data_30671 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of triazole bridged plasmin inhibitor ; _BMRB_accession_number 30671 _BMRB_flat_file_name bmr30671.str _Entry_type original _Submission_date 2019-09-03 _Accession_date 2019-09-03 _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 White A. M. . 2 Harvey P. J. . 3 Wang C. K. . 4 Durek T. . . 5 Craik D. J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 98 "13C chemical shifts" 50 "15N chemical shifts" 14 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-16 original BMRB . stop_ _Original_release_date 2020-01-24 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 32270580 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 White Andrew . . 2 'de Veer' Simon . . 3 Wu Guojie . . 4 Harvey Peta . . 5 Yap Kuok . . 6 King Gordon J. . 7 Swedberg Joakim E. . 8 Wang Conan K. . 9 Law Ruby . . 10 Durek Thomas . . 11 Craik David . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _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 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GLY-ARG-ALA-TYR-LYS-SER-LYS-PRO-PRO-ILE-ALA-PHE-PRO-ASP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_WMH 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 1549.791 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRAYKSKPPIAFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 ALA 4 TYR 5 LYS 6 SER 7 LYS 8 PRO 9 PRO 10 ILE 11 ALA 12 PHE 13 PRO 14 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_WMH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_WMH (1-methyl-1H-1,2,3-triazole)" _BMRB_code WMH _PDB_code WMH _Molecular_mass 83.092 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? C C C . 0 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? N1 N1 N . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 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 C N ? ? SING N N2 ? ? SING N C1 ? ? DOUB N2 N1 ? ? DOUB C1 C2 ? ? SING N1 C2 ? ? SING C H1 ? ? SING C H2 ? ? SING C H3 ? ? SING C1 H4 ? ? SING C2 H5 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'common sunflower' 4232 Eukaryota Viridiplantae Helianthus annuus stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.5 mM DR12, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' '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 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_E.COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H E.COSY' _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 . Pa temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . pH pressure 1 . Pa temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.76 internal direct . . . 1 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H E.COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.391 0.002 . 2 1 1 GLY HA2 H 4.427 0.005 . 3 1 1 GLY HA3 H 3.735 0.008 . 4 1 1 GLY CA C 42.171 0.014 . 5 1 1 GLY N N 108.543 0.000 . 6 2 2 ARG H H 7.866 0.001 . 7 2 2 ARG HA H 4.266 0.002 . 8 2 2 ARG HB2 H 1.663 0.008 . 9 2 2 ARG HB3 H 1.993 0.004 . 10 2 2 ARG HG2 H 1.601 0.004 . 11 2 2 ARG HG3 H 1.597 0.007 . 12 2 2 ARG HD2 H 3.143 0.004 . 13 2 2 ARG HD3 H 3.207 0.003 . 14 2 2 ARG HE H 7.819 0.002 . 15 2 2 ARG CA C 54.628 0.000 . 16 2 2 ARG CB C 28.369 0.026 . 17 2 2 ARG CG C 25.038 0.000 . 18 2 2 ARG CD C 40.653 0.001 . 19 2 2 ARG N N 121.555 0.000 . 20 2 2 ARG NE N 125.574 0.000 . 21 3 3 ALA H H 8.455 0.001 . 22 3 3 ALA HA H 5.262 0.005 . 23 3 3 ALA HB H 2.284 0.008 . 24 3 3 ALA HB H 2.484 0.006 . 25 3 3 ALA CA C 51.259 0.000 . 26 3 3 ALA CB C 36.909 0.006 . 27 3 3 ALA N N 122.519 0.000 . 28 4 4 TYR H H 8.690 0.002 . 29 4 4 TYR HA H 4.724 0.008 . 30 4 4 TYR HB2 H 2.749 0.002 . 31 4 4 TYR HB3 H 3.014 0.004 . 32 4 4 TYR HD1 H 7.054 0.005 . 33 4 4 TYR HD2 H 7.054 0.005 . 34 4 4 TYR HE1 H 6.756 0.005 . 35 4 4 TYR HE2 H 6.756 0.005 . 36 4 4 TYR CA C 53.392 0.000 . 37 4 4 TYR CB C 37.335 0.042 . 38 4 4 TYR CD1 C 130.168 0.000 . 39 4 4 TYR CE2 C 115.360 0.000 . 40 4 4 TYR N N 120.515 0.000 . 41 5 5 LYS H H 8.714 0.004 . 42 5 5 LYS HA H 4.349 0.003 . 43 5 5 LYS HB2 H 1.689 0.006 . 44 5 5 LYS HB3 H 1.935 0.004 . 45 5 5 LYS HG2 H 1.386 0.006 . 46 5 5 LYS HG3 H 1.490 0.006 . 47 5 5 LYS HD2 H 1.690 0.007 . 48 5 5 LYS HD3 H 1.689 0.008 . 49 5 5 LYS HE2 H 3.018 0.005 . 50 5 5 LYS HE3 H 3.020 0.003 . 51 5 5 LYS HZ H 7.547 0.003 . 52 5 5 LYS CA C 53.336 0.000 . 53 5 5 LYS CB C 27.536 0.002 . 54 5 5 LYS CG C 22.094 0.013 . 55 5 5 LYS CD C 26.403 0.000 . 56 5 5 LYS CE C 39.530 0.000 . 57 5 5 LYS N N 125.766 0.000 . 58 5 5 LYS NZ N 112.553 0.000 . 59 6 6 SER H H 7.527 0.002 . 60 6 6 SER HA H 4.345 0.004 . 61 6 6 SER HB2 H 3.687 0.003 . 62 6 6 SER HB3 H 3.919 0.004 . 63 6 6 SER CA C 54.564 0.000 . 64 6 6 SER CB C 61.913 0.007 . 65 6 6 SER N N 115.154 0.000 . 66 7 7 LYS H H 8.222 0.001 . 67 7 7 LYS HA H 4.638 0.005 . 68 7 7 LYS HB2 H 1.698 0.005 . 69 7 7 LYS HB3 H 1.699 0.005 . 70 7 7 LYS HG2 H 1.236 0.010 . 71 7 7 LYS HG3 H 1.362 0.004 . 72 7 7 LYS HD2 H 1.652 0.007 . 73 7 7 LYS HD3 H 1.652 0.007 . 74 7 7 LYS HE2 H 2.950 0.007 . 75 7 7 LYS HE3 H 2.950 0.006 . 76 7 7 LYS HZ H 7.489 0.004 . 77 7 7 LYS CA C 50.235 0.000 . 78 7 7 LYS CB C 30.903 0.000 . 79 7 7 LYS CG C 21.950 0.026 . 80 7 7 LYS CD C 26.589 0.000 . 81 7 7 LYS CE C 39.458 0.000 . 82 7 7 LYS N N 119.574 0.000 . 83 7 7 LYS NZ N 112.553 0.000 . 84 8 8 PRO HA H 5.105 0.004 . 85 8 8 PRO HB2 H 2.107 0.004 . 86 8 8 PRO HB3 H 2.409 0.006 . 87 8 8 PRO HG2 H 1.807 0.009 . 88 8 8 PRO HG3 H 1.942 0.008 . 89 8 8 PRO HD2 H 3.475 0.002 . 90 8 8 PRO HD3 H 3.586 0.004 . 91 8 8 PRO CA C 59.702 0.000 . 92 8 8 PRO CB C 30.332 0.001 . 93 8 8 PRO CG C 21.919 0.007 . 94 8 8 PRO CD C 47.556 0.014 . 95 9 9 PRO HA H 4.336 0.003 . 96 9 9 PRO HB2 H 1.911 0.007 . 97 9 9 PRO HB3 H 2.249 0.005 . 98 9 9 PRO HG2 H 2.124 0.008 . 99 9 9 PRO HG3 H 2.128 0.010 . 100 9 9 PRO HD2 H 3.780 0.002 . 101 9 9 PRO HD3 H 3.689 0.003 . 102 9 9 PRO CA C 60.965 0.000 . 103 9 9 PRO CB C 29.898 0.018 . 104 9 9 PRO CG C 24.926 0.000 . 105 9 9 PRO CD C 47.895 0.021 . 106 10 10 ILE H H 7.310 0.003 . 107 10 10 ILE HA H 4.285 0.003 . 108 10 10 ILE HB H 1.487 0.003 . 109 10 10 ILE HG12 H 0.890 0.007 . 110 10 10 ILE HG13 H 1.317 0.011 . 111 10 10 ILE HG2 H 0.608 0.008 . 112 10 10 ILE HD1 H 0.754 0.003 . 113 10 10 ILE CA C 56.637 0.000 . 114 10 10 ILE CB C 38.709 0.000 . 115 10 10 ILE CG1 C 24.429 0.006 . 116 10 10 ILE CG2 C 14.684 0.000 . 117 10 10 ILE CD1 C 10.407 0.000 . 118 10 10 ILE N N 119.405 0.000 . 119 11 11 ALA H H 8.445 0.002 . 120 11 11 ALA HA H 5.393 0.007 . 121 11 11 ALA HB H 2.925 0.008 . 122 11 11 ALA HB H 3.188 0.010 . 123 11 11 ALA CA C 50.661 0.000 . 124 11 11 ALA CB C 26.139 0.010 . 125 11 11 ALA N N 121.142 0.000 . 126 12 12 PHE H H 8.958 0.003 . 127 12 12 PHE HA H 4.976 0.007 . 128 12 12 PHE HB2 H 2.978 0.015 . 129 12 12 PHE HB3 H 3.362 0.011 . 130 12 12 PHE HD1 H 7.220 0.008 . 131 12 12 PHE HD2 H 7.220 0.008 . 132 12 12 PHE HE1 H 7.144 0.008 . 133 12 12 PHE HE2 H 7.144 0.008 . 134 12 12 PHE HZ H 7.180 0.000 . 135 12 12 PHE CA C 53.779 0.000 . 136 12 12 PHE CB C 37.408 0.000 . 137 12 12 PHE CD1 C 128.659 0.000 . 138 12 12 PHE CE1 C 128.720 0.000 . 139 12 12 PHE CZ C 127.362 0.000 . 140 12 12 PHE N N 121.290 0.000 . 141 13 13 PRO HA H 4.420 0.005 . 142 13 13 PRO HB2 H 2.038 0.004 . 143 13 13 PRO HB3 H 2.451 0.007 . 144 13 13 PRO HG2 H 2.198 0.002 . 145 13 13 PRO HG3 H 2.101 0.003 . 146 13 13 PRO HD2 H 4.045 0.004 . 147 13 13 PRO HD3 H 4.045 0.004 . 148 13 13 PRO CA C 62.539 0.000 . 149 13 13 PRO CB C 29.111 0.016 . 150 13 13 PRO CG C 24.953 0.000 . 151 13 13 PRO CD C 48.567 0.000 . 152 14 14 ASP H H 7.770 0.001 . 153 14 14 ASP HA H 4.524 0.002 . 154 14 14 ASP HB2 H 2.759 0.016 . 155 14 14 ASP HB3 H 3.137 0.017 . 156 14 14 ASP CA C 50.860 0.000 . 157 14 14 ASP CB C 36.330 0.000 . 158 14 14 ASP N N 113.894 0.000 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H E.COSY' 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_2 _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 1 101 1 WMH C C 44.985 0.027 . 2 101 1 WMH H2 H 4.434 0.004 . 3 101 1 WMH H1 H 4.336 0.003 . 4 101 1 WMH H5 H 7.410 0.000 . 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 30671 >> _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 2 >> _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 8.386 4.426 1 T 6.164e+05 0.00e+00 a 0 H.1 HA2.1 >> 2 8.390 3.739 1 T 1.135e+06 0.00e+00 a 0 H.1 HA3.1 >> 3 7.866 4.267 1 T 4.303e+05 0.00e+00 a 0 H.2 HA.2 >> 4 7.866 4.429 1 T 3.937e+05 0.00e+00 a 0 H.2 HA2.1 >> 5 7.866 1.995 1 T 1.082e+06 0.00e+00 a 0 H.2 HB2.2 >> 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG2.2 >> 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG3.2 >> 7 7.866 1.652 1 T 4.825e+05 0.00e+00 a 0 H.2 HB3.2 >> 8 7.819 1.605 1 T 3.630e+05 0.00e+00 a 0 HE.2 HG3.2 >> 9 7.819 1.649 1 T 2.251e+05 0.00e+00 a 0 HE.2 HB3.2 >> 10 7.817 1.998 1 T 2.738e+05 0.00e+00 a 0 HE.2 HB2.2 >> 11 7.821 3.214 1 T 3.445e+05 0.00e+00 a 0 HE.2 HD2.2 >> 12 7.824 3.151 1 T 2.088e+05 0.00e+00 a 0 HE.2 HD3.2 >> 13 8.456 4.269 1 T 5.886e+06 0.00e+00 a 0 H.3 HA.2 >> 14 8.455 5.263 1 T 5.790e+05 0.00e+00 a 0 H.3 HA.3 >> 15 8.454 2.493 1 T 7.539e+05 0.00e+00 a 0 H.3 HB2.3 >> 16 8.453 2.293 1 T 1.693e+05 0.00e+00 a 0 H.3 HB3.3 >> 18 8.690 2.749 1 T 7.559e+05 0.00e+00 a 0 H.4 HB3.4 >> 19 8.690 5.264 1 T 2.971e+06 0.00e+00 a 0 H.4 HA.3 >> 20 8.718 4.355 1 T 6.170e+05 0.00e+00 a 0 H.5 HA.5 >> 21 8.714 1.933 1 T 2.946e+05 0.00e+00 a 0 H.5 HB2.5 >> 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD2.5 >> 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HB3.5 >> 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD3.5 >> 23 7.548 1.386 1 T -2.831e+04 0.00e+00 a 0 QZ.5 HG3.5 >> 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.5 >> 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.6 >> 25 7.529 3.687 1 T 2.780e+05 0.00e+00 a 0 H.6 HB3.6 >> 26 8.223 4.347 1 T 1.208e+06 0.00e+00 a 0 H.7 HA.6 >> 27 8.218 4.628 1 T 2.528e+05 0.00e+00 a 0 H.7 HA.7 >> 28 8.222 3.922 1 T 1.545e+06 0.00e+00 a 0 H.7 HB2.6 >> 29 8.222 3.686 1 T 3.553e+05 0.00e+00 a 0 H.7 HB3.6 >> 31 7.491 1.650 1 T -2.340e+05 0.00e+00 a 0 QZ.7 - >> 32 5.107 4.643 1 T 3.379e+05 0.00e+00 a 0 HA.8 HA.7 >> 33 3.588 1.807 1 T 6.626e+05 0.00e+00 a 0 HD2.8 HG3.8 >> 34 3.473 1.809 1 T 6.440e+05 0.00e+00 a 0 HD3.8 HG3.8 >> 35 3.587 1.956 1 T 7.404e+05 0.00e+00 a 0 HD2.8 HG2.8 >> 36 3.471 1.944 1 T 1.119e+06 0.00e+00 a 0 HD3.8 HG2.8 >> 37 2.408 5.106 1 T 7.608e+05 0.00e+00 a 0 HB2.8 HA.8 >> 38 2.115 5.105 1 T 6.663e+05 0.00e+00 a 0 HB3.8 HA.8 >> 39 1.930 5.098 1 T 1.958e+05 0.00e+00 a 0 HG2.8 HA.8 >> 40 3.778 5.106 1 T 1.752e+06 0.00e+00 a 0 HD3.9 HA.8 >> 41 3.691 5.105 1 T 1.269e+06 0.00e+00 a 0 HD2.9 HA.8 >> 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.6 >> 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.9 >> 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.6 >> 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.9 >> 43 3.780 2.126 1 T 1.212e+06 0.00e+00 a 0 HD3.9 HG2.9 >> 44 3.687 2.128 1 T 9.568e+05 0.00e+00 a 0 HD2.9 HG2.9 >> 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG3.9 HA.9 >> 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG2.9 HA.9 >> 46 1.925 4.346 1 T 6.480e+05 0.00e+00 a 0 - - >> 47 2.259 4.336 1 T 9.276e+05 0.00e+00 a 0 HB2.9 HA.9 >> 48 7.311 4.333 1 T 3.215e+06 0.00e+00 a 0 H.10 HA.9 >> 49 7.308 1.489 1 T 4.614e+05 0.00e+00 a 0 H.10 HB.10 >> 50 8.446 4.283 1 T 4.885e+06 0.00e+00 a 0 H.11 HA.10 >> 51 8.445 5.388 1 T 5.723e+05 0.00e+00 a 0 H.11 HA.11 >> 52 8.445 2.923 1 T 5.570e+05 0.00e+00 a 0 H.11 HB3.11 >> 53 8.968 4.979 1 T 2.854e+05 0.00e+00 a 0 H.12 HA.12 >> 54 8.957 2.978 1 T 1.312e+06 0.00e+00 a 0 H.12 HB3.12 >> 55 8.957 5.393 1 T 2.830e+06 0.00e+00 a 0 H.12 HA.11 >> 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD3.13 HA.12 >> 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD2.13 HA.12 >> 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD3.13 HG3.13 >> 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD3.13 HG2.13 >> 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD2.13 >> 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD3.13 >> 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD3.13 >> 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD2.13 >> 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD3.13 >> 63 7.767 4.423 1 T 2.118e+05 0.00e+00 a 0 H.14 HA.13 >> 64 7.769 4.528 1 T 5.205e+05 0.00e+00 a 0 H.14 HA.14 >> 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD2.13 >> 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD3.13 >> 66 7.772 3.137 1 T 1.672e+05 0.00e+00 a 0 H.14 HB2.14 >> 67 7.770 2.762 1 T 7.134e+05 0.00e+00 a 0 H.14 HB3.14 >> 68 8.392 4.526 1 T 3.465e+05 0.00e+00 a 0 H.1 HA.14 >> 69 8.455 4.336 1 T 8.313e+05 0.00e+00 a 0 H.3 HG3.3 >> 70 8.689 5.394 1 T 2.640e+05 0.00e+00 a 0 H.4 HA.11 >> 71 8.957 5.261 1 T 2.085e+05 0.00e+00 a 0 H.12 HA.3 >> 72 8.957 3.190 1 T 6.494e+05 0.00e+00 a 0 H.12 HB2.11 >> 73 8.716 4.726 1 T 1.072e+06 0.00e+00 a 0 H.5 HA.4 >> 74 8.690 3.012 1 T 3.707e+05 0.00e+00 a 0 H.4 HB2.4 >> 75 8.713 3.017 1 T 3.846e+05 0.00e+00 a 0 H.5 HB2.4 >> 76 8.691 2.276 1 T 4.303e+05 0.00e+00 a 0 H.4 HB3.3 >> 77 8.694 2.479 1 T 1.063e+05 0.00e+00 a 0 H.4 HB2.3 >> 78 8.955 3.359 1 T 2.753e+05 0.00e+00 a 0 H.12 HB2.12 >> 79 2.952 4.634 1 T 1.868e+05 0.00e+00 a 0 - - >> 80 7.222 3.371 1 T 3.128e+05 0.00e+00 a 0 QD.12 HB2.12 >> 81 7.218 2.979 1 T 5.706e+05 0.00e+00 a 0 QD.12 HB3.12 >> 82 7.216 4.966 1 T 1.883e+05 0.00e+00 a 0 QD.12 HA.12 >> 84 7.052 3.015 1 T 6.258e+05 0.00e+00 a 0 QD.4 HB2.4 >> 85 7.054 2.750 1 T 5.324e+05 0.00e+00 a 0 QD.4 HB3.4 >> 87 7.046 6.756 1 T 6.573e+06 0.00e+00 a 0 QD.4 QE.4 >> 88 7.404 3.189 1 T 2.792e+05 0.00e+00 a 0 HZ2.3 HB2.11 >> 89 7.404 2.920 1 T 1.082e+06 0.00e+00 a 0 HZ2.3 HB3.11 >> 90 7.401 1.903 1 T 2.646e+05 0.00e+00 a 0 HZ2.3 HB3.9 >> 91 7.404 4.291 1 T 1.860e+05 0.00e+00 a 0 HZ2.3 HA.10 >> 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD3.13 >> 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD2.13 >> 94 7.217 1.989 1 T 2.538e+05 0.00e+00 a 0 QD.12 HB2.2 >> 95 7.152 0.605 1 T 3.404e+05 0.00e+00 a 0 QE.12 QG2.10 >> 96 7.772 3.366 1 T 4.703e+05 0.00e+00 a 0 H.14 HB2.12 >> 97 7.770 2.985 1 T 3.267e+05 0.00e+00 a 0 H.14 HB3.12 >> 98 7.865 2.978 1 T 3.460e+05 0.00e+00 a 0 H.2 HB3.12 >> 99 7.865 3.729 1 T 2.048e+05 0.00e+00 a 0 H.2 HA3.1 >> 100 8.457 1.674 1 T 2.369e+05 0.00e+00 a 0 H.3 - >> 101 7.770 2.035 1 T 2.261e+05 0.00e+00 a 0 H.14 HB3.13 >> 102 7.307 2.747 1 T 2.134e+05 0.00e+00 a 0 H.10 HB3.4 >> 103 7.307 1.903 1 T 2.064e+05 0.00e+00 a 0 H.10 HB3.9 >> 104 7.313 2.244 1 T 2.007e+05 0.00e+00 a 0 H.10 HB2.9 >> 105 8.689 7.311 1 T 4.242e+05 0.00e+00 a 0 H.4 H.10 >> 106 8.392 7.866 1 T 6.421e+05 0.00e+00 a 0 H.1 H.2 >> 107 8.391 7.772 1 T 6.048e+05 0.00e+00 a 0 H.1 H.14 >> 108 7.866 8.392 1 T 9.931e+05 0.00e+00 a 0 H.2 H.1 >> 109 7.771 8.393 1 T 8.607e+05 0.00e+00 a 0 H.14 H.1 >> 110 7.865 8.952 1 T 2.519e+05 0.00e+00 a 0 H.2 H.12 >> 111 7.309 8.693 1 T 5.071e+05 0.00e+00 a 0 H.10 H.4 >> 112 7.404 8.447 1 T 4.816e+05 0.00e+00 a 0 HZ2.3 H.11 >> 114 7.528 8.714 1 T 3.610e+05 0.00e+00 a 0 H.6 H.5 >> 115 7.053 8.692 1 T 3.328e+05 0.00e+00 a 0 QD.4 H.4 >> 116 7.217 8.961 1 T 3.252e+05 0.00e+00 a 0 QD.12 H.12 >> 117 8.956 7.220 1 T 1.973e+05 0.00e+00 a 0 H.12 QD.12 >> 118 8.718 7.527 1 T 1.656e+05 0.00e+00 a 0 H.5 H.6 >> 119 8.688 7.057 1 T 1.974e+05 0.00e+00 a 0 H.4 QD.4 >> 120 6.761 7.054 1 T 7.816e+06 0.00e+00 a 0 QE.4 QD.4 >> 121 7.218 7.135 1 T 7.448e+06 0.00e+00 a 0 QD.12 QE.12 >> 122 8.957 4.342 1 T 1.438e+05 0.00e+00 a 0 H.12 - >> 123 8.442 3.206 1 T 1.126e+05 0.00e+00 a 0 H.11 HB2.11 >> 124 8.444 3.348 1 T 1.093e+05 0.00e+00 a 0 H.11 HB2.12 >> 125 8.394 2.976 1 T 1.251e+05 0.00e+00 a 0 H.1 HB3.12 >> 126 7.525 2.760 1 T 1.264e+05 0.00e+00 a 0 H.6 HB3.14 >> 127 7.523 3.919 1 T 1.233e+05 0.00e+00 a 0 H.6 HB2.6 >> 128 8.441 1.496 1 T 1.464e+05 0.00e+00 a 0 H.11 HG2.5 >> 129 8.447 0.612 1 T 1.947e+05 0.00e+00 a 0 H.11 QG2.10 >> 130 7.049 0.614 1 T 1.548e+05 0.00e+00 a 0 - - >> 131 6.767 2.759 1 T 9.907e+04 0.00e+00 a 0 QE.4 HB3.4 >> 132 6.753 1.667 1 T 1.829e+05 0.00e+00 a 0 QE.4 HB3.2 >> 133 7.172 0.767 1 T 1.695e+05 0.00e+00 a 0 - - >> 134 7.212 1.665 1 T 1.423e+05 0.00e+00 a 0 QD.12 HB3.2 >> 135 5.396 5.260 1 T 5.310e+05 0.00e+00 a 0 HA.11 HA.3 >> 136 5.261 5.396 1 T 5.211e+05 0.00e+00 a 0 HA.3 HA.11 >> 137 5.264 4.335 1 T 2.109e+05 0.00e+00 a 0 HA.3 HG3.3 >> 138 5.393 4.333 1 T 1.918e+05 0.00e+00 a 0 HA.11 - >> 139 5.390 3.190 1 T 6.574e+05 0.00e+00 a 0 HA.11 HB2.11 >> 140 5.369 2.921 1 T 2.807e+05 0.00e+00 a 0 HA.11 HB3.11 >> 141 5.107 3.781 1 T 2.880e+05 0.00e+00 a 0 HA.8 HD3.9 >> 142 5.106 3.690 1 T 1.306e+05 0.00e+00 a 0 HA.8 HD2.9 >> 143 5.095 2.408 1 T 2.363e+05 0.00e+00 a 0 HA.8 HB2.8 >> 144 5.102 2.107 1 T 1.051e+05 0.00e+00 a 0 HA.8 HB3.8 >> 145 5.261 2.276 1 T 2.390e+05 0.00e+00 a 0 HA.3 HB3.3 >> 146 5.247 2.486 1 T 2.110e+05 0.00e+00 a 0 HA.3 HB2.3 >> 147 4.993 2.976 1 T 1.550e+05 0.00e+00 a 0 HA.12 HB3.12 >> 148 4.441 3.739 1 T 2.425e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 149 4.355 3.685 1 T 4.191e+05 0.00e+00 a 0 HA.6 HB3.6 >> 150 4.348 3.922 1 T 1.909e+05 0.00e+00 a 0 HA.6 HB2.6 >> 151 4.435 4.333 1 T 1.442e+06 0.00e+00 a 0 HG2.3 HG3.3 >> 152 4.342 3.190 1 T 1.991e+05 0.00e+00 a 0 HA.6 HB2.11 >> 153 4.426 2.476 1 T 1.798e+05 0.00e+00 a 0 HA2.1 HB2.3 >> 157 4.348 1.933 1 T 1.348e+05 0.00e+00 a 0 HA.5 HB2.5 >> 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HD3.5 >> 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HB3.5 >> 159 1.931 1.390 1 T -6.178e+05 0.00e+00 a 0 - - >> 160 4.283 0.609 1 T 1.108e+05 0.00e+00 a 0 HA.10 QG2.10 >> 162 1.496 0.896 1 T 9.286e+05 0.00e+00 a 0 HB.10 HG13.10 >> 163 1.490 0.758 1 T 1.213e+05 0.00e+00 a 0 HB.10 QD1.10 >> 164 1.489 0.611 1 T -7.452e+05 0.00e+00 a 0 HB.10 QG2.10 >> 166 1.316 0.611 1 T 5.435e+04 0.00e+00 a 0 - QG2.10 >> 167 1.328 0.754 1 T 2.546e+06 0.00e+00 a 0 HG12.10 QD1.10 >> 168 1.327 0.896 1 T 1.788e+06 0.00e+00 a 0 HG12.10 HG13.10 >> 169 0.883 0.754 1 T 8.971e+06 0.00e+00 a 0 HG13.10 QD1.10 >> 170 2.035 0.940 1 T 1.219e+06 0.00e+00 a 0 - - >> 172 2.054 0.883 1 T 6.901e+05 0.00e+00 a 0 - - >> 174 7.303 1.326 1 T 8.014e+04 0.00e+00 a 0 H.10 HG12.10 >> 175 4.288 0.892 1 T 7.789e+04 0.00e+00 a 0 HA.10 HG13.10 >> 176 4.288 1.306 1 T 8.565e+04 0.00e+00 a 0 HA.10 HG12.10 >> 177 3.140 1.593 1 T 7.881e+05 0.00e+00 a 0 HD3.2 HG2.2 >> 178 3.210 1.663 1 T 2.377e+05 0.00e+00 a 0 HD2.2 HB3.2 >> 180 3.207 1.581 1 T 6.489e+05 0.00e+00 a 0 HD2.2 HG2.2 >> 181 3.776 2.404 1 T 1.162e+05 0.00e+00 a 0 HD3.9 HB2.8 >> 182 3.683 2.410 1 T 1.334e+05 0.00e+00 a 0 HD2.9 HB2.8 >> 183 4.347 2.264 1 T 3.165e+05 0.00e+00 a 0 - - >> 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD3.13 HB3.12 >> 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD2.13 HB3.12 >> 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD3.13 HB2.12 >> 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD2.13 HB2.12 >> 186 3.911 3.687 1 T 8.880e+06 0.00e+00 a 0 HB2.6 HB3.6 >> 189 3.368 2.981 1 T 1.785e+06 0.00e+00 a 0 HB2.12 HB3.12 >> 190 3.176 2.923 1 T 1.022e+07 0.00e+00 a 0 HB2.11 HB3.11 >> 191 3.005 2.746 1 T 9.769e+06 0.00e+00 a 0 HB2.4 HB3.4 >> 192 2.929 3.187 1 T 9.185e+06 0.00e+00 a 0 HB3.11 HB2.11 >> 193 2.754 3.015 1 T 9.188e+06 0.00e+00 a 0 HB3.4 HB2.4 >> 194 2.479 2.278 1 T 1.212e+07 0.00e+00 a 0 HB2.3 HB3.3 >> 195 2.397 2.109 1 T 4.740e+06 0.00e+00 a 0 HB2.8 HB3.8 >> 196 3.582 3.476 1 T 1.258e+07 0.00e+00 a 0 - - >> 197 1.936 1.806 1 T 8.457e+06 0.00e+00 a 0 HG2.8 HG3.8 >> 198 1.925 1.694 1 T 4.953e+06 0.00e+00 a 0 - - >> 199 1.677 1.494 1 T 4.349e+06 0.00e+00 a 0 - - >> 200 8.439 7.398 1 T 1.308e+05 0.00e+00 a 0 - - >> 201 7.313 4.281 1 T 1.140e+06 0.00e+00 a 0 H.10 HA.10 >> 202 8.702 1.479 1 T 1.321e+05 0.00e+00 a 0 H.5 HG2.5 >> 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB2.7 >> 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB3.7 >> 204 7.308 0.892 1 T 1.581e+05 0.00e+00 a 0 H.10 HG13.10 >> 205 7.315 0.616 1 T 2.156e+05 0.00e+00 a 0 H.10 QG2.10 >> 206 4.277 2.002 1 T 1.922e+05 0.00e+00 a 0 - - >> 207 4.257 1.672 1 T 1.717e+05 0.00e+00 a 0 - - >> 208 4.265 1.596 1 T 2.674e+05 0.00e+00 a 0 - - >> 209 4.274 1.490 1 T 1.986e+05 0.00e+00 a 0 - - >> 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD2.13 HB2.13 >> 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD3.13 HB2.13 >> 211 3.785 2.252 1 T 2.191e+05 0.00e+00 a 0 HD3.9 HB2.9 >> 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD2.7 >> 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD3.7 >> 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD2.7 >> 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD3.7 >> 213 2.420 1.808 1 T 9.362e+05 0.00e+00 a 0 HB2.8 HG3.8 >> 214 2.423 1.946 1 T 3.360e+05 0.00e+00 a 0 HB2.8 HG2.8 >> 215 2.457 2.037 1 T 2.024e+06 0.00e+00 a 0 HB2.13 HB3.13 >> 216 2.238 1.910 1 T 1.772e+06 0.00e+00 a 0 HB2.9 HB3.9 >> 217 1.992 1.664 1 T 1.894e+06 0.00e+00 a 0 HB2.2 HB3.2 >> 218 2.105 1.912 1 T 1.102e+06 0.00e+00 a 0 - - >> 219 2.151 1.906 1 T 3.347e+05 0.00e+00 a 0 - - >> 220 1.732 1.236 1 T 2.989e+05 0.00e+00 a 0 - - >> 221 3.914 4.346 1 T 1.054e+06 0.00e+00 a 0 HB2.6 HA.6 >> 222 3.748 4.425 1 T 4.749e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 223 3.720 4.425 1 T 4.814e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD2.13 >> 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD3.13 >> 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD3.13 >> 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 226 3.204 4.337 1 T 7.409e+05 0.00e+00 a 0 HB2.11 - >> 227 3.172 4.338 1 T 9.593e+05 0.00e+00 a 0 HB2.11 - >> 228 3.160 4.525 1 T 4.700e+05 0.00e+00 a 0 HB2.14 HA.14 >> 229 3.117 4.525 1 T 5.787e+05 0.00e+00 a 0 HB2.14 HA.14 >> 230 2.778 4.526 1 T 4.598e+05 0.00e+00 a 0 HB3.14 HA.14 >> 231 2.737 4.526 1 T 3.867e+05 0.00e+00 a 0 HB3.14 HA.14 >> 232 2.289 5.263 1 T 4.713e+05 0.00e+00 a 0 HB3.3 HA.3 >> 233 3.380 4.973 1 T 4.684e+05 0.00e+00 a 0 HB2.12 HA.12 >> 234 3.348 4.972 1 T 5.419e+05 0.00e+00 a 0 HB2.12 HA.12 >> 235 3.177 5.393 1 T 7.590e+05 0.00e+00 a 0 HB2.11 HA.11 >> 236 1.705 4.642 1 T 7.467e+05 0.00e+00 a 0 HB2.7 HA.7 >> 237 2.465 4.428 1 T 1.196e+06 0.00e+00 a 0 HB2.13 HA.13 >> 238 2.288 4.435 1 T 7.043e+05 0.00e+00 a 0 - - >> 239 2.116 3.782 1 T 1.124e+06 0.00e+00 a 0 HG2.9 HD3.9 >> 240 1.935 3.476 1 T 1.241e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 241 1.807 3.475 1 T 7.628e+05 0.00e+00 a 0 HG3.8 HD3.8 >> 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG3.2 HA.2 >> 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG2.2 HA.2 >> 243 1.792 2.406 1 T 1.192e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 244 2.023 2.448 1 T 2.041e+06 0.00e+00 a 0 - - >> 245 4.334 7.529 1 T 6.506e+05 0.00e+00 a 0 - - >> 246 4.335 7.313 1 T 6.929e+05 0.00e+00 a 0 - - >> 247 4.281 7.312 1 T 6.382e+05 0.00e+00 a 0 - - >> 248 4.273 8.451 1 T 1.914e+06 0.00e+00 a 0 - - >> 249 3.746 8.392 1 T 8.500e+05 0.00e+00 a 0 - - >> 250 3.724 8.389 1 T 8.235e+05 0.00e+00 a 0 - - >> 251 3.914 8.224 1 T 1.021e+06 0.00e+00 a 0 - - >> 252 3.689 8.220 1 T 5.524e+05 0.00e+00 a 0 - - >> 253 2.750 8.697 1 T 4.643e+05 0.00e+00 a 0 - - >> 254 2.478 8.457 1 T 4.574e+05 0.00e+00 a 0 - - >> 255 1.692 8.718 1 T 6.114e+05 0.00e+00 a 0 - - >> 256 1.692 8.223 1 T 6.455e+05 0.00e+00 a 0 - - >> 257 1.993 7.864 1 T 5.170e+05 0.00e+00 a 0 - - >> 258 1.670 7.867 1 T 3.524e+05 0.00e+00 a 0 - - >> 259 1.597 7.861 1 T 4.426e+05 0.00e+00 a 0 - - >> 260 2.923 8.446 1 T 4.796e+05 0.00e+00 a 0 - - >> 261 3.202 8.958 1 T 2.946e+05 0.00e+00 a 0 - - >> 262 3.172 8.959 1 T 4.139e+05 0.00e+00 a 0 - - >> 263 2.974 8.959 1 T 8.239e+05 0.00e+00 a 0 - - >> 264 3.028 8.720 1 T 2.092e+05 0.00e+00 a 0 - - >> 265 3.001 8.694 1 T 4.282e+05 0.00e+00 a 0 - - >> 266 5.392 8.959 1 T 1.211e+06 0.00e+00 a 0 - - >> 267 5.264 8.690 1 T 8.679e+05 0.00e+00 a 0 - - >> 268 5.260 8.455 1 T 4.467e+05 0.00e+00 a 0 - - >> 269 5.392 8.445 1 T 3.850e+05 0.00e+00 a 0 - - >> 270 1.483 7.314 1 T 3.958e+05 0.00e+00 a 0 - - >> 271 1.599 3.213 1 T 7.720e+05 0.00e+00 a 0 - - >> 272 1.595 3.138 1 T 7.184e+05 0.00e+00 a 0 - - >> 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE2.7 >> 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE3.7 >> 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE2.7 >> 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE3.7 >> 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE2.5 >> 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE3.5 >> 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE2.5 >> 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE3.5 >> 275 2.285 2.490 1 T 1.326e+07 0.00e+00 a 0 HB3.3 HB2.3 >> 276 2.117 2.409 1 T 6.980e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 277 3.982 3.869 1 T 3.619e+05 0.00e+00 a 0 - - >> 278 3.996 3.822 1 T 2.925e+05 0.00e+00 a 0 - - >> 279 8.957 7.867 1 T 1.537e+05 0.00e+00 a 0 H.12 H.2 >> 280 8.959 8.388 1 T 1.225e+05 0.00e+00 a 0 H.12 H.1 >> 281 8.458 7.200 1 T 1.308e+05 0.00e+00 a 0 H.3 - >> 282 8.224 7.525 1 T 1.698e+05 0.00e+00 a 0 H.7 H.6 >> 283 7.404 8.876 1 T 2.682e+05 0.00e+00 a 0 - - >> 284 7.530 1.936 1 T 1.591e+05 0.00e+00 a 0 H.6 HB2.5 >> 285 6.748 0.864 1 T 1.463e+05 0.00e+00 a 0 QE.4 - >> 286 6.754 1.199 1 T 1.415e+05 0.00e+00 a 0 QE.4 - >> 287 6.748 1.986 1 T 1.353e+05 0.00e+00 a 0 QE.4 HB2.2 >> 288 6.761 3.681 1 T 1.923e+05 0.00e+00 a 0 QE.4 HB3.6 >> 289 3.692 3.919 1 T 8.476e+06 0.00e+00 a 0 HB3.6 HB2.6 >> 290 2.948 5.401 1 T 3.724e+05 0.00e+00 a 0 HB3.11 HA.11 >> 291 2.927 5.359 1 T 2.021e+05 0.00e+00 a 0 - - >> 292 3.197 5.395 1 T 7.474e+05 0.00e+00 a 0 - - >> 293 2.757 3.199 1 T 5.574e+05 0.00e+00 a 0 HB3.14 - >> 294 2.785 3.136 1 T 3.221e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 295 2.728 3.133 1 T 1.666e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 296 2.735 3.116 1 T 1.262e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 297 3.148 2.804 1 T 1.230e+06 0.00e+00 a 0 - - >> 298 3.162 2.780 1 T 1.176e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 299 3.112 2.762 1 T 2.949e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 300 3.145 2.700 1 T 6.394e+05 0.00e+00 a 0 HB2.14 - >> 301 2.973 4.975 1 T 3.072e+05 0.00e+00 a 0 HB3.12 HA.12 >> 302 3.001 3.361 1 T 2.736e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 303 2.950 3.358 1 T 2.000e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 304 2.975 3.341 1 T 2.209e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 305 2.485 5.258 1 T 2.098e+05 0.00e+00 a 0 - - >> 306 3.015 4.720 1 T 2.152e+05 0.00e+00 a 0 - - >> 307 2.750 4.733 1 T 1.891e+05 0.00e+00 a 0 - - >> 308 2.757 7.056 1 T 2.572e+05 0.00e+00 a 0 - - >> 309 3.000 7.055 1 T 3.507e+05 0.00e+00 a 0 - - >> 310 1.492 4.347 1 T 1.238e+05 0.00e+00 a 0 - - >> 311 1.693 4.352 1 T 2.380e+05 0.00e+00 a 0 - - >> 312 1.369 1.928 1 T 3.256e+05 0.00e+00 a 0 HG3.5 HB2.5 >> 313 1.475 1.933 1 T 5.263e+05 0.00e+00 a 0 HG2.5 HB2.5 >> 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD2.5 HB2.5 >> 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD3.5 HB2.5 >> 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HB3.5 HB2.5 >> 315 1.813 1.940 1 T 8.705e+06 0.00e+00 a 0 HG3.8 HG2.8 >> 316 1.392 1.489 1 T 8.064e+06 0.00e+00 a 0 HG3.5 HG2.5 >> 317 1.484 1.384 1 T 8.352e+06 0.00e+00 a 0 HG2.5 HG3.5 >> 318 1.501 1.684 1 T 7.328e+06 0.00e+00 a 0 - - >> 319 1.391 1.662 1 T 3.691e+06 0.00e+00 a 0 - - >> 320 1.690 1.239 1 T 4.818e+05 0.00e+00 a 0 - - >> 321 1.984 4.264 1 T 3.219e+05 0.00e+00 a 0 - - >> 322 1.657 4.272 1 T 3.721e+05 0.00e+00 a 0 - - >> 323 1.673 3.202 1 T 1.815e+05 0.00e+00 a 0 HB3.2 HD2.2 >> 324 3.479 3.587 1 T 1.259e+07 0.00e+00 a 0 HD3.8 HD2.8 >> 325 3.472 2.408 1 T 1.438e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 326 1.833 3.588 1 T 3.508e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 327 1.788 3.588 1 T 5.167e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 328 1.976 3.589 1 T 4.457e+05 0.00e+00 a 0 - - >> 329 1.944 3.572 1 T 4.635e+05 0.00e+00 a 0 HG2.8 HD2.8 >> 330 1.930 2.403 1 T 7.167e+05 0.00e+00 a 0 HG2.8 HB2.8 >> 331 2.099 1.808 1 T 5.127e+05 0.00e+00 a 0 HB3.8 HG3.8 >> 332 1.811 2.102 1 T 6.927e+05 0.00e+00 a 0 HG3.8 HB3.8 >> 333 1.954 2.104 1 T 5.389e+05 0.00e+00 a 0 HG2.8 HB3.8 >> 334 2.031 4.413 1 T 2.902e+05 0.00e+00 a 0 HB3.13 HA.13 >> 335 2.097 4.425 1 T 2.370e+05 0.00e+00 a 0 HG2.13 HA.13 >> 336 2.196 4.413 1 T 1.914e+05 0.00e+00 a 0 HG3.13 HA.13 >> 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD2.13 >> 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 338 2.040 2.449 1 T 8.403e+05 0.00e+00 a 0 HB3.13 HB2.13 >> 339 2.201 2.436 1 T 8.570e+05 0.00e+00 a 0 HG3.13 HB2.13 >> 340 2.438 2.197 1 T 5.303e+05 0.00e+00 a 0 - - >> 341 2.199 2.043 1 T 3.683e+06 0.00e+00 a 0 HG3.13 HB3.13 >> 342 2.215 1.976 1 T 7.279e+05 0.00e+00 a 0 - - >> 343 2.035 2.198 1 T 1.556e+06 0.00e+00 a 0 HB3.13 HG3.13 >> 344 2.247 3.777 1 T 2.275e+05 0.00e+00 a 0 HB2.9 HD3.9 >> 345 2.151 3.690 1 T 8.621e+05 0.00e+00 a 0 HG2.9 HD2.9 >> 346 2.115 3.679 1 T 8.331e+05 0.00e+00 a 0 HG3.9 HD2.9 >> 347 1.925 3.689 1 T 2.854e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG2.9 >> 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG3.9 >> 349 1.914 2.248 1 T 2.175e+06 0.00e+00 a 0 HB3.9 HB2.9 >> 350 2.477 4.343 1 T 3.915e+05 0.00e+00 a 0 HB2.3 HG3.3 >> 351 2.296 4.337 1 T 5.725e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 352 1.489 4.284 1 T 3.536e+05 0.00e+00 a 0 HB.10 HA.10 >> 353 1.326 4.282 1 T 1.595e+05 0.00e+00 a 0 HG12.10 HA.10 >> 354 0.606 4.293 1 T 4.548e+05 0.00e+00 a 0 QG2.10 HA.10 >> 355 0.762 4.288 1 T 3.110e+05 0.00e+00 a 0 QD1.10 HA.10 >> 356 0.757 0.892 1 T 1.369e+07 0.00e+00 a 0 QD1.10 HG13.10 >> 357 0.877 1.312 1 T 1.738e+06 0.00e+00 a 0 HG13.10 HG12.10 >> 358 0.876 1.486 1 T 8.531e+05 0.00e+00 a 0 HG13.10 HB.10 >> 359 0.751 1.483 1 T 4.301e+05 0.00e+00 a 0 QD1.10 HB.10 >> 360 0.745 1.314 1 T 4.061e+06 0.00e+00 a 0 QD1.10 HG12.10 >> 361 0.601 1.332 1 T 3.245e+05 0.00e+00 a 0 QG2.10 HG12.10 >> 362 0.631 1.479 1 T 5.532e+04 0.00e+00 a 0 QG2.10 HB.10 >> 363 0.579 1.485 1 T 5.082e+05 0.00e+00 a 0 QG2.10 HB.10 >> 364 0.607 2.761 1 T 3.106e+05 0.00e+00 a 0 QG2.10 HB3.14 >> 365 0.604 7.147 1 T 3.365e+05 0.00e+00 a 0 QG2.10 QE.12 >> 366 1.484 2.756 1 T 2.160e+05 0.00e+00 a 0 HB.10 HB3.14 >> 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB3.7 >> 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB2.7 >> 369 1.232 1.598 1 T 9.709e+04 0.00e+00 a 0 - - >> 370 1.616 1.995 1 T 6.784e+05 0.00e+00 a 0 - - >> 371 1.580 1.992 1 T 3.506e+05 0.00e+00 a 0 - - >> 372 1.987 2.246 1 T 5.913e+05 0.00e+00 a 0 - - >> 373 2.912 2.791 1 T 6.468e+05 0.00e+00 a 0 - - >> 374 2.882 3.018 1 T 1.350e+06 0.00e+00 a 0 - - >> 375 1.919 2.135 1 T 2.097e+06 0.00e+00 a 0 HB3.9 HG2.9 >> 376 3.778 4.642 1 T 3.735e+05 0.00e+00 a 0 HD3.9 HA.7 >> 377 3.692 4.647 1 T 2.220e+05 0.00e+00 a 0 HD2.9 HA.7 >> 378 3.590 4.641 1 T 1.859e+05 0.00e+00 a 0 HD2.8 HA.7 >> 379 3.792 4.575 1 T 2.149e+05 0.00e+00 a 0 - - >> 380 7.057 4.732 1 T 2.028e+05 0.00e+00 a 0 QD.4 HA.4 >> 382 7.056 0.900 1 T 1.842e+05 0.00e+00 a 0 QD.4 HG13.10 >> 383 7.214 5.269 1 T 1.719e+05 0.00e+00 a 0 QD.12 HA.3 >> 384 7.216 5.393 1 T 1.896e+05 0.00e+00 a 0 QD.12 HA.11 >> 385 7.210 5.595 1 T 2.018e+05 0.00e+00 a 0 - - >> 386 7.406 5.394 1 T 1.262e+05 0.00e+00 a 0 HZ2.3 HA.11 >> 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HD2.5 >> 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HB3.5 >> 389 7.048 1.814 1 T 1.080e+05 0.00e+00 a 0 QD.4 HG3.8 >> 390 7.229 1.132 1 T 1.495e+05 0.00e+00 a 0 - - >> 391 7.232 1.347 1 T 1.342e+05 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 . . 12 ppm . . . 4.76 . . 30671 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30671 1 >> >> stop_ >> >>save_ >> ; save_