data_30274 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Design of a novel cyclic peptide that alleviates symptoms in a murine model of inflammatory bowel disease ; _BMRB_accession_number 30274 _BMRB_flat_file_name bmr30274.str _Entry_type original _Submission_date 2017-03-28 _Accession_date 2017-03-28 _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 Daly N. L. . 2 'Cobos Caceres' C. . . 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" 83 "13C chemical shifts" 29 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-24 update BMRB 'update entry citation' 2017-05-04 original author 'original release' stop_ _Original_release_date 2017-05-02 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; An engineered cyclic peptide alleviates symptoms of inflammation in a murine model of inflammatory bowel disease. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28473469 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'Claudia Cobos' C. . . 2 Bansal P. S. . 3 Navarro S. . . 4 Wilson D. . . 5 Don L. . . 6 Giacomin P. . . 7 Loukas A. . . 8 Daly N. L. . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 292 _Journal_issue 24 _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 10288 _Page_last 10294 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cyc-MC12 _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 1591.830 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRCTQAWPPICFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 CYS 4 THR 5 GLN 6 ALA 7 TRP 8 PRO 9 PRO 10 ILE 11 CYS 12 PHE 13 PRO 14 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 'common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus 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 '0.2 mM cyc-MC12, 10 % D2O, 90 % H2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 10 % . H2O 90 % . $entity_1 0.2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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_3 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _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 'ionic strength' 1 . mM 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 C 13 'methyl protons' ppm 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 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 COSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '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 GLY H H 8.341 0.005 1 2 1 1 GLY HA2 H 4.485 0.000 2 3 1 1 GLY HA3 H 3.751 0.007 2 4 1 1 GLY CA C 45.300 0.027 1 5 1 1 GLY N N 108.517 0.000 1 6 2 2 ARG H H 7.874 0.002 1 7 2 2 ARG HA H 4.434 0.000 1 8 2 2 ARG HB2 H 1.900 0.000 2 9 2 2 ARG HB3 H 2.033 0.000 2 10 2 2 ARG HG2 H 1.512 0.002 2 11 2 2 ARG HG3 H 1.512 0.002 2 12 2 2 ARG HD2 H 3.110 0.002 2 13 2 2 ARG HD3 H 3.110 0.002 2 14 2 2 ARG HE H 7.541 0.002 1 15 2 2 ARG CB C 31.231 0.010 1 16 2 2 ARG CG C 27.836 0.000 1 17 2 2 ARG CD C 43.524 0.000 1 18 2 2 ARG N N 121.112 0.000 1 19 2 2 ARG NE N 126.315 0.000 1 20 3 3 CYS H H 8.581 0.003 1 21 3 3 CYS HA H 5.798 0.002 1 22 3 3 CYS HB2 H 3.093 0.002 2 23 3 3 CYS HB3 H 2.908 0.000 2 24 3 3 CYS CA C 55.810 0.000 1 25 3 3 CYS CB C 48.848 0.019 1 26 3 3 CYS N N 119.359 0.000 1 27 4 4 THR H H 9.088 0.001 1 28 4 4 THR HA H 4.480 0.004 1 29 4 4 THR HB H 4.535 0.001 1 30 4 4 THR HG2 H 1.334 0.001 1 31 4 4 THR CA C 61.439 0.000 1 32 4 4 THR CB C 70.040 0.000 1 33 4 4 THR CG2 C 22.534 0.000 1 34 4 4 THR N N 114.209 0.000 1 35 5 5 GLN H H 8.300 0.003 1 36 5 5 GLN HA H 4.436 0.000 1 37 5 5 GLN HB2 H 2.218 0.003 2 38 5 5 GLN HB3 H 1.994 0.002 2 39 5 5 GLN HG2 H 2.266 0.002 2 40 5 5 GLN HG3 H 2.266 0.002 2 41 5 5 GLN HE21 H 7.593 0.003 2 42 5 5 GLN HE22 H 6.829 0.003 2 43 5 5 GLN CB C 29.349 0.009 1 44 5 5 GLN CG C 34.232 0.000 1 45 5 5 GLN N N 118.685 0.000 1 46 5 5 GLN NE2 N 112.997 0.012 1 47 6 6 ALA H H 7.509 0.001 1 48 6 6 ALA HA H 4.324 0.000 1 49 6 6 ALA HB H 1.263 0.001 1 50 6 6 ALA CA C 52.143 0.000 1 51 6 6 ALA CB C 20.589 0.000 1 52 6 6 ALA N N 124.158 0.000 1 53 7 7 TRP H H 8.204 0.003 1 54 7 7 TRP HA H 4.716 0.000 1 55 7 7 TRP HB2 H 3.079 0.000 2 56 7 7 TRP HB3 H 3.079 0.000 2 57 7 7 TRP HD1 H 7.222 0.003 1 58 7 7 TRP HE1 H 10.157 0.004 1 59 7 7 TRP HE3 H 7.728 0.003 1 60 7 7 TRP HZ2 H 7.529 0.006 1 61 7 7 TRP HZ3 H 7.211 0.000 1 62 7 7 TRP HH2 H 7.279 0.000 1 63 7 7 TRP CB C 31.163 0.000 1 64 7 7 TRP CD1 C 122.346 0.000 1 65 7 7 TRP CZ2 C 114.788 0.000 1 66 7 7 TRP N N 118.404 0.000 1 67 7 7 TRP NE1 N 129.274 0.000 1 68 8 8 PRO HA H 3.845 0.002 1 69 8 8 PRO HB2 H 1.554 0.003 2 70 8 8 PRO HB3 H 1.554 0.003 2 71 8 8 PRO HG2 H 1.366 0.004 2 72 8 8 PRO HG3 H 1.366 0.004 2 73 8 8 PRO HD2 H 3.413 0.003 2 74 8 8 PRO HD3 H 3.221 0.002 2 75 9 9 PRO HA H 4.158 0.002 1 76 9 9 PRO HB2 H 2.305 0.002 2 77 9 9 PRO HB3 H 1.772 0.004 2 78 9 9 PRO HG2 H 1.909 0.002 2 79 9 9 PRO HG3 H 1.909 0.002 2 80 9 9 PRO HD2 H 3.313 0.016 2 81 9 9 PRO HD3 H 3.267 0.002 2 82 9 9 PRO CA C 63.543 0.000 1 83 9 9 PRO CD C 50.048 0.000 1 84 10 10 ILE H H 7.761 0.001 1 85 10 10 ILE HA H 4.112 0.001 1 86 10 10 ILE HB H 1.736 0.000 1 87 10 10 ILE HG12 H 1.374 0.000 2 88 10 10 ILE HG13 H 0.996 0.001 2 89 10 10 ILE HG2 H 0.628 0.001 1 90 10 10 ILE HD1 H 0.468 0.000 1 91 10 10 ILE CA C 60.605 0.000 1 92 10 10 ILE CB C 38.690 0.000 1 93 10 10 ILE CG1 C 26.919 0.000 1 94 10 10 ILE CG2 C 12.372 0.000 1 95 10 10 ILE CD1 C 17.286 0.000 1 96 10 10 ILE N N 123.439 0.000 1 97 11 11 CYS H H 8.409 0.001 1 98 11 11 CYS HA H 5.386 0.002 1 99 11 11 CYS HB2 H 2.902 0.004 2 100 11 11 CYS HB3 H 2.845 0.005 2 101 11 11 CYS CA C 55.415 0.000 1 102 11 11 CYS CB C 47.671 0.007 1 103 11 11 CYS N N 123.337 0.000 1 104 12 12 PHE H H 8.902 0.008 1 105 12 12 PHE HA H 4.911 0.000 1 106 12 12 PHE HB2 H 3.414 0.001 2 107 12 12 PHE HB3 H 3.093 0.001 2 108 12 12 PHE HD1 H 7.193 0.002 1 109 12 12 PHE HD2 H 7.193 0.002 1 110 12 12 PHE CB C 39.388 0.016 1 111 12 12 PHE N N 122.174 0.000 1 112 13 13 PRO HA H 4.428 0.005 1 113 13 13 PRO HB2 H 2.482 0.000 2 114 13 13 PRO HB3 H 2.031 0.003 2 115 13 13 PRO HG2 H 2.221 0.000 2 116 13 13 PRO HG3 H 2.116 0.001 2 117 13 13 PRO HD2 H 3.978 0.005 2 118 13 13 PRO HD3 H 3.978 0.005 2 119 13 13 PRO CA C 65.348 0.000 1 120 13 13 PRO CD C 51.259 0.000 1 121 14 14 ASP H H 7.835 0.008 1 122 14 14 ASP HA H 4.537 0.000 1 123 14 14 ASP HB2 H 3.127 0.000 2 124 14 14 ASP HB3 H 2.737 0.000 2 125 14 14 ASP CA C 53.564 0.000 1 126 14 14 ASP N N 113.636 0.000 1 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 30274 >> _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 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 . >> _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 >> 314 8.807 4.811 1 T -2.015e+03 0.00e+00 a 0 178 180 0 >> 315 8.807 3.315 1 T 2.014e+03 0.00e+00 a 0 178 182 0 >> 316 8.804 2.994 1 T 1.157e+04 0.00e+00 a 0 178 183 0 >> 317 8.307 5.288 1 T 5.963e+03 0.00e+00 a 0 167 169 0 >> 318 8.310 2.742 1 T 5.433e+03 0.00e+00 a 0 167 172 0 >> 319 8.309 2.799 1 T 1.279e+04 0.00e+00 a 0 167 171 0 >> 320 3.308 3.746 1 T 6.889e+02 0.00e+00 a 0 125 116 0 >> 321 3.124 3.747 1 T 4.182e+03 0.00e+00 a 0 126 116 0 >> 322 3.216 4.059 1 T -1.504e+03 0.00e+00 a 0 141 132 0 >> 323 3.166 4.059 1 T 6.695e+02 0.00e+00 a 0 142 132 0 >> 324 7.661 4.011 1 T 4.681e+03 0.00e+00 a 0 146 148 0 >> 325 7.662 1.636 1 T 5.918e+03 0.00e+00 a 0 146 150 0 >> 326 7.662 1.274 1 T 4.014e+03 0.00e+00 a 0 146 157 0 >> 327 7.662 0.897 1 T 1.587e+03 0.00e+00 a 0 146 158 0 >> 328 7.660 0.628 1 T 3.115e+03 0.00e+00 a 0 146 151 0 >> 329 7.661 0.460 1 T 1.318e+03 0.00e+00 a 0 146 0 0 >> 330 7.734 4.437 1 T -5.139e+03 0.00e+00 a 0 217 219 0 >> 331 7.732 3.027 1 T 2.797e+02 0.00e+00 a 0 217 221 0 >> 332 7.731 2.637 1 T -7.688e+02 0.00e+00 a 0 217 222 0 >> 333 8.988 4.383 1 T -4.572e+03 0.00e+00 a 0 47 49 0 >> 334 8.988 1.335 1 T 1.026e+04 0.00e+00 a 0 47 52 0 >> 335 8.480 5.696 1 T 4.619e+03 0.00e+00 a 0 36 38 0 >> 336 8.479 2.995 1 T 1.347e+04 0.00e+00 a 0 36 40 0 >> 337 8.479 2.808 1 T 4.355e+03 0.00e+00 a 0 36 41 0 >> 338 7.540 3.109 1 T 3.102e+03 0.00e+00 a 0 25 23 0 >> 339 7.540 1.934 1 T 8.824e+02 0.00e+00 a 0 25 14 0 >> 340 7.540 1.800 1 T 9.028e+02 0.00e+00 a 0 25 13 0 >> 341 7.540 1.515 1 T 1.471e+03 0.00e+00 a 0 25 19 0 >> 342 10.059 7.124 1 T 2.368e+04 0.00e+00 a 0 107 103 0 >> 343 7.408 1.264 1 T 8.412e+03 0.00e+00 a 0 80 83 0 >> 344 7.411 4.224 1 T 2.373e+03 0.00e+00 a 0 80 82 0 >> 345 8.105 4.616 1 T -5.644e+02 0.00e+00 a 0 90 92 0 >> 346 7.773 1.510 1 T 3.993e+03 0.00e+00 a 0 9 19 0 >> 347 7.773 1.800 1 T 4.699e+03 0.00e+00 a 0 9 13 0 >> 348 7.773 1.933 1 T 5.298e+03 0.00e+00 a 0 9 14 0 >> 349 7.773 3.113 1 T 8.453e+02 0.00e+00 a 0 9 23 0 >> 350 8.340 3.646 1 T 3.697e+03 0.00e+00 a 0 2 5 0 >> 351 8.337 4.284 1 T -3.624e+03 0.00e+00 a 0 2 4 0 >> 352 8.989 4.434 1 T 1.109e+03 0.00e+00 a 0 47 51 0 >> 353 8.201 4.336 1 T -2.095e+02 0.00e+00 a 0 61 63 0 >> 354 8.200 2.268 1 T 9.422e+02 0.00e+00 a 0 61 71 0 >> 355 8.201 2.116 1 T 2.762e+03 0.00e+00 a 0 61 65 0 >> 356 8.203 1.895 1 T 4.206e+03 0.00e+00 a 0 61 66 0 >> 357 8.105 3.079 1 T 1.088e+04 0.00e+00 a 0 90 96 0 >> 358 2.382 3.977 1 T 2.817e+02 0.00e+00 a 0 205 214 0 >> 359 2.121 3.982 1 T 5.894e+03 0.00e+00 a 0 209 214 0 >> 360 2.015 3.982 1 T -3.058e+02 0.00e+00 a 0 210 214 0 >> 361 1.934 3.982 1 T 2.010e+03 0.00e+00 a 0 206 214 0 >> 362 2.382 4.325 1 T 8.515e+03 0.00e+00 a 0 205 203 0 >> 363 2.121 4.337 1 T 2.440e+02 0.00e+00 a 0 209 203 0 >> 364 2.017 4.331 1 T 1.483e+02 0.00e+00 a 0 210 203 0 >> 365 1.928 4.330 1 T -2.500e+03 0.00e+00 a 0 206 203 0 >> 366 3.970 4.322 1 T -1.075e+02 0.00e+00 a 0 214 203 0 >> 367 2.206 3.167 1 T 1.449e+03 0.00e+00 a 0 134 142 0 >> 368 2.203 3.220 1 T -1.623e+03 0.00e+00 a 0 134 141 0 >> 369 1.906 3.163 1 T 4.644e+02 0.00e+00 a 0 140 142 0 >> 370 1.911 3.220 1 T -6.133e+03 0.00e+00 a 0 140 141 0 >> 371 1.668 3.170 1 T 2.294e+03 0.00e+00 a 0 135 142 0 >> 372 1.670 3.217 1 T 1.776e+03 0.00e+00 a 0 135 141 0 >> 373 2.207 4.059 1 T 1.242e+04 0.00e+00 a 0 134 132 0 >> 374 1.912 4.060 1 T 1.999e+03 0.00e+00 a 0 140 132 0 >> 375 1.677 4.055 1 T 1.269e+04 0.00e+00 a 0 135 132 0 >> 376 1.549 3.745 1 T 2.367e+04 0.00e+00 a 0 120 116 0 >> 377 1.371 3.743 1 T 2.341e+03 0.00e+00 a 0 124 116 0 >> 378 1.364 3.314 1 T -1.631e+04 0.00e+00 a 0 124 125 0 >> 379 1.557 3.316 1 T 1.357e+04 0.00e+00 a 0 120 125 0 >> 380 1.555 3.120 1 T 1.790e+04 0.00e+00 a 0 120 126 0 >> 381 1.362 3.120 1 T 1.714e+04 0.00e+00 a 0 124 126 0 >> 382 7.195 3.312 1 T 4.964e+02 0.00e+00 a 0 185 182 0 >> 383 7.192 2.993 1 T 6.215e+03 0.00e+00 a 0 185 183 0 >> 384 7.591 6.831 1 T 3.757e+05 0.00e+00 a 0 75 76 0 >> 385 10.058 7.424 1 T 6.253e+03 0.00e+00 a 0 107 110 0 >> 386 7.629 7.429 1 T -5.620e+03 0.00e+00 a 0 104 110 0 >> 387 7.631 7.179 1 T 6.934e+03 0.00e+00 a 0 104 111 0 >> 388 7.624 7.111 1 T 4.320e+04 0.00e+00 a 0 104 108 0 >> 389 7.775 4.334 1 T -5.893e+02 0.00e+00 a 0 9 11 0 >> 390 8.988 5.695 1 T 2.752e+04 0.00e+00 a 0 0 0 0 >> 391 8.807 5.695 1 T 3.369e+03 0.00e+00 a 0 0 0 0 >> 393 4.013 8.309 1 T 2.174e+04 0.00e+00 a 0 0 0 0 >> 394 4.052 8.226 1 T 5.357e+03 0.00e+00 a 0 0 0 0 >> 396 4.226 8.104 1 T 1.293e+04 0.00e+00 a 0 0 0 0 >> 397 4.061 7.660 1 T 8.024e+03 0.00e+00 a 0 0 0 0 >> 398 4.338 8.478 1 T 9.966e+03 0.00e+00 a 0 0 0 0 >> 400 4.380 8.549 1 T 3.010e+03 0.00e+00 a 0 0 0 0 >> 401 4.440 7.732 1 T 2.642e+03 0.00e+00 a 0 0 0 0 >> 402 4.440 8.341 1 T 6.455e+03 0.00e+00 a 0 0 0 0 >> 403 4.329 7.732 1 T 6.204e+03 0.00e+00 a 0 0 0 0 >> 404 4.624 8.104 1 T 1.046e+04 0.00e+00 a 0 0 0 0 >> 405 4.624 7.629 1 T -6.856e+02 0.00e+00 a 0 0 0 0 >> 406 2.640 7.731 1 T 8.493e+03 0.00e+00 a 0 0 0 0 >> 407 2.743 8.307 1 T 2.898e+03 0.00e+00 a 0 0 0 0 >> 408 5.293 8.307 1 T 9.090e+03 0.00e+00 a 0 0 0 0 >> 409 7.427 10.059 1 T 9.614e+03 0.00e+00 a 0 0 0 0 >> 411 7.123 10.072 1 T 5.265e+03 0.00e+00 a 0 0 0 0 >> 413 3.064 7.630 1 T 2.244e+03 0.00e+00 a 0 0 0 0 >> 414 1.516 7.770 1 T 7.146e+03 0.00e+00 a 0 0 0 0 >> 415 1.935 7.770 1 T 1.152e+04 0.00e+00 a 0 0 0 0 >> 416 4.156 7.770 1 T 1.338e+03 0.00e+00 a 0 0 0 0 >> 417 3.644 8.342 1 T 2.096e+04 0.00e+00 a 0 0 0 0 >> 418 4.994 8.486 1 T 3.956e+03 0.00e+00 a 0 0 0 0 >> 419 2.994 8.478 1 T 1.387e+03 0.00e+00 a 0 0 0 0 >> 420 2.808 8.808 1 T 8.015e+03 0.00e+00 a 0 0 0 0 >> 421 2.994 8.807 1 T 1.266e+04 0.00e+00 a 0 0 0 0 >> 422 3.080 8.104 1 T 5.872e+03 0.00e+00 a 0 0 0 0 >> 423 1.260 8.105 1 T 5.500e+03 0.00e+00 a 0 0 0 0 >> 424 5.694 8.990 1 T 3.155e+04 0.00e+00 a 0 0 0 0 >> 425 5.694 8.807 1 T 2.457e+03 0.00e+00 a 0 0 0 0 >> 426 5.694 8.470 1 T 2.872e+04 0.00e+00 a 0 0 0 0 >> 427 5.293 8.809 1 T 3.050e+04 0.00e+00 a 0 0 0 0 >> 428 5.316 8.675 1 T 4.970e+03 0.00e+00 a 0 0 0 0 >> 429 4.379 8.995 1 T 1.437e+04 0.00e+00 a 0 0 0 0 >> 430 7.661 8.987 1 T 6.226e+03 0.00e+00 a 0 0 0 0 >> 431 8.204 8.988 1 T 5.209e+03 0.00e+00 a 0 0 0 0 >> 433 7.753 8.343 1 T 1.683e+04 0.00e+00 a 0 0 0 0 >> 434 4.284 8.340 1 T 1.936e+04 0.00e+00 a 0 0 0 0 >> 435 4.327 8.291 1 T 8.185e+03 0.00e+00 a 0 0 0 0 >> 436 4.327 7.774 1 T 5.788e+03 0.00e+00 a 0 0 0 0 >> 437 2.993 7.729 1 T 6.930e+03 0.00e+00 a 0 0 0 0 >> 438 2.994 7.198 1 T 2.131e+04 0.00e+00 a 0 0 0 0 >> 439 3.308 7.198 1 T 1.443e+04 0.00e+00 a 0 0 0 0 >> 440 3.310 7.730 1 T 2.777e+03 0.00e+00 a 0 0 0 0 >> 441 1.337 7.197 1 T 1.196e+04 0.00e+00 a 0 0 0 0 >> 442 0.467 7.197 1 T 7.062e+03 0.00e+00 a 0 0 0 0 >> 443 0.457 8.307 1 T 2.145e+03 0.00e+00 a 0 0 0 0 >> 444 1.642 7.661 1 T 1.542e+03 0.00e+00 a 0 0 0 0 >> 445 1.266 7.663 1 T 1.188e+03 0.00e+00 a 0 0 0 0 >> 446 3.971 7.732 1 T 4.230e+03 0.00e+00 a 0 0 0 0 >> 447 2.806 8.989 1 T 4.017e+03 0.00e+00 a 0 0 0 0 >> 448 1.337 8.990 1 T 8.431e+03 0.00e+00 a 0 0 0 0 >> 449 4.226 8.019 1 T 7.783e+03 0.00e+00 a 0 0 0 0 >> 450 4.380 8.199 1 T 1.894e+04 0.00e+00 a 0 0 0 0 >> 451 5.288 5.699 1 T 3.358e+04 0.00e+00 a 0 0 0 0 >> 452 4.338 7.412 1 T 5.221e+03 0.00e+00 a 0 0 0 0 >> 453 4.435 8.201 1 T 1.212e+04 0.00e+00 a 0 0 0 0 >> 454 3.211 7.626 1 T 1.892e+02 0.00e+00 a 0 0 0 0 >> 455 1.800 8.479 1 T 1.786e+03 0.00e+00 a 0 0 0 0 >> 456 5.301 8.997 1 T 4.932e+03 0.00e+00 a 0 0 0 0 >> 457 7.196 8.805 1 T 2.449e+03 0.00e+00 a 0 0 0 0 >> 458 8.338 7.775 1 T 1.578e+04 0.00e+00 a 0 0 0 0 >> 459 8.341 7.728 1 T 1.035e+04 0.00e+00 a 0 0 0 0 >> 460 8.992 8.203 1 T 5.912e+03 0.00e+00 a 0 0 0 0 >> 461 8.990 7.661 1 T 1.615e+03 0.00e+00 a 0 0 0 0 >> 462 5.699 5.297 1 T 1.875e+04 0.00e+00 a 0 0 0 0 >> 463 4.800 3.977 1 T 2.811e+04 0.00e+00 a 0 0 0 0 >> 464 4.627 3.744 1 T 4.368e+04 0.00e+00 a 0 0 0 0 >> 465 4.806 3.315 1 T -2.118e+03 0.00e+00 a 0 0 0 0 >> 466 4.811 2.987 1 T 1.087e+04 0.00e+00 a 0 0 0 0 >> 467 4.619 3.069 1 T 1.509e+04 0.00e+00 a 0 0 0 0 >> 468 4.434 3.023 1 T -3.595e+03 0.00e+00 a 0 0 0 0 >> 469 4.336 3.102 1 T 1.985e+03 0.00e+00 a 0 0 0 0 >> 470 4.287 3.643 1 T 6.897e+03 0.00e+00 a 0 0 0 0 >> 471 4.327 3.970 1 T 2.035e+03 0.00e+00 a 0 0 0 0 >> 472 4.554 3.638 1 T 7.984e+03 0.00e+00 a 0 0 0 0 >> 473 4.628 3.215 1 T 8.544e+03 0.00e+00 a 0 0 0 0 >> 474 4.548 3.067 1 T 6.221e+03 0.00e+00 a 0 0 0 0 >> 475 4.062 3.216 1 T 1.383e+03 0.00e+00 a 0 0 0 0 >> 476 4.064 3.163 1 T 1.375e+03 0.00e+00 a 0 0 0 0 >> 477 3.964 3.310 1 T -2.398e+03 0.00e+00 a 0 0 0 0 >> 478 4.064 3.756 1 T 1.303e+04 0.00e+00 a 0 0 0 0 >> 479 3.746 3.308 1 T 3.886e+03 0.00e+00 a 0 0 0 0 >> 480 3.746 3.211 1 T 3.657e+04 0.00e+00 a 0 0 0 0 >> 481 3.743 3.180 1 T 1.103e+04 0.00e+00 a 0 0 0 0 >> 482 3.749 3.116 1 T 3.807e+03 0.00e+00 a 0 0 0 0 >> 483 3.955 3.002 1 T -1.929e+02 0.00e+00 a 0 0 0 0 >> 484 3.313 3.109 1 T 2.107e+05 0.00e+00 a 0 0 0 0 >> 485 3.313 2.994 1 T 1.228e+05 0.00e+00 a 0 0 0 0 >> 486 3.226 3.151 1 T 4.001e+04 0.00e+00 a 0 0 0 0 >> 487 2.991 2.805 1 T 1.338e+05 0.00e+00 a 0 0 0 0 >> 488 3.020 2.640 1 T -8.539e+04 0.00e+00 a 0 0 0 0 >> 489 3.208 2.204 1 T 4.115e+03 0.00e+00 a 0 0 0 0 >> 490 3.160 2.202 1 T 3.178e+03 0.00e+00 a 0 0 0 0 >> 491 3.124 1.911 1 T 8.693e+03 0.00e+00 a 0 0 0 0 >> 492 3.214 1.895 1 T 7.873e+03 0.00e+00 a 0 0 0 0 >> 493 3.100 1.789 1 T 5.560e+03 0.00e+00 a 0 0 0 0 >> 494 3.745 1.552 1 T 1.769e+04 0.00e+00 a 0 0 0 0 >> 495 3.743 1.362 1 T 1.526e+03 0.00e+00 a 0 0 0 0 >> 496 3.640 1.563 1 T 5.944e+03 0.00e+00 a 0 0 0 0 >> 497 3.325 1.566 1 T 1.172e+04 0.00e+00 a 0 0 0 0 >> 498 3.145 1.549 1 T 8.098e+03 0.00e+00 a 0 0 0 0 >> 499 3.101 1.523 1 T 2.751e+04 0.00e+00 a 0 0 0 0 >> 500 3.209 1.669 1 T 1.563e+02 0.00e+00 a 0 0 0 0 >> 501 3.121 1.362 1 T 6.655e+03 0.00e+00 a 0 0 0 0 >> 502 3.314 1.357 1 T -8.336e+03 0.00e+00 a 0 0 0 0 >> 503 2.808 1.662 1 T 4.894e+03 0.00e+00 a 0 0 0 0 >> 504 2.381 1.915 1 T 2.590e+04 0.00e+00 a 0 0 0 0 >> 507 2.208 1.653 1 T 6.619e+04 0.00e+00 a 0 0 0 0 >> 508 1.930 1.519 1 T 9.434e+03 0.00e+00 a 0 0 0 0 >> 509 1.904 1.662 1 T 3.346e+04 0.00e+00 a 0 0 0 0 >> 510 1.782 1.528 1 T 6.555e+04 0.00e+00 a 0 0 0 0 >> 511 1.648 1.277 1 T 1.006e+04 0.00e+00 a 0 0 0 0 >> 512 1.564 1.372 1 T 1.574e+05 0.00e+00 a 0 0 0 0 >> 516 0.899 1.274 1 T 2.995e+04 0.00e+00 a 0 0 0 0 >> 517 0.636 1.275 1 T 2.518e+04 0.00e+00 a 0 0 0 0 >> 518 1.276 1.646 1 T 5.001e+03 0.00e+00 a 0 0 0 0 >> 519 1.365 1.552 1 T 1.016e+05 0.00e+00 a 0 0 0 0 >> 520 1.527 1.763 1 T 3.628e+04 0.00e+00 a 0 0 0 0 >> 521 1.686 1.875 1 T 3.410e+04 0.00e+00 a 0 0 0 0 >> 522 1.676 2.217 1 T 3.257e+04 0.00e+00 a 0 0 0 0 >> 523 1.519 1.931 1 T 6.376e+03 0.00e+00 a 0 0 0 0 >> 524 0.463 1.268 1 T 2.928e+03 0.00e+00 a 0 0 0 0 >> 525 0.633 1.285 1 T 3.573e+04 0.00e+00 a 0 0 0 0 >> 526 0.631 0.880 1 T 7.599e+04 0.00e+00 a 0 0 0 0 >> 527 0.455 0.899 1 T 3.118e+03 0.00e+00 a 0 0 0 0 >> 528 0.474 4.007 1 T 4.733e+03 0.00e+00 a 0 0 0 0 >> 529 0.905 4.004 1 T -2.886e+02 0.00e+00 a 0 0 0 0 >> 530 1.271 4.013 1 T 2.879e+03 0.00e+00 a 0 0 0 0 >> 531 1.262 4.223 1 T 1.815e+04 0.00e+00 a 0 0 0 0 >> 532 1.329 4.431 1 T 6.325e+03 0.00e+00 a 0 0 0 0 >> 533 2.639 3.029 1 T -5.888e+04 0.00e+00 a 0 0 0 0 >> 534 3.000 3.301 1 T 6.743e+04 0.00e+00 a 0 0 0 0 >> 535 3.110 3.298 1 T 1.820e+05 0.00e+00 a 0 0 0 0 >> 536 3.192 3.738 1 T 2.186e+04 0.00e+00 a 0 0 0 0 >> 537 3.311 3.952 1 T 9.199e+03 0.00e+00 a 0 0 0 0 >> 538 3.308 3.979 1 T 1.348e+04 0.00e+00 a 0 0 0 0 >> 539 3.656 4.306 1 T 7.152e+04 0.00e+00 a 0 0 0 0 >> 540 3.757 4.059 1 T 1.211e+04 0.00e+00 a 0 0 0 0 >> 541 3.620 3.781 1 T 1.248e+04 0.00e+00 a 0 0 0 0 >> 544 2.731 5.286 1 T 6.379e+03 0.00e+00 a 0 0 0 0 >> 545 2.816 5.298 1 T 5.496e+03 0.00e+00 a 0 0 0 0 >> 546 5.695 3.004 1 T 3.892e+03 0.00e+00 a 0 0 0 0 >> 547 5.312 2.908 1 T 4.699e+03 0.00e+00 a 0 0 0 0 >> 548 5.296 2.735 1 T 1.776e+03 0.00e+00 a 0 0 0 0 >> 549 4.992 2.820 1 T 6.565e+03 0.00e+00 a 0 0 0 0 >> 550 4.809 2.996 1 T -1.512e+03 0.00e+00 a 0 0 0 0 >> 551 4.809 3.316 1 T 3.181e+03 0.00e+00 a 0 0 0 0 >> 553 4.435 2.640 1 T -2.870e+03 0.00e+00 a 0 0 0 0 >> 554 4.327 2.379 1 T 1.269e+04 0.00e+00 a 0 0 0 0 >> 555 4.068 2.207 1 T 7.138e+03 0.00e+00 a 0 0 0 0 >> 556 3.980 2.108 1 T 1.321e+04 0.00e+00 a 0 0 0 0 >> 557 3.975 2.013 1 T 7.802e+03 0.00e+00 a 0 0 0 0 >> 558 4.338 2.266 1 T -2.910e+02 0.00e+00 a 0 0 0 0 >> 559 4.338 2.122 1 T 9.284e+03 0.00e+00 a 0 0 0 0 >> 560 4.329 1.908 1 T 9.995e+03 0.00e+00 a 0 0 0 0 >> 561 2.119 3.956 1 T 9.575e+03 0.00e+00 a 0 0 0 0 >> 562 3.059 8.016 1 T 4.155e+03 0.00e+00 a 0 0 0 0 >> 563 3.108 7.543 1 T 1.067e+04 0.00e+00 a 0 0 0 0 >> 564 2.997 7.772 1 T 4.686e+03 0.00e+00 a 0 0 0 0 >> 565 2.790 8.311 1 T 2.152e+03 0.00e+00 a 0 0 0 0 >> 566 1.895 8.201 1 T 9.173e+03 0.00e+00 a 0 0 0 0 >> 567 1.791 7.775 1 T 7.960e+03 0.00e+00 a 0 0 0 0 >> 568 1.932 7.729 1 T 3.305e+03 0.00e+00 a 0 0 0 0 >> 569 1.260 7.405 1 T 5.239e+03 0.00e+00 a 0 0 0 0 >> 570 4.224 7.413 1 T 5.511e+03 0.00e+00 a 0 0 0 0 >> 571 4.329 8.339 1 T 5.000e+03 0.00e+00 a 0 0 0 0 >> 572 4.319 8.202 1 T 1.011e+04 0.00e+00 a 0 0 0 0 >> 573 4.803 8.807 1 T 1.771e+03 0.00e+00 a 0 0 0 0 >> 574 4.791 8.484 1 T 5.052e+03 0.00e+00 a 0 0 0 0 >> 575 3.311 8.801 1 T 5.696e+03 0.00e+00 a 0 0 0 0 >> 576 2.912 8.552 1 T 7.805e+02 0.00e+00 a 0 0 0 0 >> 577 2.801 8.485 1 T 6.368e+03 0.00e+00 a 0 0 0 0 >> 578 1.739 8.038 1 T 4.633e+03 0.00e+00 a 0 0 0 0 >> 579 1.928 7.196 1 T 5.369e+03 0.00e+00 a 0 0 0 0 >> 580 1.359 7.126 1 T 5.548e+03 0.00e+00 a 0 0 0 0 >> 581 3.076 7.124 1 T 2.182e+04 0.00e+00 a 0 0 0 0 >> 582 4.336 1.518 1 T 7.133e+03 0.00e+00 a 0 0 0 0 >> 583 4.056 1.664 1 T 7.102e+03 0.00e+00 a 0 0 0 0 >> 584 3.979 1.930 1 T 6.036e+03 0.00e+00 a 0 0 0 0 >> 585 4.011 0.458 1 T 6.701e+03 0.00e+00 a 0 0 0 0 >> 587 1.673 2.804 1 T -3.978e+02 0.00e+00 a 0 0 0 0 >> 588 5.695 2.807 1 T -4.847e+03 0.00e+00 a 0 0 0 0 >> 589 5.287 2.807 1 T 7.079e+03 0.00e+00 a 0 0 0 0 >> 590 0.464 1.623 1 T 1.854e+04 0.00e+00 a 0 0 0 0 >> 591 0.899 1.622 1 T 3.160e+03 0.00e+00 a 0 0 0 0 >> 592 0.896 1.246 1 T 1.371e+04 0.00e+00 a 0 0 0 0 >> 593 1.932 2.391 1 T 4.150e+04 0.00e+00 a 0 0 0 0 >> 594 2.127 2.264 1 T 2.159e+05 0.00e+00 a 0 0 0 0 >> 595 2.068 2.229 1 T 3.074e+04 0.00e+00 a 0 0 0 0 >> 596 4.335 1.798 1 T 4.194e+03 0.00e+00 a 0 0 0 0 >> 597 4.386 1.336 1 T 8.249e+03 0.00e+00 a 0 0 0 0 >> 598 4.438 1.336 1 T 4.000e+04 0.00e+00 a 0 0 0 0 >> 599 4.226 1.265 1 T 5.611e+04 0.00e+00 a 0 0 0 0 >> 600 4.317 1.237 1 T 7.358e+03 0.00e+00 a 0 0 0 0 >> 601 4.010 0.636 1 T 1.181e+03 0.00e+00 a 0 0 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 2 aliased 11.98 ppm . . . 4.79 . . 30274 1 >> >> stop_ >> >>save_ >> ; save_