QU 0.980 #SUP 1.00 >> 127 3.693 2.305 3 U 9.157E+01 0.000E+00 - 0 0 0 #QU 0.402 #SUP 1.00 >> 130 3.805 1.997 3 U 3.666E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 132 3.805 1.867 3 U 6.668E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 134 3.805 1.888 3 U 6.428E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 136 3.805 2.265 3 U 3.751E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 138 1.925 4.666 3 U 1.972E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 140 1.925 3.793 3 U 8.986E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 142 1.925 3.691 3 U 2.252E+02 0.000E+00 - 0 0 0 #QU 0.980 #SUP 0.98 >> 143 1.987 8.312 3 U 5.184E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 146 1.987 4.262 3 U 1.830E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 148 8.192 4.455 3 U 2.212E+03 0.000E+00 - 0 0 0 #QU 0.607 #SUP 0.61 >> 149 8.192 4.413 3 U 8.058E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 150 8.192 2.089 3 U 5.077E+02 0.000E+00 - 0 0 0 #QU 0.781 #SUP 0.78 >> 151 8.192 1.867 3 U 1.315E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 153 8.192 3.649 3 U 3.719E+01 0.000E+00 - 0 0 0 #QU 0.998 #SUP 1.00 >> 154 8.192 0.967 3 U 1.621E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 155 8.192 2.265 3 U 5.097E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 157 1.888 4.455 3 U 4.632E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 159 1.888 3.805 3 U 1.211E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 161 1.888 3.649 3 U 1.712E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 163 2.628 8.580 3 U 4.890E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 164 2.628 6.942 3 U 4.020E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 166 2.628 7.600 3 U 9.030E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 168 2.628 5.003 3 U 2.595E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 169 3.793 2.033 3 U 6.978E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 170 3.793 4.666 3 U 1.433E+03 0.000E+00 - 0 0 0 #QU 0.698 #SUP 0.70 >> 171 3.793 2.758 3 U 4.540E+01 0.000E+00 - 0 0 0 #QU 0.998 #SUP 1.00 >> 174 3.793 2.324 3 U 1.506E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 176 3.793 5.003 3 U 1.302E+03 0.000E+00 - 0 0 0 #QU 0.928 #SUP 0.93 >> 177 3.793 0.914 3 U 5.229E+01 0.000E+00 - 0 0 0 #QU 0.989 #SUP 0.99 >> 178 2.305 7.636 3 U 4.120E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 179 2.305 3.852 3 U 1.693E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 181 2.305 3.693 3 U 8.378E+01 0.000E+00 - 0 0 0 #QU 0.402 #SUP 1.00 >> 183 2.305 4.339 3 U 8.496E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 185 4.262 8.312 3 U 8.188E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 186 4.262 1.884 3 U 6.613E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 187 4.262 1.987 3 U 8.427E+02 0.000E+00 - 0 0 0 #QU 0.976 #SUP 0.98 >> 189 4.262 8.254 3 U 5.915E+02 0.000E+00 - 0 0 0 #QU 0.954 #SUP 0.95 >> 190 4.262 2.236 3 U 4.373E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 191 4.262 0.914 3 U 1.486E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 193 3.649 1.997 3 U 1.390E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 195 3.649 1.867 3 U 8.979E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 197 3.649 8.192 3 U 1.344E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 198 3.649 1.888 3 U 7.837E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 200 3.649 2.265 3 U 6.802E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 201 0.967 4.413 3 U 8.140E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 203 0.967 7.636 3 U 1.965E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 204 0.967 3.852 3 U 4.574E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 205 0.967 8.192 3 U 4.512E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 207 0.967 3.691 3 U 3.346E+02 0.000E+00 - 0 0 0 #QU 0.337 #SUP 0.99 >> 209 2.324 4.666 3 U 7.514E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 211 2.324 3.793 3 U 1.402E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 213 2.324 3.691 3 U 3.272E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 215 2.265 4.455 3 U 7.795E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 217 2.265 3.805 3 U 1.635E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 218 2.265 8.192 3 U 4.958E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 220 2.265 3.649 3 U 7.535E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 222 8.254 4.106 3 U 2.244E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 223 8.254 2.036 3 U 3.396E+02 0.000E+00 - 0 0 0 #QU 0.869 #SUP 0.87 >> 224 8.254 4.262 3 U 4.612E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 226 8.254 0.914 3 U 4.712E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 229 6.959 4.339 3 U 1.123E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 230 4.339 7.636 3 U 3.216E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 234 4.339 2.305 3 U 1.143E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 235 4.339 6.959 3 U 5.723E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 238 3.691 2.033 3 U 5.986E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 239 3.691 4.666 3 U 9.778E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 240 3.691 2.758 3 U 9.014E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 241 3.691 1.925 3 U 1.292E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 243 3.691 0.967 3 U 1.813E+02 0.000E+00 - 0 0 0 #QU 0.331 #SUP 0.99 >> 244 3.691 2.324 3 U 8.993E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 246 3.691 5.003 3 U 1.041E+03 0.000E+00 - 0 0 0 #QU 0.952 #SUP 0.95 >> 247 2.051 3.852 3 U 4.220E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 249 2.051 3.693 3 U 1.661E+02 0.000E+00 - 0 0 0 #QU 0.440 #SUP 1.00 >> 251 2.051 4.339 3 U 1.461E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 253 2.236 8.312 3 U 8.312E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 256 2.236 4.262 3 U 1.706E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 258 5.003 8.580 3 U 3.390E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 259 5.003 6.942 3 U 1.052E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 260 5.003 2.758 3 U 7.780E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 261 5.003 4.106 3 U 1.693E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 262 5.003 7.600 3 U 1.340E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 263 5.003 2.628 3 U 6.013E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 264 5.003 3.793 3 U 8.329E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 265 5.003 3.691 3 U 3.796E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 267 5.003 0.914 3 U 8.730E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 269 0.914 4.106 3 U 1.592E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 271 0.914 3.793 3 U 6.841E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 272 0.914 4.262 3 U 1.588E+02 0.000E+00 - 0 0 0 #QU 0.993 #SUP 0.99 >> 273 0.914 8.254 3 U 3.680E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 >> 274 0.914 5.003 3 U 6.469E+01 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 >>; >> >> 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 . . . 4.76 . . 34391 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 34391 1 >> >> stop_ >> >>save_ >> ; save_