data_30534 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of gomesin at 278 K ; _BMRB_accession_number 30534 _BMRB_flat_file_name bmr30534.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" 119 "13C chemical shifts" 58 "15N chemical shifts" 26 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 CcpNMR _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 TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_software_4 _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_ ######################### # 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 278 . 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 7.868 0.030 1 2 1 1 PCA N N 125.315 0.400 1 3 1 1 PCA CA C 59.399 0.400 1 4 1 1 PCA CB C 28.183 0.400 1 5 1 1 PCA CG C 31.808 0.400 1 6 1 1 PCA HA H 4.168 0.030 1 7 1 1 PCA HB2 H 1.789 0.030 2 8 1 1 PCA HB3 H 2.310 0.030 2 9 1 1 PCA HG2 H 2.134 0.030 2 10 1 1 PCA HG3 H 2.134 0.030 2 11 2 2 CYS H H 8.612 0.030 1 12 2 2 CYS HA H 5.215 0.030 1 13 2 2 CYS HB2 H 2.759 0.030 2 14 2 2 CYS HB3 H 2.361 0.030 2 15 2 2 CYS CA C 55.961 0.400 1 16 2 2 CYS CB C 46.246 0.400 1 17 2 2 CYS N N 119.312 0.400 1 18 3 3 ARG H H 8.765 0.030 1 19 3 3 ARG HA H 4.368 0.030 1 20 3 3 ARG HB2 H 1.528 0.030 2 21 3 3 ARG HB3 H 1.530 0.030 2 22 3 3 ARG HG2 H 1.423 0.030 2 23 3 3 ARG HG3 H 1.278 0.030 2 24 3 3 ARG HD2 H 2.920 0.030 2 25 3 3 ARG HD3 H 2.920 0.030 2 26 3 3 ARG HE H 6.950 0.030 1 27 3 3 ARG CA C 54.523 0.400 1 28 3 3 ARG CB C 33.167 0.400 1 29 3 3 ARG CG C 26.672 0.400 1 30 3 3 ARG CD C 43.405 0.400 1 31 3 3 ARG N N 121.826 0.400 1 32 3 3 ARG NE N 83.945 0.400 1 33 4 4 ARG H H 8.535 0.030 1 34 4 4 ARG HA H 4.722 0.030 1 35 4 4 ARG HB2 H 1.322 0.030 2 36 4 4 ARG HB3 H 1.461 0.030 2 37 4 4 ARG HG2 H 1.152 0.030 2 38 4 4 ARG HG3 H 1.152 0.030 2 39 4 4 ARG HD2 H 2.770 0.030 2 40 4 4 ARG HD3 H 2.770 0.030 2 41 4 4 ARG HE H 6.909 0.030 1 42 4 4 ARG CB C 31.250 0.400 1 43 4 4 ARG CG C 27.225 0.400 1 44 4 4 ARG CD C 43.351 0.400 1 45 4 4 ARG N N 123.871 0.400 1 46 4 4 ARG NE N 84.254 0.400 1 47 5 5 LEU H H 8.863 0.030 1 48 5 5 LEU HA H 4.468 0.030 1 49 5 5 LEU HB2 H 1.345 0.030 2 50 5 5 LEU HB3 H 1.345 0.030 2 51 5 5 LEU HG H 1.245 0.030 1 52 5 5 LEU HD1 H 0.547 0.030 2 53 5 5 LEU HD2 H 0.539 0.030 2 54 5 5 LEU CA C 53.917 0.400 1 55 5 5 LEU CB C 44.140 0.400 1 56 5 5 LEU CG C 27.081 0.400 1 57 5 5 LEU CD1 C 24.518 0.400 2 58 5 5 LEU CD2 C 24.002 0.400 2 59 5 5 LEU N N 129.373 0.400 1 60 6 6 CYS H H 8.759 0.030 1 61 6 6 CYS HA H 5.174 0.030 1 62 6 6 CYS HB2 H 2.436 0.030 2 63 6 6 CYS HB3 H 2.711 0.030 2 64 6 6 CYS CA C 55.263 0.400 1 65 6 6 CYS CB C 47.802 0.400 1 66 6 6 CYS N N 123.114 0.400 1 67 7 7 TYR H H 8.486 0.030 1 68 7 7 TYR HA H 4.327 0.030 1 69 7 7 TYR HB2 H 2.680 0.030 2 70 7 7 TYR HB3 H 2.680 0.030 2 71 7 7 TYR HD1 H 6.883 0.030 1 72 7 7 TYR HD2 H 6.883 0.030 1 73 7 7 TYR HE1 H 6.521 0.030 1 74 7 7 TYR HE2 H 6.521 0.030 1 75 7 7 TYR CA C 57.273 0.400 1 76 7 7 TYR CB C 39.539 0.400 1 77 7 7 TYR CD2 C 133.133 0.400 3 78 7 7 TYR CE1 C 117.875 0.400 3 79 7 7 TYR N N 123.857 0.400 1 80 8 8 LYS H H 8.898 0.030 1 81 8 8 LYS HA H 3.317 0.030 1 82 8 8 LYS HB2 H 1.423 0.030 2 83 8 8 LYS HG2 H 0.655 0.030 2 84 8 8 LYS HG3 H 0.500 0.030 2 85 8 8 LYS HD2 H 1.250 0.030 2 86 8 8 LYS HE2 H 2.606 0.030 2 87 8 8 LYS HE3 H 2.611 0.030 2 88 8 8 LYS HZ H 7.283 0.030 1 89 8 8 LYS CA C 57.928 0.400 1 90 8 8 LYS CB C 29.636 0.400 1 91 8 8 LYS CG C 24.780 0.400 1 92 8 8 LYS CD C 29.074 0.400 1 93 8 8 LYS CE C 41.854 0.400 1 94 8 8 LYS N N 125.912 0.400 1 95 8 8 LYS NZ N 32.417 0.400 1 96 9 9 GLN H H 8.258 0.030 1 97 9 9 GLN HA H 3.674 0.030 1 98 9 9 GLN HB2 H 1.997 0.030 2 99 9 9 GLN HB3 H 1.946 0.030 2 100 9 9 GLN HG2 H 1.991 0.030 2 101 9 9 GLN HG3 H 1.991 0.030 2 102 9 9 GLN HE21 H 6.632 0.030 2 103 9 9 GLN HE22 H 7.345 0.030 2 104 9 9 GLN CA C 56.977 0.400 1 105 9 9 GLN CB C 27.267 0.400 1 106 9 9 GLN CG C 34.393 0.400 1 107 9 9 GLN N N 112.280 0.400 1 108 9 9 GLN NE2 N 112.416 0.400 1 109 10 10 ARG H H 7.651 0.030 1 110 10 10 ARG HA H 4.357 0.030 1 111 10 10 ARG HB2 H 1.703 0.030 2 112 10 10 ARG HB3 H 1.587 0.030 2 113 10 10 ARG HG2 H 1.358 0.030 2 114 10 10 ARG HG3 H 1.238 0.030 2 115 10 10 ARG HD2 H 2.941 0.030 2 116 10 10 ARG HD3 H 2.941 0.030 2 117 10 10 ARG HE H 6.975 0.030 1 118 10 10 ARG CA C 55.221 0.400 1 119 10 10 ARG CB C 31.049 0.400 1 120 10 10 ARG CG C 27.026 0.400 1 121 10 10 ARG CD C 43.109 0.400 1 122 10 10 ARG N N 120.997 0.400 1 123 10 10 ARG NE N 84.219 0.400 1 124 11 11 CYS H H 8.707 0.030 1 125 11 11 CYS HA H 5.334 0.030 1 126 11 11 CYS HB2 H 2.726 0.030 2 127 11 11 CYS HB3 H 2.210 0.030 2 128 11 11 CYS CA C 55.434 0.400 1 129 11 11 CYS CB C 47.470 0.400 1 130 11 11 CYS N N 124.042 0.400 1 131 12 12 VAL H H 8.659 0.030 1 132 12 12 VAL HA H 4.092 0.030 1 133 12 12 VAL HB H 1.737 0.030 1 134 12 12 VAL HG1 H 0.451 0.030 2 135 12 12 VAL HG2 H 0.601 0.030 2 136 12 12 VAL CA C 60.212 0.400 1 137 12 12 VAL CB C 35.460 0.400 1 138 12 12 VAL CG1 C 20.796 0.400 2 139 12 12 VAL CG2 C 19.857 0.400 2 140 12 12 VAL N N 121.010 0.400 1 141 13 13 THR H H 8.383 0.030 1 142 13 13 THR HA H 4.557 0.030 1 143 13 13 THR HB H 3.644 0.030 1 144 13 13 THR HG2 H 0.810 0.030 1 145 13 13 THR CA C 62.133 0.400 1 146 13 13 THR CB C 69.133 0.400 1 147 13 13 THR CG2 C 22.446 0.400 1 148 13 13 THR N N 120.586 0.400 1 149 14 14 TYR H H 8.899 0.030 1 150 14 14 TYR HA H 4.529 0.030 1 151 14 14 TYR HB2 H 2.662 0.030 2 152 14 14 TYR HB3 H 2.585 0.030 2 153 14 14 TYR HD1 H 6.783 0.030 1 154 14 14 TYR HD2 H 6.783 0.030 1 155 14 14 TYR HE1 H 6.479 0.030 1 156 14 14 TYR HE2 H 6.479 0.030 1 157 14 14 TYR CA C 56.611 0.400 1 158 14 14 TYR CB C 40.677 0.400 1 159 14 14 TYR CD2 C 132.930 0.400 3 160 14 14 TYR CE2 C 117.919 0.400 3 161 14 14 TYR N N 128.218 0.400 1 162 15 15 CYS H H 8.704 0.030 1 163 15 15 CYS HA H 4.903 0.030 1 164 15 15 CYS HB2 H 2.595 0.030 2 165 15 15 CYS HB3 H 2.595 0.030 2 166 15 15 CYS CB C 45.886 0.400 1 167 15 15 CYS N N 124.579 0.400 1 168 16 16 ARG H H 7.819 0.030 1 169 16 16 ARG HA H 3.957 0.030 1 170 16 16 ARG HB2 H 1.488 0.030 2 171 16 16 ARG HG2 H 1.569 0.030 2 172 16 16 ARG HG3 H 1.390 0.030 2 173 16 16 ARG HD2 H 2.918 0.030 2 174 16 16 ARG HD3 H 2.918 0.030 2 175 16 16 ARG HE H 6.930 0.030 1 176 16 16 ARG CA C 56.083 0.400 1 177 16 16 ARG CB C 30.715 0.400 1 178 16 16 ARG CG C 26.765 0.400 1 179 16 16 ARG CD C 43.156 0.400 1 180 16 16 ARG N N 122.907 0.400 1 181 16 16 ARG NE N 84.351 0.400 1 182 17 17 GLY H H 8.409 0.030 1 183 17 17 GLY HA2 H 3.673 0.030 2 184 17 17 GLY HA3 H 3.673 0.030 2 185 17 17 GLY CA C 44.760 0.400 1 186 17 17 GLY N N 111.641 0.400 1 187 18 18 ARG H H 8.143 0.030 1 188 18 18 ARG HA H 3.994 0.030 1 189 18 18 ARG HB2 H 1.570 0.030 2 190 18 18 ARG HB3 H 1.437 0.030 2 191 18 18 ARG HG2 H 1.332 0.030 2 192 18 18 ARG HD2 H 2.890 0.030 2 193 18 18 ARG HD3 H 2.890 0.030 2 194 18 18 ARG HE H 6.941 0.030 1 195 18 18 ARG CA C 55.674 0.400 1 196 18 18 ARG CB C 30.669 0.400 1 197 18 18 ARG CG C 26.725 0.400 1 198 18 18 ARG CD C 43.006 0.400 1 199 18 18 ARG N N 121.147 0.400 1 200 18 18 ARG NE N 84.116 0.400 1 201 19 19 NH2 N N 108.417 0.400 1 202 19 19 NH2 HN1 H 6.943 0.030 1 203 19 19 NH2 HN2 H 7.508 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 30534 >> _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 4.360 8.706 1 T 1.246e+06 0.00e+00 a 0 0 0 0 >> 2 4.539 8.703 1 T 1.149e+06 0.00e+00 a 0 0 0 0 >> 3 0.546 8.759 1 T 1.494e+05 0.00e+00 a 0 0 0 0 >> 4 2.711 8.487 1 T 3.338e+05 0.00e+00 a 0 0 0 0 >> 5 2.436 8.486 1 T 2.063e+05 0.00e+00 a 0 0 0 0 >> 6 2.685 8.486 1 T 4.645e+05 0.00e+00 a 0 0 0 0 >> 7 0.492 8.898 1 T 1.521e+05 0.00e+00 a 0 0 0 0 >> 8 0.648 8.898 1 T 1.316e+05 0.00e+00 a 0 0 0 0 >> 9 0.809 8.897 1 T 2.757e+05 0.00e+00 a 0 0 0 0 >> 10 1.989 8.897 1 T 2.071e+04 0.00e+00 a 0 0 0 0 >> 11 2.360 8.896 1 T 4.115e+04 0.00e+00 a 0 0 0 0 >> 12 2.671 8.898 1 T 4.008e+05 0.00e+00 a 0 0 0 0 >> 13 2.587 8.898 1 T 2.569e+05 0.00e+00 a 0 0 0 0 >> 14 3.650 8.897 1 T 7.111e+04 0.00e+00 a 0 0 0 0 >> 15 3.315 8.898 1 T 8.417e+05 0.00e+00 a 0 0 0 0 >> 16 4.563 8.897 1 T 9.522e+05 0.00e+00 a 0 0 0 0 >> 17 4.330 8.898 1 T 8.845e+05 0.00e+00 a 0 0 0 0 >> 18 5.200 8.896 1 T 5.189e+04 0.00e+00 a 0 0 0 0 >> 19 6.496 8.892 1 T 3.151e+04 0.00e+00 a 0 0 0 0 >> 20 6.886 8.898 1 T 9.870e+04 0.00e+00 a 0 0 0 0 >> 21 6.781 8.895 1 T 1.321e+05 0.00e+00 a 0 0 0 0 >> 22 7.643 8.896 1 T 2.525e+04 0.00e+00 a 0 0 0 0 >> 23 8.257 8.898 1 T 1.463e+05 0.00e+00 a 0 0 0 0 >> 24 8.496 8.893 1 T 7.017e+04 0.00e+00 a 0 0 0 0 >> 25 8.386 8.896 1 T 6.876e+04 0.00e+00 a 0 0 0 0 >> 26 8.756 8.898 1 T 1.962e+05 0.00e+00 a 0 0 0 0 >> 27 8.704 8.887 1 T 1.065e+05 0.00e+00 a 0 0 0 0 >> 28 1.421 8.897 1 T 2.509e+05 0.00e+00 a 0 0 0 0 >> 29 1.256 8.897 1 T 8.967e+04 0.00e+00 a 0 0 0 0 >> 30 1.160 8.897 1 T 7.029e+04 0.00e+00 a 0 0 0 0 >> 31 1.508 8.899 1 T 4.557e+04 0.00e+00 a 0 0 0 0 >> 32 0.547 8.861 1 T 8.692e+04 0.00e+00 a 0 0 0 0 >> 33 0.560 8.861 1 T 8.654e+04 0.00e+00 a 0 0 0 0 >> 34 0.458 8.863 1 T 3.143e+04 0.00e+00 a 0 0 0 0 >> 35 1.151 8.863 1 T 1.899e+05 0.00e+00 a 0 0 0 0 >> 36 1.256 8.861 1 T 1.116e+05 0.00e+00 a 0 0 0 0 >> 37 1.343 8.863 1 T 4.716e+05 0.00e+00 a 0 0 0 0 >> 38 1.423 8.862 1 T 8.021e+04 0.00e+00 a 0 0 0 0 >> 39 1.737 8.866 1 T 2.880e+04 0.00e+00 a 0 0 0 0 >> 40 1.738 8.898 1 T 2.082e+04 0.00e+00 a 0 0 0 0 >> 41 2.213 8.863 1 T 3.861e+04 0.00e+00 a 0 0 0 0 >> 42 2.752 8.863 1 T 6.129e+04 0.00e+00 a 0 0 0 0 >> 43 4.479 8.862 1 T 1.812e+05 0.00e+00 a 0 0 0 0 >> 44 4.726 8.866 1 T 4.136e+05 0.00e+00 a 0 0 0 0 >> 45 5.174 8.862 1 T 2.549e+04 0.00e+00 a 0 0 0 0 >> 46 5.328 8.863 1 T 5.529e+04 0.00e+00 a 0 0 0 0 >> 47 6.475 8.862 1 T 2.621e+04 0.00e+00 a 0 0 0 0 >> 48 8.520 8.861 1 T 6.819e+04 0.00e+00 a 0 0 0 0 >> 49 8.657 8.863 1 T 2.009e+05 0.00e+00 a 0 0 0 0 >> 50 8.384 8.863 1 T 2.917e+04 0.00e+00 a 0 0 0 0 >> 51 6.780 8.862 1 T 4.738e+04 0.00e+00 a 0 0 0 0 >> 52 0.811 8.763 1 T 1.216e+05 0.00e+00 a 0 0 0 0 >> 53 1.156 8.763 1 T 2.589e+04 0.00e+00 a 0 0 0 0 >> 54 1.347 8.758 1 T 2.316e+05 0.00e+00 a 0 0 0 0 >> 55 1.278 8.765 1 T 1.254e+05 0.00e+00 a 0 0 0 0 >> 56 1.425 8.765 1 T 1.602e+05 0.00e+00 a 0 0 0 0 >> 57 1.530 8.764 1 T 2.482e+05 0.00e+00 a 0 0 0 0 >> 58 2.364 8.763 1 T 2.689e+05 0.00e+00 a 0 0 0 0 >> 59 2.424 8.760 1 T 1.799e+05 0.00e+00 a 0 0 0 0 >> 60 2.594 8.760 1 T 7.902e+04 0.00e+00 a 0 0 0 0 >> 61 2.716 8.759 1 T 4.083e+05 0.00e+00 a 0 0 0 0 >> 62 2.921 8.764 1 T 5.004e+04 0.00e+00 a 0 0 0 0 >> 63 4.474 8.759 1 T 1.195e+06 0.00e+00 a 0 0 0 0 >> 64 4.372 8.763 1 T 1.861e+05 0.00e+00 a 0 0 0 0 >> 65 4.885 8.763 1 T 2.371e+05 0.00e+00 a 0 0 0 0 >> 68 4.894 8.705 1 T 1.614e+05 0.00e+00 a 0 0 0 0 >> 69 5.229 8.760 1 T 8.027e+05 0.00e+00 a 0 0 0 0 >> 70 5.343 8.705 1 T 1.554e+05 0.00e+00 a 0 0 0 0 >> 71 6.931 8.761 1 T 1.728e+04 0.00e+00 a 0 0 0 0 >> 72 6.783 8.760 1 T 2.579e+04 0.00e+00 a 0 0 0 0 >> 73 6.784 8.702 1 T 9.817e+04 0.00e+00 a 0 0 0 0 >> 74 6.471 8.698 1 T 1.975e+04 0.00e+00 a 0 0 0 0 >> 75 7.817 8.764 1 T 5.181e+04 0.00e+00 a 0 0 0 0 >> 76 7.817 8.703 1 T 9.025e+04 0.00e+00 a 0 0 0 0 >> 77 7.648 8.705 1 T 6.180e+04 0.00e+00 a 0 0 0 0 >> 78 8.904 8.761 1 T 1.126e+05 0.00e+00 a 0 0 0 0 >> 79 8.536 8.763 1 T 7.403e+04 0.00e+00 a 0 0 0 0 >> 80 8.504 8.763 1 T 7.737e+04 0.00e+00 a 0 0 0 0 >> 82 2.719 8.706 1 T 3.680e+05 0.00e+00 a 0 0 0 0 >> 83 2.593 8.703 1 T 6.829e+05 0.00e+00 a 0 0 0 0 >> 84 2.935 8.705 1 T 3.219e+04 0.00e+00 a 0 0 0 0 >> 85 4.094 8.660 1 T 2.193e+05 0.00e+00 a 0 0 0 0 >> 86 5.330 8.658 1 T 9.214e+05 0.00e+00 a 0 0 0 0 >> 87 5.170 8.658 1 T 2.420e+05 0.00e+00 a 0 0 0 0 >> 88 5.175 8.761 1 T 5.046e+05 0.00e+00 a 0 0 0 0 >> 89 6.480 8.660 1 T 1.932e+04 0.00e+00 a 0 0 0 0 >> 90 8.384 8.661 1 T 7.555e+04 0.00e+00 a 0 0 0 0 >> 91 8.488 8.661 1 T 5.298e+04 0.00e+00 a 0 0 0 0 >> 92 8.862 8.658 1 T 1.595e+05 0.00e+00 a 0 0 0 0 >> 93 2.214 8.702 1 T 1.784e+05 0.00e+00 a 0 0 0 0 >> 94 2.213 8.661 1 T 2.061e+05 0.00e+00 a 0 0 0 0 >> 95 1.359 8.704 1 T 7.912e+04 0.00e+00 a 0 0 0 0 >> 96 1.238 8.706 1 T 6.343e+04 0.00e+00 a 0 0 0 0 >> 97 1.706 8.703 1 T 1.114e+05 0.00e+00 a 0 0 0 0 >> 98 1.583 8.705 1 T 1.125e+05 0.00e+00 a 0 0 0 0 >> 99 0.811 8.703 1 T 3.379e+04 0.00e+00 a 0 0 0 0 >> 100 0.600 8.658 1 T 2.331e+05 0.00e+00 a 0 0 0 0 >> 101 0.450 8.659 1 T 1.059e+05 0.00e+00 a 0 0 0 0 >> 102 0.456 8.703 1 T 2.807e+04 0.00e+00 a 0 0 0 0 >> 103 0.604 8.706 1 T 3.119e+04 0.00e+00 a 0 0 0 0 >> 104 1.150 8.659 1 T 5.583e+04 0.00e+00 a 0 0 0 0 >> 105 1.345 8.660 1 T 8.275e+04 0.00e+00 a 0 0 0 0 >> 106 1.737 8.659 1 T 1.912e+05 0.00e+00 a 0 0 0 0 >> 107 4.170 8.611 1 T 9.354e+05 0.00e+00 a 0 0 0 0 >> 108 4.873 8.612 1 T 5.667e+04 0.00e+00 a 0 0 0 0 >> 109 5.211 8.613 1 T 1.755e+05 0.00e+00 a 0 0 0 0 >> 110 7.868 8.611 1 T 1.317e+05 0.00e+00 a 0 0 0 0 >> 111 2.759 8.612 1 T 4.547e+05 0.00e+00 a 0 0 0 0 >> 112 2.600 8.612 1 T 1.986e+04 0.00e+00 a 0 0 0 0 >> 113 2.350 8.611 1 T 2.580e+05 0.00e+00 a 0 0 0 0 >> 114 2.136 8.612 1 T 3.487e+04 0.00e+00 a 0 0 0 0 >> 115 1.788 8.612 1 T 1.205e+05 0.00e+00 a 0 0 0 0 >> 116 0.809 8.612 1 T 3.306e+04 0.00e+00 a 0 0 0 0 >> 117 2.919 8.535 1 T 4.371e+04 0.00e+00 a 0 0 0 0 >> 118 2.769 8.536 1 T 7.199e+04 0.00e+00 a 0 0 0 0 >> 119 0.808 8.536 1 T 2.713e+04 0.00e+00 a 0 0 0 0 >> 120 0.547 8.534 1 T 2.703e+04 0.00e+00 a 0 0 0 0 >> 121 0.560 8.486 1 T 2.347e+04 0.00e+00 a 0 0 0 0 >> 122 1.152 8.535 1 T 1.588e+05 0.00e+00 a 0 0 0 0 >> 123 1.317 8.534 1 T 3.863e+05 0.00e+00 a 0 0 0 0 >> 124 1.462 8.534 1 T 4.982e+05 0.00e+00 a 0 0 0 0 >> 125 1.531 8.536 1 T 3.529e+05 0.00e+00 a 0 0 0 0 >> 126 1.248 8.488 1 T 3.819e+04 0.00e+00 a 0 0 0 0 >> 127 1.354 8.486 1 T 4.600e+04 0.00e+00 a 0 0 0 0 >> 128 1.407 8.486 1 T 4.373e+04 0.00e+00 a 0 0 0 0 >> 129 1.586 8.487 1 T 5.120e+04 0.00e+00 a 0 0 0 0 >> 130 1.705 8.485 1 T 5.105e+04 0.00e+00 a 0 0 0 0 >> 131 2.217 8.486 1 T 3.003e+04 0.00e+00 a 0 0 0 0 >> 132 3.313 8.485 1 T 1.787e+04 0.00e+00 a 0 0 0 0 >> 133 3.860 8.535 1 T 2.385e+04 0.00e+00 a 0 0 0 0 >> 134 4.372 8.535 1 T 1.323e+06 0.00e+00 a 0 0 0 0 >> 135 4.724 8.536 1 T 7.513e+04 0.00e+00 a 0 0 0 0 >> 136 4.573 8.535 1 T 2.640e+04 0.00e+00 a 0 0 0 0 >> 137 4.332 8.488 1 T 2.542e+05 0.00e+00 a 0 0 0 0 >> 138 4.470 8.486 1 T 2.891e+04 0.00e+00 a 0 0 0 0 >> 139 5.330 8.485 1 T 2.403e+05 0.00e+00 a 0 0 0 0 >> 140 5.171 8.485 1 T 9.882e+05 0.00e+00 a 0 0 0 0 >> 141 7.650 8.486 1 T 2.276e+05 0.00e+00 a 0 0 0 0 >> 142 6.886 8.486 1 T 1.020e+05 0.00e+00 a 0 0 0 0 >> 143 6.920 8.538 1 T 2.408e+04 0.00e+00 a 0 0 0 0 >> 144 8.265 8.485 1 T 4.952e+04 0.00e+00 a 0 0 0 0 >> 145 7.819 8.408 1 T 8.755e+04 0.00e+00 a 0 0 0 0 >> 146 8.140 8.408 1 T 9.885e+04 0.00e+00 a 0 0 0 0 >> 147 8.893 8.486 1 T 5.752e+04 0.00e+00 a 0 0 0 0 >> 148 8.757 8.486 1 T 3.253e+04 0.00e+00 a 0 0 0 0 >> 149 8.865 8.533 1 T 3.935e+04 0.00e+00 a 0 0 0 0 >> 150 0.809 8.382 1 T 1.307e+05 0.00e+00 a 0 0 0 0 >> 151 0.599 8.381 1 T 1.343e+05 0.00e+00 a 0 0 0 0 >> 152 0.449 8.382 1 T 2.055e+05 0.00e+00 a 0 0 0 0 >> 153 1.158 8.385 1 T 2.330e+04 0.00e+00 a 0 0 0 0 >> 154 1.389 8.408 1 T 1.229e+05 0.00e+00 a 0 0 0 0 >> 155 1.560 8.408 1 T 1.252e+05 0.00e+00 a 0 0 0 0 >> 156 1.500 8.408 1 T 1.052e+05 0.00e+00 a 0 0 0 0 >> 157 1.737 8.382 1 T 2.988e+05 0.00e+00 a 0 0 0 0 >> 158 2.596 8.406 1 T 5.825e+04 0.00e+00 a 0 0 0 0 >> 159 2.903 8.407 1 T 3.272e+04 0.00e+00 a 0 0 0 0 >> 160 3.672 8.403 1 T 1.004e+06 0.00e+00 a 0 0 0 0 >> 161 3.960 8.409 1 T 8.612e+05 0.00e+00 a 0 0 0 0 >> 162 4.093 8.382 1 T 1.303e+06 0.00e+00 a 0 0 0 0 >> 163 3.647 8.382 1 T 6.641e+05 0.00e+00 a 0 0 0 0 >> 164 4.721 8.383 1 T 2.708e+04 0.00e+00 a 0 0 0 0 >> 165 4.564 8.381 1 T 1.514e+05 0.00e+00 a 0 0 0 0 >> 166 8.894 8.379 1 T 4.452e+04 0.00e+00 a 0 0 0 0 >> 167 8.657 8.377 1 T 3.277e+04 0.00e+00 a 0 0 0 0 >> 168 0.655 8.257 1 T 3.898e+04 0.00e+00 a 0 0 0 0 >> 169 0.499 8.259 1 T 3.362e+04 0.00e+00 a 0 0 0 0 >> 170 1.422 8.258 1 T 6.815e+05 0.00e+00 a 0 0 0 0 >> 171 1.250 8.260 1 T 4.856e+04 0.00e+00 a 0 0 0 0 >> 172 1.990 8.257 1 T 3.922e+05 0.00e+00 a 0 0 0 0 >> 173 2.434 8.258 1 T 2.800e+04 0.00e+00 a 0 0 0 0 >> 174 1.700 8.255 1 T 2.205e+04 0.00e+00 a 0 0 0 0 >> 175 3.678 8.258 1 T 5.653e+05 0.00e+00 a 0 0 0 0 >> 176 3.315 8.257 1 T 2.744e+05 0.00e+00 a 0 0 0 0 >> 177 7.648 8.258 1 T 3.404e+05 0.00e+00 a 0 0 0 0 >> 178 8.897 8.258 1 T 1.279e+05 0.00e+00 a 0 0 0 0 >> 179 1.567 8.142 1 T 9.828e+04 0.00e+00 a 0 0 0 0 >> 180 1.434 8.143 1 T 2.137e+05 0.00e+00 a 0 0 0 0 >> 181 1.331 8.143 1 T 7.394e+04 0.00e+00 a 0 0 0 0 >> #182 2.689 8.256 1 T 5.835e+04 0.00e+00 a 0 0 0 0 >> 183 2.591 8.143 1 T 2.539e+04 0.00e+00 a 0 0 0 0 >> 184 3.676 8.142 1 T 5.579e+05 0.00e+00 a 0 0 0 0 >> 185 3.996 8.139 1 T 1.932e+05 0.00e+00 a 0 0 0 0 >> 186 7.503 8.144 1 T 4.544e+04 0.00e+00 a 0 0 0 0 >> 187 8.412 8.142 1 T 5.540e+04 0.00e+00 a 0 0 0 0 >> 188 1.555 7.817 1 T 2.643e+05 0.00e+00 a 0 0 0 0 >> 189 1.494 7.817 1 T 3.056e+05 0.00e+00 a 0 0 0 0 >> 190 1.392 7.817 1 T 1.874e+05 0.00e+00 a 0 0 0 0 >> 191 1.557 7.870 1 T 8.549e+04 0.00e+00 a 0 0 0 0 >> 192 1.506 7.870 1 T 7.304e+04 0.00e+00 a 0 0 0 0 >> 193 1.394 7.870 1 T 4.355e+04 0.00e+00 a 0 0 0 0 >> 194 1.788 7.873 1 T 4.727e+04 0.00e+00 a 0 0 0 0 >> 195 2.131 7.871 1 T 6.116e+04 0.00e+00 a 0 0 0 0 >> 196 2.311 7.871 1 T 5.564e+04 0.00e+00 a 0 0 0 0 >> 197 2.358 7.818 1 T 2.450e+04 0.00e+00 a 0 0 0 0 >> 198 2.595 7.817 1 T 2.892e+05 0.00e+00 a 0 0 0 0 >> 199 2.918 7.817 1 T 2.941e+04 0.00e+00 a 0 0 0 0 >> 200 2.922 7.872 1 T 1.784e+04 0.00e+00 a 0 0 0 0 >> 201 2.609 7.868 1 T 3.163e+04 0.00e+00 a 0 0 0 0 >> 202 3.669 7.871 1 T 2.580e+04 0.00e+00 a 0 0 0 0 >> 203 3.671 7.816 1 T 2.056e+04 0.00e+00 a 0 0 0 0 >> 204 3.959 7.817 1 T 2.339e+05 0.00e+00 a 0 0 0 0 >> 205 4.171 7.871 1 T 4.553e+05 0.00e+00 a 0 0 0 0 >> 206 4.541 7.817 1 T 2.411e+04 0.00e+00 a 0 0 0 0 >> 207 4.888 7.817 1 T 8.047e+05 0.00e+00 a 0 0 0 0 >> 208 4.920 7.866 1 T 4.770e+04 0.00e+00 a 0 0 0 0 >> 209 5.210 7.817 1 T 1.898e+05 0.00e+00 a 0 0 0 0 >> 210 5.224 7.868 1 T 1.799e+04 0.00e+00 a 0 0 0 0 >> 211 6.934 7.818 1 T 1.750e+04 0.00e+00 a 0 0 0 0 >> 212 6.788 7.817 1 T 2.103e+04 0.00e+00 a 0 0 0 0 >> 213 8.705 7.817 1 T 8.271e+04 0.00e+00 a 0 0 0 0 >> 214 8.613 7.871 1 T 1.254e+05 0.00e+00 a 0 0 0 0 >> 215 8.405 7.816 1 T 7.880e+04 0.00e+00 a 0 0 0 0 >> 216 8.753 7.817 1 T 4.809e+04 0.00e+00 a 0 0 0 0 >> 217 5.326 7.648 1 T 2.342e+04 0.00e+00 a 0 0 0 0 >> 218 5.172 7.650 1 T 4.895e+04 0.00e+00 a 0 0 0 0 >> 219 4.360 7.650 1 T 2.289e+05 0.00e+00 a 0 0 0 0 >> 220 3.680 7.650 1 T 1.425e+05 0.00e+00 a 0 0 0 0 >> 221 3.315 7.648 1 T 4.128e+04 0.00e+00 a 0 0 0 0 >> 222 2.947 7.650 1 T 3.027e+04 0.00e+00 a 0 0 0 0 >> 223 2.693 7.650 1 T 6.129e+04 0.00e+00 a 0 0 0 0 >> 224 2.435 7.649 1 T 3.291e+04 0.00e+00 a 0 0 0 0 >> 225 1.992 7.650 1 T 1.135e+05 0.00e+00 a 0 0 0 0 >> 226 1.703 7.649 1 T 2.616e+05 0.00e+00 a 0 0 0 0 >> 227 1.586 7.650 1 T 2.820e+05 0.00e+00 a 0 0 0 0 >> 228 1.408 7.650 1 T 1.120e+05 0.00e+00 a 0 0 0 0 >> 229 1.238 7.649 1 T 7.805e+04 0.00e+00 a 0 0 0 0 >> 230 6.944 7.652 1 T 2.253e+04 0.00e+00 a 0 0 0 0 >> 231 6.890 7.650 1 T 2.436e+04 0.00e+00 a 0 0 0 0 >> 232 8.902 7.650 1 T 2.413e+04 0.00e+00 a 0 0 0 0 >> 233 8.707 7.651 1 T 5.908e+04 0.00e+00 a 0 0 0 0 >> 234 8.483 7.649 1 T 1.904e+05 0.00e+00 a 0 0 0 0 >> 235 8.257 7.649 1 T 3.987e+05 0.00e+00 a 0 0 0 0 >> 236 8.149 7.509 1 T 2.657e+04 0.00e+00 a 0 0 0 0 >> 237 6.941 7.506 1 T 8.793e+05 0.00e+00 a 0 0 0 0 >> 238 3.993 7.508 1 T 4.143e+04 0.00e+00 a 0 0 0 0 >> 240 3.984 6.940 1 T 4.480e+04 0.00e+00 a 0 0 0 0 >> 241 7.506 6.943 1 T 9.177e+05 0.00e+00 a 0 0 0 0 >> 242 2.626 7.279 1 T 1.808e+04 0.00e+00 a 0 0 0 0 >> 243 1.249 7.279 1 T 3.211e+04 0.00e+00 a 0 0 0 0 >> 244 4.697 7.283 1 T 1.248e+05 0.00e+00 a 0 0 0 0 >> 245 4.721 7.337 1 T 6.238e+04 0.00e+00 a 0 0 0 0 >> 246 6.633 7.345 1 T 1.229e+06 0.00e+00 a 0 0 0 0 >> 247 6.586 7.281 1 T 3.869e+04 0.00e+00 a 0 0 0 0 >> 248 1.151 6.907 1 T 2.442e+05 0.00e+00 a 0 0 0 0 >> 249 1.701 6.975 1 T 4.295e+04 0.00e+00 a 0 0 0 0 >> 250 1.584 6.974 1 T 6.977e+04 0.00e+00 a 0 0 0 0 >> 251 1.359 6.974 1 T 7.147e+04 0.00e+00 a 0 0 0 0 >> 252 1.244 6.972 1 T 5.436e+04 0.00e+00 a 0 0 0 0 >> 253 0.548 6.935 1 T 6.875e+04 0.00e+00 a 0 0 0 0 >> 254 2.212 6.907 1 T 5.952e+04 0.00e+00 a 0 0 0 0 >> 255 2.952 6.975 1 T 3.601e+05 0.00e+00 a 0 0 0 0 >> 256 2.917 6.939 1 T 6.492e+05 0.00e+00 a 0 0 0 0 >> 257 2.765 6.906 1 T 6.256e+05 0.00e+00 a 0 0 0 0 >> 258 2.681 6.887 1 T 1.256e+06 0.00e+00 a 0 0 0 0 >> 259 7.342 6.632 1 T 1.012e+06 0.00e+00 a 0 0 0 0 >> 260 1.996 6.636 1 T 1.907e+04 0.00e+00 a 0 0 0 0 >> 261 0.619 6.887 1 T 4.973e+04 0.00e+00 a 0 0 0 0 >> 262 0.501 6.888 1 T 8.302e+04 0.00e+00 a 0 0 0 0 >> 263 1.703 6.888 1 T 2.942e+04 0.00e+00 a 0 0 0 0 >> 265 0.802 6.922 1 T 2.123e+04 0.00e+00 a 0 0 0 0 >> 266 0.815 6.781 1 T 2.876e+04 0.00e+00 a 0 0 0 0 >> 267 0.551 6.781 1 T 1.946e+05 0.00e+00 a 0 0 0 0 >> 268 0.452 6.780 1 T 6.696e+04 0.00e+00 a 0 0 0 0 >> 269 1.521 6.781 1 T 6.543e+04 0.00e+00 a 0 0 0 0 >> 270 1.349 6.781 1 T 1.805e+05 0.00e+00 a 0 0 0 0 >> 271 1.263 6.781 1 T 9.547e+04 0.00e+00 a 0 0 0 0 >> 272 1.735 6.779 1 T 3.987e+04 0.00e+00 a 0 0 0 0 >> 273 2.914 6.782 1 T 4.651e+04 0.00e+00 a 0 0 0 0 >> 274 2.663 6.782 1 T 6.799e+05 0.00e+00 a 0 0 0 0 >> 275 2.586 6.782 1 T 7.016e+05 0.00e+00 a 0 0 0 0 >> 276 3.647 6.780 1 T 1.943e+04 0.00e+00 a 0 0 0 0 >> 277 3.961 6.782 1 T 3.201e+04 0.00e+00 a 0 0 0 0 >> 278 4.541 6.782 1 T 3.271e+05 0.00e+00 a 0 0 0 0 >> 279 4.331 6.886 1 T 4.458e+05 0.00e+00 a 0 0 0 0 >> 280 6.526 6.885 1 T 1.773e+06 0.00e+00 a 0 0 0 0 >> 281 6.475 6.779 1 T 2.259e+06 0.00e+00 a 0 0 0 0 >> 282 6.884 6.526 1 T 1.776e+06 0.00e+00 a 0 0 0 0 >> 283 6.782 6.479 1 T 2.058e+06 0.00e+00 a 0 0 0 0 >> 284 8.899 6.887 1 T 1.426e+05 0.00e+00 a 0 0 0 0 >> 285 8.485 6.886 1 T 1.058e+05 0.00e+00 a 0 0 0 0 >> 286 8.893 6.781 1 T 1.803e+05 0.00e+00 a 0 0 0 0 >> 287 8.702 6.781 1 T 1.229e+05 0.00e+00 a 0 0 0 0 >> 288 8.902 6.524 1 T 2.555e+04 0.00e+00 a 0 0 0 0 >> 289 8.869 6.475 1 T 4.321e+04 0.00e+00 a 0 0 0 0 >> 291 8.680 6.476 1 T 2.325e+04 0.00e+00 a 0 0 0 0 >> 292 4.085 6.471 1 T 1.765e+04 0.00e+00 a 0 0 0 0 >> 293 3.959 6.474 1 T 6.229e+04 0.00e+00 a 0 0 0 0 >> 294 3.650 6.475 1 T 2.358e+04 0.00e+00 a 0 0 0 0 >> 295 4.329 6.525 1 T 5.583e+04 0.00e+00 a 0 0 0 0 >> 297 4.539 6.479 1 T 5.241e+04 0.00e+00 a 0 0 0 0 >> 298 3.314 6.886 1 T 2.667e+04 0.00e+00 a 0 0 0 0 >> 299 2.911 6.473 1 T 3.660e+04 0.00e+00 a 0 0 0 0 >> 300 2.659 6.482 1 T 9.267e+04 0.00e+00 a 0 0 0 0 >> 301 2.589 6.481 1 T 9.844e+04 0.00e+00 a 0 0 0 0 >> 302 2.676 6.525 1 T 1.530e+05 0.00e+00 a 0 0 0 0 >> 303 2.616 6.519 1 T 1.018e+05 0.00e+00 a 0 0 0 0 >> 304 0.555 6.474 1 T 1.276e+05 0.00e+00 a 0 0 0 0 >> 305 0.451 6.473 1 T 9.444e+04 0.00e+00 a 0 0 0 0 >> 306 0.513 6.520 1 T 7.503e+04 0.00e+00 a 0 0 0 0 >> 307 0.577 6.519 1 T 7.081e+04 0.00e+00 a 0 0 0 0 >> 308 1.240 6.523 1 T 1.150e+05 0.00e+00 a 0 0 0 0 >> 309 1.349 6.473 1 T 2.213e+05 0.00e+00 a 0 0 0 0 >> 310 1.504 6.473 1 T 6.269e+04 0.00e+00 a 0 0 0 0 >> 311 1.736 6.473 1 T 1.362e+05 0.00e+00 a 0 0 0 0 >> 312 1.356 6.520 1 T 5.732e+04 0.00e+00 a 0 0 0 0 >> 313 1.413 6.522 1 T 5.257e+04 0.00e+00 a 0 0 0 0 >> 314 1.257 6.478 1 T 4.048e+04 0.00e+00 a 0 0 0 0 >> 315 1.555 6.474 1 T 4.739e+04 0.00e+00 a 0 0 0 0 >> 317 8.398 6.476 1 T 1.742e+04 0.00e+00 a 0 0 0 0 >> 318 7.814 6.780 1 T 2.590e+04 0.00e+00 a 0 0 0 0 >> 319 7.810 6.478 1 T 1.512e+04 0.00e+00 a 0 0 0 0 >> 320 2.212 5.329 1 T 4.814e+04 0.00e+00 a 0 0 0 0 >> 321 2.353 5.211 1 T 2.435e+04 0.00e+00 a 0 0 0 0 >> 322 8.660 5.334 1 T 1.442e+05 0.00e+00 a 0 0 0 0 >> 323 8.482 5.333 1 T 3.379e+04 0.00e+00 a 0 0 0 0 >> 324 8.481 5.175 1 T 4.513e+04 0.00e+00 a 0 0 0 0 >> 325 8.763 5.215 1 T 6.358e+04 0.00e+00 a 0 0 0 0 >> 326 0.600 4.091 1 T 3.949e+04 0.00e+00 a 0 0 0 0 >> 327 0.450 4.092 1 T 5.037e+04 0.00e+00 a 0 0 0 0 >> 328 1.733 4.091 1 T 6.885e+04 0.00e+00 a 0 0 0 0 >> 329 2.312 4.168 1 T 4.470e+04 0.00e+00 a 0 0 0 0 >> 330 1.788 4.167 1 T 2.149e+04 0.00e+00 a 0 0 0 0 >> 331 1.561 3.961 1 T 9.989e+04 0.00e+00 a 0 0 0 0 >> 332 1.498 3.956 1 T 7.988e+04 0.00e+00 a 0 0 0 0 >> 333 1.396 3.959 1 T 8.632e+04 0.00e+00 a 0 0 0 0 >> 334 1.573 3.992 1 T 5.073e+04 0.00e+00 a 0 0 0 0 >> 335 0.809 3.643 1 T 4.870e+05 0.00e+00 a 0 0 0 0 >> 336 1.414 3.676 1 T 6.232e+04 0.00e+00 a 0 0 0 0 >> 337 1.731 3.650 1 T 2.319e+04 0.00e+00 a 0 0 0 0 >> 338 1.563 3.672 1 T 2.870e+04 0.00e+00 a 0 0 0 0 >> 339 1.996 3.678 1 T 5.172e+05 0.00e+00 a 0 0 0 0 >> 340 4.719 3.650 1 T 2.869e+04 0.00e+00 a 0 0 0 0 >> 341 4.568 3.646 1 T 9.243e+04 0.00e+00 a 0 0 0 0 >> 342 6.479 3.957 1 T 2.238e+04 0.00e+00 a 0 0 0 0 >> 343 7.866 4.168 1 T 4.644e+04 0.00e+00 a 0 0 0 0 >> 344 7.819 3.961 1 T 7.559e+04 0.00e+00 a 0 0 0 0 >> 345 7.648 3.678 1 T 6.583e+04 0.00e+00 a 0 0 0 0 >> 346 8.402 3.668 1 T 6.697e+05 0.00e+00 a 0 0 0 0 >> 347 8.260 3.677 1 T 3.041e+05 0.00e+00 a 0 0 0 0 >> 348 8.140 3.674 1 T 3.324e+05 0.00e+00 a 0 0 0 0 >> 349 8.385 4.092 1 T 2.693e+05 0.00e+00 a 0 0 0 0 >> 350 8.407 3.959 1 T 3.147e+05 0.00e+00 a 0 0 0 0 >> 351 8.614 4.169 1 T 9.778e+04 0.00e+00 a 0 0 0 0 >> 352 8.658 4.089 1 T 5.490e+04 0.00e+00 a 0 0 0 0 >> 353 8.384 3.641 1 T 4.068e+05 0.00e+00 a 0 0 0 0 >> 354 8.897 3.646 1 T 4.774e+04 0.00e+00 a 0 0 0 0 >> 355 7.819 3.677 1 T 1.741e+04 0.00e+00 a 0 0 0 0 >> 356 8.897 3.315 1 T 6.015e+05 0.00e+00 a 0 0 0 0 >> 357 8.257 3.315 1 T 2.029e+05 0.00e+00 a 0 0 0 0 >> 358 7.646 3.314 1 T 2.287e+04 0.00e+00 a 0 0 0 0 >> 359 4.331 3.314 1 T 9.496e+04 0.00e+00 a 0 0 0 0 >> 360 1.992 3.317 1 T 5.082e+04 0.00e+00 a 0 0 0 0 >> 361 1.424 3.316 1 T 4.212e+05 0.00e+00 a 0 0 0 0 >> 362 1.246 3.315 1 T 5.186e+04 0.00e+00 a 0 0 0 0 >> 363 0.654 3.315 1 T 1.943e+05 0.00e+00 a 0 0 0 0 >> 364 0.495 3.315 1 T 9.783e+04 0.00e+00 a 0 0 0 0 >> 365 0.448 3.643 1 T 1.856e+04 0.00e+00 a 0 0 0 0 >> 366 4.369 2.926 1 T 1.029e+05 0.00e+00 a 0 0 0 0 >> 367 6.173 2.922 1 T 7.475e+04 0.00e+00 a 0 0 0 0 >> 368 7.814 2.919 1 T 2.169e+04 0.00e+00 a 0 0 0 0 >> 369 7.644 2.946 1 T 1.695e+04 0.00e+00 a 0 0 0 0 >> 370 8.752 2.920 1 T 3.014e+04 0.00e+00 a 0 0 0 0 >> 371 8.541 2.917 1 T 2.996e+04 0.00e+00 a 0 0 0 0 >> 372 6.588 2.770 1 T 1.156e+05 0.00e+00 a 0 0 0 0 >> 373 6.206 2.769 1 T 1.173e+05 0.00e+00 a 0 0 0 0 >> 374 6.674 2.921 1 T 7.407e+04 0.00e+00 a 0 0 0 0 >> 375 6.941 2.918 1 T 5.068e+05 0.00e+00 a 0 0 0 0 >> 376 6.971 2.942 1 T 3.042e+05 0.00e+00 a 0 0 0 0 >> 377 0.545 2.918 1 T 1.046e+05 0.00e+00 a 0 0 0 0 >> 378 0.456 2.932 1 T 2.369e+04 0.00e+00 a 0 0 0 0 >> 379 0.810 2.761 1 T 1.950e+05 0.00e+00 a 0 0 0 0 >> 380 1.461 2.771 1 T 2.531e+05 0.00e+00 a 0 0 0 0 >> 381 1.321 2.771 1 T 2.932e+05 0.00e+00 a 0 0 0 0 >> 382 1.151 2.770 1 T 6.591e+05 0.00e+00 a 0 0 0 0 >> 383 0.812 2.658 1 T 2.447e+04 0.00e+00 a 0 0 0 0 >> 384 0.810 2.593 1 T 6.880e+04 0.00e+00 a 0 0 0 0 >> 385 0.551 2.666 1 T 1.381e+05 0.00e+00 a 0 0 0 0 >> 386 0.549 2.587 1 T 1.173e+05 0.00e+00 a 0 0 0 0 >> 387 0.637 2.591 1 T 6.012e+04 0.00e+00 a 0 0 0 0 >> 388 0.470 2.589 1 T 5.606e+04 0.00e+00 a 0 0 0 0 >> 389 0.484 2.669 1 T 5.026e+04 0.00e+00 a 0 0 0 0 >> 390 0.641 2.671 1 T 4.150e+04 0.00e+00 a 0 0 0 0 >> 391 2.214 2.728 1 T 1.145e+06 0.00e+00 a 0 0 0 0 >> 392 2.361 2.757 1 T 1.103e+06 0.00e+00 a 0 0 0 0 >> 393 3.317 2.683 1 T 3.261e+04 0.00e+00 a 0 0 0 0 >> 394 4.331 2.681 1 T 5.712e+05 0.00e+00 a 0 0 0 0 >> 395 4.718 2.771 1 T 4.197e+04 0.00e+00 a 0 0 0 0 >> 396 4.562 2.766 1 T 4.404e+04 0.00e+00 a 0 0 0 0 >> 397 4.542 2.663 1 T 3.091e+05 0.00e+00 a 0 0 0 0 >> 398 4.541 2.589 1 T 4.066e+05 0.00e+00 a 0 0 0 0 >> 399 5.214 2.760 1 T 1.271e+05 0.00e+00 a 0 0 0 0 >> 400 5.331 2.724 1 T 1.397e+05 0.00e+00 a 0 0 0 0 >> 401 5.171 2.701 1 T 2.066e+05 0.00e+00 a 0 0 0 0 >> 402 5.209 2.595 1 T 1.433e+05 0.00e+00 a 0 0 0 0 >> 403 6.517 2.677 1 T 1.002e+05 0.00e+00 a 0 0 0 0 >> 404 6.480 2.588 1 T 6.484e+04 0.00e+00 a 0 0 0 0 >> 405 6.781 2.586 1 T 4.775e+05 0.00e+00 a 0 0 0 0 >> 406 6.885 2.681 1 T 8.316e+05 0.00e+00 a 0 0 0 0 >> 407 6.783 2.662 1 T 4.614e+05 0.00e+00 a 0 0 0 0 >> 408 6.907 2.771 1 T 4.246e+05 0.00e+00 a 0 0 0 0 >> 409 7.817 2.595 1 T 2.642e+05 0.00e+00 a 0 0 0 0 >> 410 7.649 2.685 1 T 4.763e+04 0.00e+00 a 0 0 0 0 >> 411 8.258 2.689 1 T 5.240e+04 0.00e+00 a 0 0 0 0 >> 412 8.484 2.684 1 T 3.280e+05 0.00e+00 a 0 0 0 0 >> 413 8.614 2.756 1 T 2.534e+05 0.00e+00 a 0 0 0 0 >> 414 8.741 2.712 1 T 3.078e+05 0.00e+00 a 0 0 0 0 >> 415 8.897 2.669 1 T 3.457e+05 0.00e+00 a 0 0 0 0 >> 416 8.898 2.586 1 T 2.177e+05 0.00e+00 a 0 0 0 0 >> 417 8.701 2.594 1 T 5.907e+05 0.00e+00 a 0 0 0 0 >> 418 8.869 2.765 1 T 4.114e+04 0.00e+00 a 0 0 0 0 >> 419 8.743 2.762 1 T 1.425e+05 0.00e+00 a 0 0 0 0 >> 420 8.408 2.596 1 T 4.244e+04 0.00e+00 a 0 0 0 0 >> 421 8.758 2.446 1 T 1.775e+05 0.00e+00 a 0 0 0 0 >> 422 8.763 2.364 1 T 1.404e+05 0.00e+00 a 0 0 0 0 >> 423 8.610 2.341 1 T 1.354e+05 0.00e+00 a 0 0 0 0 >> 424 8.486 2.445 1 T 1.270e+05 0.00e+00 a 0 0 0 0 >> 425 8.680 2.203 1 T 1.741e+05 0.00e+00 a 0 0 0 0 >> 426 7.867 2.307 1 T 3.222e+04 0.00e+00 a 0 0 0 0 >> 427 6.905 2.203 1 T 3.942e+04 0.00e+00 a 0 0 0 0 >> 428 8.258 1.994 1 T 3.961e+05 0.00e+00 a 0 0 0 0 >> 429 7.868 2.134 1 T 4.564e+04 0.00e+00 a 0 0 0 0 >> 430 7.649 1.994 1 T 1.003e+05 0.00e+00 a 0 0 0 0 >> 431 8.262 1.949 1 T 8.309e+04 0.00e+00 a 0 0 0 0 >> 432 5.330 2.204 1 T 1.822e+05 0.00e+00 a 0 0 0 0 >> 433 5.169 2.204 1 T 5.479e+04 0.00e+00 a 0 0 0 0 >> 434 5.331 2.444 1 T 6.683e+04 0.00e+00 a 0 0 0 0 >> 435 5.211 2.364 1 T 1.881e+05 0.00e+00 a 0 0 0 0 >> 436 5.170 2.445 1 T 2.385e+05 0.00e+00 a 0 0 0 0 >> 437 4.561 2.368 1 T 1.903e+04 0.00e+00 a 0 0 0 0 >> 438 4.475 2.448 1 T 3.998e+04 0.00e+00 a 0 0 0 0 >> 439 4.371 2.363 1 T 1.938e+04 0.00e+00 a 0 0 0 0 >> 440 4.341 2.447 1 T 2.579e+04 0.00e+00 a 0 0 0 0 >> 441 4.170 2.309 1 T 2.350e+05 0.00e+00 a 0 0 0 0 >> 442 4.361 2.203 1 T 2.780e+04 0.00e+00 a 0 0 0 0 >> 443 4.088 2.226 1 T 2.129e+04 0.00e+00 a 0 0 0 0 >> 444 4.166 2.138 1 T 1.114e+05 0.00e+00 a 0 0 0 0 >> 445 1.150 2.215 1 T 1.586e+05 0.00e+00 a 0 0 0 0 >> 446 1.789 2.314 1 T 8.317e+05 0.00e+00 a 0 0 0 0 >> 447 1.793 2.132 1 T 4.760e+05 0.00e+00 a 0 0 0 0 >> 448 1.465 2.204 1 T 3.023e+04 0.00e+00 a 0 0 0 0 >> 449 1.326 2.207 1 T 2.046e+04 0.00e+00 a 0 0 0 0 >> 450 2.725 2.204 1 T 1.169e+06 0.00e+00 a 0 0 0 0 >> 451 2.759 2.365 1 T 1.098e+06 0.00e+00 a 0 0 0 0 >> 452 4.363 1.995 1 T 3.034e+04 0.00e+00 a 0 0 0 0 >> 453 3.680 1.995 1 T 8.767e+05 0.00e+00 a 0 0 0 0 >> 454 3.316 1.992 1 T 5.306e+04 0.00e+00 a 0 0 0 0 >> 455 2.947 1.698 1 T 1.054e+05 0.00e+00 a 0 0 0 0 >> 456 2.311 1.783 1 T 8.978e+05 0.00e+00 a 0 0 0 0 >> 457 2.128 1.795 1 T 2.730e+05 0.00e+00 a 0 0 0 0 >> 458 2.214 1.455 1 T 2.130e+04 0.00e+00 a 0 0 0 0 >> 459 2.218 1.317 1 T 2.706e+04 0.00e+00 a 0 0 0 0 >> 460 2.214 1.150 1 T 1.522e+05 0.00e+00 a 0 0 0 0 >> 461 1.996 1.425 1 T 3.162e+04 0.00e+00 a 0 0 0 0 >> 462 2.768 1.151 1 T 6.357e+05 0.00e+00 a 0 0 0 0 >> 463 3.317 1.423 1 T 3.446e+05 0.00e+00 a 0 0 0 0 >> 464 3.316 1.244 1 T 5.255e+04 0.00e+00 a 0 0 0 0 >> 465 4.169 1.785 1 T 1.360e+05 0.00e+00 a 0 0 0 0 >> 466 4.094 1.738 1 T 2.546e+05 0.00e+00 a 0 0 0 0 >> 467 6.476 1.736 1 T 6.737e+04 0.00e+00 a 0 0 0 0 >> 468 6.976 1.697 1 T 3.087e+04 0.00e+00 a 0 0 0 0 >> 469 7.820 1.560 1 T 1.712e+05 0.00e+00 a 0 0 0 0 >> 470 7.820 1.492 1 T 1.796e+05 0.00e+00 a 0 0 0 0 >> 471 7.820 1.395 1 T 1.773e+05 0.00e+00 a 0 0 0 0 >> 472 7.649 1.699 1 T 1.704e+05 0.00e+00 a 0 0 0 0 >> 473 7.649 1.588 1 T 1.794e+05 0.00e+00 a 0 0 0 0 >> 474 7.649 1.424 1 T 5.567e+04 0.00e+00 a 0 0 0 0 >> 475 7.650 1.355 1 T 4.973e+04 0.00e+00 a 0 0 0 0 >> 476 7.650 1.240 1 T 4.668e+04 0.00e+00 a 0 0 0 0 >> 477 8.141 1.560 1 T 8.239e+04 0.00e+00 a 0 0 0 0 >> 478 8.141 1.437 1 T 1.092e+05 0.00e+00 a 0 0 0 0 >> 479 8.143 1.326 1 T 6.486e+04 0.00e+00 a 0 0 0 0 >> 480 8.383 1.738 1 T 1.948e+05 0.00e+00 a 0 0 0 0 >> 481 8.618 1.778 1 T 7.706e+04 0.00e+00 a 0 0 0 0 >> 482 8.657 1.737 1 T 1.173e+05 0.00e+00 a 0 0 0 0 >> 483 8.706 1.696 1 T 7.001e+04 0.00e+00 a 0 0 0 0 >> 484 8.895 0.808 1 T 2.344e+05 0.00e+00 a 0 0 0 0 >> 485 8.759 0.808 1 T 1.022e+05 0.00e+00 a 0 0 0 0 >> 486 8.381 0.810 1 T 1.138e+05 0.00e+00 a 0 0 0 0 >> 487 8.381 0.602 1 T 1.228e+05 0.00e+00 a 0 0 0 0 >> 488 8.660 0.601 1 T 2.016e+05 0.00e+00 a 0 0 0 0 >> 489 8.754 0.546 1 T 1.237e+05 0.00e+00 a 0 0 0 0 >> 490 8.658 0.448 1 T 8.087e+04 0.00e+00 a 0 0 0 0 >> 491 8.382 0.451 1 T 1.636e+05 0.00e+00 a 0 0 0 0 >> 492 8.899 0.647 1 T 7.199e+04 0.00e+00 a 0 0 0 0 >> 493 8.884 0.615 1 T 6.344e+04 0.00e+00 a 0 0 0 0 >> 494 8.875 0.546 1 T 8.423e+04 0.00e+00 a 0 0 0 0 >> 495 8.897 0.497 1 T 7.333e+04 0.00e+00 a 0 0 0 0 >> 496 8.896 0.462 1 T 4.609e+04 0.00e+00 a 0 0 0 0 >> 497 5.207 0.808 1 T 6.220e+04 0.00e+00 a 0 0 0 0 >> 498 5.331 0.602 1 T 5.384e+04 0.00e+00 a 0 0 0 0 >> 499 5.332 0.450 1 T 2.722e+04 0.00e+00 a 0 0 0 0 >> 500 6.491 0.600 1 T 5.949e+04 0.00e+00 a 0 0 0 0 >> 501 6.484 0.547 1 T 8.843e+04 0.00e+00 a 0 0 0 0 >> 502 6.474 0.451 1 T 5.595e+04 0.00e+00 a 0 0 0 0 >> 503 6.788 0.598 1 T 3.575e+04 0.00e+00 a 0 0 0 0 >> 504 6.782 0.550 1 T 1.163e+05 0.00e+00 a 0 0 0 0 >> 505 6.779 0.447 1 T 3.869e+04 0.00e+00 a 0 0 0 0 >> 506 6.927 0.545 1 T 5.896e+04 0.00e+00 a 0 0 0 0 >> 507 6.885 0.643 1 T 2.174e+04 0.00e+00 a 0 0 0 0 >> 508 6.885 0.604 1 T 2.415e+04 0.00e+00 a 0 0 0 0 >> 509 6.883 0.488 1 T 2.519e+04 0.00e+00 a 0 0 0 0 >> 510 6.183 0.541 1 T 3.959e+04 0.00e+00 a 0 0 0 0 >> 511 6.200 1.338 1 T 1.853e+04 0.00e+00 a 0 0 0 0 >> 512 6.194 1.295 1 T 1.878e+04 0.00e+00 a 0 0 0 0 >> 513 6.201 1.154 1 T 2.864e+04 0.00e+00 a 0 0 0 0 >> 514 6.180 1.416 1 T 1.881e+04 0.00e+00 a 0 0 0 0 >> 515 6.582 1.150 1 T 2.729e+04 0.00e+00 a 0 0 0 0 >> 516 6.513 1.244 1 T 5.738e+04 0.00e+00 a 0 0 0 0 >> 517 6.475 1.552 1 T 2.479e+04 0.00e+00 a 0 0 0 0 >> 518 6.473 1.493 1 T 3.015e+04 0.00e+00 a 0 0 0 0 >> 519 6.477 1.347 1 T 1.399e+05 0.00e+00 a 0 0 0 0 >> 520 6.481 1.399 1 T 4.342e+04 0.00e+00 a 0 0 0 0 >> 521 6.785 1.521 1 T 3.077e+04 0.00e+00 a 0 0 0 0 >> 522 6.781 1.345 1 T 9.843e+04 0.00e+00 a 0 0 0 0 >> 523 6.779 1.254 1 T 4.202e+04 0.00e+00 a 0 0 0 0 >> 524 6.906 1.151 1 T 1.586e+05 0.00e+00 a 0 0 0 0 >> 525 7.281 1.241 1 T 1.874e+04 0.00e+00 a 0 0 0 0 >> 526 6.776 0.807 1 T 1.834e+04 0.00e+00 a 0 0 0 0 >> 527 3.644 0.809 1 T 7.118e+05 0.00e+00 a 0 0 0 0 >> 528 3.812 0.837 1 T 5.568e+04 0.00e+00 a 0 0 0 0 >> 529 4.711 0.810 1 T 6.557e+04 0.00e+00 a 0 0 0 0 >> 530 4.564 0.808 1 T 3.657e+05 0.00e+00 a 0 0 0 0 >> 531 3.316 0.651 1 T 1.280e+05 0.00e+00 a 0 0 0 0 >> 532 3.316 0.501 1 T 7.937e+04 0.00e+00 a 0 0 0 0 >> 533 3.650 0.449 1 T 2.768e+04 0.00e+00 a 0 0 0 0 >> 534 4.094 0.601 1 T 2.405e+05 0.00e+00 a 0 0 0 0 >> 535 4.475 0.543 1 T 2.940e+05 0.00e+00 a 0 0 0 0 >> 537 4.092 0.449 1 T 2.651e+05 0.00e+00 a 0 0 0 0 >> 538 4.550 0.597 1 T 3.801e+04 0.00e+00 a 0 0 0 0 >> 539 4.546 0.451 1 T 2.548e+04 0.00e+00 a 0 0 0 0 >> 540 2.759 0.808 1 T 2.731e+05 0.00e+00 a 0 0 0 0 >> 541 2.588 0.809 1 T 5.552e+04 0.00e+00 a 0 0 0 0 >> 542 2.359 0.808 1 T 4.242e+05 0.00e+00 a 0 0 0 0 >> 543 1.737 0.455 1 T 5.393e+05 0.00e+00 a 0 0 0 0 >> 544 1.735 0.603 1 T 5.610e+05 0.00e+00 a 0 0 0 0 >> 545 1.243 0.641 1 T 2.257e+05 0.00e+00 a 0 0 0 0 >> 546 1.419 0.649 1 T 1.845e+05 0.00e+00 a 0 0 0 0 >> 550 1.347 0.547 1 T 5.841e+05 0.00e+00 a 0 0 0 0 >> 551 1.245 0.547 1 T 6.710e+05 0.00e+00 a 0 0 0 0 >> 552 1.797 0.639 1 T 7.434e+04 0.00e+00 a 0 0 0 0 >> 553 2.921 0.542 1 T 1.208e+05 0.00e+00 a 0 0 0 0 >> 554 2.937 0.601 1 T 3.985e+04 0.00e+00 a 0 0 0 0 >> 555 1.356 1.698 1 T 1.223e+05 0.00e+00 a 0 0 0 0 >> 556 1.236 1.699 1 T 1.755e+05 0.00e+00 a 0 0 0 0 >> 557 0.811 1.155 1 T 4.348e+04 0.00e+00 a 0 0 0 0 >> 558 1.703 1.241 1 T 1.624e+05 0.00e+00 a 0 0 0 0 >> 559 1.704 1.357 1 T 1.600e+05 0.00e+00 a 0 0 0 0 >> 560 1.152 1.450 1 T 5.314e+05 0.00e+00 a 0 0 0 0 >> 561 0.601 1.732 1 T 3.596e+05 0.00e+00 a 0 0 0 0 >> 562 0.451 1.730 1 T 4.160e+05 0.00e+00 a 0 0 0 0 >> 563 0.810 2.364 1 T 2.929e+05 0.00e+00 a 0 0 0 0 >> 564 2.681 1.706 1 T 2.364e+04 0.00e+00 a 0 0 0 0 >> 565 5.330 1.732 1 T 2.405e+04 0.00e+00 a 0 0 0 0 >> 566 4.724 1.458 1 T 5.851e+04 0.00e+00 a 0 0 0 0 >> 567 4.726 1.333 1 T 1.028e+05 0.00e+00 a 0 0 0 0 >> 568 5.333 1.345 1 T 2.280e+04 0.00e+00 a 0 0 0 0 >> 569 5.329 1.147 1 T 2.082e+04 0.00e+00 a 0 0 0 0 >> 570 5.215 1.519 1 T 3.190e+04 0.00e+00 a 0 0 0 0 >> 571 5.211 1.406 1 T 2.095e+04 0.00e+00 a 0 0 0 0 >> 572 5.208 1.280 1 T 1.449e+04 0.00e+00 a 0 0 0 0 >> 573 5.175 1.344 1 T 2.280e+04 0.00e+00 a 0 0 0 0 >> 574 4.726 1.156 1 T 1.025e+05 0.00e+00 a 0 0 0 0 >> 575 4.568 1.152 1 T 5.242e+04 0.00e+00 a 0 0 0 0 >> 576 4.476 1.346 1 T 4.379e+05 0.00e+00 a 0 0 0 0 >> 577 4.475 1.246 1 T 8.172e+04 0.00e+00 a 0 0 0 0 >> 578 4.562 1.449 1 T 2.700e+04 0.00e+00 a 0 0 0 0 >> 579 4.370 1.157 1 T 3.375e+04 0.00e+00 a 0 0 0 0 >> 580 1.324 0.807 1 T 5.166e+04 0.00e+00 a 0 0 0 0 >> 581 1.143 0.806 1 T 5.394e+04 0.00e+00 a 0 0 0 0 >> 582 1.451 0.806 1 T 2.940e+04 0.00e+00 a 0 0 0 0 >> 583 4.360 1.699 1 T 1.951e+05 0.00e+00 a 0 0 0 0 >> 584 1.420 1.993 1 T 9.150e+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 . . 16 ppm . . . 4.7 . . 30534 1 >> 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30534 1 >> >> stop_ >> >>save_ >> ; save_