data_30683 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the cyclic peptide 3.1B ; _BMRB_accession_number 30683 _BMRB_flat_file_name bmr30683.str _Entry_type original _Submission_date 2019-11-08 _Accession_date 2019-11-08 _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 Solomon P. D. . 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" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-13 original BMRB . stop_ _Original_release_date 2020-05-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the cyclic peptide 3.1B ; _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 Solomon P. D. . 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 'Cyclic peptide 3.1B' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 1916.273 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 16 _Mol_residue_sequence ; XWKTIXGXTWRTXQCX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 TRP 3 2 LYS 4 3 THR 5 4 ILE 6 5 ALY 7 6 GLY 8 7 ALY 9 8 THR 10 9 TRP 11 10 ARG 12 11 THR 13 12 ALY 14 13 GLN 15 14 CYS 16 15 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 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 DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 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 DOUB OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? 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 . 32630 . . . . 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 '835 uM 3.1B, 10 mM Phosphate Buffer, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 835 uM 'natural abundance' 'Phosphate Buffer' 10 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version 2.98.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_1D_4 _Saveframe_category NMR_applied_experiment _Experiment_name 1D _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . mM pH 7.2 . 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 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D COSY' '2D TOCSY' '2D NOESY' 1D 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 unit_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 0 1 ACE H1 H 3.469 0.002 . 2 0 1 ACE H2 H 3.353 0.005 . 3 1 2 TRP H H 8.747 0.000 . 4 1 2 TRP HA H 5.068 0.002 . 5 1 2 TRP HB2 H 3.048 0.005 . 6 1 2 TRP HB3 H 2.940 0.004 . 7 1 2 TRP HD1 H 7.221 0.001 . 8 1 2 TRP HE1 H 10.279 0.002 . 9 1 2 TRP HE3 H 7.382 0.000 . 10 1 2 TRP HZ2 H 7.478 0.000 . 11 1 2 TRP HZ3 H 7.072 0.003 . 12 1 2 TRP HH2 H 7.225 0.004 . 13 2 3 LYS H H 9.031 0.002 . 14 2 3 LYS HA H 4.538 0.001 . 15 2 3 LYS HB2 H 1.184 0.005 . 16 2 3 LYS HB3 H 1.026 0.004 . 17 2 3 LYS HG2 H 1.108 0.006 . 18 2 3 LYS HG3 H 1.110 0.007 . 19 2 3 LYS HD2 H 1.580 0.005 . 20 2 3 LYS HD3 H 1.580 0.005 . 21 2 3 LYS HE2 H 2.888 0.005 . 22 2 3 LYS HE3 H 2.888 0.005 . 23 3 4 THR H H 8.451 0.003 . 24 3 4 THR HA H 5.260 0.004 . 25 3 4 THR HB H 3.873 0.005 . 26 3 4 THR HG2 H 1.061 0.004 . 27 4 5 ILE H H 9.035 0.003 . 28 4 5 ILE HA H 4.323 0.004 . 29 4 5 ILE HB H 1.939 0.003 . 30 4 5 ILE HG12 H 1.544 0.004 . 31 4 5 ILE HG13 H 1.190 0.006 . 32 4 5 ILE HG2 H 0.971 0.003 . 33 4 5 ILE HD1 H 0.897 0.004 . 34 5 6 ALY H H 9.451 0.003 . 35 5 6 ALY HB2 H 1.961 0.002 . 36 5 6 ALY HB3 H 1.834 0.004 . 37 5 6 ALY HCA H 3.909 0.001 . 38 5 6 ALY HD2 H 1.584 0.000 . 39 5 6 ALY HD3 H 1.489 0.000 . 40 5 6 ALY HE2 H 3.182 0.000 . 41 5 6 ALY HG2 H 1.455 0.000 . 42 5 6 ALY HG3 H 1.364 0.001 . 43 5 6 ALY HZ H 8.126 0.002 . 44 6 7 GLY H H 8.585 0.003 . 45 6 7 GLY HA2 H 4.097 0.002 . 46 6 7 GLY HA3 H 3.661 0.002 . 47 7 8 ALY H H 8.136 0.003 . 48 7 8 ALY HB2 H 1.887 0.002 . 49 7 8 ALY HB3 H 1.817 0.004 . 50 7 8 ALY HCA H 4.663 0.003 . 51 7 8 ALY HD2 H 1.481 0.009 . 52 7 8 ALY HD3 H 1.421 0.013 . 53 7 8 ALY HE2 H 3.042 0.003 . 54 7 8 ALY HE3 H 2.947 0.003 . 55 7 8 ALY HG3 H 1.290 0.005 . 56 7 8 ALY HZ H 7.826 0.002 . 57 8 9 THR H H 8.655 0.003 . 58 8 9 THR HA H 5.415 0.003 . 59 8 9 THR HB H 3.979 0.003 . 60 8 9 THR HG2 H 1.201 0.005 . 61 9 10 TRP H H 9.210 0.006 . 62 9 10 TRP HB2 H 3.300 0.004 . 63 9 10 TRP HB3 H 3.181 0.003 . 64 9 10 TRP HD1 H 7.003 0.005 . 65 9 10 TRP HE1 H 10.215 0.002 . 66 9 10 TRP HE3 H 7.469 0.001 . 67 9 10 TRP HZ2 H 7.390 0.009 . 68 9 10 TRP HZ3 H 7.055 0.003 . 69 9 10 TRP HH2 H 7.137 0.003 . 70 10 11 ARG H H 8.555 0.002 . 71 10 11 ARG HA H 3.863 0.003 . 72 10 11 ARG HB2 H 1.393 0.004 . 73 10 11 ARG HB3 H 1.393 0.004 . 74 10 11 ARG HG2 H 1.108 0.005 . 75 10 11 ARG HG3 H 0.564 0.012 . 76 10 11 ARG HD2 H 2.745 0.005 . 77 10 11 ARG HD3 H 2.745 0.005 . 78 10 11 ARG HE H 6.912 0.000 . 79 11 12 THR H H 8.357 0.003 . 80 11 12 THR HA H 4.462 0.006 . 81 11 12 THR HB H 4.479 0.002 . 82 11 12 THR HG2 H 1.121 0.002 . 83 12 13 ALY H H 8.878 0.003 . 84 12 13 ALY HB3 H 1.762 0.005 . 85 12 13 ALY HCA H 4.013 0.003 . 86 12 13 ALY HD2 H 1.474 0.005 . 87 12 13 ALY HE2 H 3.133 0.002 . 88 12 13 ALY HG3 H 1.348 0.003 . 89 12 13 ALY HZ H 8.041 0.002 . 90 13 14 GLN H H 8.412 0.002 . 91 13 14 GLN HA H 4.160 0.003 . 92 13 14 GLN HB2 H 2.055 0.004 . 93 13 14 GLN HB3 H 2.024 0.005 . 94 13 14 GLN HG2 H 2.466 0.005 . 95 13 14 GLN HG3 H 2.378 0.003 . 96 13 14 GLN HE21 H 6.959 0.001 . 97 13 14 GLN HE22 H 7.689 0.002 . 98 14 15 CYS H H 7.692 0.005 . 99 14 15 CYS HA H 4.445 0.002 . 100 14 15 CYS HB2 H 2.941 0.003 . 101 14 15 CYS HB3 H 2.749 0.004 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D NOESY' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 H H-aliphatic 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 30683 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Name . >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Chem_shift_reference_ID 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 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 3.664 4.097 1 T 4.827e+06 0.00e+00 a 0 HA3.6 HA2.6 >> 2 4.098 3.661 1 T 2.245e+06 0.00e+00 a 0 HA2.6 HA3.6 >> 3 8.588 3.662 1 T 1.890e+06 0.00e+00 a 0 H.6 HA3.6 >> 4 8.587 4.094 1 T 1.423e+06 0.00e+00 a 0 H.6 HA2.6 >> 5 8.139 3.664 1 T 4.896e+05 0.00e+00 a 0 H.7 HA3.6 >> 6 8.137 4.094 1 T 6.289e+05 0.00e+00 a 0 H.7 HA2.6 >> 7 8.143 4.673 1 T 5.397e+05 0.00e+00 a 0 H.7 HA.7 >> 12 7.828 2.950 1 T 2.146e+05 0.00e+00 a 0 QZ.7 HE3.7 >> 13 7.822 3.045 1 T 2.440e+05 0.00e+00 a 0 QZ.7 HE2.7 >> 14 8.138 1.888 1 T 9.306e+05 0.00e+00 a 0 H.7 HB2.7 >> 15 8.137 1.817 1 T 1.240e+06 0.00e+00 a 0 H.7 HB3.7 >> 16 7.828 1.284 1 T 1.502e+05 0.00e+00 a 0 QZ.7 HG3.7 >> 17 7.829 1.418 1 T 3.528e+05 0.00e+00 a 0 QZ.7 HD3.7 >> 18 8.137 1.292 1 T 2.561e+05 0.00e+00 a 0 H.7 HG3.7 >> 19 8.135 1.419 1 T 4.362e+05 0.00e+00 a 0 H.7 HD3.7 >> 20 3.041 1.296 1 T 2.132e+05 0.00e+00 a 0 HE2.7 HG3.7 >> 23 2.944 1.293 1 T 2.073e+05 0.00e+00 a 0 HE3.7 HG2.7 >> 26 3.041 2.945 1 T 2.031e+07 0.00e+00 a 0 HE2.7 HE3.7 >> 27 2.941 3.039 1 T 1.871e+07 0.00e+00 a 0 HE3.7 HE2.7 >> 28 1.289 3.041 1 T 2.351e+05 0.00e+00 a 0 HG3.7 HE2.7 >> 29 1.290 2.944 1 T 2.395e+05 0.00e+00 a 0 HG2.7 HE3.7 >> 33 1.462 3.040 1 T 3.989e+05 0.00e+00 a 0 HD3.7 HE2.7 >> 34 1.411 3.041 1 T 5.625e+05 0.00e+00 a 0 HD3.7 HE2.7 >> 36 1.472 2.945 1 T 4.073e+05 0.00e+00 a 0 HD2.7 HE3.7 >> 37 1.416 2.946 1 T 6.019e+05 0.00e+00 a 0 HD3.7 HE3.7 >> 38 1.889 4.661 1 T 7.939e+05 0.00e+00 a 0 HB2.7 HA.7 >> 39 1.818 4.661 1 T 9.381e+05 0.00e+00 a 0 HB3.7 HA.7 >> 40 1.480 4.662 1 T 2.023e+05 0.00e+00 a 0 HD2.7 HA.7 >> 41 1.414 4.661 1 T 6.116e+05 0.00e+00 a 0 HD3.7 HA.7 >> 42 1.288 4.661 1 T 3.714e+05 0.00e+00 a 0 HG3.7 HA.7 >> 43 1.199 5.414 1 T 7.563e+05 0.00e+00 a 0 QG2.8 HA.8 >> 43 1.199 5.414 1 T 7.563e+05 0.00e+00 a 0 HG1.8 HA.8 >> 44 1.199 3.977 1 T 3.396e+06 0.00e+00 a 0 QG2.8 HB.8 >> 44 1.199 3.977 1 T 3.396e+06 0.00e+00 a 0 HG1.8 HB.8 >> 45 3.984 5.412 1 T 3.179e+05 0.00e+00 a 0 HB.8 HA.8 >> 46 3.975 1.205 1 T 1.704e+06 0.00e+00 a 0 HB.8 HG1.8 >> 46 3.975 1.205 1 T 1.704e+06 0.00e+00 a 0 HB.8 QG2.8 >> 47 8.660 1.202 1 T 3.057e+05 0.00e+00 a 0 H.8 HG1.8 >> 47 8.660 1.202 1 T 3.057e+05 0.00e+00 a 0 H.8 QG2.8 >> 48 8.655 3.979 1 T 6.965e+05 0.00e+00 a 0 H.8 HB.8 >> 49 8.660 5.414 1 T 1.346e+05 0.00e+00 a 0 H.8 HA.8 >> 50 8.655 4.661 1 T 1.961e+06 0.00e+00 a 0 H.8 HA.7 >> 51 8.656 1.889 1 T 2.178e+05 0.00e+00 a 0 H.8 HB2.7 >> 52 8.655 1.817 1 T 1.939e+05 0.00e+00 a 0 H.8 HB3.7 >> 53 8.655 1.415 1 T 1.804e+05 0.00e+00 a 0 H.8 HD3.7 >> 54 8.656 1.289 1 T 1.434e+05 0.00e+00 a 0 H.8 HG3.7 >> 55 3.308 3.179 1 T 8.844e+06 0.00e+00 a 0 HB2.9 HB3.9 >> 56 3.186 3.296 1 T 9.730e+06 0.00e+00 a 0 HB3.9 HB2.9 >> 57 10.214 7.138 1 T 1.368e+05 0.00e+00 a 0 HE1.9 HH2.9 >> 58 10.215 7.005 1 T 2.633e+06 0.00e+00 a 0 HE1.9 HD1.9 >> 59 10.215 7.384 1 T 1.397e+06 0.00e+00 a 0 HE1.9 HZ2.9 >> 60 9.219 7.470 1 T 1.024e+05 0.00e+00 a 0 H.9 HE3.9 >> 61 9.204 7.382 1 T 5.343e+04 0.00e+00 a 0 H.9 HZ2.9 >> 62 7.050 7.470 1 T 3.367e+06 0.00e+00 a 0 HZ3.9 HE3.9 >> 64 7.054 7.142 1 T 4.146e+06 0.00e+00 a 0 HZ3.9 HH2.9 >> 65 7.137 7.055 1 T 4.145e+06 0.00e+00 a 0 HH2.9 HZ3.9 >> 67 7.469 3.298 1 T 1.496e+06 0.00e+00 a 0 HE3.9 HB2.9 >> 68 7.468 3.181 1 T 9.160e+05 0.00e+00 a 0 HE3.9 HB3.9 >> 69 7.001 3.296 1 T 1.126e+06 0.00e+00 a 0 HD1.9 HB2.9 >> 70 7.001 3.179 1 T 1.852e+06 0.00e+00 a 0 HD1.9 HB3.9 >> 71 7.059 3.300 1 T 1.338e+05 0.00e+00 a 0 HZ3.9 HB2.9 >> 72 7.058 3.177 1 T 9.804e+04 0.00e+00 a 0 HZ3.9 HB3.9 >> 78 9.212 3.181 1 T 1.108e+05 0.00e+00 a 0 H.9 HB3.9 >> 79 9.211 3.300 1 T 7.366e+04 0.00e+00 a 0 H.9 HB2.9 >> 81 9.218 3.979 1 T 4.899e+04 0.00e+00 a 0 H.9 HB.8 >> 82 3.861 2.743 1 T 1.782e+05 0.00e+00 a 0 HA.10 HD2.10 >> 83 8.557 0.585 1 T 6.695e+05 0.00e+00 a 0 H.10 HG3.10 >> 84 8.557 1.390 1 T 1.160e+06 0.00e+00 a 0 H.10 HB2.10 >> 85 8.555 2.740 1 T 1.553e+05 0.00e+00 a 0 H.10 HD2.10 >> 87 8.557 3.296 1 T 6.628e+05 0.00e+00 a 0 H.10 HB2.9 >> 88 8.557 3.180 1 T 9.541e+05 0.00e+00 a 0 H.10 HB3.9 >> 89 8.555 3.862 1 T 5.426e+05 0.00e+00 a 0 H.10 HA.10 >> 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HA.11 HG1.11 >> 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HA.11 QG2.11 >> 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HB.11 HG1.11 >> 90 4.475 1.120 1 T 1.268e+06 0.00e+00 a 0 HB.11 QG2.11 >> 91 1.121 4.459 1 T 4.623e+06 0.00e+00 a 0 QG2.11 HA.11 >> 91 1.121 4.459 1 T 4.623e+06 0.00e+00 a 0 HG1.11 HA.11 >> 92 1.122 4.481 1 T 5.612e+06 0.00e+00 a 0 HG1.11 HB.11 >> 92 1.122 4.481 1 T 5.612e+06 0.00e+00 a 0 QG2.11 HB.11 >> 93 8.358 1.119 1 T 2.042e+06 0.00e+00 a 0 H.11 HG1.11 >> 93 8.358 1.119 1 T 2.042e+06 0.00e+00 a 0 H.11 QG2.11 >> 94 8.360 3.861 1 T 2.249e+06 0.00e+00 a 0 H.11 HA.10 >> 96 8.362 4.460 1 T 1.041e+06 0.00e+00 a 0 H.11 HA.11 >> 97 8.362 4.478 1 T 1.041e+06 0.00e+00 a 0 H.11 HB.11 >> 98 8.882 1.762 1 T 3.350e+05 0.00e+00 a 0 H.12 HB2.12 >> 100 8.881 1.348 1 T 1.014e+05 0.00e+00 a 0 H.12 HG2.12 >> 101 8.880 4.010 1 T 1.540e+05 0.00e+00 a 0 H.12 HA.12 >> 102 8.880 4.458 1 T 4.556e+05 0.00e+00 a 0 H.12 HA.11 >> 103 8.879 4.478 1 T 5.779e+05 0.00e+00 a 0 H.12 HB.11 >> 104 8.045 1.346 1 T 1.620e+05 0.00e+00 a 0 QZ.12 HG2.12 >> 105 8.043 3.133 1 T 1.272e+05 0.00e+00 a 0 QZ.12 HE2.12 >> 106 4.015 3.129 1 T 4.292e+04 0.00e+00 a 0 HA.12 HE3.12 >> 107 1.760 4.012 1 T 1.812e+06 0.00e+00 a 0 HB2.12 HA.12 >> 108 1.476 4.010 1 T 3.419e+05 0.00e+00 a 0 HD3.12 HA.12 >> 109 1.344 4.011 1 T 5.803e+05 0.00e+00 a 0 HG2.12 HA.12 >> 110 1.345 3.134 1 T 5.983e+05 0.00e+00 a 0 HG2.12 HE3.12 >> 111 1.474 1.353 1 T 1.098e+07 0.00e+00 a 0 HD2.12 HG2.12 >> 112 1.350 1.465 1 T 1.027e+07 0.00e+00 a 0 HG3.12 HD2.12 >> 113 4.016 1.753 1 T 1.976e+06 0.00e+00 a 0 HA.12 HB2.12 >> 114 4.013 1.473 1 T 3.147e+05 0.00e+00 a 0 HA.12 HD2.12 >> 115 4.012 1.346 1 T 7.298e+05 0.00e+00 a 0 HA.12 HG3.12 >> 116 8.410 2.464 1 T 1.231e+05 0.00e+00 a 0 H.13 HG2.13 >> 117 8.414 2.378 1 T 1.326e+05 0.00e+00 a 0 H.13 HG3.13 >> 118 8.413 2.026 1 T 6.451e+05 0.00e+00 a 0 H.13 HB3.13 >> 119 8.414 2.054 1 T 6.244e+05 0.00e+00 a 0 H.13 HB2.13 >> 120 8.415 4.158 1 T 3.403e+05 0.00e+00 a 0 H.13 HA.13 >> 121 8.411 4.009 1 T 3.182e+05 0.00e+00 a 0 H.13 HA.12 >> 122 2.469 4.157 1 T 3.582e+05 0.00e+00 a 0 HG2.13 HA.13 >> 123 2.383 4.160 1 T 5.712e+05 0.00e+00 a 0 HG3.13 HA.13 >> 124 2.062 4.159 1 T 1.407e+06 0.00e+00 a 0 HB2.13 HA.13 >> 125 2.024 4.163 1 T 1.097e+06 0.00e+00 a 0 HB3.13 HA.13 >> 126 2.376 2.459 1 T 8.866e+06 0.00e+00 a 0 HG3.13 HG2.13 >> 127 2.465 2.380 1 T 9.646e+06 0.00e+00 a 0 HG2.13 HG3.13 >> 128 2.049 2.462 1 T 1.136e+06 0.00e+00 a 0 HB2.13 HG2.13 >> 129 2.021 2.463 1 T 6.837e+05 0.00e+00 a 0 HB3.13 HG2.13 >> 130 2.053 2.376 1 T 9.666e+05 0.00e+00 a 0 HB2.13 HG3.13 >> 132 2.018 2.377 1 T 1.023e+06 0.00e+00 a 0 HB3.13 HG3.13 >> 133 2.942 4.444 1 T 1.020e+06 0.00e+00 a 0 HB2.14 HA.14 >> 134 2.750 4.442 1 T 1.471e+06 0.00e+00 a 0 HB3.14 HA.14 >> 135 2.747 2.938 1 T 7.686e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 136 7.697 2.940 1 T 2.187e+05 0.00e+00 a 0 H.14 HB2.14 >> 137 7.682 2.751 1 T 1.392e+05 0.00e+00 a 0 H.14 HB3.14 >> 140 7.697 4.446 1 T 1.128e+05 0.00e+00 a 0 H.14 HA.14 >> 141 7.689 4.158 1 T 1.978e+05 0.00e+00 a 0 H.14 HA.13 >> 142 9.456 3.909 1 T 3.912e+05 0.00e+00 a 0 H.5 HA.5 >> 143 8.124 3.182 1 T 1.620e+05 0.00e+00 a 0 QZ.5 HE2.5 >> 144 8.130 1.961 1 T 2.793e+05 0.00e+00 a 0 QZ.5 HB2.5 >> 145 8.130 1.489 1 T 2.310e+05 0.00e+00 a 0 QZ.5 HD3.5 >> 146 8.124 1.364 1 T 1.803e+05 0.00e+00 a 0 QZ.5 HG3.5 >> 147 3.911 1.957 1 T 1.319e+06 0.00e+00 a 0 HA.5 HB2.5 >> 148 3.908 1.836 1 T 9.336e+05 0.00e+00 a 0 HA.5 HB3.5 >> 149 1.960 3.909 1 T 1.100e+06 0.00e+00 a 0 HB2.5 HA.5 >> 150 1.827 3.910 1 T 8.248e+05 0.00e+00 a 0 HB3.5 HA.5 >> 151 1.575 3.910 1 T 1.820e+05 0.00e+00 a 0 - HA.5 >> 154 8.587 3.908 1 T 1.562e+06 0.00e+00 a 0 H.6 HA.5 >> 155 0.898 1.937 1 T 1.031e+06 0.00e+00 a 0 QD1.4 HB.4 >> 156 0.895 1.540 1 T 1.895e+06 0.00e+00 a 0 QD1.4 HG12.4 >> 157 0.893 1.189 1 T 2.961e+06 0.00e+00 a 0 QD1.4 HG13.4 >> 158 0.971 1.934 1 T 3.567e+06 0.00e+00 a 0 QG2.4 HB.4 >> 159 0.970 1.543 1 T 1.335e+06 0.00e+00 a 0 QG2.4 HG12.4 >> 160 1.550 4.323 1 T 3.995e+05 0.00e+00 a 0 HG12.4 HA.4 >> 161 0.971 4.323 1 T 1.568e+06 0.00e+00 a 0 QG2.4 HA.4 >> 162 0.897 4.324 1 T 7.582e+05 0.00e+00 a 0 QD1.4 HA.4 >> 163 1.943 4.326 1 T 6.714e+05 0.00e+00 a 0 HB.4 HA.4 >> 164 9.038 4.325 1 T 5.020e+05 0.00e+00 a 0 H.4 HA.4 >> 166 9.455 4.323 1 T 5.192e+05 0.00e+00 a 0 H.5 HA.4 >> 167 9.037 1.936 1 T 5.865e+05 0.00e+00 a 0 H.4 HB.4 >> 168 9.033 1.543 1 T 2.619e+05 0.00e+00 a 0 H.4 HG12.4 >> 169 9.033 1.193 1 T 7.740e+05 0.00e+00 a 0 H.4 HG13.4 >> 170 9.037 0.975 1 T 4.066e+05 0.00e+00 a 0 H.4 QG2.4 >> 171 9.041 0.900 1 T 1.106e+05 0.00e+00 a 0 H.4 QD1.4 >> 172 2.746 3.861 1 T 3.485e+05 0.00e+00 a 0 HD3.10 HA.10 >> 173 1.058 3.867 1 T 3.635e+06 0.00e+00 a 0 QG2.3 HB.3 >> 173 1.058 3.867 1 T 3.635e+06 0.00e+00 a 0 HG1.3 HB.3 >> 174 8.449 3.871 1 T 1.207e+06 0.00e+00 a 0 H.3 HB.3 >> 175 8.456 5.262 1 T 3.544e+05 0.00e+00 a 0 H.3 HA.3 >> 176 3.880 5.259 1 T 3.056e+05 0.00e+00 a 0 HB.3 HA.3 >> 177 1.057 5.254 1 T 1.173e+06 0.00e+00 a 0 HG1.3 HA.3 >> 177 1.057 5.254 1 T 1.173e+06 0.00e+00 a 0 QG2.3 HA.3 >> 178 1.198 5.261 1 T 2.453e+05 0.00e+00 a 0 HG1.8 HA.3 >> 178 1.198 5.261 1 T 2.453e+05 0.00e+00 a 0 QG2.8 HA.3 >> 179 1.057 5.412 1 T 2.181e+05 0.00e+00 a 0 QG2.3 HA.8 >> 179 1.057 5.412 1 T 2.181e+05 0.00e+00 a 0 HG1.3 HA.8 >> 180 3.868 1.063 1 T 2.329e+06 0.00e+00 a 0 HB.3 QG2.3 >> 180 3.868 1.063 1 T 2.329e+06 0.00e+00 a 0 HB.3 HG1.3 >> 181 8.453 1.061 1 T 7.688e+05 0.00e+00 a 0 H.3 HG1.3 >> 181 8.453 1.061 1 T 7.688e+05 0.00e+00 a 0 H.3 QG2.3 >> 183 1.578 4.535 1 T 1.500e+05 0.00e+00 a 0 HD3.2 HA.2 >> 184 1.180 4.535 1 T 5.325e+05 0.00e+00 a 0 HB2.2 HA.2 >> 185 1.021 4.537 1 T 4.003e+05 0.00e+00 a 0 HB3.2 HA.2 >> 186 9.032 1.116 1 T 8.019e+05 0.00e+00 a 0 H.2 HG3.2 >> 189 9.031 4.539 1 T 5.513e+05 0.00e+00 a 0 H.2 HA.2 >> 190 9.035 3.868 1 T 4.252e+05 0.00e+00 a 0 H.2 HA.10 >> 191 8.452 4.535 1 T 3.598e+06 0.00e+00 a 0 - - >> 192 10.280 7.219 1 T 2.585e+06 0.00e+00 a 0 HE1.1 HD1.1 >> 193 10.280 7.478 1 T 1.069e+06 0.00e+00 a 0 HE1.1 HZ2.1 >> 194 7.227 7.478 1 T 3.905e+06 0.00e+00 a 0 HH2.1 HZ2.1 >> 195 7.230 7.075 1 T 3.932e+06 0.00e+00 a 0 HH2.1 HZ3.1 >> 196 7.072 7.225 1 T 3.694e+06 0.00e+00 a 0 HZ3.1 HH2.1 >> 197 7.067 7.382 1 T 4.291e+06 0.00e+00 a 0 HZ3.1 HE3.1 >> 198 7.137 7.405 1 T 4.464e+06 0.00e+00 a 0 HH2.9 HZ2.9 >> 199 8.751 3.047 1 T 7.685e+05 0.00e+00 a 0 H.1 HB2.1 >> 200 8.752 2.940 1 T 1.764e+06 0.00e+00 a 0 H.1 HB3.1 >> 201 7.221 3.047 1 T 1.054e+06 0.00e+00 a 0 HH2.1 HB2.1 >> 201 7.221 3.047 1 T 1.054e+06 0.00e+00 a 0 HD1.1 HB2.1 >> 202 7.221 2.939 1 T 1.889e+06 0.00e+00 a 0 HD1.1 HB3.1 >> 202 7.221 2.939 1 T 1.889e+06 0.00e+00 a 0 HH2.1 HB3.1 >> 203 7.382 3.051 1 T 1.740e+06 0.00e+00 a 0 HE3.1 HB2.1 >> 204 7.382 2.941 1 T 9.866e+05 0.00e+00 a 0 HE3.1 HB3.1 >> 205 9.032 3.048 1 T 5.373e+05 0.00e+00 a 0 H.2 - >> 206 9.035 2.935 1 T 3.093e+05 0.00e+00 a 0 H.2 - >> 207 7.067 3.046 1 T 1.825e+05 0.00e+00 a 0 - - >> 208 7.068 2.941 1 T 1.324e+05 0.00e+00 a 0 - - >> 209 8.752 2.749 1 T 1.960e+05 0.00e+00 a 0 - - >> 210 8.751 3.466 1 T 2.401e+06 0.00e+00 a 0 - - >> 211 8.751 3.355 1 T 1.654e+06 0.00e+00 a 0 - - >> 212 8.749 1.192 1 T 6.964e+04 0.00e+00 a 0 - - >> 213 8.752 1.119 1 T 1.005e+05 0.00e+00 a 0 - - >> 214 8.747 3.858 1 T 5.218e+04 0.00e+00 a 0 - - >> 215 8.754 4.446 1 T 5.488e+04 0.00e+00 a 0 - - >> 216 10.280 3.047 1 T 5.322e+04 0.00e+00 a 0 - - >> 217 10.281 2.938 1 T 1.522e+05 0.00e+00 a 0 - - >> 218 3.872 3.051 1 T 7.595e+04 0.00e+00 a 0 - - >> 219 3.864 2.935 1 T 8.809e+04 0.00e+00 a 0 - - >> 220 9.030 3.297 1 T 3.779e+04 0.00e+00 a 0 - - >> 221 9.034 3.181 1 T 5.810e+04 0.00e+00 a 0 - - >> 222 9.043 1.820 1 T 8.382e+04 0.00e+00 a 0 - - >> 223 9.036 1.060 1 T 9.964e+05 0.00e+00 a 0 H.4 - >> 224 8.451 1.113 1 T 5.831e+05 0.00e+00 a 0 - - >> 225 7.471 1.116 1 T 2.879e+05 0.00e+00 a 0 - - >> 226 7.404 1.119 1 T 4.898e+05 0.00e+00 a 0 - - >> 227 7.270 1.109 1 T 7.387e+04 0.00e+00 a 0 - - >> 228 7.222 1.114 1 T 1.862e+05 0.00e+00 a 0 - - >> 229 7.138 1.118 1 T 2.894e+05 0.00e+00 a 0 - - >> 230 7.059 1.122 1 T 3.351e+05 0.00e+00 a 0 - - >> 231 7.001 1.120 1 T 6.086e+05 0.00e+00 a 0 - - >> 232 7.406 1.580 1 T 5.665e+05 0.00e+00 a 0 - - >> 233 4.531 1.182 1 T 1.795e+05 0.00e+00 a 0 - - >> 234 4.536 1.115 1 T 2.753e+05 0.00e+00 a 0 - - >> 235 4.531 1.022 1 T 1.168e+05 0.00e+00 a 0 - - >> 236 4.321 0.969 1 T 5.782e+05 0.00e+00 a 0 - - >> 237 4.321 0.899 1 T 2.607e+05 0.00e+00 a 0 - - >> 238 4.325 1.062 1 T 8.070e+04 0.00e+00 a 0 - - >> 239 4.321 1.189 1 T 3.715e+05 0.00e+00 a 0 - - >> 240 4.321 1.542 1 T 2.309e+05 0.00e+00 a 0 - - >> 241 4.330 1.931 1 T 4.215e+05 0.00e+00 a 0 - - >> 242 4.156 2.047 1 T 1.631e+06 0.00e+00 a 0 - - >> 243 4.156 2.460 1 T 2.316e+05 0.00e+00 a 0 - - >> 244 4.158 2.374 1 T 4.446e+05 0.00e+00 a 0 - - >> 245 4.448 2.747 1 T 4.231e+05 0.00e+00 a 0 - - >> 246 3.676 1.058 1 T 3.223e+05 0.00e+00 a 0 - - >> 247 3.647 1.058 1 T 2.761e+05 0.00e+00 a 0 - - >> 248 3.860 0.554 1 T 4.997e+05 0.00e+00 a 0 - - >> 249 3.823 0.485 1 T 3.864e+04 0.00e+00 a 0 - - >> 250 2.744 0.549 1 T 1.664e+06 0.00e+00 a 0 - - >> 251 2.939 0.541 1 T 2.864e+05 0.00e+00 a 0 - - >> 252 2.743 1.105 1 T 1.815e+06 0.00e+00 a 0 - - >> 262 2.937 3.466 1 T 5.537e+05 0.00e+00 a 0 - - >> 263 2.752 3.467 1 T 8.442e+05 0.00e+00 a 0 - - >> 264 2.936 3.353 1 T 4.259e+05 0.00e+00 a 0 - - >> 265 2.749 3.354 1 T 4.791e+05 0.00e+00 a 0 - - >> 266 7.688 2.465 1 T 2.686e+05 0.00e+00 a 0 HE22.13 HG2.13 >> 267 7.689 2.375 1 T 4.115e+05 0.00e+00 a 0 HE22.13 HG3.13 >> 268 7.139 1.935 1 T 7.484e+05 0.00e+00 a 0 - - >> 269 7.056 1.934 1 T 8.656e+05 0.00e+00 a 0 - - >> 270 7.001 1.935 1 T 4.164e+05 0.00e+00 a 0 - - >> 271 7.057 1.815 1 T 3.833e+05 0.00e+00 a 0 - - >> 272 7.469 1.890 1 T 3.289e+05 0.00e+00 a 0 - - >> 273 7.469 1.810 1 T 2.523e+05 0.00e+00 a 0 - - >> 274 7.407 0.973 1 T 1.605e+05 0.00e+00 a 0 - - >> 275 7.138 0.971 1 T 4.503e+05 0.00e+00 a 0 - - >> 276 7.056 0.970 1 T 3.774e+05 0.00e+00 a 0 - - >> 277 7.001 0.970 1 T 1.576e+05 0.00e+00 a 0 - - >> 278 7.407 0.899 1 T 2.605e+05 0.00e+00 a 0 - - >> 279 7.139 0.899 1 T 5.862e+05 0.00e+00 a 0 - - >> 280 7.057 0.900 1 T 2.335e+05 0.00e+00 a 0 - - >> 281 7.001 0.898 1 T 2.200e+05 0.00e+00 a 0 - - >> 282 7.468 1.286 1 T 6.792e+05 0.00e+00 a 0 - - >> 283 7.384 1.198 1 T 2.859e+06 0.00e+00 a 0 - - >> 284 7.224 1.198 1 T 6.407e+05 0.00e+00 a 0 - - >> 285 7.071 1.199 1 T 1.215e+06 0.00e+00 a 0 - - >> 286 7.470 1.193 1 T 2.764e+05 0.00e+00 a 0 - - >> 287 7.139 1.190 1 T 3.709e+05 0.00e+00 a 0 - - >> 288 7.001 1.191 1 T 1.708e+05 0.00e+00 a 0 - - >> 289 7.470 1.409 1 T 3.884e+05 0.00e+00 a 0 - - >> 290 7.138 1.543 1 T 5.993e+05 0.00e+00 a 0 - - >> 291 7.056 1.542 1 T 3.558e+05 0.00e+00 a 0 - - >> 292 7.481 2.742 1 T 6.153e+05 0.00e+00 a 0 - - >> 293 7.379 2.741 1 T 2.709e+05 0.00e+00 a 0 - - >> 294 7.271 2.745 1 T 1.784e+05 0.00e+00 a 0 - - >> 295 7.222 2.745 1 T 5.196e+05 0.00e+00 a 0 - - >> 296 7.382 3.982 1 T 3.167e+05 0.00e+00 a 0 - - >> 297 7.382 3.861 1 T 3.970e+05 0.00e+00 a 0 - - >> 298 7.221 3.465 1 T 5.023e+05 0.00e+00 a 0 - - >> 299 7.219 3.352 1 T 2.445e+05 0.00e+00 a 0 - - >> 300 10.213 1.120 1 T 7.482e+05 0.00e+00 a 0 - - >> 301 10.214 4.469 1 T 4.516e+05 0.00e+00 a 0 - - >> 302 8.138 1.060 1 T 3.127e+05 0.00e+00 a 0 - - >> 303 8.134 0.971 1 T 1.952e+05 0.00e+00 a 0 - - >> 304 8.588 1.057 1 T 5.372e+05 0.00e+00 a 0 - - >> 305 8.360 0.548 1 T 2.906e+05 0.00e+00 a 0 - - >> 306 8.359 1.389 1 T 2.541e+05 0.00e+00 a 0 - - >> 307 8.412 1.757 1 T 3.011e+05 0.00e+00 a 0 - - >> 308 7.830 1.789 1 T 4.128e+05 0.00e+00 a 0 - - >> 309 8.587 1.956 1 T 5.673e+05 0.00e+00 a 0 - - >> 310 8.587 1.826 1 T 4.762e+05 0.00e+00 a 0 - - >> 311 8.450 1.188 1 T 4.532e+05 0.00e+00 a 0 - - >> 312 8.361 2.937 1 T 4.216e+05 0.00e+00 a 0 - - >> 313 8.359 2.748 1 T 2.922e+05 0.00e+00 a 0 - - >> 314 7.273 4.440 1 T 4.093e+05 0.00e+00 a 0 - - >> 315 7.001 4.469 1 T 8.512e+05 0.00e+00 a 0 - - >> 316 9.037 5.254 1 T 1.454e+06 0.00e+00 a 0 H.4 HA.3 >> 323 7.688 6.960 1 T 5.760e+06 0.00e+00 a 0 HE22.13 HE21.13 >> 324 7.473 7.053 1 T 3.966e+06 0.00e+00 a 0 - - >> 325 7.483 7.224 1 T 4.831e+06 0.00e+00 a 0 - - >> 326 7.383 7.073 1 T 4.028e+06 0.00e+00 a 0 - - >> 327 7.408 7.133 1 T 5.367e+06 0.00e+00 a 0 - - >> 329 7.378 7.267 1 T 8.037e+05 0.00e+00 a 0 - - >> 330 7.381 7.220 1 T 2.500e+05 0.00e+00 a 0 - - >> 331 10.280 2.743 1 T 3.202e+05 0.00e+00 a 0 - - >> 332 10.214 1.930 1 T 2.999e+05 0.00e+00 a 0 - - >> 333 10.214 3.295 1 T 8.637e+04 0.00e+00 a 0 - - >> 334 10.214 3.179 1 T 1.248e+05 0.00e+00 a 0 - - >> 335 10.214 1.812 1 T 2.493e+05 0.00e+00 a 0 - - >> 336 10.214 0.971 1 T 1.345e+05 0.00e+00 a 0 - - >> 337 10.216 0.901 1 T 1.060e+05 0.00e+00 a 0 - - >> 338 10.280 0.565 1 T 1.137e+05 0.00e+00 a 0 - - >> 339 10.213 1.561 1 T 1.556e+05 0.00e+00 a 0 - - >> 341 10.214 1.418 1 T 1.540e+05 0.00e+00 a 0 - - >> 342 9.459 0.971 1 T 1.061e+05 0.00e+00 a 0 - - >> 343 9.467 1.948 1 T 9.807e+04 0.00e+00 a 0 - - >> 344 9.452 1.945 1 T 9.644e+04 0.00e+00 a 0 - - >> 345 8.585 4.318 1 T 1.011e+05 0.00e+00 a 0 - - >> 346 6.960 2.467 1 T 1.111e+05 0.00e+00 a 0 HE21.13 HG2.13 >> 347 6.959 2.375 1 T 1.449e+05 0.00e+00 a 0 HE21.13 HG3.13 >> 348 7.221 0.586 1 T 1.964e+05 0.00e+00 a 0 - - >> 349 7.072 0.590 1 T 2.147e+05 0.00e+00 a 0 - - >> 350 7.479 0.570 1 T 1.570e+05 0.00e+00 a 0 - - >> 351 7.382 0.582 1 T 1.870e+05 0.00e+00 a 0 - - >> 352 7.223 0.533 1 T 1.870e+05 0.00e+00 a 0 - - >> 353 9.205 1.200 1 T 1.498e+05 0.00e+00 a 0 - - >> 354 7.222 1.386 1 T 1.554e+05 0.00e+00 a 0 - - >> 355 7.059 1.409 1 T 2.778e+05 0.00e+00 a 0 - - >> 356 7.055 1.292 1 T 1.538e+05 0.00e+00 a 0 - - >> 357 7.003 1.065 1 T 1.042e+05 0.00e+00 a 0 - - >> 358 7.000 1.400 1 T 1.417e+05 0.00e+00 a 0 - - >> 359 7.001 1.281 1 T 8.621e+04 0.00e+00 a 0 - - >> 360 7.406 1.417 1 T 2.295e+05 0.00e+00 a 0 - - >> 361 7.388 1.396 1 T 2.200e+05 0.00e+00 a 0 - - >> 362 7.687 2.041 1 T 1.336e+05 0.00e+00 a 0 - - >> 363 7.070 2.743 1 T 1.382e+05 0.00e+00 a 0 - - >> 364 7.074 3.979 1 T 1.372e+05 0.00e+00 a 0 - - >> 365 7.071 3.865 1 T 1.411e+05 0.00e+00 a 0 - - >> 366 7.272 4.009 1 T 1.273e+05 0.00e+00 a 0 - - >> 367 7.222 3.860 1 T 1.889e+05 0.00e+00 a 0 - - >> 368 7.466 3.979 1 T 7.876e+04 0.00e+00 a 0 - - >> 369 7.472 3.863 1 T 9.603e+04 0.00e+00 a 0 - - >> 370 7.061 4.469 1 T 2.167e+05 0.00e+00 a 0 - - >> 371 9.223 5.416 1 T 2.720e+05 0.00e+00 a 0 - - >> 372 7.470 5.412 1 T 3.109e+05 0.00e+00 a 0 - - >> 373 7.381 3.471 1 T 1.499e+05 0.00e+00 a 0 - - >> 379 8.413 7.689 1 T 1.406e+05 0.00e+00 a 0 H.13 HE22.13 >> 383 7.466 9.278 1 T 1.075e+05 0.00e+00 a 0 - - >> 384 7.470 9.229 1 T 2.757e+05 0.00e+00 a 0 - - >> 386 7.386 9.208 1 T 1.373e+05 0.00e+00 a 0 - - >> 387 7.003 9.216 1 T 1.906e+05 0.00e+00 a 0 - - >> 388 7.468 9.198 1 T 3.050e+05 0.00e+00 a 0 - - >> 389 8.748 9.034 1 T 1.439e+05 0.00e+00 a 0 - - >> 390 8.450 9.032 1 T 2.141e+05 0.00e+00 a 0 - - >> 391 8.359 9.030 1 T 9.452e+04 0.00e+00 a 0 - - >> 392 8.137 9.036 1 T 3.286e+05 0.00e+00 a 0 - - >> 393 7.467 9.031 1 T 1.928e+05 0.00e+00 a 0 - - >> 394 7.382 9.031 1 T 2.717e+05 0.00e+00 a 0 - - >> 395 7.218 9.026 1 T 1.066e+05 0.00e+00 a 0 - - >> 396 7.138 9.030 1 T 8.923e+04 0.00e+00 a 0 - - >> 397 7.056 9.033 1 T 4.735e+05 0.00e+00 a 0 - - >> 398 7.002 9.035 1 T 2.532e+05 0.00e+00 a 0 - - >> 399 7.380 8.748 1 T 2.793e+05 0.00e+00 a 0 - - >> 400 7.220 8.746 1 T 1.218e+06 0.00e+00 a 0 - - >> 401 7.472 8.557 1 T 1.376e+05 0.00e+00 a 0 - - >> 402 7.382 8.557 1 T 1.591e+05 0.00e+00 a 0 - - >> 403 7.221 8.553 1 T 6.924e+04 0.00e+00 a 0 - - >> 404 7.073 8.556 1 T 2.584e+05 0.00e+00 a 0 - - >> 405 7.000 8.556 1 T 2.411e+05 0.00e+00 a 0 - - >> 406 8.135 8.585 1 T 4.829e+05 0.00e+00 a 0 - - >> 407 8.358 8.556 1 T 1.521e+05 0.00e+00 a 0 - - >> 408 8.132 8.654 1 T 1.018e+05 0.00e+00 a 0 - - >> 409 3.465 4.442 1 T 2.190e+05 0.00e+00 a 0 - - >> 410 3.350 4.442 1 T 2.613e+05 0.00e+00 a 0 - - >> 411 2.745 1.390 1 T 1.220e+06 0.00e+00 a 0 - - >> 412 2.939 1.200 1 T 4.540e+05 0.00e+00 a 0 - - >> 413 2.883 1.187 1 T 3.323e+05 0.00e+00 a 0 - - >> 414 2.936 1.109 1 T 5.934e+05 0.00e+00 a 0 - - >> 415 2.885 1.115 1 T 9.574e+05 0.00e+00 a 0 - - >> 416 2.887 0.899 1 T 3.615e+05 0.00e+00 a 0 - - >> 417 3.184 1.200 1 T 1.268e+05 0.00e+00 a 0 - - >> 418 3.188 1.120 1 T 1.840e+05 0.00e+00 a 0 - - >> 419 3.177 0.971 1 T 1.731e+05 0.00e+00 a 0 - - >> 420 3.173 1.354 1 T 5.024e+05 0.00e+00 a 0 - - >> 421 3.127 1.346 1 T 6.749e+05 0.00e+00 a 0 - - >> 422 3.181 1.958 1 T 1.949e+05 0.00e+00 a 0 - - >> 423 3.181 1.826 1 T 1.902e+05 0.00e+00 a 0 - - >> 424 3.134 1.764 1 T 2.277e+05 0.00e+00 a 0 - - >> 425 3.043 1.421 1 T 6.651e+05 0.00e+00 a 0 - - >> 435 2.890 1.579 1 T 1.758e+06 0.00e+00 a 0 - - >> 436 2.953 1.424 1 T 6.625e+05 0.00e+00 a 0 - - >> 439 1.388 0.583 1 T 2.162e+06 0.00e+00 a 0 - - >> 441 1.105 0.537 1 T 2.165e+06 0.00e+00 a 0 - - >> 442 1.934 0.972 1 T 2.125e+06 0.00e+00 a 0 - - >> 443 1.950 0.900 1 T 6.213e+05 0.00e+00 a 0 - - >> 444 1.934 0.899 1 T 7.451e+05 0.00e+00 a 0 - - >> 445 1.189 1.542 1 T 4.312e+06 0.00e+00 a 0 - - >> 446 1.332 1.762 1 T 2.223e+06 0.00e+00 a 0 - - >> 447 1.289 1.411 1 T 5.498e+06 0.00e+00 a 0 - - >> 448 0.973 1.198 1 T 1.172e+06 0.00e+00 a 0 - - >> 449 0.899 0.976 1 T 1.069e+04 0.00e+00 a 0 - - >> 450 0.969 1.453 1 T 1.161e+06 0.00e+00 a 0 - - >> 451 0.625 1.756 1 T 1.118e+06 0.00e+00 a 0 - - >> 452 9.033 5.412 1 T 1.818e+05 0.00e+00 a 0 H.4 HA.8 >> 454 7.225 8.365 1 T 5.226e+04 0.00e+00 a 0 - - >> 455 7.005 8.366 1 T 5.881e+04 0.00e+00 a 0 - - >> 456 7.380 8.356 1 T 5.954e+04 0.00e+00 a 0 - - >> 461 3.910 4.323 1 T 2.058e+05 0.00e+00 a 0 - - >> 462 3.872 4.535 1 T 1.518e+05 0.00e+00 a 0 - - >> 463 4.013 4.471 1 T 1.172e+05 0.00e+00 a 0 - - >> 464 3.865 4.472 1 T 7.415e+04 0.00e+00 a 0 - - >> 465 2.938 3.861 1 T 1.660e+05 0.00e+00 a 0 - - >> 466 3.055 3.863 1 T 1.196e+05 0.00e+00 a 0 - - >> 467 0.556 3.860 1 T 3.315e+05 0.00e+00 a 0 - - >> 468 1.448 3.909 1 T 4.034e+05 0.00e+00 a 0 - - >> 469 1.355 3.908 1 T 7.174e+05 0.00e+00 a 0 - - >> 470 1.386 3.863 1 T 4.318e+05 0.00e+00 a 0 - - >> 471 1.197 3.866 1 T 2.180e+05 0.00e+00 a 0 - - >> 472 1.121 3.860 1 T 6.368e+05 0.00e+00 a 0 - - >> 473 1.057 3.659 1 T 4.714e+05 0.00e+00 a 0 - - >> 474 0.971 3.908 1 T 2.126e+05 0.00e+00 a 0 - - >> 475 1.057 3.981 1 T 2.018e+05 0.00e+00 a 0 - - >> 476 1.129 4.009 1 T 8.260e+04 0.00e+00 a 0 - - >> 477 1.060 4.095 1 T 2.628e+05 0.00e+00 a 0 - - >> 478 1.057 4.319 1 T 2.699e+05 0.00e+00 a 0 - - >> 479 1.200 4.324 1 T 5.771e+05 0.00e+00 a 0 - - >> 480 1.760 4.470 1 T 2.339e+05 0.00e+00 a 0 - - >> 481 1.761 3.131 1 T 2.328e+05 0.00e+00 a 0 - - >> 482 1.555 3.181 1 T 4.423e+05 0.00e+00 a 0 - - >> 483 1.477 3.181 1 T 4.664e+05 0.00e+00 a 0 - - >> 484 1.457 3.172 1 T 6.583e+05 0.00e+00 a 0 - - >> 485 1.586 3.162 1 T 4.124e+05 0.00e+00 a 0 - - >> 486 1.454 3.138 1 T 4.591e+05 0.00e+00 a 0 - - >> 487 1.488 3.109 1 T 5.508e+05 0.00e+00 a 0 - - >> 488 1.123 2.886 1 T 7.070e+05 0.00e+00 a 0 - - >> 489 1.386 2.742 1 T 7.675e+05 0.00e+00 a 0 - - >> 490 1.111 2.742 1 T 1.075e+06 0.00e+00 a 0 - - >> 491 0.544 2.744 1 T 7.619e+05 0.00e+00 a 0 - - >> 492 1.542 2.895 1 T 8.769e+05 0.00e+00 a 0 - - >> 493 1.589 2.879 1 T 6.570e+05 0.00e+00 a 0 - - >> 494 1.197 3.051 1 T 7.872e+05 0.00e+00 a 0 - - >> 495 1.200 2.943 1 T 4.179e+05 0.00e+00 a 0 - - >> 496 0.972 3.179 1 T 2.600e+05 0.00e+00 a 0 - - >> 497 0.900 2.888 1 T 3.594e+05 0.00e+00 a 0 - - >> 498 1.426 1.948 1 T 4.069e+05 0.00e+00 a 0 - - >> 499 1.344 1.952 1 T 5.391e+05 0.00e+00 a 0 - - >> 500 1.547 1.933 1 T 7.402e+05 0.00e+00 a 0 - - >> 501 1.460 1.938 1 T 4.526e+05 0.00e+00 a 0 - - >> 502 1.190 1.930 1 T 4.486e+05 0.00e+00 a 0 - - >> 503 1.406 1.885 1 T 7.514e+05 0.00e+00 a 0 - - >> 504 1.281 1.888 1 T 6.205e+05 0.00e+00 a 0 - - >> 505 1.573 1.823 1 T 2.074e+05 0.00e+00 a 0 - - >> 506 1.481 1.819 1 T 9.477e+05 0.00e+00 a 0 - - >> 507 1.416 1.819 1 T 1.263e+06 0.00e+00 a 0 - - >> 508 1.343 1.818 1 T 7.689e+05 0.00e+00 a 0 - - >> 509 1.276 1.819 1 T 6.183e+05 0.00e+00 a 0 - - >> 510 1.476 1.754 1 T 8.842e+05 0.00e+00 a 0 - - >> 511 1.351 1.571 1 T 6.628e+05 0.00e+00 a 0 - - >> 512 1.089 1.577 1 T 9.593e+05 0.00e+00 a 0 - - >> 513 1.122 1.557 1 T 9.071e+05 0.00e+00 a 0 - - >> 514 1.110 1.390 1 T 5.753e+05 0.00e+00 a 0 - - >> 515 1.026 1.094 1 T 5.324e+06 0.00e+00 a 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-aliphatic . . 12.0166 ppm . . . 4.688 . . 30683 1 >> 2 . . H 1 H-aliphatic . . 12.0166 ppm . . . 4.688 . . 30683 1 >> >> stop_ >> >>save_ >> ; save_