data_30536 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of gomesin at 310K ; _BMRB_accession_number 30536 _BMRB_flat_file_name bmr30536.str _Entry_type original _Submission_date 2018-11-01 _Accession_date 2018-11-01 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 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" 123 "13C chemical shifts" 57 "15N chemical shifts" 24 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 original BMRB . stop_ _Original_release_date 2018-11-09 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 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_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . atm temperature 310 . 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 TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PCA H H 7.996 0.030 1 2 1 1 PCA N N 125.135 0.400 1 3 1 1 PCA CA C 59.786 0.400 1 4 1 1 PCA CB C 28.488 0.400 1 5 1 1 PCA CG C 32.121 0.400 1 6 1 1 PCA HA H 4.479 0.030 1 7 1 1 PCA HB2 H 2.637 0.030 2 8 1 1 PCA HB3 H 2.125 0.030 2 9 1 1 PCA HG2 H 2.461 0.030 2 10 1 1 PCA HG3 H 2.461 0.030 2 11 2 2 CYS H H 8.685 0.030 1 12 2 2 CYS HA H 5.492 0.030 1 13 2 2 CYS HB2 H 3.120 0.030 2 14 2 2 CYS HB3 H 2.714 0.030 2 15 2 2 CYS CA C 56.373 0.400 1 16 2 2 CYS CB C 46.645 0.400 1 17 2 2 CYS N N 119.091 0.400 1 18 3 3 ARG H H 8.970 0.030 1 19 3 3 ARG HA H 4.675 0.030 1 20 3 3 ARG HB2 H 1.884 0.030 2 21 3 3 ARG HB3 H 1.824 0.030 2 22 3 3 ARG HG2 H 1.734 0.030 2 23 3 3 ARG HG3 H 1.628 0.030 2 24 3 3 ARG HD2 H 3.252 0.030 2 25 3 3 ARG HD3 H 3.252 0.030 2 26 3 3 ARG HE H 7.185 0.030 1 27 3 3 ARG CB C 33.488 0.400 1 28 3 3 ARG CG C 27.004 0.400 1 29 3 3 ARG CD C 43.676 0.400 1 30 3 3 ARG N N 122.076 0.400 1 31 4 4 ARG H H 8.645 0.030 1 32 4 4 ARG HA H 5.055 0.030 1 33 4 4 ARG HB2 H 1.790 0.030 2 34 4 4 ARG HB3 H 1.663 0.030 2 35 4 4 ARG HG2 H 1.498 0.030 2 36 4 4 ARG HG3 H 1.498 0.030 2 37 4 4 ARG HD2 H 3.119 0.030 2 38 4 4 ARG HD3 H 3.119 0.030 2 39 4 4 ARG HE H 7.125 0.030 1 40 4 4 ARG CA C 55.348 0.400 1 41 4 4 ARG CB C 31.755 0.400 1 42 4 4 ARG CG C 27.627 0.400 1 43 4 4 ARG CD C 43.795 0.400 1 44 4 4 ARG N N 123.951 0.400 1 45 4 4 ARG NE N 84.878 0.400 1 46 5 5 LEU H H 9.065 0.030 1 47 5 5 LEU HA H 4.766 0.030 1 48 5 5 LEU HB2 H 1.653 0.030 2 49 5 5 LEU HB3 H 1.651 0.030 2 50 5 5 LEU HG H 1.571 0.030 1 51 5 5 LEU HD1 H 0.869 0.030 2 52 5 5 LEU HD2 H 0.862 0.030 2 53 5 5 LEU CA C 54.251 0.400 1 54 5 5 LEU CB C 44.467 0.400 1 55 5 5 LEU CG C 27.329 0.400 1 56 5 5 LEU CD1 C 24.910 0.400 2 57 5 5 LEU CD2 C 24.398 0.400 2 58 5 5 LEU N N 129.146 0.400 1 59 6 6 CYS H H 8.811 0.030 1 60 6 6 CYS HA H 5.468 0.030 1 61 6 6 CYS HB2 H 3.045 0.030 2 62 6 6 CYS HB3 H 2.806 0.030 2 63 6 6 CYS CA C 55.725 0.400 1 64 6 6 CYS CB C 47.922 0.400 1 65 6 6 CYS N N 122.560 0.400 1 66 7 7 TYR H H 8.737 0.030 1 67 7 7 TYR HA H 4.662 0.030 1 68 7 7 TYR HB2 H 3.028 0.030 2 69 7 7 TYR HB3 H 3.028 0.030 2 70 7 7 TYR HD1 H 7.197 0.030 1 71 7 7 TYR HD2 H 7.197 0.030 1 72 7 7 TYR HE1 H 6.858 0.030 1 73 7 7 TYR HE2 H 6.858 0.030 1 74 7 7 TYR CB C 39.707 0.400 1 75 7 7 TYR CD1 C 133.463 0.400 3 76 7 7 TYR CE2 C 118.254 0.400 3 77 7 7 TYR N N 124.126 0.400 1 78 8 8 LYS H H 8.977 0.030 1 79 8 8 LYS HA H 3.694 0.030 1 80 8 8 LYS HB2 H 1.800 0.030 2 81 8 8 LYS HB3 H 1.800 0.030 2 82 8 8 LYS HG2 H 0.997 0.030 2 83 8 8 LYS HG3 H 1.090 0.030 2 84 8 8 LYS HD2 H 1.617 0.030 2 85 8 8 LYS HD3 H 1.617 0.030 2 86 8 8 LYS HE2 H 2.968 0.030 2 87 8 8 LYS HE3 H 2.968 0.030 2 88 8 8 LYS HZ H 7.512 0.030 1 89 8 8 LYS CA C 58.475 0.400 1 90 8 8 LYS CB C 30.192 0.400 1 91 8 8 LYS CG C 25.182 0.400 1 92 8 8 LYS CD C 29.325 0.400 1 93 8 8 LYS CE C 42.300 0.400 1 94 8 8 LYS N N 125.024 0.400 1 95 9 9 GLN H H 8.410 0.030 1 96 9 9 GLN HA H 4.080 0.030 1 97 9 9 GLN HB2 H 2.343 0.030 2 98 9 9 GLN HB3 H 2.244 0.030 2 99 9 9 GLN HG2 H 2.344 0.030 2 100 9 9 GLN HG3 H 2.344 0.030 2 101 9 9 GLN HE21 H 7.498 0.030 2 102 9 9 GLN HE22 H 6.819 0.030 2 103 9 9 GLN CA C 57.324 0.400 1 104 9 9 GLN CB C 27.993 0.400 1 105 9 9 GLN CG C 34.748 0.400 1 106 9 9 GLN N N 113.478 0.400 1 107 9 9 GLN NE2 N 111.870 0.400 1 108 10 10 ARG H H 7.879 0.030 1 109 10 10 ARG HA H 4.661 0.030 1 110 10 10 ARG HB2 H 2.026 0.030 2 111 10 10 ARG HB3 H 1.904 0.030 2 112 10 10 ARG HG2 H 1.670 0.030 2 113 10 10 ARG HG3 H 1.586 0.030 2 114 10 10 ARG HD2 H 3.263 0.030 2 115 10 10 ARG HD3 H 3.263 0.030 2 116 10 10 ARG HE H 7.206 0.030 1 117 10 10 ARG CB C 31.578 0.400 1 118 10 10 ARG CG C 27.108 0.400 1 119 10 10 ARG CD C 43.557 0.400 1 120 10 10 ARG N N 120.604 0.400 1 121 10 10 ARG NE N 85.078 0.400 1 122 11 11 CYS H H 8.769 0.030 1 123 11 11 CYS HA H 5.651 0.030 1 124 11 11 CYS HB2 H 3.072 0.030 2 125 11 11 CYS HB3 H 2.567 0.030 2 126 11 11 CYS CA C 55.892 0.400 1 127 11 11 CYS CB C 47.786 0.400 1 128 11 11 CYS N N 123.285 0.400 1 129 12 12 VAL H H 8.986 0.030 1 130 12 12 VAL HA H 4.464 0.030 1 131 12 12 VAL HB H 2.092 0.030 1 132 12 12 VAL HG1 H 0.826 0.030 2 133 12 12 VAL HG2 H 0.940 0.030 2 134 12 12 VAL CA C 60.545 0.400 1 135 12 12 VAL CB C 35.618 0.400 1 136 12 12 VAL CG1 C 21.114 0.400 2 137 12 12 VAL CG2 C 20.081 0.400 2 138 12 12 VAL N N 120.980 0.400 1 139 13 13 THR H H 8.463 0.030 1 140 13 13 THR HA H 4.886 0.030 1 141 13 13 THR HB H 3.987 0.030 1 142 13 13 THR HG2 H 1.140 0.030 1 143 13 13 THR CA C 62.351 0.400 1 144 13 13 THR CB C 69.650 0.400 1 145 13 13 THR CG2 C 22.723 0.400 1 146 13 13 THR N N 120.116 0.400 1 147 14 14 TYR H H 9.085 0.030 1 148 14 14 TYR HA H 4.887 0.030 1 149 14 14 TYR HB2 H 3.008 0.030 2 150 14 14 TYR HB3 H 2.907 0.030 2 151 14 14 TYR HD1 H 7.108 0.030 1 152 14 14 TYR HD2 H 7.108 0.030 1 153 14 14 TYR HE1 H 6.815 0.030 1 154 14 14 TYR HE2 H 6.815 0.030 1 155 14 14 TYR CA C 56.869 0.400 1 156 14 14 TYR CB C 40.993 0.400 1 157 14 14 TYR CD2 C 133.202 0.400 3 158 14 14 TYR CE2 C 118.360 0.400 3 159 14 14 TYR N N 127.787 0.400 1 160 15 15 CYS H H 8.844 0.030 1 161 15 15 CYS HA H 5.221 0.030 1 162 15 15 CYS HB2 H 2.957 0.030 2 163 15 15 CYS HB3 H 2.956 0.030 2 164 15 15 CYS CA C 55.206 0.400 1 165 15 15 CYS CB C 46.195 0.400 1 166 15 15 CYS N N 124.461 0.400 1 167 16 16 ARG H H 8.060 0.030 1 168 16 16 ARG HA H 4.316 0.030 1 169 16 16 ARG HB2 H 1.815 0.030 2 170 16 16 ARG HB3 H 1.901 0.030 2 171 16 16 ARG HG2 H 1.899 0.030 2 172 16 16 ARG HG3 H 1.710 0.030 2 173 16 16 ARG HD2 H 3.254 0.030 2 174 16 16 ARG HD3 H 3.254 0.030 2 175 16 16 ARG HE H 7.177 0.030 1 176 16 16 ARG CA C 56.425 0.400 1 177 16 16 ARG CB C 31.054 0.400 1 178 16 16 ARG CG C 27.098 0.400 1 179 16 16 ARG CD C 43.471 0.400 1 180 16 16 ARG N N 122.838 0.400 1 181 16 16 ARG NE N 84.877 0.400 1 182 17 17 GLY H H 8.493 0.030 1 183 17 17 GLY HA2 H 4.011 0.030 2 184 17 17 GLY HA3 H 4.011 0.030 2 185 17 17 GLY CA C 45.233 0.400 1 186 17 17 GLY N N 111.356 0.400 1 187 18 18 ARG H H 8.254 0.030 1 188 18 18 ARG HA H 4.341 0.030 1 189 18 18 ARG HB2 H 1.892 0.030 2 190 18 18 ARG HB3 H 1.770 0.030 2 191 18 18 ARG HG2 H 1.665 0.030 2 192 18 18 ARG HG3 H 1.665 0.030 2 193 18 18 ARG HD2 H 3.225 0.030 2 194 18 18 ARG HD3 H 3.225 0.030 2 195 18 18 ARG HE H 7.175 0.030 1 196 18 18 ARG CA C 56.010 0.400 1 197 18 18 ARG CB C 31.031 0.400 1 198 18 18 ARG CG C 27.477 0.400 1 199 18 18 ARG CD C 43.418 0.400 1 200 18 18 ARG N N 121.150 0.400 1 201 18 18 ARG NE N 85.074 0.400 1 202 19 19 NH2 N N 108.030 0.400 1 203 19 19 NH2 HN1 H 7.097 0.030 1 204 19 19 NH2 HN2 H 7.656 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 30536 >> _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 4 >> _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 4.488 7.997 1 T 1.307e+05 0.00e+00 a 0 0 0 0 >> 2 4.883 9.082 1 T 8.901e+05 0.00e+00 a 0 0 0 0 >> 3 5.053 9.065 1 T 8.160e+05 0.00e+00 a 0 0 0 0 >> 4 5.213 9.080 1 T 1.999e+04 0.00e+00 a 0 0 0 0 >> 5 5.489 9.079 1 T 2.151e+04 0.00e+00 a 0 0 0 0 >> 7 3.991 9.081 1 T 2.873e+04 0.00e+00 a 0 0 0 0 >> 8 3.010 9.082 1 T 1.342e+05 0.00e+00 a 0 0 0 0 >> 9 2.906 9.083 1 T 1.506e+05 0.00e+00 a 0 0 0 0 >> 10 2.713 9.082 1 T 1.961e+04 0.00e+00 a 0 0 0 0 >> 11 2.567 9.064 1 T 1.880e+04 0.00e+00 a 0 0 0 0 >> 12 1.795 9.068 1 T 3.729e+04 0.00e+00 a 0 0 0 0 >> 13 1.655 9.065 1 T 2.218e+05 0.00e+00 a 0 0 0 0 >> 14 1.500 9.066 1 T 7.478e+04 0.00e+00 a 0 0 0 0 >> 15 2.093 9.065 1 T 1.297e+04 0.00e+00 a 0 0 0 0 >> 16 1.141 9.082 1 T 1.256e+05 0.00e+00 a 0 0 0 0 >> 17 0.937 9.069 1 T 2.760e+04 0.00e+00 a 0 0 0 0 >> 18 0.863 9.069 1 T 2.462e+04 0.00e+00 a 0 0 0 0 >> 19 5.667 9.067 1 T 2.734e+04 0.00e+00 a 0 0 0 0 >> 20 7.110 9.080 1 T 4.680e+04 0.00e+00 a 0 0 0 0 >> 21 9.067 5.052 1 T 8.528e+04 0.00e+00 a 0 0 0 0 >> 22 9.082 3.985 1 T 2.795e+04 0.00e+00 a 0 0 0 0 >> 23 9.085 3.004 1 T 1.125e+05 0.00e+00 a 0 0 0 0 >> 24 9.085 2.909 1 T 1.174e+05 0.00e+00 a 0 0 0 0 >> 25 9.085 2.729 1 T 1.348e+04 0.00e+00 a 0 0 0 0 >> 26 9.073 3.111 1 T 1.238e+04 0.00e+00 a 0 0 0 0 >> 27 9.069 1.779 1 T 2.689e+04 0.00e+00 a 0 0 0 0 >> 28 9.066 1.652 1 T 1.750e+05 0.00e+00 a 0 0 0 0 >> 29 9.067 1.572 1 T 3.066e+04 0.00e+00 a 0 0 0 0 >> 30 9.068 1.499 1 T 4.460e+04 0.00e+00 a 0 0 0 0 >> 31 9.084 1.140 1 T 1.086e+05 0.00e+00 a 0 0 0 0 >> 32 9.069 0.940 1 T 3.238e+04 0.00e+00 a 0 0 0 0 >> 34 7.109 3.002 1 T 1.334e+05 0.00e+00 a 0 0 0 0 >> 35 7.109 2.910 1 T 1.469e+05 0.00e+00 a 0 0 0 0 >> 36 4.883 3.007 1 T 2.281e+05 0.00e+00 a 0 0 0 0 >> 37 4.888 2.903 1 T 1.387e+05 0.00e+00 a 0 0 0 0 >> 38 5.053 1.781 1 T 7.804e+04 0.00e+00 a 0 0 0 0 >> 39 5.053 1.500 1 T 1.028e+05 0.00e+00 a 0 0 0 0 >> 40 5.051 1.659 1 T 8.769e+04 0.00e+00 a 0 0 0 0 >> 41 4.884 1.652 1 T 1.435e+04 0.00e+00 a 0 0 0 0 >> 42 4.885 1.496 1 T 1.692e+04 0.00e+00 a 0 0 0 0 >> 43 5.047 1.140 1 T 3.701e+04 0.00e+00 a 0 0 0 0 >> 44 4.883 1.140 1 T 2.257e+05 0.00e+00 a 0 0 0 0 >> 45 4.886 0.939 1 T 1.712e+04 0.00e+00 a 0 0 0 0 >> 46 4.898 0.822 1 T 1.473e+04 0.00e+00 a 0 0 0 0 >> 47 5.059 3.116 1 T 3.136e+04 0.00e+00 a 0 0 0 0 >> 48 0.870 3.008 1 T 2.783e+04 0.00e+00 a 0 0 0 0 >> 49 0.870 2.907 1 T 2.529e+04 0.00e+00 a 0 0 0 0 >> 50 1.499 5.057 1 T 1.932e+04 0.00e+00 a 0 0 0 0 >> 51 4.742 9.061 1 T 8.917e+04 0.00e+00 a 0 0 0 0 >> 52 0.465 8.973 1 T 1.291e+04 0.00e+00 a 0 0 0 0 >> 53 0.833 8.984 1 T 3.310e+04 0.00e+00 a 0 0 0 0 >> 54 0.942 8.986 1 T 1.007e+05 0.00e+00 a 0 0 0 0 >> 55 0.998 8.977 1 T 6.006e+04 0.00e+00 a 0 0 0 0 >> 56 1.092 8.970 1 T 5.398e+04 0.00e+00 a 0 0 0 0 >> 57 1.136 8.969 1 T 6.594e+04 0.00e+00 a 0 0 0 0 >> 58 1.497 8.987 1 T 2.194e+04 0.00e+00 a 0 0 0 0 >> 59 1.620 8.977 1 T 4.458e+04 0.00e+00 a 0 0 0 0 >> 60 1.629 8.970 1 T 4.458e+04 0.00e+00 a 0 0 0 0 >> 61 1.734 8.969 1 T 5.397e+04 0.00e+00 a 0 0 0 0 >> 62 1.804 8.976 1 T 1.924e+05 0.00e+00 a 0 0 0 0 >> 63 1.824 8.970 1 T 1.735e+05 0.00e+00 a 0 0 0 0 >> 64 1.883 8.969 1 T 6.887e+04 0.00e+00 a 0 0 0 0 >> 65 2.093 8.985 1 T 8.156e+04 0.00e+00 a 0 0 0 0 >> 66 2.715 8.969 1 T 1.539e+05 0.00e+00 a 0 0 0 0 >> 67 2.570 8.985 1 T 1.222e+05 0.00e+00 a 0 0 0 0 >> 68 2.910 8.970 1 T 2.559e+04 0.00e+00 a 0 0 0 0 >> 69 3.695 8.975 1 T 5.011e+05 0.00e+00 a 0 0 0 0 >> 70 2.962 8.976 1 T 2.994e+04 0.00e+00 a 0 0 0 0 >> 71 3.034 8.976 1 T 1.584e+05 0.00e+00 a 0 0 0 0 >> 72 3.125 8.969 1 T 5.638e+04 0.00e+00 a 0 0 0 0 >> 73 3.254 8.973 1 T 1.228e+04 0.00e+00 a 0 0 0 0 >> 74 4.466 8.987 1 T 8.851e+04 0.00e+00 a 0 0 0 0 >> 75 4.672 8.974 1 T 2.545e+05 0.00e+00 a 0 0 0 0 >> 76 4.756 8.981 1 T 2.475e+04 0.00e+00 a 0 0 0 0 >> 77 4.886 8.971 1 T 3.115e+04 0.00e+00 a 0 0 0 0 >> 78 5.050 8.977 1 T 2.465e+04 0.00e+00 a 0 0 0 0 >> 79 5.219 8.968 1 T 8.947e+04 0.00e+00 a 0 0 0 0 >> 80 5.491 8.970 1 T 8.281e+05 0.00e+00 a 0 0 0 0 >> 81 5.652 8.985 1 T 8.508e+05 0.00e+00 a 0 0 0 0 >> 82 7.206 8.977 1 T 2.042e+04 0.00e+00 a 0 0 0 0 >> 83 8.405 8.973 1 T 2.632e+04 0.00e+00 a 0 0 0 0 >> 84 8.987 5.650 1 T 5.000e+05 0.00e+00 a 0 0 0 0 >> 85 8.971 5.489 1 T 4.245e+05 0.00e+00 a 0 0 0 0 >> 86 8.969 5.217 1 T 2.294e+04 0.00e+00 a 0 0 0 0 >> 87 8.988 4.445 1 T 2.064e+04 0.00e+00 a 0 0 0 0 >> 88 8.978 3.694 1 T 4.311e+05 0.00e+00 a 0 0 0 0 >> 89 8.970 2.724 1 T 7.884e+04 0.00e+00 a 0 0 0 0 >> 90 8.970 2.702 1 T 7.429e+04 0.00e+00 a 0 0 0 0 >> 91 8.987 2.561 1 T 6.247e+04 0.00e+00 a 0 0 0 0 >> 92 8.986 2.580 1 T 5.936e+04 0.00e+00 a 0 0 0 0 >> 93 8.985 2.092 1 T 4.992e+04 0.00e+00 a 0 0 0 0 >> 94 8.970 1.876 1 T 4.294e+04 0.00e+00 a 0 0 0 0 >> 95 8.968 1.138 1 T 5.031e+04 0.00e+00 a 0 0 0 0 >> 96 8.988 0.941 1 T 7.806e+04 0.00e+00 a 0 0 0 0 >> 97 8.977 0.995 1 T 2.935e+04 0.00e+00 a 0 0 0 0 >> 98 8.979 1.087 1 T 2.662e+04 0.00e+00 a 0 0 0 0 >> 99 8.981 1.646 1 T 4.578e+04 0.00e+00 a 0 0 0 0 >> 100 8.969 1.733 1 T 2.989e+04 0.00e+00 a 0 0 0 0 >> 101 8.976 1.806 1 T 1.047e+05 0.00e+00 a 0 0 0 0 >> 102 8.065 8.848 1 T 2.312e+04 0.00e+00 a 0 0 0 0 >> 103 7.111 8.844 1 T 1.860e+04 0.00e+00 a 0 0 0 0 >> 104 5.221 8.848 1 T 6.749e+04 0.00e+00 a 0 0 0 0 >> 105 4.884 8.843 1 T 7.488e+05 0.00e+00 a 0 0 0 0 >> 106 5.470 8.815 1 T 9.105e+04 0.00e+00 a 0 0 0 0 >> 107 2.955 8.843 1 T 3.146e+05 0.00e+00 a 0 0 0 0 >> 108 2.806 8.809 1 T 5.788e+04 0.00e+00 a 0 0 0 0 >> 109 3.052 8.809 1 T 2.243e+05 0.00e+00 a 0 0 0 0 >> 110 1.646 8.809 1 T 6.892e+04 0.00e+00 a 0 0 0 0 >> 111 1.143 8.843 1 T 1.481e+04 0.00e+00 a 0 0 0 0 >> 112 0.872 8.811 1 T 2.714e+04 0.00e+00 a 0 0 0 0 >> 113 2.033 8.761 1 T 3.593e+04 0.00e+00 a 0 0 0 0 >> 114 1.911 8.764 1 T 3.828e+04 0.00e+00 a 0 0 0 0 >> 115 1.594 8.766 1 T 1.509e+04 0.00e+00 a 0 0 0 0 >> 116 1.665 8.765 1 T 1.685e+04 0.00e+00 a 0 0 0 0 >> 117 4.744 8.809 1 T 7.269e+05 0.00e+00 a 0 0 0 0 >> 118 8.840 5.193 1 T 2.852e+04 0.00e+00 a 0 0 0 0 >> 119 8.806 2.816 1 T 8.513e+04 0.00e+00 a 0 0 0 0 >> 120 8.807 1.654 1 T 6.000e+04 0.00e+00 a 0 0 0 0 >> 121 8.842 1.143 1 T 1.500e+04 0.00e+00 a 0 0 0 0 >> 122 3.695 8.409 1 T 1.425e+05 0.00e+00 a 0 0 0 0 >> 123 3.687 7.878 1 T 1.685e+04 0.00e+00 a 0 0 0 0 >> 124 8.059 5.218 1 T 1.513e+05 0.00e+00 a 0 0 0 0 >> 125 8.808 5.470 1 T 3.989e+05 0.00e+00 a 0 0 0 0 >> 126 5.220 5.493 1 T 3.091e+05 0.00e+00 a 0 0 0 0 >> 127 5.652 5.467 1 T 3.690e+05 0.00e+00 a 0 0 0 0 >> 128 2.714 5.217 1 T 1.339e+04 0.00e+00 a 0 0 0 0 >> 129 1.653 5.468 1 T 1.227e+04 0.00e+00 a 0 0 0 0 >> 130 2.570 5.465 1 T 1.978e+04 0.00e+00 a 0 0 0 0 >> 131 2.804 5.464 1 T 1.337e+05 0.00e+00 a 0 0 0 0 >> 132 1.799 3.695 1 T 2.387e+05 0.00e+00 a 0 0 0 0 >> 133 1.095 3.692 1 T 7.414e+04 0.00e+00 a 0 0 0 0 >> 134 0.996 3.696 1 T 2.297e+04 0.00e+00 a 0 0 0 0 >> 135 5.468 2.818 1 T 1.709e+05 0.00e+00 a 0 0 0 0 >> 136 5.466 2.559 1 T 2.089e+04 0.00e+00 a 0 0 0 0 >> 137 5.470 2.792 1 T 1.264e+05 0.00e+00 a 0 0 0 0 >> 138 5.468 3.030 1 T 8.484e+04 0.00e+00 a 0 0 0 0 >> 139 5.220 2.959 1 T 3.464e+05 0.00e+00 a 0 0 0 0 >> 140 5.220 2.702 1 T 2.382e+04 0.00e+00 a 0 0 0 0 >> 141 5.220 2.726 1 T 2.562e+04 0.00e+00 a 0 0 0 0 >> 142 5.470 3.072 1 T 4.760e+04 0.00e+00 a 0 0 0 0 >> 143 5.486 1.142 1 T 2.201e+04 0.00e+00 a 0 0 0 0 >> 144 5.216 1.139 1 T 1.287e+04 0.00e+00 a 0 0 0 0 >> 145 4.468 0.828 1 T 6.265e+04 0.00e+00 a 0 0 0 0 >> 146 4.462 0.939 1 T 4.675e+04 0.00e+00 a 0 0 0 0 >> 147 4.467 1.136 1 T 1.710e+04 0.00e+00 a 0 0 0 0 >> 148 4.686 1.812 1 T 2.423e+04 0.00e+00 a 0 0 0 0 >> 149 4.673 1.895 1 T 3.995e+04 0.00e+00 a 0 0 0 0 >> 150 4.668 2.020 1 T 2.251e+04 0.00e+00 a 0 0 0 0 >> 151 4.669 3.023 1 T 7.706e+04 0.00e+00 a 0 0 0 0 >> 152 4.486 2.639 1 T 6.707e+04 0.00e+00 a 0 0 0 0 >> 153 4.482 2.468 1 T 3.535e+04 0.00e+00 a 0 0 0 0 >> 154 4.466 2.095 1 T 1.175e+05 0.00e+00 a 0 0 0 0 >> 155 3.695 1.798 1 T 1.594e+05 0.00e+00 a 0 0 0 0 >> 156 3.694 1.092 1 T 4.114e+04 0.00e+00 a 0 0 0 0 >> 157 3.695 1.000 1 T 2.391e+04 0.00e+00 a 0 0 0 0 >> 158 0.860 3.248 1 T 1.941e+04 0.00e+00 a 0 0 0 0 >> 159 1.611 3.256 1 T 1.004e+05 0.00e+00 a 0 0 0 0 >> 160 1.727 3.255 1 T 7.276e+04 0.00e+00 a 0 0 0 0 >> 161 5.652 8.773 1 T 1.390e+05 0.00e+00 a 0 0 0 0 >> 162 5.652 8.743 1 T 9.581e+04 0.00e+00 a 0 0 0 0 >> 163 5.468 8.738 1 T 7.902e+05 0.00e+00 a 0 0 0 0 >> 164 5.495 8.686 1 T 1.224e+05 0.00e+00 a 0 0 0 0 >> 165 5.221 8.689 1 T 1.929e+04 0.00e+00 a 0 0 0 0 >> 166 4.669 8.767 1 T 3.402e+05 0.00e+00 a 0 0 0 0 >> 167 4.662 8.736 1 T 1.087e+05 0.00e+00 a 0 0 0 0 >> 168 4.488 8.685 1 T 3.132e+05 0.00e+00 a 0 0 0 0 >> 169 4.677 8.644 1 T 2.079e+05 0.00e+00 a 0 0 0 0 >> 170 3.251 8.645 1 T 1.270e+04 0.00e+00 a 0 0 0 0 >> 171 3.121 8.685 1 T 2.217e+05 0.00e+00 a 0 0 0 0 >> 172 2.716 8.683 1 T 5.903e+04 0.00e+00 a 0 0 0 0 >> 173 2.650 8.682 1 T 2.644e+04 0.00e+00 a 0 0 0 0 >> 174 2.805 8.738 1 T 1.030e+05 0.00e+00 a 0 0 0 0 >> 175 3.033 8.740 1 T 2.589e+05 0.00e+00 a 0 0 0 0 >> 176 3.071 8.767 1 T 2.298e+05 0.00e+00 a 0 0 0 0 >> 177 2.571 8.769 1 T 6.149e+04 0.00e+00 a 0 0 0 0 >> 178 2.122 8.684 1 T 3.220e+04 0.00e+00 a 0 0 0 0 >> 179 1.503 8.644 1 T 3.698e+04 0.00e+00 a 0 0 0 0 >> 180 1.798 8.644 1 T 2.626e+05 0.00e+00 a 0 0 0 0 >> 181 1.661 8.644 1 T 1.795e+05 0.00e+00 a 0 0 0 0 >> 182 1.878 8.644 1 T 1.039e+05 0.00e+00 a 0 0 0 0 >> 183 5.055 8.647 1 T 1.135e+05 0.00e+00 a 0 0 0 0 >> 184 7.880 8.739 1 T 1.041e+05 0.00e+00 a 0 0 0 0 >> 185 7.204 8.738 1 T 2.820e+04 0.00e+00 a 0 0 0 0 >> 186 8.644 5.031 1 T 2.307e+04 0.00e+00 a 0 0 0 0 >> 187 8.678 5.487 1 T 9.003e+04 0.00e+00 a 0 0 0 0 >> 188 8.763 5.642 1 T 1.385e+05 0.00e+00 a 0 0 0 0 >> 189 8.740 5.468 1 T 3.989e+05 0.00e+00 a 0 0 0 0 >> 190 8.683 2.724 1 T 2.864e+04 0.00e+00 a 0 0 0 0 >> 191 8.684 2.701 1 T 2.870e+04 0.00e+00 a 0 0 0 0 >> 192 8.682 2.644 1 T 1.374e+04 0.00e+00 a 0 0 0 0 >> 193 8.770 2.557 1 T 4.844e+04 0.00e+00 a 0 0 0 0 >> 194 8.684 2.116 1 T 1.773e+04 0.00e+00 a 0 0 0 0 >> 195 8.761 2.019 1 T 2.775e+04 0.00e+00 a 0 0 0 0 >> 196 8.766 1.906 1 T 2.728e+04 0.00e+00 a 0 0 0 0 >> 197 8.645 1.505 1 T 5.265e+04 0.00e+00 a 0 0 0 0 >> 198 8.652 1.137 1 T 1.333e+04 0.00e+00 a 0 0 0 0 >> 199 8.761 0.933 1 T 1.508e+04 0.00e+00 a 0 0 0 0 >> 200 8.635 0.933 1 T 1.181e+04 0.00e+00 a 0 0 0 0 >> 201 4.675 7.875 1 T 6.487e+04 0.00e+00 a 0 0 0 0 >> 202 2.572 7.126 1 T 1.549e+04 0.00e+00 a 0 0 0 0 >> 203 2.569 5.646 1 T 1.308e+05 0.00e+00 a 0 0 0 0 >> 204 3.072 5.640 1 T 1.360e+05 0.00e+00 a 0 0 0 0 >> 205 2.570 3.077 1 T 8.824e+05 0.00e+00 a 0 0 0 0 >> 206 2.715 3.121 1 T 8.402e+05 0.00e+00 a 0 0 0 0 >> 207 3.125 2.715 1 T 7.937e+05 0.00e+00 a 0 0 0 0 >> 209 3.078 2.570 1 T 1.047e+06 0.00e+00 a 0 0 0 0 >> 210 3.116 1.496 1 T 2.802e+05 0.00e+00 a 0 0 0 0 >> 211 2.715 1.140 1 T 2.786e+05 0.00e+00 a 0 0 0 0 >> 212 3.114 1.141 1 T 9.747e+04 0.00e+00 a 0 0 0 0 >> 213 3.049 2.816 1 T 1.787e+06 0.00e+00 a 0 0 0 0 >> 214 5.467 5.652 1 T 3.913e+05 0.00e+00 a 0 0 0 0 >> 215 5.493 5.218 1 T 1.760e+05 0.00e+00 a 0 0 0 0 >> 216 5.651 3.089 1 T 8.891e+04 0.00e+00 a 0 0 0 0 >> 217 5.649 2.817 1 T 2.868e+04 0.00e+00 a 0 0 0 0 >> 218 5.652 2.581 1 T 1.171e+05 0.00e+00 a 0 0 0 0 >> 219 5.651 2.560 1 T 1.179e+05 0.00e+00 a 0 0 0 0 >> 220 5.494 2.713 1 T 1.418e+05 0.00e+00 a 0 0 0 0 >> 222 6.324 3.119 1 T 1.567e+04 0.00e+00 a 0 0 0 0 >> 223 6.419 3.025 1 T 1.275e+04 0.00e+00 a 0 0 0 0 >> 224 6.845 3.020 1 T 1.695e+04 0.00e+00 a 0 0 0 0 >> 225 7.127 3.116 1 T 5.350e+04 0.00e+00 a 0 0 0 0 >> 226 7.199 3.026 1 T 3.300e+05 0.00e+00 a 0 0 0 0 >> 227 7.882 3.027 1 T 2.252e+04 0.00e+00 a 0 0 0 0 >> 228 5.641 0.934 1 T 2.039e+04 0.00e+00 a 0 0 0 0 >> 229 1.790 3.119 1 T 5.324e+04 0.00e+00 a 0 0 0 0 >> 230 1.665 3.118 1 T 6.883e+04 0.00e+00 a 0 0 0 0 >> 231 1.499 3.117 1 T 3.093e+05 0.00e+00 a 0 0 0 0 >> 232 1.144 3.120 1 T 4.822e+04 0.00e+00 a 0 0 0 0 >> 233 1.136 2.713 1 T 1.388e+05 0.00e+00 a 0 0 0 0 >> 234 1.505 2.568 1 T 8.019e+04 0.00e+00 a 0 0 0 0 >> 235 4.016 8.493 1 T 3.081e+05 0.00e+00 a 0 0 0 0 >> 236 4.318 8.493 1 T 2.703e+05 0.00e+00 a 0 0 0 0 >> 237 4.465 8.462 1 T 7.837e+05 0.00e+00 a 0 0 0 0 >> 238 4.884 8.465 1 T 1.235e+05 0.00e+00 a 0 0 0 0 >> 239 4.083 8.409 1 T 3.062e+05 0.00e+00 a 0 0 0 0 >> 240 2.344 8.409 1 T 1.252e+05 0.00e+00 a 0 0 0 0 >> 241 2.244 8.409 1 T 9.065e+04 0.00e+00 a 0 0 0 0 >> 242 1.141 8.462 1 T 4.803e+04 0.00e+00 a 0 0 0 0 >> 243 0.944 8.463 1 T 4.068e+04 0.00e+00 a 0 0 0 0 >> 244 0.829 8.461 1 T 5.209e+04 0.00e+00 a 0 0 0 0 >> 245 1.090 8.408 1 T 1.278e+04 0.00e+00 a 0 0 0 0 >> 246 1.024 8.407 1 T 1.211e+04 0.00e+00 a 0 0 0 0 >> 247 1.800 8.409 1 T 4.447e+05 0.00e+00 a 0 0 0 0 >> 248 2.094 8.462 1 T 1.387e+05 0.00e+00 a 0 0 0 0 >> 249 3.032 8.410 1 T 4.023e+04 0.00e+00 a 0 0 0 0 >> 250 2.969 8.491 1 T 2.820e+04 0.00e+00 a 0 0 0 0 >> 251 3.070 8.460 1 T 2.359e+04 0.00e+00 a 0 0 0 0 >> 252 1.903 8.493 1 T 2.352e+04 0.00e+00 a 0 0 0 0 >> 253 1.816 8.493 1 T 1.687e+04 0.00e+00 a 0 0 0 0 >> 254 1.903 8.411 1 T 2.048e+04 0.00e+00 a 0 0 0 0 >> 255 5.056 8.462 1 T 1.592e+04 0.00e+00 a 0 0 0 0 >> 256 7.882 8.409 1 T 2.105e+05 0.00e+00 a 0 0 0 0 >> 258 8.494 4.314 1 T 3.911e+04 0.00e+00 a 0 0 0 0 >> 259 8.467 4.460 1 T 1.954e+04 0.00e+00 a 0 0 0 0 >> 260 8.411 4.080 1 T 1.547e+05 0.00e+00 a 0 0 0 0 >> 261 8.494 4.011 1 T 2.818e+05 0.00e+00 a 0 0 0 0 >> 262 8.462 3.986 1 T 2.371e+05 0.00e+00 a 0 0 0 0 >> 263 8.411 3.693 1 T 1.144e+05 0.00e+00 a 0 0 0 0 >> 264 8.414 3.033 1 T 2.490e+04 0.00e+00 a 0 0 0 0 >> 265 8.496 2.962 1 T 1.721e+04 0.00e+00 a 0 0 0 0 >> 266 8.464 2.093 1 T 9.058e+04 0.00e+00 a 0 0 0 0 >> 267 8.413 2.343 1 T 1.348e+05 0.00e+00 a 0 0 0 0 >> 268 8.412 2.243 1 T 5.049e+04 0.00e+00 a 0 0 0 0 >> 269 8.412 1.799 1 T 2.599e+05 0.00e+00 a 0 0 0 0 >> 270 8.490 1.718 1 T 1.195e+04 0.00e+00 a 0 0 0 0 >> 271 8.462 0.829 1 T 4.329e+04 0.00e+00 a 0 0 0 0 >> 272 8.481 0.942 1 T 4.814e+04 0.00e+00 a 0 0 0 0 >> 273 8.465 1.141 1 T 4.992e+04 0.00e+00 a 0 0 0 0 >> 274 4.082 7.878 1 T 6.832e+04 0.00e+00 a 0 0 0 0 >> 275 4.014 8.253 1 T 5.784e+04 0.00e+00 a 0 0 0 0 >> 276 1.141 3.982 1 T 3.710e+05 0.00e+00 a 0 0 0 0 >> 277 4.084 2.346 1 T 3.397e+05 0.00e+00 a 0 0 0 0 >> 278 4.080 2.246 1 T 1.068e+05 0.00e+00 a 0 0 0 0 >> 279 4.073 2.813 1 T 1.951e+04 0.00e+00 a 0 0 0 0 >> 280 3.987 1.144 1 T 4.251e+05 0.00e+00 a 0 0 0 0 >> 281 2.345 4.083 1 T 1.954e+05 0.00e+00 a 0 0 0 0 >> 282 2.246 4.078 1 T 9.688e+04 0.00e+00 a 0 0 0 0 >> 283 7.880 4.080 1 T 2.854e+04 0.00e+00 a 0 0 0 0 >> 284 1.902 8.059 1 T 8.751e+04 0.00e+00 a 0 0 0 0 >> 285 1.812 8.059 1 T 1.128e+05 0.00e+00 a 0 0 0 0 >> 286 1.722 8.058 1 T 2.142e+04 0.00e+00 a 0 0 0 0 >> 287 2.645 7.998 1 T 1.286e+04 0.00e+00 a 0 0 0 0 >> 288 2.462 7.997 1 T 1.450e+04 0.00e+00 a 0 0 0 0 >> 289 2.116 7.993 1 T 1.204e+04 0.00e+00 a 0 0 0 0 >> 290 1.914 7.999 1 T 1.494e+04 0.00e+00 a 0 0 0 0 >> 291 1.859 8.001 1 T 1.270e+04 0.00e+00 a 0 0 0 0 >> 292 1.814 7.998 1 T 1.335e+04 0.00e+00 a 0 0 0 0 >> 293 2.961 8.059 1 T 1.266e+05 0.00e+00 a 0 0 0 0 >> 294 4.318 8.056 1 T 1.046e+05 0.00e+00 a 0 0 0 0 >> 295 5.221 8.059 1 T 5.302e+05 0.00e+00 a 0 0 0 0 >> 296 4.685 7.995 1 T 1.350e+04 0.00e+00 a 0 0 0 0 >> 297 2.345 7.879 1 T 3.348e+04 0.00e+00 a 0 0 0 0 >> 298 2.244 7.878 1 T 2.997e+04 0.00e+00 a 0 0 0 0 >> 299 2.028 7.878 1 T 1.177e+05 0.00e+00 a 0 0 0 0 >> 300 1.905 7.878 1 T 1.292e+05 0.00e+00 a 0 0 0 0 >> 301 1.800 7.878 1 T 4.613e+04 0.00e+00 a 0 0 0 0 >> 302 1.666 7.878 1 T 2.632e+04 0.00e+00 a 0 0 0 0 >> 303 1.590 7.878 1 T 2.753e+04 0.00e+00 a 0 0 0 0 >> 304 3.028 7.877 1 T 3.783e+04 0.00e+00 a 0 0 0 0 >> 305 2.807 7.878 1 T 2.150e+04 0.00e+00 a 0 0 0 0 >> 306 5.476 7.877 1 T 1.989e+04 0.00e+00 a 0 0 0 0 >> 307 5.492 8.059 1 T 6.673e+04 0.00e+00 a 0 0 0 0 >> 308 1.812 8.256 1 T 9.828e+03 0.00e+00 a 0 0 0 0 >> 309 8.060 5.493 1 T 3.132e+04 0.00e+00 a 0 0 0 0 >> 310 8.256 4.357 1 T 2.800e+04 0.00e+00 a 0 0 0 0 >> 311 8.059 4.340 1 T 1.446e+04 0.00e+00 a 0 0 0 0 >> 312 8.261 4.012 1 T 3.600e+04 0.00e+00 a 0 0 0 0 >> 313 7.881 3.689 1 T 1.058e+04 0.00e+00 a 0 0 0 0 >> 314 8.059 2.957 1 T 1.065e+05 0.00e+00 a 0 0 0 0 >> 315 7.883 2.245 1 T 1.477e+04 0.00e+00 a 0 0 0 0 >> 316 7.880 2.022 1 T 6.320e+04 0.00e+00 a 0 0 0 0 >> 317 7.880 1.907 1 T 5.928e+04 0.00e+00 a 0 0 0 0 >> 318 7.880 1.796 1 T 2.086e+04 0.00e+00 a 0 0 0 0 >> 319 7.876 2.342 1 T 2.604e+04 0.00e+00 a 0 0 0 0 >> 320 8.060 1.897 1 T 5.475e+04 0.00e+00 a 0 0 0 0 >> 321 8.061 1.713 1 T 3.056e+04 0.00e+00 a 0 0 0 0 >> 322 7.868 1.666 1 T 1.784e+04 0.00e+00 a 0 0 0 0 >> 323 7.874 1.592 1 T 1.839e+04 0.00e+00 a 0 0 0 0 >> 324 2.088 7.101 1 T 1.260e+04 0.00e+00 a 0 0 0 0 >> 325 0.855 6.813 1 T 2.656e+04 0.00e+00 a 0 0 0 0 >> 326 1.663 6.812 1 T 5.536e+04 0.00e+00 a 0 0 0 0 >> 327 1.802 6.815 1 T 2.116e+04 0.00e+00 a 0 0 0 0 >> 328 2.099 6.812 1 T 4.039e+04 0.00e+00 a 0 0 0 0 >> 329 2.916 6.815 1 T 3.164e+04 0.00e+00 a 0 0 0 0 >> 330 3.018 6.814 1 T 2.625e+04 0.00e+00 a 0 0 0 0 >> 331 6.819 1.650 1 T 1.856e+04 0.00e+00 a 0 0 0 0 >> 332 6.812 2.091 1 T 1.491e+04 0.00e+00 a 0 0 0 0 >> 333 7.102 2.349 1 T 1.476e+04 0.00e+00 a 0 0 0 0 >> 334 7.107 1.649 1 T 1.722e+04 0.00e+00 a 0 0 0 0 >> 335 6.825 0.945 1 T 1.498e+04 0.00e+00 a 0 0 0 0 >> 336 6.818 0.872 1 T 1.798e+04 0.00e+00 a 0 0 0 0 >> 337 2.338 7.104 1 T 2.252e+04 0.00e+00 a 0 0 0 0 >> 338 4.307 6.811 1 T 1.649e+04 0.00e+00 a 0 0 0 0 >> 339 3.292 6.811 1 T 1.264e+04 0.00e+00 a 0 0 0 0 >> 340 3.238 6.814 1 T 1.331e+04 0.00e+00 a 0 0 0 0 >> 341 3.682 7.195 1 T 1.248e+04 0.00e+00 a 0 0 0 0 >> 342 3.272 7.106 1 T 1.441e+04 0.00e+00 a 0 0 0 0 >> 343 4.886 7.108 1 T 1.091e+05 0.00e+00 a 0 0 0 0 >> 344 1.805 7.201 1 T 3.154e+04 0.00e+00 a 0 0 0 0 >> 345 2.247 7.191 1 T 2.425e+04 0.00e+00 a 0 0 0 0 >> 346 3.029 7.197 1 T 5.051e+05 0.00e+00 a 0 0 0 0 >> 347 3.011 7.108 1 T 2.462e+05 0.00e+00 a 0 0 0 0 >> 348 2.907 7.108 1 T 2.556e+05 0.00e+00 a 0 0 0 0 >> 349 3.023 6.854 1 T 4.611e+04 0.00e+00 a 0 0 0 0 >> 350 2.588 6.850 1 T 1.542e+04 0.00e+00 a 0 0 0 0 >> 351 2.669 6.812 1 T 1.456e+04 0.00e+00 a 0 0 0 0 >> 352 2.618 6.812 1 T 1.889e+04 0.00e+00 a 0 0 0 0 >> 353 0.954 6.847 1 T 2.013e+04 0.00e+00 a 0 0 0 0 >> 354 1.627 6.845 1 T 3.920e+04 0.00e+00 a 0 0 0 0 >> 355 1.805 6.841 1 T 1.619e+04 0.00e+00 a 0 0 0 0 >> 356 0.862 7.108 1 T 4.913e+04 0.00e+00 a 0 0 0 0 >> 357 0.864 7.187 1 T 1.992e+04 0.00e+00 a 0 0 0 0 >> 358 0.936 7.105 1 T 2.092e+04 0.00e+00 a 0 0 0 0 >> 359 0.992 7.195 1 T 2.419e+04 0.00e+00 a 0 0 0 0 >> 360 0.960 7.202 1 T 2.682e+04 0.00e+00 a 0 0 0 0 >> 361 1.654 7.109 1 T 5.172e+04 0.00e+00 a 0 0 0 0 >> 362 1.794 7.112 1 T 1.844e+04 0.00e+00 a 0 0 0 0 >> 363 1.493 7.127 1 T 2.065e+04 0.00e+00 a 0 0 0 0 >> 364 2.974 7.525 1 T 1.645e+04 0.00e+00 a 0 0 0 0 >> 365 1.663 2.991 1 T 4.688e+04 0.00e+00 a 0 0 0 0 >> 366 2.348 2.855 1 T 2.409e+04 0.00e+00 a 0 0 0 0 >> 367 2.123 2.856 1 T 1.446e+04 0.00e+00 a 0 0 0 0 >> 368 2.348 2.766 1 T 2.399e+04 0.00e+00 a 0 0 0 0 >> 369 0.989 1.763 1 T 4.850e+04 0.00e+00 a 0 0 0 0 >> 370 1.099 1.800 1 T 1.040e+05 0.00e+00 a 0 0 0 0 >> 371 1.499 1.773 1 T 3.929e+05 0.00e+00 a 0 0 0 0 >> 372 1.099 1.623 1 T 1.029e+05 0.00e+00 a 0 0 0 0 >> 373 0.989 1.622 1 T 6.112e+04 0.00e+00 a 0 0 0 0 >> 374 1.785 1.507 1 T 3.947e+05 0.00e+00 a 0 0 0 0 >> 375 2.637 2.114 1 T 4.873e+05 0.00e+00 a 0 0 0 0 >> 376 2.454 2.141 1 T 1.514e+05 0.00e+00 a 0 0 0 0 >> 377 2.642 4.493 1 T 2.963e+04 0.00e+00 a 0 0 0 0 >> 378 2.128 2.648 1 T 4.868e+05 0.00e+00 a 0 0 0 0 >> 379 4.715 1.138 1 T 1.963e+04 0.00e+00 a 0 0 0 0 >> 380 4.702 0.940 1 T 1.448e+04 0.00e+00 a 0 0 0 0 >> 381 4.706 0.861 1 T 4.925e+04 0.00e+00 a 0 0 0 0 >> 382 4.740 1.652 1 T 1.643e+05 0.00e+00 a 0 0 0 0 >> 383 1.791 5.063 1 T 2.447e+04 0.00e+00 a 0 0 0 0 >> 384 1.662 5.066 1 T 1.863e+04 0.00e+00 a 0 0 0 0 >> 385 1.142 5.494 1 T 1.508e+04 0.00e+00 a 0 0 0 0 >> 386 1.661 5.652 1 T 1.009e+04 0.00e+00 a 0 0 0 0 >> 387 1.495 5.645 1 T 9.872e+03 0.00e+00 a 0 0 0 0 >> 388 0.936 5.650 1 T 1.835e+04 0.00e+00 a 0 0 0 0 >> 389 2.807 5.652 1 T 2.755e+04 0.00e+00 a 0 0 0 0 >> 390 2.714 5.491 1 T 1.539e+05 0.00e+00 a 0 0 0 0 >> 391 2.965 5.206 1 T 4.578e+04 0.00e+00 a 0 0 0 0 >> 392 2.959 5.244 1 T 5.150e+04 0.00e+00 a 0 0 0 0 >> 393 3.049 5.452 1 T 5.969e+04 0.00e+00 a 0 0 0 0 >> 394 2.966 5.492 1 T 3.398e+04 0.00e+00 a 0 0 0 0 >> 395 3.121 5.526 1 T 2.924e+04 0.00e+00 a 0 0 0 0 >> 396 7.337 7.784 1 T 2.342e+04 0.00e+00 a 0 0 0 0 >> 397 7.100 7.656 1 T 4.406e+06 0.00e+00 a 0 0 0 0 >> 398 6.821 7.498 1 T 2.805e+06 0.00e+00 a 0 0 0 0 >> 399 7.199 1.003 1 T 1.070e+04 0.00e+00 a 0 0 0 0 >> 400 7.200 0.945 1 T 1.130e+04 0.00e+00 a 0 0 0 0 >> 401 7.193 0.871 1 T 1.518e+04 0.00e+00 a 0 0 0 0 >> 402 7.124 0.869 1 T 2.274e+04 0.00e+00 a 0 0 0 0 >> 403 7.132 0.943 1 T 1.334e+04 0.00e+00 a 0 0 0 0 >> 404 7.078 0.869 1 T 1.736e+04 0.00e+00 a 0 0 0 0 >> 405 2.570 1.498 1 T 9.301e+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 . . 30536 1 >> 2 . . H 1 H . . 16 ppm . . . 4.7 . . 30536 1 >> >> stop_ >> >>save_ >> ; save_