data_30535 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of gomesin at 298 K ; _BMRB_accession_number 30535 _BMRB_flat_file_name bmr30535.str _Entry_type original _Submission_date 2018-10-31 _Accession_date 2018-10-31 _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 Chin Y. K.-Y. . 2 Deplazes E. . . 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" 121 "13C chemical shifts" 58 "15N chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 original BMRB . stop_ _Original_release_date 2018-11-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Revisiting the solution structure of the spider peptide Gomesin ; _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 Deplazes E. . . 2 Chin Y. K.-Y. . 3 Mancera R. L. . 4 King G. F. . stop_ _Journal_abbreviation . _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 PCA-CYS-ARG-ARG-LEU-CYS-TYR-LYS-GLN-ARG-CYS-VAL-THR-TYR-CYS-ARG-GLY-ARG-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 2279.762 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; XCRRLCYKQRCVTYCRGRX ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 CYS 3 ARG 4 ARG 5 LEU 6 CYS 7 TYR 8 LYS 9 GLN 10 ARG 11 CYS 12 VAL 13 THR 14 TYR 15 CYS 16 ARG 17 GLY 18 ARG 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code PCA _PDB_code PCA _Standard_residue_derivative . _Molecular_mass 129.114 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE OE O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT 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 CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? 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 'Acanthoscurria gomesiana' 115339 Eukaryota Metazoa Acanthoscurria gomesiana stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.4 mM Gomesin, 5 % D2O, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM 'natural abundance' D2O 5 % '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 'chemical shift assignment' refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax; TALOSn version' . . stop_ loop_ _Task 'geometry optimization' stop_ _Details ; Cornilescu, Delaglio and Bax TALOSn version ; save_ save_software_4 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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 3.5 . 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 water C 13 protons ppm 4.7 external indirect . . . 0.25144953 water H 1 protons ppm 4.7 external direct . . . 1 water N 15 protons ppm 4.7 external indirect . . . 0.101329118 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-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 PCA H H 7.952 0.030 1 2 1 1 PCA N N 125.228 0.400 1 3 1 1 PCA CA C 59.619 0.400 1 4 1 1 PCA CB C 28.372 0.400 1 5 1 1 PCA CG C 31.996 0.400 1 6 1 1 PCA HA H 4.373 0.030 1 7 1 1 PCA HB2 H 1.999 0.030 2 8 1 1 PCA HB3 H 2.519 0.030 2 9 1 1 PCA HG2 H 2.342 0.030 2 10 1 1 PCA HG3 H 2.342 0.030 2 11 2 2 CYS HA H 5.393 0.030 1 12 2 2 CYS HB2 H 2.584 0.030 2 13 2 2 CYS HB3 H 2.991 0.030 2 14 2 2 CYS CA C 56.220 0.400 1 15 2 2 CYS CB C 46.496 0.400 1 16 2 2 CYS N N 119.193 0.400 1 17 3 3 ARG H H 8.898 0.030 1 18 3 3 ARG HA H 4.563 0.030 1 19 3 3 ARG HB2 H 1.732 0.030 2 20 3 3 ARG HB3 H 1.732 0.030 2 21 3 3 ARG HG2 H 1.502 0.030 2 22 3 3 ARG HG3 H 1.617 0.030 2 23 3 3 ARG HD2 H 3.132 0.030 2 24 3 3 ARG HD3 H 3.132 0.030 2 25 3 3 ARG HE H 7.083 0.030 1 26 3 3 ARG CA C 54.797 0.400 1 27 3 3 ARG CB C 33.379 0.400 1 28 3 3 ARG CG C 26.885 0.400 1 29 3 3 ARG CD C 43.661 0.400 1 30 3 3 ARG N N 121.986 0.400 1 31 3 3 ARG NE N 84.679 0.400 1 32 4 4 ARG H H 8.610 0.030 1 33 4 4 ARG HA H 4.941 0.030 1 34 4 4 ARG HB2 H 1.669 0.030 2 35 4 4 ARG HB3 H 1.540 0.030 2 36 4 4 ARG HG2 H 1.372 0.030 2 37 4 4 ARG HG3 H 1.370 0.030 2 38 4 4 ARG HD2 H 2.994 0.030 2 39 4 4 ARG HD3 H 2.994 0.030 2 40 4 4 ARG HE H 7.047 0.030 1 41 4 4 ARG CA C 55.189 0.400 1 42 4 4 ARG CB C 31.585 0.400 1 43 4 4 ARG CG C 27.478 0.400 1 44 4 4 ARG CD C 43.644 0.400 1 45 4 4 ARG N N 123.935 0.400 1 46 4 4 ARG NE N 84.623 0.400 1 47 5 5 LEU H H 8.994 0.030 1 48 5 5 LEU HA H 4.641 0.030 1 49 5 5 LEU HB2 H 1.545 0.030 2 50 5 5 LEU HB3 H 1.545 0.030 2 51 5 5 LEU HG H 1.458 0.030 1 52 5 5 LEU HD1 H 0.756 0.030 2 53 5 5 LEU HD2 H 0.744 0.030 2 54 5 5 LEU CA C 54.176 0.400 1 55 5 5 LEU CB C 44.349 0.400 1 56 5 5 LEU CG C 27.276 0.400 1 57 5 5 LEU CD1 C 24.784 0.400 2 58 5 5 LEU CD2 C 24.256 0.400 2 59 5 5 LEU N N 129.253 0.400 1 60 6 6 CYS H H 8.793 0.030 1 61 6 6 CYS HA H 5.365 0.030 1 62 6 6 CYS HB2 H 2.924 0.030 2 63 6 6 CYS HB3 H 2.672 0.030 2 64 6 6 CYS CA C 55.551 0.400 1 65 6 6 CYS CB C 47.877 0.400 1 66 6 6 CYS N N 122.751 0.400 1 67 7 7 TYR H H 8.651 0.030 1 68 7 7 TYR HA H 4.544 0.030 1 69 7 7 TYR HB2 H 2.901 0.030 2 70 7 7 TYR HB3 H 2.901 0.030 2 71 7 7 TYR HD1 H 7.083 0.030 1 72 7 7 TYR HD2 H 7.083 0.030 1 73 7 7 TYR HE1 H 6.733 0.030 1 74 7 7 TYR HE2 H 6.733 0.030 1 75 7 7 TYR CA C 57.323 0.400 1 76 7 7 TYR CB C 39.647 0.400 1 77 7 7 TYR CD1 C 133.336 0.400 3 78 7 7 TYR CE1 C 118.134 0.400 3 79 7 7 TYR N N 124.049 0.400 1 80 8 8 LYS H H 8.953 0.030 1 81 8 8 LYS HA H 3.558 0.030 1 82 8 8 LYS HB2 H 1.664 0.030 2 83 8 8 LYS HB3 H 1.664 0.030 2 84 8 8 LYS HG2 H 0.816 0.030 2 85 8 8 LYS HG3 H 0.935 0.030 2 86 8 8 LYS HD2 H 1.479 0.030 2 87 8 8 LYS HD3 H 1.480 0.030 2 88 8 8 LYS HE2 H 2.838 0.030 2 89 8 8 LYS HE3 H 2.838 0.030 2 90 8 8 LYS HZ H 7.428 0.030 1 91 8 8 LYS CA C 58.250 0.400 1 92 8 8 LYS CB C 29.996 0.400 1 93 8 8 LYS CG C 25.031 0.400 1 94 8 8 LYS CD C 29.237 0.400 1 95 8 8 LYS CE C 42.150 0.400 1 96 8 8 LYS N N 125.370 0.400 1 97 8 8 LYS NZ N 32.740 0.400 1 98 9 9 GLN H H 8.359 0.030 1 99 9 9 GLN HA H 3.936 0.030 1 100 9 9 GLN HB2 H 2.220 0.030 2 101 9 9 GLN HB3 H 2.135 0.030 2 102 9 9 GLN HG2 H 2.220 0.030 2 103 9 9 GLN HG3 H 2.220 0.030 2 104 9 9 GLN HE21 H 7.443 0.030 2 105 9 9 GLN HE22 H 6.752 0.030 2 106 9 9 GLN CA C 57.187 0.400 1 107 9 9 GLN CB C 27.732 0.400 1 108 9 9 GLN CG C 34.626 0.400 1 109 9 9 GLN N N 113.078 0.400 1 110 9 9 GLN NE2 N 112.113 0.400 1 111 10 10 ARG H H 7.799 0.030 1 112 10 10 ARG HA H 4.552 0.030 1 113 10 10 ARG HB2 H 1.790 0.030 2 114 10 10 ARG HB3 H 1.911 0.030 2 115 10 10 ARG HG2 H 1.459 0.030 2 116 10 10 ARG HG3 H 1.557 0.030 2 117 10 10 ARG HD2 H 3.147 0.030 2 118 10 10 ARG HD3 H 3.147 0.030 2 119 10 10 ARG HE H 7.126 0.030 1 120 10 10 ARG CA C 55.478 0.400 1 121 10 10 ARG CB C 31.357 0.400 1 122 10 10 ARG CG C 27.183 0.400 1 123 10 10 ARG CD C 43.422 0.400 1 124 10 10 ARG N N 120.786 0.400 1 125 10 10 ARG NE N 84.692 0.400 1 126 11 11 CYS H H 8.747 0.030 1 127 11 11 CYS HA H 5.538 0.030 1 128 11 11 CYS HB2 H 2.950 0.030 2 129 11 11 CYS HB3 H 2.438 0.030 2 130 11 11 CYS CA C 55.741 0.400 1 131 11 11 CYS CB C 47.656 0.400 1 132 11 11 CYS N N 123.559 0.400 1 133 12 12 VAL H H 8.872 0.030 1 134 12 12 VAL HA H 4.328 0.030 1 135 12 12 VAL HB H 1.963 0.030 1 136 12 12 VAL HG1 H 0.692 0.030 2 137 12 12 VAL HG2 H 0.815 0.030 2 138 12 12 VAL CA C 60.397 0.400 1 139 12 12 VAL CB C 35.570 0.400 1 140 12 12 VAL CG1 C 20.995 0.400 2 141 12 12 VAL CG2 C 19.996 0.400 2 142 12 12 VAL N N 121.011 0.400 1 143 13 13 THR H H 8.435 0.030 1 144 13 13 THR HA H 4.778 0.030 1 145 13 13 THR HB H 3.857 0.030 1 146 13 13 THR HG2 H 1.021 0.030 1 147 13 13 THR CB C 69.464 0.400 1 148 13 13 THR CG2 C 22.625 0.400 1 149 13 13 THR N N 120.292 0.400 1 150 14 14 TYR H H 9.021 0.030 1 151 14 14 TYR HA H 4.747 0.030 1 152 14 14 TYR HB2 H 2.884 0.030 2 153 14 14 TYR HB3 H 2.790 0.030 2 154 14 14 TYR HD1 H 6.991 0.030 1 155 14 14 TYR HD2 H 6.991 0.030 1 156 14 14 TYR HE1 H 6.692 0.030 1 157 14 14 TYR HE2 H 6.692 0.030 1 158 14 14 TYR CB C 40.863 0.400 1 159 14 14 TYR CD2 C 133.110 0.400 3 160 14 14 TYR CE1 C 118.230 0.400 3 161 14 14 TYR N N 127.927 0.400 1 162 15 15 CYS H H 8.798 0.030 1 163 15 15 CYS HA H 5.106 0.030 1 164 15 15 CYS HB2 H 2.826 0.030 2 165 15 15 CYS HB3 H 2.826 0.030 2 166 15 15 CYS CA C 55.068 0.400 1 167 15 15 CYS CB C 46.083 0.400 1 168 15 15 CYS N N 124.546 0.400 1 169 16 16 ARG H H 7.976 0.030 1 170 16 16 ARG HA H 4.186 0.030 1 171 16 16 ARG HB2 H 1.702 0.030 2 172 16 16 ARG HB3 H 1.778 0.030 2 173 16 16 ARG HG2 H 1.594 0.030 2 174 16 16 ARG HG3 H 1.782 0.030 2 175 16 16 ARG HD2 H 3.131 0.030 2 176 16 16 ARG HD3 H 3.131 0.030 2 177 16 16 ARG CA C 56.299 0.400 1 178 16 16 ARG CB C 30.986 0.400 1 179 16 16 ARG CG C 26.980 0.400 1 180 16 16 ARG CD C 43.437 0.400 1 181 16 16 ARG N N 122.870 0.400 1 182 17 17 GLY H H 8.464 0.030 1 183 17 17 GLY HA2 H 3.889 0.030 2 184 17 17 GLY HA3 H 3.889 0.030 2 185 17 17 GLY CA C 45.070 0.400 1 186 17 17 GLY N N 111.472 0.400 1 187 18 18 ARG H H 8.215 0.030 1 188 18 18 ARG HA H 4.215 0.030 1 189 18 18 ARG HB2 H 1.779 0.030 2 190 18 18 ARG HB3 H 1.652 0.030 2 191 18 18 ARG HG2 H 1.545 0.030 2 192 18 18 ARG HG3 H 1.545 0.030 2 193 18 18 ARG HD2 H 3.103 0.030 2 194 18 18 ARG HD3 H 3.103 0.030 2 195 18 18 ARG HE H 7.095 0.030 1 196 18 18 ARG CA C 55.876 0.400 1 197 18 18 ARG CB C 30.939 0.400 1 198 18 18 ARG CG C 27.008 0.400 1 199 18 18 ARG CD C 43.316 0.400 1 200 18 18 ARG N N 121.161 0.400 1 201 18 18 ARG NE N 84.646 0.400 1 202 19 19 NH2 N N 108.178 0.400 1 203 19 19 NH2 HN1 H 7.043 0.030 1 204 19 19 NH2 HN2 H 7.605 0.030 1 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 30535 >> _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 3 >> _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 >>#INAME 1 H >>#INAME 2 h >>#CYANAFORMAT Hh >> 1 5.362 8.652 1 T 7.310e+05 0.00e+00 a 0 0 0 0 >> 2 5.399 8.660 1 T 4.163e+05 0.00e+00 a 0 0 0 0 >> 3 0.813 8.867 1 T 1.278e+05 0.00e+00 a 0 0 0 0 >> 4 0.689 8.869 1 T 5.175e+04 0.00e+00 a 0 0 0 0 >> 5 1.019 8.893 1 T 6.859e+04 0.00e+00 a 0 0 0 0 >> 6 0.935 8.952 1 T 7.244e+04 0.00e+00 a 0 0 0 0 >> 7 0.811 8.953 1 T 8.890e+04 0.00e+00 a 0 0 0 0 >> 8 1.019 9.017 1 T 1.671e+05 0.00e+00 a 0 0 0 0 >> 9 1.540 8.994 1 T 2.687e+05 0.00e+00 a 0 0 0 0 >> 10 1.373 8.996 1 T 1.000e+05 0.00e+00 a 0 0 0 0 >> 11 1.663 8.953 1 T 1.439e+05 0.00e+00 a 0 0 0 0 >> 12 1.725 8.894 1 T 1.422e+05 0.00e+00 a 0 0 0 0 >> 13 1.615 8.894 1 T 8.798e+04 0.00e+00 a 0 0 0 0 >> 14 1.962 8.868 1 T 9.944e+04 0.00e+00 a 0 0 0 0 >> 15 2.435 8.868 1 T 1.362e+05 0.00e+00 a 0 0 0 0 >> 16 2.582 8.894 1 T 1.868e+05 0.00e+00 a 0 0 0 0 >> 17 2.883 9.018 1 T 1.695e+05 0.00e+00 a 0 0 0 0 >> 18 2.789 9.018 1 T 1.835e+05 0.00e+00 a 0 0 0 0 >> 19 2.903 8.952 1 T 1.627e+05 0.00e+00 a 0 0 0 0 >> 20 2.986 8.895 1 T 8.712e+04 0.00e+00 a 0 0 0 0 >> 21 2.805 8.894 1 T 4.686e+04 0.00e+00 a 0 0 0 0 >> 22 2.944 8.869 1 T 7.294e+04 0.00e+00 a 0 0 0 0 >> 23 3.557 8.952 1 T 6.090e+05 0.00e+00 a 0 0 0 0 >> 24 4.933 8.995 1 T 7.951e+05 0.00e+00 a 0 0 0 0 >> 25 4.551 8.951 1 T 6.031e+05 0.00e+00 a 0 0 0 0 >> 26 4.571 8.892 1 T 1.125e+05 0.00e+00 a 0 0 0 0 >> 27 4.330 8.872 1 T 1.248e+05 0.00e+00 a 0 0 0 0 >> 28 5.533 8.867 1 T 7.948e+05 0.00e+00 a 0 0 0 0 >> 29 5.389 8.893 1 T 8.914e+05 0.00e+00 a 0 0 0 0 >> 30 5.102 8.895 1 T 1.211e+05 0.00e+00 a 0 0 0 0 >> 31 8.429 9.019 1 T 4.719e+04 0.00e+00 a 0 0 0 0 >> 32 8.361 8.951 1 T 9.977e+04 0.00e+00 a 0 0 0 0 >> 33 7.971 8.797 1 T 5.054e+04 0.00e+00 a 0 0 0 0 >> 34 7.952 8.660 1 T 5.382e+04 0.00e+00 a 0 0 0 0 >> 35 7.796 8.744 1 T 2.889e+04 0.00e+00 a 0 0 0 0 >> 36 7.796 8.646 1 T 1.336e+05 0.00e+00 a 0 0 0 0 >> 37 7.081 8.645 1 T 5.350e+04 0.00e+00 a 0 0 0 0 >> 38 6.998 8.796 1 T 4.976e+04 0.00e+00 a 0 0 0 0 >> 39 7.083 8.952 1 T 4.593e+04 0.00e+00 a 0 0 0 0 >> 40 6.995 9.015 1 T 7.964e+04 0.00e+00 a 0 0 0 0 >> 41 0.751 8.998 1 T 4.384e+04 0.00e+00 a 0 0 0 0 >> 42 0.798 8.996 1 T 4.223e+04 0.00e+00 a 0 0 0 0 >> 43 3.126 8.894 1 T 2.514e+04 0.00e+00 a 0 0 0 0 >> 44 0.749 8.788 1 T 5.013e+04 0.00e+00 a 0 0 0 0 >> 45 1.516 8.895 1 T 5.526e+04 0.00e+00 a 0 0 0 0 >> 46 1.544 8.868 1 T 5.191e+04 0.00e+00 a 0 0 0 0 >> 47 1.545 8.788 1 T 1.052e+05 0.00e+00 a 0 0 0 0 >> 48 1.548 8.747 1 T 4.283e+04 0.00e+00 a 0 0 0 0 >> 49 1.915 8.747 1 T 5.058e+04 0.00e+00 a 0 0 0 0 >> 50 1.787 8.745 1 T 5.293e+04 0.00e+00 a 0 0 0 0 >> 51 2.438 8.746 1 T 8.215e+04 0.00e+00 a 0 0 0 0 >> 52 2.917 8.788 1 T 2.880e+05 0.00e+00 a 0 0 0 0 >> 53 2.824 8.796 1 T 4.051e+05 0.00e+00 a 0 0 0 0 >> 54 2.671 8.792 1 T 7.964e+04 0.00e+00 a 0 0 0 0 >> 55 2.942 8.751 1 T 2.373e+05 0.00e+00 a 0 0 0 0 >> 56 4.653 8.789 1 T 5.078e+05 0.00e+00 a 0 0 0 0 >> 57 4.559 8.745 1 T 7.108e+05 0.00e+00 a 0 0 0 0 >> 58 5.537 8.751 1 T 1.352e+05 0.00e+00 a 0 0 0 0 >> 59 5.365 8.795 1 T 1.006e+05 0.00e+00 a 0 0 0 0 >> 60 5.102 8.800 1 T 1.058e+05 0.00e+00 a 0 0 0 0 >> 61 2.985 8.658 1 T 3.066e+05 0.00e+00 a 0 0 0 0 >> 62 2.904 8.647 1 T 3.118e+05 0.00e+00 a 0 0 0 0 >> 63 2.667 8.647 1 T 1.187e+05 0.00e+00 a 0 0 0 0 >> 64 2.580 8.660 1 T 1.037e+05 0.00e+00 a 0 0 0 0 >> 65 1.999 8.660 1 T 5.772e+04 0.00e+00 a 0 0 0 0 >> 66 1.679 8.607 1 T 3.172e+05 0.00e+00 a 0 0 0 0 >> 67 1.537 8.607 1 T 2.313e+05 0.00e+00 a 0 0 0 0 >> 68 1.373 8.608 1 T 6.587e+04 0.00e+00 a 0 0 0 0 >> 69 1.756 8.608 1 T 1.670e+05 0.00e+00 a 0 0 0 0 >> 70 4.372 8.659 1 T 4.599e+05 0.00e+00 a 0 0 0 0 >> 71 5.533 8.647 1 T 1.247e+05 0.00e+00 a 0 0 0 0 >> 72 4.549 8.650 1 T 1.460e+05 0.00e+00 a 0 0 0 0 >> 73 4.572 8.607 1 T 7.987e+05 0.00e+00 a 0 0 0 0 >> 74 4.937 8.608 1 T 1.227e+05 0.00e+00 a 0 0 0 0 >> 75 7.795 8.356 1 T 2.435e+05 0.00e+00 a 0 0 0 0 >> 76 8.949 8.357 1 T 7.424e+04 0.00e+00 a 0 0 0 0 >> 77 8.795 7.971 1 T 4.763e+04 0.00e+00 a 0 0 0 0 >> 78 8.746 7.796 1 T 3.161e+04 0.00e+00 a 0 0 0 0 >> 79 8.660 7.953 1 T 6.081e+04 0.00e+00 a 0 0 0 0 >> 80 8.649 7.796 1 T 1.387e+05 0.00e+00 a 0 0 0 0 >> 81 8.469 7.970 1 T 3.695e+04 0.00e+00 a 0 0 0 0 >> 82 8.358 7.795 1 T 2.948e+05 0.00e+00 a 0 0 0 0 >> 83 1.021 8.434 1 T 6.462e+04 0.00e+00 a 0 0 0 0 >> 84 0.814 8.434 1 T 6.702e+04 0.00e+00 a 0 0 0 0 >> 85 0.691 8.434 1 T 8.867e+04 0.00e+00 a 0 0 0 0 >> 86 1.772 8.459 1 T 5.099e+04 0.00e+00 a 0 0 0 0 >> 87 1.701 8.460 1 T 4.432e+04 0.00e+00 a 0 0 0 0 >> 88 1.586 8.459 1 T 4.294e+04 0.00e+00 a 0 0 0 0 >> 89 1.965 8.434 1 T 1.821e+05 0.00e+00 a 0 0 0 0 >> 90 2.881 8.465 1 T 2.721e+04 0.00e+00 a 0 0 0 0 >> 91 2.825 8.463 1 T 3.517e+04 0.00e+00 a 0 0 0 0 >> 92 3.894 8.465 1 T 3.950e+05 0.00e+00 a 0 0 0 0 >> 93 3.862 8.432 1 T 4.562e+05 0.00e+00 a 0 0 0 0 >> 94 4.330 8.434 1 T 8.945e+05 0.00e+00 a 0 0 0 0 >> 95 4.187 8.461 1 T 3.988e+05 0.00e+00 a 0 0 0 0 >> 96 4.551 8.354 1 T 4.293e+04 0.00e+00 a 0 0 0 0 >> 97 4.252 8.355 1 T 5.686e+04 0.00e+00 a 0 0 0 0 >> 98 3.937 8.357 1 T 3.666e+05 0.00e+00 a 0 0 0 0 >> 99 3.557 8.357 1 T 1.650e+05 0.00e+00 a 0 0 0 0 >> 100 2.908 8.359 1 T 4.990e+04 0.00e+00 a 0 0 0 0 >> 101 4.216 8.203 1 T 7.730e+04 0.00e+00 a 0 0 0 0 >> 102 3.888 8.212 1 T 1.624e+05 0.00e+00 a 0 0 0 0 >> 103 1.648 8.213 1 T 5.736e+04 0.00e+00 a 0 0 0 0 >> 104 1.774 7.970 1 T 1.469e+05 0.00e+00 a 0 0 0 0 >> 105 1.695 7.971 1 T 1.856e+05 0.00e+00 a 0 0 0 0 >> 106 1.596 7.971 1 T 7.088e+04 0.00e+00 a 0 0 0 0 >> 107 2.827 7.971 1 T 1.782e+05 0.00e+00 a 0 0 0 0 >> 108 4.373 7.951 1 T 2.125e+05 0.00e+00 a 0 0 0 0 >> 109 4.188 7.969 1 T 1.270e+05 0.00e+00 a 0 0 0 0 >> 110 5.390 7.971 1 T 9.858e+04 0.00e+00 a 0 0 0 0 >> 111 5.102 7.972 1 T 6.500e+05 0.00e+00 a 0 0 0 0 >> 112 4.558 7.795 1 T 1.347e+05 0.00e+00 a 0 0 0 0 >> 113 3.936 7.795 1 T 8.800e+04 0.00e+00 a 0 0 0 0 >> 114 2.905 7.796 1 T 4.989e+04 0.00e+00 a 0 0 0 0 >> 115 2.217 7.796 1 T 4.804e+04 0.00e+00 a 0 0 0 0 >> 116 2.141 7.797 1 T 3.681e+04 0.00e+00 a 0 0 0 0 >> 117 1.910 7.795 1 T 1.570e+05 0.00e+00 a 0 0 0 0 >> 118 1.788 7.796 1 T 1.729e+05 0.00e+00 a 0 0 0 0 >> 119 1.661 7.797 1 T 6.378e+04 0.00e+00 a 0 0 0 0 >> 120 1.554 7.799 1 T 3.913e+04 0.00e+00 a 0 0 0 0 >> 121 1.464 7.797 1 T 3.525e+04 0.00e+00 a 0 0 0 0 >> 122 6.751 7.439 1 T 2.538e+06 0.00e+00 a 0 0 0 0 >> 123 7.039 7.601 1 T 2.292e+06 0.00e+00 a 0 0 0 0 >> 124 0.752 6.988 1 T 7.215e+04 0.00e+00 a 0 0 0 0 >> 125 0.809 7.082 1 T 5.077e+04 0.00e+00 a 0 0 0 0 >> 126 0.811 6.729 1 T 4.936e+04 0.00e+00 a 0 0 0 0 >> 127 0.746 6.688 1 T 4.721e+04 0.00e+00 a 0 0 0 0 >> 128 1.547 6.688 1 T 9.318e+04 0.00e+00 a 0 0 0 0 >> 129 1.479 6.730 1 T 5.092e+04 0.00e+00 a 0 0 0 0 >> 130 1.963 6.687 1 T 5.943e+04 0.00e+00 a 0 0 0 0 >> 131 1.689 6.690 1 T 3.277e+04 0.00e+00 a 0 0 0 0 >> 132 2.897 6.732 1 T 7.394e+04 0.00e+00 a 0 0 0 0 >> 133 2.797 6.696 1 T 3.936e+04 0.00e+00 a 0 0 0 0 >> 134 2.883 6.988 1 T 3.465e+05 0.00e+00 a 0 0 0 0 >> 135 2.789 6.988 1 T 3.508e+05 0.00e+00 a 0 0 0 0 >> 136 1.543 6.988 1 T 7.565e+04 0.00e+00 a 0 0 0 0 >> 137 1.370 7.044 1 T 7.444e+04 0.00e+00 a 0 0 0 0 >> 138 1.668 7.077 1 T 5.032e+04 0.00e+00 a 0 0 0 0 >> 139 1.462 7.081 1 T 2.637e+04 0.00e+00 a 0 0 0 0 >> 140 2.991 7.043 1 T 2.259e+05 0.00e+00 a 0 0 0 0 >> 141 2.900 7.082 1 T 7.720e+05 0.00e+00 a 0 0 0 0 >> 142 3.134 7.084 1 T 8.024e+04 0.00e+00 a 0 0 0 0 >> 143 4.689 7.080 1 T 1.294e+05 0.00e+00 a 0 0 0 0 >> 144 4.550 7.081 1 T 1.945e+05 0.00e+00 a 0 0 0 0 >> 145 9.012 6.988 1 T 1.039e+05 0.00e+00 a 0 0 0 0 >> 146 8.956 7.082 1 T 6.110e+04 0.00e+00 a 0 0 0 0 >> 147 8.801 6.989 1 T 5.088e+04 0.00e+00 a 0 0 0 0 >> 148 8.655 7.082 1 T 6.885e+04 0.00e+00 a 0 0 0 0 >> 149 7.603 7.040 1 T 2.391e+06 0.00e+00 a 0 0 0 0 >> 150 7.442 6.749 1 T 2.509e+06 0.00e+00 a 0 0 0 0 >> 151 7.078 6.735 1 T 9.753e+05 0.00e+00 a 0 0 0 0 >> 152 6.985 6.695 1 T 1.090e+06 0.00e+00 a 0 0 0 0 >> 153 2.940 5.524 1 T 9.609e+04 0.00e+00 a 0 0 0 0 >> 154 2.930 5.371 1 T 6.791e+04 0.00e+00 a 0 0 0 0 >> 155 2.667 5.355 1 T 1.171e+05 0.00e+00 a 0 0 0 0 >> 156 2.582 5.388 1 T 1.336e+05 0.00e+00 a 0 0 0 0 >> 157 2.436 5.530 1 T 1.568e+05 0.00e+00 a 0 0 0 0 >> 158 2.218 3.932 1 T 4.302e+05 0.00e+00 a 0 0 0 0 >> 159 1.751 3.131 1 T 1.152e+05 0.00e+00 a 0 0 0 0 >> 160 1.663 3.555 1 T 2.850e+05 0.00e+00 a 0 0 0 0 >> 161 1.670 2.990 1 T 7.964e+04 0.00e+00 a 0 0 0 0 >> 162 1.594 3.129 1 T 2.126e+05 0.00e+00 a 0 0 0 0 >> 163 1.537 2.989 1 T 7.155e+04 0.00e+00 a 0 0 0 0 >> 164 1.486 3.132 1 T 1.472e+05 0.00e+00 a 0 0 0 0 >> 165 1.373 2.987 1 T 3.684e+05 0.00e+00 a 0 0 0 0 >> 166 1.019 3.854 1 T 4.620e+05 0.00e+00 a 0 0 0 0 >> 167 1.019 2.984 1 T 6.317e+04 0.00e+00 a 0 0 0 0 >> 168 0.934 3.553 1 T 1.267e+05 0.00e+00 a 0 0 0 0 >> 169 2.153 3.932 1 T 1.597e+05 0.00e+00 a 0 0 0 0 >> 170 8.869 5.532 1 T 5.210e+05 0.00e+00 a 0 0 0 0 >> 171 8.746 5.526 1 T 9.624e+04 0.00e+00 a 0 0 0 0 >> 172 8.650 5.536 1 T 6.692e+04 0.00e+00 a 0 0 0 0 >> 173 8.649 5.363 1 T 4.170e+05 0.00e+00 a 0 0 0 0 >> 174 8.890 5.385 1 T 4.332e+05 0.00e+00 a 0 0 0 0 >> 175 5.101 5.390 1 T 3.591e+05 0.00e+00 a 0 0 0 0 >> 176 8.360 3.930 1 T 3.016e+05 0.00e+00 a 0 0 0 0 >> 177 8.952 3.552 1 T 5.149e+05 0.00e+00 a 0 0 0 0 >> 178 8.359 3.551 1 T 1.522e+05 0.00e+00 a 0 0 0 0 >> 179 8.459 3.882 1 T 5.016e+05 0.00e+00 a 0 0 0 0 >> 180 8.213 3.886 1 T 1.677e+05 0.00e+00 a 0 0 0 0 >> 181 8.432 3.859 1 T 4.199e+05 0.00e+00 a 0 0 0 0 >> 182 7.098 3.136 1 T 1.176e+05 0.00e+00 a 0 0 0 0 >> 183 7.040 2.986 1 T 1.622e+05 0.00e+00 a 0 0 0 0 >> 184 7.085 2.897 1 T 6.011e+05 0.00e+00 a 0 0 0 0 >> 185 6.990 2.875 1 T 2.124e+05 0.00e+00 a 0 0 0 0 >> 186 6.727 2.895 1 T 6.387e+04 0.00e+00 a 0 0 0 0 >> 187 5.532 2.949 1 T 8.195e+04 0.00e+00 a 0 0 0 0 >> 188 5.358 2.901 1 T 1.410e+05 0.00e+00 a 0 0 0 0 >> 190 4.550 2.897 1 T 4.569e+05 0.00e+00 a 0 0 0 0 >> 192 5.102 2.822 1 T 4.275e+05 0.00e+00 a 0 0 0 0 >> 193 5.388 2.821 1 T 8.775e+04 0.00e+00 a 0 0 0 0 >> 194 4.934 2.987 1 T 5.652e+04 0.00e+00 a 0 0 0 0 >> 196 7.796 2.897 1 T 4.704e+04 0.00e+00 a 0 0 0 0 >> 197 7.972 2.821 1 T 1.677e+05 0.00e+00 a 0 0 0 0 >> 198 8.460 2.823 1 T 4.470e+04 0.00e+00 a 0 0 0 0 >> 199 8.357 2.901 1 T 5.183e+04 0.00e+00 a 0 0 0 0 >> 200 8.658 2.985 1 T 1.437e+05 0.00e+00 a 0 0 0 0 >> 201 8.883 2.984 1 T 5.665e+04 0.00e+00 a 0 0 0 0 >> 202 8.758 2.953 1 T 1.685e+05 0.00e+00 a 0 0 0 0 >> 203 8.873 2.952 1 T 5.900e+04 0.00e+00 a 0 0 0 0 >> 204 8.772 2.917 1 T 2.089e+05 0.00e+00 a 0 0 0 0 >> 205 8.650 2.898 1 T 3.027e+05 0.00e+00 a 0 0 0 0 >> 206 8.954 2.897 1 T 1.792e+05 0.00e+00 a 0 0 0 0 >> 207 9.015 2.876 1 T 1.397e+05 0.00e+00 a 0 0 0 0 >> 208 8.795 2.821 1 T 3.753e+05 0.00e+00 a 0 0 0 0 >> 209 9.017 2.787 1 T 1.481e+05 0.00e+00 a 0 0 0 0 >> 210 6.991 2.788 1 T 2.485e+05 0.00e+00 a 0 0 0 0 >> 211 2.005 2.524 1 T 4.779e+05 0.00e+00 a 0 0 0 0 >> 212 1.366 2.422 1 T 9.921e+04 0.00e+00 a 0 0 0 0 >> 213 1.018 2.572 1 T 1.690e+05 0.00e+00 a 0 0 0 0 >> 214 4.371 2.515 1 T 9.603e+04 0.00e+00 a 0 0 0 0 >> 215 4.372 2.348 1 T 4.929e+04 0.00e+00 a 0 0 0 0 >> 216 5.388 2.574 1 T 1.614e+05 0.00e+00 a 0 0 0 0 >> 217 5.533 2.421 1 T 1.533e+05 0.00e+00 a 0 0 0 0 >> 218 5.362 2.423 1 T 4.099e+04 0.00e+00 a 0 0 0 0 >> 219 5.533 2.677 1 T 3.527e+04 0.00e+00 a 0 0 0 0 >> 220 5.359 2.677 1 T 1.772e+05 0.00e+00 a 0 0 0 0 >> 221 8.894 2.575 1 T 9.635e+04 0.00e+00 a 0 0 0 0 >> 222 8.868 2.423 1 T 8.553e+04 0.00e+00 a 0 0 0 0 >> 223 8.790 2.678 1 T 1.216e+05 0.00e+00 a 0 0 0 0 >> 224 8.747 2.422 1 T 6.662e+04 0.00e+00 a 0 0 0 0 >> 225 8.649 2.678 1 T 8.032e+04 0.00e+00 a 0 0 0 0 >> 226 8.657 2.561 1 T 5.618e+04 0.00e+00 a 0 0 0 0 >> 227 8.869 1.958 1 T 7.017e+04 0.00e+00 a 0 0 0 0 >> 228 8.661 1.990 1 T 4.232e+04 0.00e+00 a 0 0 0 0 >> 229 8.434 1.958 1 T 1.213e+05 0.00e+00 a 0 0 0 0 >> 230 8.356 2.214 1 T 2.109e+05 0.00e+00 a 0 0 0 0 >> 231 8.355 2.132 1 T 7.353e+04 0.00e+00 a 0 0 0 0 >> 232 7.795 2.214 1 T 5.478e+04 0.00e+00 a 0 0 0 0 >> 233 7.971 1.769 1 T 9.162e+04 0.00e+00 a 0 0 0 0 >> 234 7.970 1.690 1 T 1.028e+05 0.00e+00 a 0 0 0 0 >> 235 7.969 1.591 1 T 8.893e+04 0.00e+00 a 0 0 0 0 >> 236 7.796 1.899 1 T 9.103e+04 0.00e+00 a 0 0 0 0 >> 237 7.796 1.784 1 T 1.012e+05 0.00e+00 a 0 0 0 0 >> 238 7.793 1.661 1 T 4.910e+04 0.00e+00 a 0 0 0 0 >> 239 8.356 1.658 1 T 3.301e+05 0.00e+00 a 0 0 0 0 >> 240 8.950 1.656 1 T 9.218e+04 0.00e+00 a 0 0 0 0 >> 241 8.894 1.708 1 T 7.136e+04 0.00e+00 a 0 0 0 0 >> 242 8.996 1.535 1 T 2.334e+05 0.00e+00 a 0 0 0 0 >> 243 8.992 1.452 1 T 5.582e+04 0.00e+00 a 0 0 0 0 >> 244 8.995 1.367 1 T 7.708e+04 0.00e+00 a 0 0 0 0 >> 245 8.873 1.535 1 T 5.865e+04 0.00e+00 a 0 0 0 0 >> 246 8.787 1.537 1 T 9.802e+04 0.00e+00 a 0 0 0 0 >> 247 8.606 1.372 1 T 9.041e+04 0.00e+00 a 0 0 0 0 >> 248 8.431 1.018 1 T 6.842e+04 0.00e+00 a 0 0 0 0 >> 249 8.434 0.810 1 T 5.585e+04 0.00e+00 a 0 0 0 0 >> 250 8.433 0.685 1 T 7.599e+04 0.00e+00 a 0 0 0 0 >> 251 9.021 1.016 1 T 1.378e+05 0.00e+00 a 0 0 0 0 >> 252 9.006 0.743 1 T 5.140e+04 0.00e+00 a 0 0 0 0 >> 253 8.962 0.812 1 T 5.921e+04 0.00e+00 a 0 0 0 0 >> 254 8.952 0.924 1 T 3.840e+04 0.00e+00 a 0 0 0 0 >> 255 8.894 1.015 1 T 5.703e+04 0.00e+00 a 0 0 0 0 >> 256 8.869 0.811 1 T 1.106e+05 0.00e+00 a 0 0 0 0 >> 257 8.872 0.686 1 T 4.560e+04 0.00e+00 a 0 0 0 0 >> 258 8.780 0.742 1 T 5.486e+04 0.00e+00 a 0 0 0 0 >> 259 8.635 0.823 1 T 3.594e+04 0.00e+00 a 0 0 0 0 >> 260 8.640 0.758 1 T 5.121e+04 0.00e+00 a 0 0 0 0 >> 261 7.084 0.810 1 T 4.587e+04 0.00e+00 a 0 0 0 0 >> 262 7.076 0.743 1 T 6.450e+04 0.00e+00 a 0 0 0 0 >> 263 7.080 0.681 1 T 3.430e+04 0.00e+00 a 0 0 0 0 >> 264 7.001 0.747 1 T 5.957e+04 0.00e+00 a 0 0 0 0 >> 265 6.999 0.682 1 T 3.057e+04 0.00e+00 a 0 0 0 0 >> 266 6.712 0.809 1 T 4.400e+04 0.00e+00 a 0 0 0 0 >> 267 6.701 0.747 1 T 5.320e+04 0.00e+00 a 0 0 0 0 >> 268 6.699 0.684 1 T 3.834e+04 0.00e+00 a 0 0 0 0 >> 269 7.069 1.668 1 T 4.814e+04 0.00e+00 a 0 0 0 0 >> 270 7.081 1.467 1 T 3.987e+04 0.00e+00 a 0 0 0 0 >> 271 7.048 1.366 1 T 6.389e+04 0.00e+00 a 0 0 0 0 >> 272 6.998 1.536 1 T 5.927e+04 0.00e+00 a 0 0 0 0 >> 273 6.722 1.462 1 T 4.004e+04 0.00e+00 a 0 0 0 0 >> 274 6.695 1.958 1 T 3.591e+04 0.00e+00 a 0 0 0 0 >> 275 6.694 1.536 1 T 6.652e+04 0.00e+00 a 0 0 0 0 >> 276 3.556 0.924 1 T 7.496e+04 0.00e+00 a 0 0 0 0 >> 277 3.557 0.807 1 T 5.518e+04 0.00e+00 a 0 0 0 0 >> 278 4.328 0.812 1 T 9.403e+04 0.00e+00 a 0 0 0 0 >> 279 4.327 0.685 1 T 1.183e+05 0.00e+00 a 0 0 0 0 >> 280 4.932 1.656 1 T 9.629e+04 0.00e+00 a 0 0 0 0 >> 281 4.934 1.534 1 T 1.508e+05 0.00e+00 a 0 0 0 0 >> 282 4.934 1.368 1 T 1.710e+05 0.00e+00 a 0 0 0 0 >> 283 5.387 1.013 1 T 4.101e+04 0.00e+00 a 0 0 0 0 >> 284 4.934 1.014 1 T 5.430e+04 0.00e+00 a 0 0 0 0 >> 285 4.742 1.015 1 T 2.706e+04 0.00e+00 a 0 0 0 0 >> 286 3.551 2.217 1 T 5.084e+04 0.00e+00 a 0 0 0 0 >> 287 4.332 1.957 1 T 1.513e+05 0.00e+00 a 0 0 0 0 >> 288 4.558 1.899 1 T 1.029e+05 0.00e+00 a 0 0 0 0 >> 289 4.191 1.766 1 T 9.984e+04 0.00e+00 a 0 0 0 0 >> 290 4.192 1.690 1 T 9.047e+04 0.00e+00 a 0 0 0 0 >> 291 4.186 1.593 1 T 9.124e+04 0.00e+00 a 0 0 0 0 >> 292 0.820 1.948 1 T 1.474e+05 0.00e+00 a 0 0 0 0 >> 293 0.686 1.942 1 T 1.608e+05 0.00e+00 a 0 0 0 0 >> 294 2.586 1.016 1 T 2.874e+05 0.00e+00 a 0 0 0 0 >> 295 1.493 2.797 1 T 7.601e+04 0.00e+00 a 0 0 0 0 >> 296 2.438 1.365 1 T 1.097e+05 0.00e+00 a 0 0 0 0 >> 297 0.939 1.674 1 T 4.877e+04 0.00e+00 a 0 0 0 0 >> 298 0.935 1.636 1 T 8.299e+04 0.00e+00 a 0 0 0 0 >> 299 0.934 1.484 1 T 1.368e+05 0.00e+00 a 0 0 0 0 >> 300 3.864 1.019 1 T 5.002e+05 0.00e+00 a 0 0 0 0 >> 301 3.554 1.656 1 T 2.174e+05 0.00e+00 a 0 0 0 0 >> 302 4.700 0.741 1 T 5.295e+04 0.00e+00 a 0 0 0 0 >> 303 1.664 8.357 1 T 4.999e+05 0.00e+00 a 0 0 0 0 >> 304 2.219 8.357 1 T 1.796e+05 0.00e+00 a 0 0 0 0 >> 305 2.140 8.358 1 T 1.123e+05 0.00e+00 a 0 0 0 0 >> 306 1.020 8.793 1 T 2.131e+04 0.00e+00 a 0 0 0 0 >> 307 1.962 8.998 1 T 1.865e+04 0.00e+00 a 0 0 0 0 >> 308 2.434 8.994 1 T 2.521e+04 0.00e+00 a 0 0 0 0 >> 309 2.580 9.019 1 T 2.891e+04 0.00e+00 a 0 0 0 0 >> 310 3.857 9.017 1 T 4.127e+04 0.00e+00 a 0 0 0 0 >> 311 4.938 8.874 1 T 2.130e+04 0.00e+00 a 0 0 0 0 >> 312 5.390 9.015 1 T 3.272e+04 0.00e+00 a 0 0 0 0 >> 314 5.532 8.994 1 T 2.778e+04 0.00e+00 a 0 0 0 0 >> 315 5.107 8.667 1 T 2.034e+04 0.00e+00 a 0 0 0 0 >> 316 2.518 7.952 1 T 2.217e+04 0.00e+00 a 0 0 0 0 >> 317 2.339 7.953 1 T 2.901e+04 0.00e+00 a 0 0 0 0 >> 318 2.003 7.953 1 T 2.165e+04 0.00e+00 a 0 0 0 0 >> 319 2.667 7.795 1 T 2.233e+04 0.00e+00 a 0 0 0 0 >> 320 3.555 7.796 1 T 1.567e+04 0.00e+00 a 0 0 0 0 >> 321 3.152 7.797 1 T 1.481e+04 0.00e+00 a 0 0 0 0 >> 322 5.358 7.796 1 T 2.816e+04 0.00e+00 a 0 0 0 0 >> 324 1.721 9.017 1 T 3.595e+04 0.00e+00 a 0 0 0 0 >> 325 0.711 8.997 1 T 3.100e+04 0.00e+00 a 0 0 0 0 >> 326 2.670 8.358 1 T 2.152e+04 0.00e+00 a 0 0 0 0 >> 327 0.812 8.651 1 T 1.761e+04 0.00e+00 a 0 0 0 0 >> 328 7.806 8.952 1 T 1.905e+04 0.00e+00 a 0 0 0 0 >> 329 7.980 8.896 1 T 2.225e+04 0.00e+00 a 0 0 0 0 >> 330 9.005 8.801 1 T 4.738e+04 0.00e+00 a 0 0 0 0 >> 331 9.017 8.434 1 T 2.628e+04 0.00e+00 a 0 0 0 0 >> 332 8.443 6.991 1 T 1.893e+04 0.00e+00 a 0 0 0 0 >> 333 8.200 6.994 1 T 1.786e+04 0.00e+00 a 0 0 0 0 >> 334 7.952 6.989 1 T 2.280e+04 0.00e+00 a 0 0 0 0 >> 335 9.010 6.690 1 T 2.678e+04 0.00e+00 a 0 0 0 0 >> 336 2.428 7.046 1 T 2.317e+04 0.00e+00 a 0 0 0 0 >> 337 2.669 5.530 1 T 3.091e+04 0.00e+00 a 0 0 0 0 >> 338 2.825 5.389 1 T 3.154e+04 0.00e+00 a 0 0 0 0 >> 339 2.433 5.357 1 T 2.172e+04 0.00e+00 a 0 0 0 0 >> 340 2.825 5.125 1 T 3.825e+04 0.00e+00 a 0 0 0 0 >> 341 1.017 5.387 1 T 1.640e+04 0.00e+00 a 0 0 0 0 >> 342 7.973 5.101 1 T 1.108e+05 0.00e+00 a 0 0 0 0 >> 343 7.970 5.386 1 T 5.448e+04 0.00e+00 a 0 0 0 0 >> 344 8.892 5.096 1 T 2.822e+04 0.00e+00 a 0 0 0 0 >> 345 8.792 5.075 1 T 3.153e+04 0.00e+00 a 0 0 0 0 >> 346 8.787 5.346 1 T 4.744e+04 0.00e+00 a 0 0 0 0 >> 347 8.865 4.314 1 T 4.332e+04 0.00e+00 a 0 0 0 0 >> 348 8.659 4.365 1 T 5.287e+04 0.00e+00 a 0 0 0 0 >> 349 8.434 4.323 1 T 1.405e+05 0.00e+00 a 0 0 0 0 >> 350 8.462 4.183 1 T 1.737e+05 0.00e+00 a 0 0 0 0 >> 351 8.217 4.226 1 T 5.608e+04 0.00e+00 a 0 0 0 0 >> 352 7.973 4.199 1 T 3.866e+04 0.00e+00 a 0 0 0 0 >> 353 7.953 4.367 1 T 2.421e+04 0.00e+00 a 0 0 0 0 >> 354 7.963 3.887 1 T 1.962e+04 0.00e+00 a 0 0 0 0 >> 355 7.796 3.932 1 T 5.885e+04 0.00e+00 a 0 0 0 0 >> 356 9.013 3.859 1 T 4.141e+04 0.00e+00 a 0 0 0 0 >> 357 7.961 3.129 1 T 2.274e+04 0.00e+00 a 0 0 0 0 >> 358 8.904 3.133 1 T 2.435e+04 0.00e+00 a 0 0 0 0 >> 359 8.593 3.130 1 T 2.108e+04 0.00e+00 a 0 0 0 0 >> 360 7.957 2.341 1 T 3.016e+04 0.00e+00 a 0 0 0 0 >> 361 7.956 2.519 1 T 1.735e+04 0.00e+00 a 0 0 0 0 >> 362 8.656 2.342 1 T 2.699e+04 0.00e+00 a 0 0 0 0 >> 363 7.801 1.552 1 T 3.289e+04 0.00e+00 a 0 0 0 0 >> 364 7.796 1.458 1 T 2.584e+04 0.00e+00 a 0 0 0 0 >> 365 8.786 1.011 1 T 2.671e+04 0.00e+00 a 0 0 0 0 >> 366 8.638 1.022 1 T 2.803e+04 0.00e+00 a 0 0 0 0 >> 367 5.531 0.813 1 T 3.479e+04 0.00e+00 a 0 0 0 0 >> 368 5.372 0.808 1 T 2.399e+04 0.00e+00 a 0 0 0 0 >> 369 5.537 1.540 1 T 2.488e+04 0.00e+00 a 0 0 0 0 >> 370 5.367 1.535 1 T 3.754e+04 0.00e+00 a 0 0 0 0 >> 371 5.106 1.770 1 T 1.804e+04 0.00e+00 a 0 0 0 0 >> 372 5.100 1.693 1 T 2.429e+04 0.00e+00 a 0 0 0 0 >> 373 5.110 1.597 1 T 1.797e+04 0.00e+00 a 0 0 0 0 >> 374 5.082 1.552 1 T 1.676e+04 0.00e+00 a 0 0 0 0 >> 375 3.935 2.215 1 T 5.408e+05 0.00e+00 a 0 0 0 0 >> 376 3.933 2.134 1 T 1.709e+05 0.00e+00 a 0 0 0 0 >> 377 2.517 1.987 1 T 4.969e+05 0.00e+00 a 0 0 0 0 >> 378 2.540 4.370 1 T 4.179e+04 0.00e+00 a 0 0 0 0 >> 379 1.963 4.328 1 T 3.909e+04 0.00e+00 a 0 0 0 0 >> 380 1.781 4.183 1 T 5.476e+04 0.00e+00 a 0 0 0 0 >> 381 1.696 4.171 1 T 3.541e+04 0.00e+00 a 0 0 0 0 >> 382 0.979 3.704 1 T 2.113e+04 0.00e+00 a 0 0 0 0 >> 383 1.056 4.015 1 T 1.861e+04 0.00e+00 a 0 0 0 0 >> 384 4.710 2.877 1 T 6.605e+04 0.00e+00 a 0 0 0 0 >> 385 4.711 2.790 1 T 8.151e+04 0.00e+00 a 0 0 0 0 >> 386 6.709 2.810 1 T 3.050e+04 0.00e+00 a 0 0 0 0 >> 387 1.293 2.260 1 T 2.435e+04 0.00e+00 a 0 0 0 0 >> 388 5.099 2.574 1 T 4.178e+04 0.00e+00 a 0 0 0 0 >> 389 6.689 9.000 1 T 2.075e+04 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 >> >> 1 . . H 1 H . aliased 16 ppm . . . 4.7 . . 30535 1 >> 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30535 1 >> >> stop_ >> >>save_ >> ; save_