data_30566 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; hGRNA4-28_3s ; _BMRB_accession_number 30566 _BMRB_flat_file_name bmr30566.str _Entry_type original _Submission_date 2019-02-01 _Accession_date 2019-02-01 _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 Dastpeyman M. . . 2 Bansal P. . . 3 Wilson D. . . 4 Loukas A. . . 5 Smout M. . . 6 Daly N. . . 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" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-30 original BMRB . stop_ _Original_release_date 2019-03-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; hGRN4-28_3s ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dastpeyman M. . . 2 Bansal P. . . 3 Wilson D. . . 4 Sotillo J. . . 5 Brindley P. . . 6 Loukas A. . . 7 Smout M. . . 8 Daly N. . . stop_ _Journal_abbreviation 'to be published' _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Granulin-4 _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 2588.959 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; CDMEVSCPDGYTCCRLQSGA WGCC ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 ASP 3 MET 4 GLU 5 VAL 6 SER 7 CYS 8 PRO 9 ASP 10 GLY 11 TYR 12 THR 13 CYS 14 CYS 15 ARG 16 LEU 17 GLN 18 SER 19 GLY 20 ALA 21 TRP 22 GLY 23 CYS 24 CYS 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 '0.5 mM hGRNA4-28_3s, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TOPSPIN _Version 3.5PL6 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 3.97 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5 . pH pressure 1 . atm temperature 290 . 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 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' 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 ASP H H 6.877 0.001 . 2 2 2 ASP HA H 4.409 0.002 . 3 2 2 ASP HB2 H 2.541 0.000 . 4 2 2 ASP HB3 H 2.356 0.000 . 5 3 3 MET H H 7.957 0.003 . 6 3 3 MET HA H 4.266 0.000 . 7 3 3 MET HB2 H 1.846 0.000 . 8 3 3 MET HB3 H 1.846 0.000 . 9 3 3 MET HG2 H 2.397 0.000 . 10 3 3 MET HG3 H 2.397 0.000 . 11 4 4 GLU H H 8.479 0.001 . 12 4 4 GLU HA H 4.170 0.000 . 13 4 4 GLU HB2 H 1.973 0.000 . 14 4 4 GLU HB3 H 2.076 0.000 . 15 4 4 GLU HG2 H 2.328 0.000 . 16 4 4 GLU HG3 H 2.328 0.000 . 17 5 5 VAL H H 7.595 0.002 . 18 5 5 VAL HA H 4.101 0.000 . 19 5 5 VAL HB H 1.939 0.000 . 20 5 5 VAL HG1 H 0.896 0.000 . 21 5 5 VAL HG2 H 0.858 0.000 . 22 6 6 SER H H 8.443 0.020 . 23 6 6 SER HA H 4.548 0.000 . 24 6 6 SER HB2 H 3.727 0.000 . 25 6 6 SER HB3 H 3.812 0.000 . 26 7 7 CYS H H 8.743 0.000 . 27 7 7 CYS HA H 5.195 0.002 . 28 7 7 CYS HB2 H 2.595 0.000 . 29 7 7 CYS HB3 H 2.838 0.000 . 30 8 8 PRO HA H 4.566 0.001 . 31 8 8 PRO HB2 H 2.375 0.000 . 32 8 8 PRO HB3 H 1.980 0.003 . 33 8 8 PRO HG2 H 1.876 0.000 . 34 8 8 PRO HG3 H 1.769 0.004 . 35 8 8 PRO HD2 H 3.218 0.001 . 36 8 8 PRO HD3 H 3.868 0.000 . 37 9 9 ASP H H 8.494 0.000 . 38 9 9 ASP HA H 4.454 0.000 . 39 9 9 ASP HB2 H 2.710 0.000 . 40 9 9 ASP HB3 H 2.710 0.000 . 41 10 10 GLY H H 8.825 0.000 . 42 10 10 GLY HA2 H 4.171 0.000 . 43 10 10 GLY HA3 H 3.520 0.000 . 44 11 11 TYR H H 8.210 0.001 . 45 11 11 TYR HA H 4.953 0.000 . 46 11 11 TYR HB2 H 2.889 0.004 . 47 11 11 TYR HB3 H 2.972 0.005 . 48 11 11 TYR HD1 H 6.882 0.002 . 49 11 11 TYR HD2 H 6.882 0.002 . 50 11 11 TYR HE1 H 6.793 0.003 . 51 11 11 TYR HE2 H 6.793 0.003 . 52 12 12 THR H H 9.527 0.001 . 53 12 12 THR HA H 4.693 0.000 . 54 12 12 THR HB H 4.045 0.000 . 55 12 12 THR HG2 H 1.286 0.000 . 56 13 13 CYS H H 8.904 0.000 . 57 13 13 CYS HA H 5.312 0.000 . 58 13 13 CYS HB2 H 3.286 0.000 . 59 13 13 CYS HB3 H 3.286 0.000 . 60 14 14 CYS H H 9.378 0.001 . 61 14 14 CYS HA H 5.179 0.000 . 62 14 14 CYS HB2 H 3.108 0.000 . 63 14 14 CYS HB3 H 3.461 0.000 . 64 15 15 ARG H H 8.728 0.001 . 65 15 15 ARG HA H 3.899 0.001 . 66 15 15 ARG HB2 H 1.343 0.000 . 67 15 15 ARG HB3 H 0.950 0.000 . 68 15 15 ARG HG2 H 0.685 0.000 . 69 15 15 ARG HG3 H 0.685 0.000 . 70 16 16 LEU H H 8.828 0.002 . 71 16 16 LEU HA H 4.379 0.000 . 72 16 16 LEU HB2 H 1.714 0.000 . 73 16 16 LEU HB3 H 1.714 0.000 . 74 16 16 LEU HG H 1.577 0.000 . 75 16 16 LEU HD1 H 0.840 0.004 . 76 16 16 LEU HD2 H 0.840 0.004 . 77 17 17 GLN H H 9.005 0.001 . 78 17 17 GLN HA H 3.948 0.000 . 79 17 17 GLN HB2 H 2.091 0.000 . 80 17 17 GLN HB3 H 2.091 0.000 . 81 17 17 GLN HG2 H 2.454 0.000 . 82 17 17 GLN HG3 H 2.454 0.000 . 83 18 18 SER H H 7.747 0.003 . 84 18 18 SER HA H 4.215 0.000 . 85 18 18 SER HB2 H 4.050 0.000 . 86 18 18 SER HB3 H 3.882 0.000 . 87 19 19 GLY H H 8.056 0.003 . 88 19 19 GLY HA2 H 4.403 0.000 . 89 19 19 GLY HA3 H 3.342 0.000 . 90 20 20 ALA H H 7.319 0.001 . 91 20 20 ALA HA H 4.361 0.000 . 92 20 20 ALA HB H 1.343 0.000 . 93 21 21 TRP H H 8.477 0.001 . 94 21 21 TRP HA H 5.009 0.001 . 95 21 21 TRP HB2 H 3.259 0.001 . 96 21 21 TRP HB3 H 3.023 0.001 . 97 21 21 TRP HD1 H 7.367 0.000 . 98 21 21 TRP HE1 H 10.277 0.002 . 99 21 21 TRP HE3 H 7.566 0.004 . 100 21 21 TRP HZ2 H 7.506 0.002 . 101 21 21 TRP HZ3 H 6.986 0.000 . 102 21 21 TRP HH2 H 7.233 0.000 . 103 22 22 GLY H H 9.375 0.001 . 104 22 22 GLY HA2 H 3.780 0.000 . 105 22 22 GLY HA3 H 4.483 0.000 . 106 23 23 CYS H H 8.572 0.000 . 107 23 23 CYS HA H 5.482 0.001 . 108 23 23 CYS HB2 H 2.729 0.000 . 109 23 23 CYS HB3 H 2.729 0.000 . 110 24 24 CYS H H 9.750 0.001 . 111 24 24 CYS HA H 4.868 0.000 . 112 24 24 CYS HB2 H 2.995 0.000 . 113 24 24 CYS HB3 H 3.121 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H TOCSY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 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 30566 >> _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.Chem_shift_reference_ID . >> _Spectral_peak_list.Chem_shift_reference_label . >> _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 1 >> _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 >># INAME 1 H >># INAME 2 h >># CYANAFORMAT Hh >> 1 4.101 7.594 1 T 4.091e+03 0.00e+00 a 0 61 59 0 >> 2 1.939 7.595 1 T 1.235e+04 0.00e+00 a 0 63 59 0 >> 3 0.896 7.595 1 T 1.151e+04 0.00e+00 a 0 64 59 0 >> 4 4.171 7.595 1 T 1.633e+03 0.00e+00 a 0 0 0 0 >> 5 0.877 4.100 1 T 3.153e+04 0.00e+00 a 0 0 0 0 >> 6 0.876 1.938 1 T 1.148e+04 0.00e+00 a 0 0 0 0 >> 7 1.940 0.877 1 T 8.346e+03 0.00e+00 a 0 0 0 0 >> 8 4.103 0.896 1 T 1.523e+04 0.00e+00 a 0 0 0 0 >> 9 4.103 0.859 1 T 1.467e+04 0.00e+00 a 0 0 0 0 >> 10 4.103 1.940 1 T 6.935e+03 0.00e+00 a 0 0 0 0 >> 11 0.858 7.592 1 T 1.376e+04 0.00e+00 a 0 65 59 0 >> 12 4.171 1.971 1 T 1.621e+03 0.00e+00 a 0 0 0 0 >> 13 4.170 2.079 1 T 9.008e+03 0.00e+00 a 0 0 0 0 >> 14 4.171 2.327 1 T 3.556e+03 0.00e+00 a 0 0 0 0 >> 15 4.170 8.478 1 T 2.548e+04 0.00e+00 a 0 45 43 0 >> 16 2.328 8.478 1 T 8.630e+03 0.00e+00 a 0 53 43 0 >> 17 1.973 8.480 1 T 1.335e+04 0.00e+00 a 0 47 43 0 >> 18 2.076 8.479 1 T 8.306e+03 0.00e+00 a 0 48 43 0 >> 19 1.973 4.171 1 T 5.161e+03 0.00e+00 a 0 0 0 0 >> 20 2.328 4.174 1 T 7.736e+03 0.00e+00 a 0 0 0 0 >> 21 4.266 7.959 1 T 1.312e+04 0.00e+00 a 0 26 24 0 >> 22 4.266 8.478 1 T 2.717e+04 0.00e+00 a 0 0 0 0 >> 23 4.455 8.494 1 T 7.040e+03 0.00e+00 a 0 117 115 0 >> 24 2.397 7.958 1 T 9.460e+03 0.00e+00 a 0 34 24 0 >> 25 1.846 7.959 1 T 1.356e+04 0.00e+00 a 0 30 24 0 >> 26 4.268 2.398 1 T 5.379e+02 0.00e+00 a 0 0 0 0 >> 27 4.263 1.847 1 T 4.104e+03 0.00e+00 a 0 0 0 0 >> 28 1.845 2.399 1 T 9.442e+02 0.00e+00 a 0 0 0 0 >> 29 2.396 1.847 1 T -2.328e+03 0.00e+00 a 0 0 0 0 >> 30 1.843 4.263 1 T 3.653e+03 0.00e+00 a 0 0 0 0 >> 31 4.411 6.876 1 T 4.704e+03 0.00e+00 a 0 14 12 0 >> 32 2.356 6.878 1 T 7.334e+03 0.00e+00 a 0 17 12 0 >> 33 2.541 6.878 1 T 4.526e+03 0.00e+00 a 0 16 12 0 >> 34 4.413 2.535 1 T 7.014e+03 0.00e+00 a 0 0 0 0 >> 35 4.411 2.359 1 T 1.504e+04 0.00e+00 a 0 0 0 0 >> 36 4.406 7.958 1 T 2.355e+04 0.00e+00 a 0 0 0 0 >> 37 2.354 7.960 1 T 1.263e+04 0.00e+00 a 0 0 0 0 >> 38 4.101 8.430 1 T 4.038e+04 0.00e+00 a 0 0 0 0 >> 39 4.549 3.728 1 T 2.173e+04 0.00e+00 a 0 0 0 0 >> 40 4.548 3.812 1 T 4.392e+03 0.00e+00 a 0 0 0 0 >> 41 4.548 8.431 1 T 7.132e+03 0.00e+00 a 0 79 77 0 >> 42 3.812 8.432 1 T 8.598e+03 0.00e+00 a 0 82 77 0 >> 43 3.727 8.432 1 T 1.402e+04 0.00e+00 a 0 81 77 0 >> 44 0.859 8.432 1 T 9.782e+03 0.00e+00 a 0 0 0 0 >> 45 4.548 8.744 1 T 2.906e+04 0.00e+00 a 0 0 0 0 >> 46 5.192 8.744 1 T 1.592e+04 0.00e+00 a 0 90 88 0 >> 47 2.838 8.743 1 T 2.163e+03 0.00e+00 a 0 93 88 0 >> 48 2.595 8.743 1 T 1.802e+04 0.00e+00 a 0 92 88 0 >> 49 5.192 2.594 1 T 7.646e+03 0.00e+00 a 0 0 0 0 >> 50 5.193 2.836 1 T -2.629e+03 0.00e+00 a 0 0 0 0 >> 51 2.594 2.836 1 T 1.033e+04 0.00e+00 a 0 0 0 0 >> 52 2.838 2.591 1 T 8.956e+04 0.00e+00 a 0 0 0 0 >> 53 3.870 3.215 1 T 6.267e+04 0.00e+00 a 0 112 103 0 >> 54 5.196 3.217 1 T 1.272e+04 0.00e+00 a 0 0 0 0 >> 55 3.868 1.974 1 T 3.899e+03 0.00e+00 a 0 0 0 0 >> 56 3.866 1.887 1 T 8.244e+03 0.00e+00 a 0 0 0 0 >> 57 3.869 1.754 1 T 8.880e+03 0.00e+00 a 0 0 0 0 >> 58 3.216 3.867 1 T 6.824e+04 0.00e+00 a 0 0 0 0 >> 59 2.894 6.882 1 T 6.713e+03 0.00e+00 a 0 0 0 0 >> 60 2.976 6.883 1 T 4.405e+03 0.00e+00 a 0 0 0 0 >> 61 2.891 8.210 1 T 3.393e+03 0.00e+00 a 0 138 134 0 >> 62 2.976 8.211 1 T 8.167e+03 0.00e+00 a 0 139 134 0 >> 63 4.953 8.209 1 T 4.907e+03 0.00e+00 a 0 136 134 0 >> 64 6.883 8.211 1 T 2.540e+03 0.00e+00 a 0 0 0 0 >> 65 8.208 6.884 1 T 2.831e+02 0.00e+00 a 0 0 0 0 >> 66 6.790 6.880 1 T 4.099e+05 0.00e+00 a 0 142 141 0 >> 67 4.953 2.891 1 T 1.020e+04 0.00e+00 a 0 0 0 0 >> 68 4.955 2.974 1 T 6.373e+03 0.00e+00 a 0 0 0 0 >> 69 4.937 6.875 1 T 1.732e+04 0.00e+00 a 0 0 0 0 >> 70 4.943 9.530 1 T 2.281e+04 0.00e+00 a 0 0 0 0 >> 71 2.886 9.535 1 T 7.564e+03 0.00e+00 a 0 0 0 0 >> 72 4.045 9.528 1 T 2.172e+03 0.00e+00 a 0 162 158 0 >> 73 4.693 9.528 1 T 4.262e+03 0.00e+00 a 0 160 158 0 >> 74 1.284 4.045 1 T 3.725e+04 0.00e+00 a 0 0 0 0 >> 75 4.047 1.282 1 T 4.583e+04 0.00e+00 a 0 0 0 0 >> 76 4.694 1.282 1 T 1.038e+04 0.00e+00 a 0 0 0 0 >> 77 1.286 9.525 1 T 1.235e+04 0.00e+00 a 0 163 158 0 >> 78 5.312 8.904 1 T 1.355e+04 0.00e+00 a 0 174 172 0 >> 79 3.286 8.904 1 T 3.529e+04 0.00e+00 a 0 178 172 0 >> 80 4.696 8.906 1 T 6.011e+04 0.00e+00 a 0 0 0 0 >> 81 4.047 8.906 1 T 1.475e+04 0.00e+00 a 0 0 0 0 >> 82 1.286 8.904 1 T 1.776e+04 0.00e+00 a 0 0 0 0 >> 83 5.315 3.286 1 T 7.760e+03 0.00e+00 a 0 0 0 0 >> 84 5.311 9.377 1 T 4.515e+04 0.00e+00 a 0 0 0 0 >> 85 5.179 9.378 1 T 9.847e+03 0.00e+00 a 0 185 183 0 >> 86 3.461 9.378 1 T 5.498e+02 0.00e+00 a 0 188 183 0 >> 87 3.108 9.379 1 T 4.130e+03 0.00e+00 a 0 187 183 0 >> 88 5.180 3.463 1 T 8.985e+03 0.00e+00 a 0 0 0 0 >> 89 5.181 3.105 1 T 7.070e+03 0.00e+00 a 0 0 0 0 >> 90 5.484 9.378 1 T 7.771e+03 0.00e+00 a 0 0 0 0 >> 91 5.180 8.726 1 T 2.301e+04 0.00e+00 a 0 0 0 0 >> 92 3.900 8.727 1 T 5.790e+02 0.00e+00 a 0 196 194 0 >> 93 0.685 8.728 1 T -4.090e+03 0.00e+00 a 0 204 194 0 >> 94 0.950 8.727 1 T 1.239e+04 0.00e+00 a 0 199 194 0 >> 95 1.343 8.729 1 T 1.413e+04 0.00e+00 a 0 198 194 0 >> 96 3.896 6.686 1 T 1.598e+03 0.00e+00 a 0 0 0 0 >> 97 2.963 6.687 1 T 2.419e+03 0.00e+00 a 0 0 0 0 >> 98 1.344 6.688 1 T 3.598e+03 0.00e+00 a 0 0 0 0 >> 99 0.951 6.686 1 T 5.856e+03 0.00e+00 a 0 0 0 0 >> 100 0.686 6.685 1 T 9.702e+02 0.00e+00 a 0 0 0 0 >> 101 0.682 3.904 1 T 6.137e+03 0.00e+00 a 0 0 0 0 >> 102 0.944 3.891 1 T 1.213e+04 0.00e+00 a 0 0 0 0 >> 103 1.354 3.894 1 T 1.227e+04 0.00e+00 a 0 0 0 0 >> 104 3.894 0.951 1 T 1.295e+04 0.00e+00 a 0 0 0 0 >> 105 3.104 8.729 1 T 1.356e+04 0.00e+00 a 0 0 0 0 >> 106 3.900 8.827 1 T 4.173e+04 0.00e+00 a 0 0 0 0 >> 107 1.577 8.828 1 T 8.430e+03 0.00e+00 a 0 229 221 0 >> 108 0.844 8.832 1 T 2.396e+04 0.00e+00 a 0 240 221 0 >> 109 1.343 7.319 1 T 1.612e+04 0.00e+00 a 0 283 280 0 >> 110 1.714 8.827 1 T 1.929e+04 0.00e+00 a 0 227 221 0 >> 111 4.379 8.828 1 T 1.827e+04 0.00e+00 a 0 223 221 0 >> 112 4.376 0.837 1 T 2.550e+04 0.00e+00 a 0 0 0 0 >> 113 1.341 8.831 1 T 9.564e+03 0.00e+00 a 0 0 0 0 >> 114 4.380 9.005 1 T 6.030e+04 0.00e+00 a 0 0 0 0 >> 115 3.948 9.006 1 T 2.020e+04 0.00e+00 a 0 245 243 0 >> 116 3.948 2.089 1 T 1.424e+04 0.00e+00 a 0 0 0 0 >> 117 3.950 2.455 1 T 2.120e+03 0.00e+00 a 0 0 0 0 >> 118 2.454 9.006 1 T 9.410e+03 0.00e+00 a 0 253 243 0 >> 119 2.091 9.006 1 T 6.328e+04 0.00e+00 a 0 249 243 0 >> 120 1.699 9.007 1 T 3.152e+04 0.00e+00 a 0 0 0 0 >> 121 0.835 9.004 1 T 1.744e+04 0.00e+00 a 0 0 0 0 >> 122 1.698 7.742 1 T 2.168e+04 0.00e+00 a 0 0 0 0 >> 123 2.090 7.743 1 T 1.057e+04 0.00e+00 a 0 0 0 0 >> 124 4.215 7.745 1 T 1.672e+04 0.00e+00 a 0 264 262 0 >> 125 4.050 7.745 1 T 1.432e+04 0.00e+00 a 0 266 262 0 >> 126 3.882 7.745 1 T 2.472e+04 0.00e+00 a 0 267 262 0 >> 127 4.215 4.049 1 T 1.139e+04 0.00e+00 a 0 0 0 0 >> 128 4.215 3.881 1 T 1.843e+04 0.00e+00 a 0 0 0 0 >> 129 4.051 4.214 1 T 4.795e+04 0.00e+00 a 0 0 0 0 >> 130 3.883 4.215 1 T 3.523e+04 0.00e+00 a 0 0 0 0 >> 131 3.882 4.051 1 T 1.163e+05 0.00e+00 a 0 0 0 0 >> 132 4.048 3.881 1 T 1.707e+05 0.00e+00 a 0 0 0 0 >> 133 5.010 8.477 1 T 8.342e+03 0.00e+00 a 0 292 290 0 >> 134 3.023 8.478 1 T 2.363e+04 0.00e+00 a 0 295 290 0 >> 135 3.258 8.476 1 T 7.530e+03 0.00e+00 a 0 294 290 0 >> 136 5.015 3.256 1 T 6.227e+03 0.00e+00 a 0 0 0 0 >> 137 5.012 3.021 1 T 7.762e+03 0.00e+00 a 0 0 0 0 >> 138 3.021 7.366 1 T 3.040e+04 0.00e+00 a 0 0 0 0 >> 139 3.259 7.368 1 T 8.330e+03 0.00e+00 a 0 0 0 0 >> 140 7.367 10.279 1 T 5.654e+04 0.00e+00 a 0 303 307 0 >> 141 7.233 7.508 1 T 5.330e+04 0.00e+00 a 0 311 310 0 >> 142 6.986 7.508 1 T 1.601e+03 0.00e+00 a 0 308 310 0 >> 143 6.985 7.236 1 T 5.085e+04 0.00e+00 a 0 0 0 0 >> 144 7.504 7.233 1 T 1.007e+05 0.00e+00 a 0 0 0 0 >> 145 7.234 7.567 1 T 7.777e+03 0.00e+00 a 0 0 0 0 >> 146 6.981 7.566 1 T 7.106e+04 0.00e+00 a 0 0 0 0 >> 147 7.569 6.979 1 T 2.329e+04 0.00e+00 a 0 0 0 0 >> 148 7.234 6.982 1 T 4.315e+04 0.00e+00 a 0 0 0 0 >> 149 5.009 7.562 1 T 2.390e+03 0.00e+00 a 0 0 0 0 >> 150 3.261 7.565 1 T 5.068e+03 0.00e+00 a 0 0 0 0 >> 151 3.022 7.572 1 T 1.140e+04 0.00e+00 a 0 0 0 0 >> 152 3.258 9.374 1 T 1.325e+04 0.00e+00 a 0 0 0 0 >> 153 4.483 9.375 1 T 5.633e+03 0.00e+00 a 0 317 314 0 >> 154 3.780 9.376 1 T 1.550e+04 0.00e+00 a 0 316 314 0 >> 155 5.008 9.374 1 T 4.459e+04 0.00e+00 a 0 0 0 0 >> 156 5.009 8.827 1 T 6.094e+03 0.00e+00 a 0 0 0 0 >> 157 4.487 8.571 1 T 7.287e+03 0.00e+00 a 0 0 0 0 >> 158 3.777 8.571 1 T 1.185e+04 0.00e+00 a 0 0 0 0 >> 159 5.481 8.572 1 T 8.426e+03 0.00e+00 a 0 323 321 0 >> 160 2.728 8.573 1 T 1.605e+04 0.00e+00 a 0 327 321 0 >> 161 0.834 8.574 1 T 1.057e+04 0.00e+00 a 0 0 0 0 >> 162 0.839 9.376 1 T 1.026e+04 0.00e+00 a 0 0 0 0 >> 163 5.481 9.750 1 T 2.516e+04 0.00e+00 a 0 0 0 0 >> 164 4.868 9.748 1 T 1.345e+04 0.00e+00 a 0 334 332 0 >> 165 5.482 2.729 1 T 3.236e+04 0.00e+00 a 0 0 0 0 >> 166 2.725 5.483 1 T 1.342e+04 0.00e+00 a 0 0 0 0 >> 167 3.121 9.752 1 T 1.059e+04 0.00e+00 a 0 337 332 0 >> 168 2.995 9.751 1 T 2.847e+03 0.00e+00 a 0 336 332 0 >> 169 1.342 8.475 1 T 1.794e+04 0.00e+00 a 0 0 0 0 >> 170 4.361 7.318 1 T 1.312e+04 0.00e+00 a 0 282 280 0 >> 171 3.947 7.747 1 T 1.012e+04 0.00e+00 a 0 0 0 0 >> 172 4.403 8.054 1 T 6.630e+03 0.00e+00 a 0 275 273 0 >> 173 3.882 8.828 1 T 3.100e+04 0.00e+00 a 0 0 0 0 >> 174 3.342 8.054 1 T 1.774e+04 0.00e+00 a 0 276 273 0 >> 175 4.362 8.475 1 T 3.262e+04 0.00e+00 a 0 0 0 0 >> 176 3.520 8.825 1 T 1.817e+04 0.00e+00 a 0 130 127 0 >> 177 4.171 8.825 1 T 1.591e+04 0.00e+00 a 0 129 127 0 >> 178 2.710 8.494 1 T 4.678e+04 0.00e+00 a 0 121 115 0 >> 179 3.518 8.213 1 T 1.088e+04 0.00e+00 a 0 0 0 0 >> 180 4.454 8.826 1 T 4.833e+04 0.00e+00 a 0 0 0 0 >> 181 4.404 7.318 1 T 6.311e+03 0.00e+00 a 0 0 0 0 >> 182 4.456 2.715 1 T 4.324e+04 0.00e+00 a 0 0 0 0 >> 183 4.357 1.346 1 T 3.220e+04 0.00e+00 a 0 0 0 0 >> 184 1.578 0.842 1 T 8.860e+04 0.00e+00 a 0 0 0 0 >> 185 1.704 0.841 1 T 5.377e+04 0.00e+00 a 0 0 0 0 >> 186 0.839 1.578 1 T 2.949e+04 0.00e+00 a 0 0 0 0 >> 187 0.840 1.706 1 T 4.261e+04 0.00e+00 a 0 0 0 0 >> 188 0.687 0.948 1 T 5.039e+04 0.00e+00 a 0 0 0 0 >> 189 0.952 0.689 1 T 2.944e+04 0.00e+00 a 0 0 0 0 >> 190 2.463 0.947 1 T 7.363e+03 0.00e+00 a 0 0 0 0 >> 191 3.108 3.468 1 T 8.346e+04 0.00e+00 a 0 0 0 0 >> 192 3.463 3.100 1 T 1.010e+05 0.00e+00 a 0 0 0 0 >> 193 4.182 3.517 1 T -9.253e+03 0.00e+00 a 0 0 0 0 >> 194 3.519 4.176 1 T -9.742e+03 0.00e+00 a 0 0 0 0 >> 195 4.401 3.343 1 T 1.319e+04 0.00e+00 a 0 0 0 0 >> 196 3.342 4.398 1 T 1.034e+04 0.00e+00 a 0 0 0 0 >> 197 3.779 4.500 1 T 2.540e+04 0.00e+00 a 0 0 0 0 >> 198 5.006 3.898 1 T 1.420e+04 0.00e+00 a 0 0 0 0 >> 199 4.692 4.045 1 T 1.937e+04 0.00e+00 a 0 0 0 0 >> 200 4.376 1.709 1 T 1.199e+04 0.00e+00 a 0 0 0 0 >> 201 4.376 1.736 1 T 1.593e+04 0.00e+00 a 0 0 0 0 >> 202 4.377 1.683 1 T 1.852e+04 0.00e+00 a 0 0 0 0 >> 203 5.320 5.482 1 T 1.261e+04 0.00e+00 a 0 0 0 0 >> 204 9.529 9.751 1 T 8.786e+03 0.00e+00 a 0 0 0 0 >> 205 9.754 9.532 1 T 1.203e+04 0.00e+00 a 0 0 0 0 >> 206 3.898 9.378 1 T 8.319e+03 0.00e+00 a 0 0 0 0 >> 207 7.320 8.059 1 T 2.253e+04 0.00e+00 a 0 0 0 0 >> 208 8.057 7.317 1 T 1.916e+04 0.00e+00 a 0 0 0 0 >> 209 7.751 8.059 1 T 1.265e+04 0.00e+00 a 0 0 0 0 >> 210 8.046 7.743 1 T 1.728e+04 0.00e+00 a 0 0 0 0 >> 211 7.599 8.479 1 T 2.256e+04 0.00e+00 a 0 0 0 0 >> 212 8.480 7.598 1 T 1.773e+04 0.00e+00 a 0 0 0 0 >> 213 7.504 10.275 1 T 2.951e+04 0.00e+00 a 0 310 307 0 >> 214 7.503 7.564 1 T 7.530e+03 0.00e+00 a 0 310 304 0 >> 215 8.209 8.826 1 T 1.961e+04 0.00e+00 a 0 0 0 0 >> 216 8.827 8.209 1 T 1.123e+04 0.00e+00 a 0 0 0 0 >> 217 9.005 7.744 1 T 1.877e+04 0.00e+00 a 0 0 0 0 >> 218 9.376 7.561 1 T -5.402e+03 0.00e+00 a 0 0 0 0 >> 219 7.562 9.377 1 T 9.738e+03 0.00e+00 a 0 0 0 0 >> 220 7.748 9.005 1 T 1.607e+04 0.00e+00 a 0 0 0 0 >> 221 7.609 8.982 1 T 1.269e+04 0.00e+00 a 0 0 0 0 >> 222 1.765 6.879 1 T 4.427e+03 0.00e+00 a 0 0 0 0 >> 223 1.983 6.881 1 T 2.776e+03 0.00e+00 a 0 0 0 0 >> 224 1.340 0.944 1 T 5.687e+04 0.00e+00 a 0 0 0 0 >> 225 1.347 0.839 1 T 1.907e+04 0.00e+00 a 0 0 0 0 >> 226 2.345 2.537 1 T 1.388e+05 0.00e+00 a 0 0 0 0 >> 227 2.312 2.457 1 T 1.090e+05 0.00e+00 a 0 0 0 0 >> 228 2.456 2.315 1 T 1.017e+05 0.00e+00 a 0 0 0 0 >> 229 2.545 2.353 1 T 1.255e+05 0.00e+00 a 0 0 0 0 >> 230 2.373 1.870 1 T 1.483e+04 0.00e+00 a 0 0 0 0 >> 231 2.403 1.854 1 T 6.180e+03 0.00e+00 a 0 0 0 0 >> 232 2.366 1.994 1 T 3.280e+04 0.00e+00 a 0 0 0 0 >> 233 2.342 1.974 1 T 2.239e+04 0.00e+00 a 0 0 0 0 >> 234 2.457 2.105 1 T 1.166e+04 0.00e+00 a 0 0 0 0 >> 235 2.510 2.149 1 T 6.192e+03 0.00e+00 a 0 0 0 0 >> 236 2.461 2.075 1 T -8.393e+03 0.00e+00 a 0 0 0 0 >> 237 2.467 2.035 1 T 7.556e+03 0.00e+00 a 0 0 0 0 >> 238 2.333 2.088 1 T 1.679e+04 0.00e+00 a 0 0 0 0 >> 239 2.731 2.971 1 T 2.779e+04 0.00e+00 a 0 0 0 0 >> 240 2.851 3.088 1 T 3.923e+04 0.00e+00 a 0 0 0 0 >> 241 3.021 3.250 1 T 7.654e+04 0.00e+00 a 0 0 0 0 >> 242 2.992 3.124 1 T 1.940e+05 0.00e+00 a 0 0 0 0 >> 243 2.857 2.952 1 T 2.064e+05 0.00e+00 a 0 0 0 0 >> 244 2.730 2.884 1 T 1.552e+04 0.00e+00 a 0 0 0 0 >> 245 2.733 3.218 1 T 3.932e+03 0.00e+00 a 0 0 0 0 >> 246 7.951 8.480 1 T 2.303e+03 0.00e+00 a 0 0 0 0 >> 247 8.485 7.955 1 T 8.525e+03 0.00e+00 a 0 0 0 0 >> 248 8.478 7.366 1 T 2.815e+04 0.00e+00 a 0 77 0 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 >> >> 2 . . H 1 H . aliased 11.98 ppm . . . 4.87 . . 30566 1 >> >> stop_ >> >>save_ >> ; save_