data_30669 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of triazole bridged matriptase inhibitor ; _BMRB_accession_number 30669 _BMRB_flat_file_name bmr30669.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 Durek T. . . 4 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" 91 "13C chemical shifts" 47 "15N chemical shifts" 13 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-THR-LYS-SER-ILE-PRO-PRO-ARG-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 1515.735 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRATKSIPPRAFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 ALA 4 THR 5 LYS 6 SER 7 ILE 8 PRO 9 PRO 10 ARG 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 8.477 0.001 . 2 1 1 GLY HA2 H 4.441 0.007 . 3 1 1 GLY HA3 H 3.718 0.002 . 4 1 1 GLY CA C 42.224 0.010 . 5 1 1 GLY N N 108.758 0.000 . 6 2 2 ARG H H 7.935 0.001 . 7 2 2 ARG HA H 4.386 0.004 . 8 2 2 ARG HB2 H 1.860 0.004 . 9 2 2 ARG HB3 H 2.019 0.004 . 10 2 2 ARG HG2 H 1.621 0.009 . 11 2 2 ARG HG3 H 1.621 0.009 . 12 2 2 ARG HD2 H 3.163 0.006 . 13 2 2 ARG HD3 H 3.162 0.008 . 14 2 2 ARG HE H 7.679 0.001 . 15 2 2 ARG CA C 54.519 0.000 . 16 2 2 ARG CB C 28.269 0.017 . 17 2 2 ARG CG C 25.393 0.000 . 18 2 2 ARG CD C 40.660 0.000 . 19 2 2 ARG N N 121.724 0.000 . 20 2 2 ARG NE N 125.302 0.000 . 21 3 3 ALA H H 8.758 0.002 . 22 3 3 ALA HA H 5.694 0.001 . 23 3 3 ALA HB H 2.245 0.005 . 24 3 3 ALA HB H 2.637 0.003 . 25 3 3 ALA CA C 51.366 0.000 . 26 3 3 ALA CB C 36.540 0.003 . 27 3 3 ALA N N 121.510 0.000 . 28 4 4 THR H H 8.780 0.002 . 29 4 4 THR HA H 4.483 0.001 . 30 4 4 THR HB H 4.483 0.002 . 31 4 4 THR HG2 H 1.296 0.002 . 32 4 4 THR CA C 57.971 0.000 . 33 4 4 THR CB C 67.875 0.000 . 34 4 4 THR CG2 C 19.609 0.000 . 35 4 4 THR N N 112.986 0.000 . 36 5 5 LYS H H 8.557 0.000 . 37 5 5 LYS HA H 4.514 0.008 . 38 5 5 LYS HB2 H 1.648 0.002 . 39 5 5 LYS HB3 H 2.040 0.001 . 40 5 5 LYS HG2 H 1.411 0.000 . 41 5 5 LYS HG3 H 1.503 0.001 . 42 5 5 LYS HD2 H 1.682 0.005 . 43 5 5 LYS HD3 H 1.682 0.005 . 44 5 5 LYS HE2 H 3.018 0.001 . 45 5 5 LYS HE3 H 3.018 0.001 . 46 5 5 LYS HZ H 7.525 0.001 . 47 5 5 LYS CA C 52.381 0.000 . 48 5 5 LYS CB C 28.306 0.010 . 49 5 5 LYS CG C 22.141 0.017 . 50 5 5 LYS CD C 26.220 0.000 . 51 5 5 LYS CE C 39.549 0.000 . 52 5 5 LYS N N 119.956 0.000 . 53 6 6 SER H H 7.214 0.002 . 54 6 6 SER HA H 4.349 0.003 . 55 6 6 SER HB2 H 3.741 0.003 . 56 6 6 SER HB3 H 3.879 0.003 . 57 6 6 SER CA C 54.666 0.000 . 58 6 6 SER CB C 62.612 0.009 . 59 6 6 SER N N 113.722 0.000 . 60 7 7 ILE H H 8.243 0.003 . 61 7 7 ILE HA H 4.275 0.001 . 62 7 7 ILE HB H 1.775 0.002 . 63 7 7 ILE HG12 H 1.041 0.005 . 64 7 7 ILE HG13 H 1.438 0.005 . 65 7 7 ILE HG2 H 0.821 0.003 . 66 7 7 ILE HD1 H 0.823 0.003 . 67 7 7 ILE CA C 55.092 0.000 . 68 7 7 ILE CB C 36.698 0.000 . 69 7 7 ILE CG1 C 24.268 0.005 . 70 7 7 ILE CG2 C 14.253 0.000 . 71 7 7 ILE CD1 C 10.027 0.000 . 72 7 7 ILE N N 119.139 0.000 . 73 8 8 PRO HA H 5.081 0.004 . 74 8 8 PRO HB2 H 2.013 0.003 . 75 8 8 PRO HB3 H 2.438 0.003 . 76 8 8 PRO HG2 H 1.799 0.005 . 77 8 8 PRO HG3 H 1.940 0.004 . 78 8 8 PRO HD2 H 3.529 0.007 . 79 8 8 PRO HD3 H 3.529 0.007 . 80 8 8 PRO CA C 59.558 0.000 . 81 8 8 PRO CB C 30.346 0.013 . 82 8 8 PRO CG C 22.012 0.001 . 83 8 8 PRO CD C 47.252 0.000 . 84 9 9 PRO HA H 4.029 0.002 . 85 9 9 PRO HB2 H 1.483 0.005 . 86 9 9 PRO HB3 H 2.220 0.004 . 87 9 9 PRO HG2 H 2.108 0.001 . 88 9 9 PRO HG3 H 2.111 0.003 . 89 9 9 PRO HD2 H 3.689 0.003 . 90 9 9 PRO HD3 H 3.754 0.002 . 91 9 9 PRO CA C 60.579 0.000 . 92 9 9 PRO CB C 29.625 0.030 . 93 9 9 PRO CG C 24.693 0.000 . 94 9 9 PRO CD C 47.928 0.006 . 95 10 10 ARG H H 7.304 0.001 . 96 10 10 ARG HA H 4.315 0.003 . 97 10 10 ARG HB2 H 1.457 0.005 . 98 10 10 ARG HB3 H 1.457 0.005 . 99 10 10 ARG HG2 H 1.254 0.004 . 100 10 10 ARG HG3 H 1.372 0.006 . 101 10 10 ARG HD2 H 3.030 0.002 . 102 10 10 ARG HD3 H 3.030 0.001 . 103 10 10 ARG HE H 6.971 0.001 . 104 10 10 ARG CA C 51.285 0.000 . 105 10 10 ARG CB C 29.716 0.000 . 106 10 10 ARG CG C 24.278 0.003 . 107 10 10 ARG CD C 40.527 0.000 . 108 10 10 ARG N N 119.221 0.000 . 109 10 10 ARG NE N 124.894 0.000 . 110 11 11 ALA H H 8.599 0.002 . 111 11 11 ALA HA H 5.414 0.009 . 112 11 11 ALA HB H 2.973 0.004 . 113 11 11 ALA HB H 3.160 0.004 . 114 11 11 ALA CA C 50.886 0.000 . 115 11 11 ALA CB C 25.800 0.009 . 116 11 11 ALA N N 118.043 0.000 . 117 12 12 PHE H H 8.902 0.001 . 118 12 12 PHE HA H 4.956 0.002 . 119 12 12 PHE HB2 H 2.963 0.002 . 120 12 12 PHE HB3 H 3.410 0.005 . 121 12 12 PHE HD1 H 7.219 0.002 . 122 12 12 PHE HD2 H 7.219 0.002 . 123 12 12 PHE HE1 H 7.176 0.002 . 124 12 12 PHE HE2 H 7.176 0.002 . 125 12 12 PHE CA C 54.198 0.000 . 126 12 12 PHE CB C 36.964 0.023 . 127 12 12 PHE CD2 C 129.193 0.000 . 128 12 12 PHE CE2 C 128.380 0.000 . 129 12 12 PHE N N 121.756 0.000 . 130 13 13 PRO HA H 4.416 0.003 . 131 13 13 PRO HB2 H 2.026 0.002 . 132 13 13 PRO HB3 H 2.466 0.002 . 133 13 13 PRO HG2 H 2.100 0.003 . 134 13 13 PRO HG3 H 2.215 0.001 . 135 13 13 PRO HD2 H 4.078 0.004 . 136 13 13 PRO HD3 H 4.078 0.004 . 137 13 13 PRO CA C 62.751 0.000 . 138 13 13 PRO CB C 29.147 0.000 . 139 13 13 PRO CG C 24.993 0.018 . 140 13 13 PRO CD C 48.579 0.000 . 141 14 14 ASP H H 7.822 0.001 . 142 14 14 ASP HA H 4.531 0.002 . 143 14 14 ASP HB2 H 2.736 0.001 . 144 14 14 ASP HB3 H 3.130 0.002 . 145 14 14 ASP CA C 50.680 0.000 . 146 14 14 ASP CB C 36.353 0.009 . 147 14 14 ASP N N 113.717 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 44.166 0.019 . 2 101 1 WMH H2 H 4.535 0.004 . 3 101 1 WMH H1 H 4.309 0.003 . 4 101 1 WMH H5 H 7.420 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 30669 >> _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 8.476 4.440 1 T 7.362e+05 0.00e+00 a 0 H.1 HA2.1 >> 2 8.477 3.720 1 T 1.094e+06 0.00e+00 a 0 H.1 HA3.1 >> 3 7.936 4.395 1 T 5.205e+05 0.00e+00 a 0 H.2 HA.2 >> 4 7.934 4.435 1 T 3.205e+05 0.00e+00 a 0 H.2 HA2.1 >> 5 7.935 2.021 1 T 9.258e+05 0.00e+00 a 0 H.2 HB2.2 >> 6 7.935 1.862 1 T 3.919e+05 0.00e+00 a 0 H.2 HB3.2 >> 7 7.935 1.634 1 T 3.931e+05 0.00e+00 a 0 H.2 HG2.2 >> 8 7.679 2.021 1 T 1.623e+05 0.00e+00 a 0 HE.2 HB2.2 >> 9 7.679 1.606 1 T 1.157e+05 0.00e+00 a 0 HE.2 HG3.2 >> 10 7.678 3.163 1 T 6.710e+05 0.00e+00 a 0 HE.2 HD3.2 >> 11 8.778 5.694 1 T 3.007e+06 0.00e+00 a 0 H.4 HA.3 >> 12 8.758 4.387 1 T 2.587e+06 0.00e+00 a 0 H.3 HA.2 >> 13 8.752 4.535 1 T 1.423e+05 0.00e+00 a 0 H.3 HG2.3 >> 14 8.760 2.637 1 T 7.127e+05 0.00e+00 a 0 H.3 HB2.3 >> 15 8.779 2.243 1 T 6.673e+05 0.00e+00 a 0 H.4 HB3.3 >> 16 8.781 4.483 1 T 6.128e+05 0.00e+00 a 0 H.4 HB.4 >> 16 8.781 4.483 1 T 6.128e+05 0.00e+00 a 0 H.4 HA.4 >> 17 8.781 1.297 1 T 6.558e+05 0.00e+00 a 0 H.4 QG2.4 >> 18 8.557 4.487 1 T 3.472e+06 0.00e+00 a 0 H.5 HB.4 >> 19 8.557 2.040 1 T 1.842e+05 0.00e+00 a 0 H.5 HB2.5 >> 20 8.557 1.648 1 T 8.257e+05 0.00e+00 a 0 H.5 HB3.5 >> 21 7.212 4.348 1 T 6.031e+05 0.00e+00 a 0 H.6 HA.6 >> 22 7.214 3.736 1 T 2.506e+05 0.00e+00 a 0 H.6 HB3.6 >> 23 7.213 4.499 1 T 6.518e+05 0.00e+00 a 0 H.6 HA.5 >> 24 8.232 4.276 1 T 3.476e+05 0.00e+00 a 0 H.7 HA.7 >> 25 8.244 4.347 1 T 1.408e+06 0.00e+00 a 0 H.7 HA.6 >> 26 8.244 3.883 1 T 9.845e+05 0.00e+00 a 0 H.7 HB2.6 >> 27 8.244 3.742 1 T 2.542e+05 0.00e+00 a 0 H.7 HB3.6 >> 28 8.244 1.777 1 T 8.111e+05 0.00e+00 a 0 H.7 HB.7 >> 29 8.243 1.434 1 T 1.958e+05 0.00e+00 a 0 H.7 HG12.7 >> 30 8.242 0.823 1 T 1.435e+05 0.00e+00 a 0 H.7 QD1.7 >> 30 8.242 0.823 1 T 1.435e+05 0.00e+00 a 0 H.7 QG2.7 >> 31 5.082 4.276 1 T 2.722e+05 0.00e+00 a 0 HA.8 HA.7 >> 32 4.275 5.081 1 T 8.060e+05 0.00e+00 a 0 HA.7 HA.8 >> 33 3.525 5.078 1 T 1.482e+05 0.00e+00 a 0 - - >> 34 2.439 5.080 1 T 6.467e+05 0.00e+00 a 0 - HA.8 >> 36 2.014 5.084 1 T 4.300e+05 0.00e+00 a 0 - HA.8 >> 37 3.524 1.944 1 T 9.958e+05 0.00e+00 a 0 HD3.8 HG2.8 >> 38 3.528 1.799 1 T 9.226e+05 0.00e+00 a 0 HD2.8 HG3.8 >> 39 3.751 5.081 1 T 1.523e+06 0.00e+00 a 0 HD2.9 HA.8 >> 40 3.689 5.081 1 T 1.254e+06 0.00e+00 a 0 HD3.9 HA.8 >> 41 3.754 4.029 1 T 3.378e+05 0.00e+00 a 0 - - >> 42 3.691 4.026 1 T 1.186e+05 0.00e+00 a 0 - - >> 43 3.687 1.482 1 T 1.469e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 44 4.026 1.473 1 T 3.340e+05 0.00e+00 a 0 HA.9 HB3.9 >> 45 4.030 2.223 1 T 1.039e+06 0.00e+00 a 0 HA.9 HB2.9 >> 46 4.033 2.111 1 T 1.421e+05 0.00e+00 a 0 HA.9 HG2.9 >> 47 3.758 2.222 1 T 1.954e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 48 3.687 2.219 1 T 1.407e+05 0.00e+00 a 0 HD3.9 HB2.9 >> 49 3.755 2.113 1 T 1.583e+06 0.00e+00 a 0 HD2.9 HG2.9 >> 50 3.689 2.111 1 T 1.579e+06 0.00e+00 a 0 HD3.9 HG2.9 >> 51 7.306 4.320 1 T 7.308e+05 0.00e+00 a 0 H.10 HA.10 >> 52 7.304 4.031 1 T 2.458e+06 0.00e+00 a 0 H.10 HA.9 >> 54 7.304 1.462 1 T 8.890e+05 0.00e+00 a 0 H.10 HB3.10 >> 55 8.605 5.417 1 T 7.462e+05 0.00e+00 a 0 H.11 HA.11 >> 56 8.598 4.317 1 T 2.208e+06 0.00e+00 a 0 H.11 HA.10 >> 57 8.601 3.157 1 T 1.232e+05 0.00e+00 a 0 H.11 HB2.11 >> 58 8.598 2.971 1 T 4.858e+05 0.00e+00 a 0 H.11 HB3.11 >> 61 8.902 5.414 1 T 2.594e+06 0.00e+00 a 0 H.12 HA.11 >> 62 8.903 3.406 1 T 1.995e+05 0.00e+00 a 0 H.12 HB2.12 >> 63 8.902 2.963 1 T 1.271e+06 0.00e+00 a 0 H.12 HB3.12 >> 64 8.902 3.163 1 T 6.258e+05 0.00e+00 a 0 H.12 HB2.11 >> 65 8.902 5.695 1 T 2.375e+05 0.00e+00 a 0 H.12 HA.3 >> 66 8.779 5.415 1 T 1.913e+05 0.00e+00 a 0 H.4 HA.11 >> 67 4.079 4.420 1 T 2.115e+05 0.00e+00 a 0 HD3.13 HA.13 >> 68 4.077 2.216 1 T 8.419e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 69 4.086 2.104 1 T 5.422e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 70 4.076 2.025 1 T 2.784e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 71 2.468 4.093 1 T 1.745e+05 0.00e+00 a 0 - - >> 72 2.468 4.417 1 T 8.275e+05 0.00e+00 a 0 HB2.13 HA.13 >> 73 2.102 4.418 1 T 1.946e+05 0.00e+00 a 0 - - >> 74 2.212 4.409 1 T 1.690e+05 0.00e+00 a 0 HG2.13 HA.13 >> 75 2.216 4.077 1 T 1.236e+06 0.00e+00 a 0 HG2.13 HD2.13 >> 76 2.111 4.080 1 T 6.423e+05 0.00e+00 a 0 - - >> 77 2.030 4.077 1 T 5.543e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 78 4.078 4.954 1 T 2.155e+06 0.00e+00 a 0 HD3.13 HA.12 >> 79 7.821 4.533 1 T 5.908e+05 0.00e+00 a 0 H.14 HA.14 >> 80 7.821 4.418 1 T 1.872e+05 0.00e+00 a 0 H.14 HA.13 >> 81 7.821 4.074 1 T 2.861e+05 0.00e+00 a 0 H.14 HD2.13 >> 82 7.821 3.127 1 T 1.602e+05 0.00e+00 a 0 H.14 HB2.14 >> 83 7.822 2.736 1 T 6.779e+05 0.00e+00 a 0 H.14 HB3.14 >> 84 1.648 8.558 1 T 4.577e+05 0.00e+00 a 0 - - >> 85 7.219 2.963 1 T 8.129e+05 0.00e+00 a 0 QD.12 HB3.12 >> 86 7.219 3.407 1 T 5.205e+05 0.00e+00 a 0 QD.12 HB2.12 >> 87 7.219 4.953 1 T 2.545e+05 0.00e+00 a 0 QD.12 HA.12 >> 88 7.178 2.964 1 T 1.178e+05 0.00e+00 a 0 QE.12 HB3.12 >> 89 7.420 3.157 1 T 2.463e+05 0.00e+00 a 0 - HB2.11 >> 90 7.420 2.970 1 T 1.054e+06 0.00e+00 a 0 - HB3.11 >> 91 7.419 4.314 1 T 2.029e+05 0.00e+00 a 0 - HA.10 >> 92 7.421 1.481 1 T 7.911e+04 0.00e+00 a 0 - - >> 93 7.420 8.601 1 T 4.404e+05 0.00e+00 a 0 - H.11 >> 94 7.420 8.831 1 T 3.570e+05 0.00e+00 a 0 - - >> 95 8.902 4.954 1 T 2.105e+05 0.00e+00 a 0 H.12 HA.12 >> 96 8.557 4.517 1 T 1.656e+06 0.00e+00 a 0 H.5 HA.5 >> 97 8.477 4.534 1 T 2.368e+05 0.00e+00 a 0 H.1 HG2.3 >> 98 8.901 4.309 1 T 1.564e+05 0.00e+00 a 0 H.12 HG3.3 >> 99 7.212 3.878 1 T 7.962e+04 0.00e+00 a 0 H.6 HB2.6 >> 100 7.936 3.718 1 T 1.637e+05 0.00e+00 a 0 H.2 HA3.1 >> 101 7.821 3.407 1 T 4.367e+05 0.00e+00 a 0 H.14 HB2.12 >> 102 7.821 2.962 1 T 3.418e+05 0.00e+00 a 0 H.14 HB3.12 >> 103 7.934 3.145 1 T 8.230e+04 0.00e+00 a 0 H.2 HD3.2 >> 104 7.934 2.963 1 T 2.534e+05 0.00e+00 a 0 H.2 HB3.12 >> 105 8.558 1.503 1 T 9.063e+04 0.00e+00 a 0 H.5 HG2.5 >> 106 8.598 1.458 1 T 3.606e+05 0.00e+00 a 0 H.11 HB2.10 >> 107 8.557 1.298 1 T 1.292e+05 0.00e+00 a 0 H.5 QG2.4 >> 108 8.782 1.466 1 T 1.498e+05 0.00e+00 a 0 H.4 HB2.10 >> 109 8.759 1.859 1 T 2.505e+05 0.00e+00 a 0 H.3 HB3.2 >> 110 8.759 2.019 1 T 9.584e+04 0.00e+00 a 0 H.3 HB2.2 >> 111 8.759 1.621 1 T 1.183e+05 0.00e+00 a 0 H.3 HG2.2 >> 112 7.821 2.026 1 T 2.722e+05 0.00e+00 a 0 H.14 HB3.13 >> 113 8.243 1.044 1 T 9.847e+04 0.00e+00 a 0 H.7 HG13.7 >> 114 7.303 2.226 1 T 1.854e+05 0.00e+00 a 0 H.10 HB2.9 >> 115 7.217 2.022 1 T 2.466e+05 0.00e+00 a 0 QD.12 - >> 116 7.217 1.858 1 T 1.581e+05 0.00e+00 a 0 QD.12 HB3.2 >> 117 7.214 1.294 1 T 2.503e+05 0.00e+00 a 0 H.6 QG2.4 >> 118 7.172 1.296 1 T 4.534e+05 0.00e+00 a 0 - - >> 119 7.305 1.292 1 T 1.464e+05 0.00e+00 a 0 H.10 QG2.4 >> 121 8.903 7.217 1 T 2.901e+05 0.00e+00 a 0 H.12 H.6 >> 122 8.781 7.305 1 T 5.466e+05 0.00e+00 a 0 H.4 H.10 >> 123 8.557 7.215 1 T 3.948e+05 0.00e+00 a 0 H.5 H.6 >> 124 8.598 7.420 1 T 1.354e+05 0.00e+00 a 0 H.11 - >> 125 8.477 7.936 1 T 6.307e+05 0.00e+00 a 0 H.1 H.2 >> 126 8.478 7.822 1 T 6.689e+05 0.00e+00 a 0 H.1 H.14 >> 127 5.695 5.414 1 T 1.361e+06 0.00e+00 a 0 HA.3 HA.11 >> 128 5.694 4.528 1 T 8.631e+04 0.00e+00 a 0 HA.3 HG2.3 >> 129 5.694 4.309 1 T 5.083e+05 0.00e+00 a 0 HA.3 HG3.3 >> 130 5.693 3.163 1 T 1.202e+05 0.00e+00 a 0 HA.3 - >> 131 5.695 2.641 1 T 3.743e+05 0.00e+00 a 0 HA.3 HB2.3 >> 132 5.694 2.244 1 T 6.921e+05 0.00e+00 a 0 HA.3 HB3.3 >> 133 5.413 4.310 1 T 2.877e+05 0.00e+00 a 0 HA.11 HG3.3 >> 134 5.391 2.969 1 T 2.594e+05 0.00e+00 a 0 HA.11 HB3.11 >> 135 5.412 3.189 1 T 2.603e+05 0.00e+00 a 0 - - >> 136 5.439 3.161 1 T 3.101e+05 0.00e+00 a 0 HA.11 HB2.11 >> 137 5.384 3.161 1 T 1.814e+05 0.00e+00 a 0 - - >> 138 5.413 3.138 1 T 2.274e+05 0.00e+00 a 0 - - >> 139 5.083 3.751 1 T 2.432e+05 0.00e+00 a 0 HA.8 HD2.9 >> 140 5.081 3.697 1 T 1.509e+05 0.00e+00 a 0 HA.8 HD3.9 >> 141 5.069 2.436 1 T 1.658e+05 0.00e+00 a 0 HA.8 HB2.8 >> 142 5.077 2.018 1 T 7.307e+04 0.00e+00 a 0 HA.8 HB3.8 >> 143 4.539 4.307 1 T 1.555e+06 0.00e+00 a 0 HG2.3 HG3.3 >> 144 4.542 2.640 1 T 8.386e+04 0.00e+00 a 0 HG2.3 HB2.3 >> 145 4.481 1.299 1 T 2.657e+05 0.00e+00 a 0 HB.4 QG2.4 >> 145 4.481 1.299 1 T 2.657e+05 0.00e+00 a 0 HA.4 QG2.4 >> 146 4.418 2.470 1 T 2.539e+05 0.00e+00 a 0 HA.13 HB2.13 >> 147 4.414 2.027 1 T 1.365e+05 0.00e+00 a 0 HA.13 HB3.13 >> 148 4.087 2.465 1 T 1.038e+05 0.00e+00 a 0 HD3.13 HB2.13 >> 149 3.759 1.476 1 T 1.062e+05 0.00e+00 a 0 HD2.9 HB3.9 >> 150 4.354 3.883 1 T 2.492e+05 0.00e+00 a 0 HA.6 HB2.6 >> 151 4.356 3.740 1 T 3.515e+05 0.00e+00 a 0 HA.6 HB3.6 >> 152 4.456 3.720 1 T 1.799e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 153 4.311 3.163 1 T 3.862e+05 0.00e+00 a 0 - - >> 154 4.303 2.638 1 T 1.340e+05 0.00e+00 a 0 HG3.3 HB2.3 >> 155 4.314 2.246 1 T 1.194e+05 0.00e+00 a 0 HG3.3 HB3.3 >> 156 4.274 0.820 1 T 3.864e+05 0.00e+00 a 0 HA.7 QG2.7 >> 156 4.274 0.820 1 T 3.864e+05 0.00e+00 a 0 HA.7 QD1.7 >> 157 4.308 1.458 1 T 4.348e+05 0.00e+00 a 0 HA.10 HB2.10 >> 158 4.274 1.041 1 T 1.320e+05 0.00e+00 a 0 HA.7 HG13.7 >> 159 4.076 3.407 1 T 1.121e+06 0.00e+00 a 0 HD3.13 HB2.12 >> 160 3.685 2.439 1 T 1.478e+05 0.00e+00 a 0 HD3.9 HB2.8 >> 161 3.685 2.013 1 T 3.313e+05 0.00e+00 a 0 HD3.9 HB3.8 >> 162 3.536 2.440 1 T 1.082e+05 0.00e+00 a 0 HD2.8 HB2.8 >> 164 3.169 1.861 1 T 1.427e+05 0.00e+00 a 0 HD3.2 HB3.2 >> 165 3.167 1.619 1 T 8.677e+05 0.00e+00 a 0 HD3.2 HG3.2 >> 166 3.029 1.257 1 T 4.183e+05 0.00e+00 a 0 HD3.10 HG3.10 >> 167 2.995 1.686 1 T 7.282e+05 0.00e+00 a 0 - - >> 168 3.151 2.971 1 T 1.287e+07 0.00e+00 a 0 HB2.11 HB3.11 >> 173 3.130 2.736 1 T -7.380e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 174 2.637 2.245 1 T 4.018e+06 0.00e+00 a 0 HB2.3 HB3.3 >> 175 1.446 1.256 1 T 4.142e+06 0.00e+00 a 0 HB2.10 HG3.10 >> 176 1.364 1.252 1 T 6.067e+06 0.00e+00 a 0 HG2.10 HG3.10 >> 177 1.031 0.826 1 T 6.778e+06 0.00e+00 a 0 HG13.7 QD1.7 >> 177 1.031 0.826 1 T 6.778e+06 0.00e+00 a 0 HG13.7 QG2.7 >> 178 1.441 0.826 1 T 2.118e+06 0.00e+00 a 0 HG12.7 QD1.7 >> 179 1.774 0.821 1 T 1.519e+03 0.00e+00 a 0 HB.7 QG2.7 >> 179 1.774 0.821 1 T 1.519e+03 0.00e+00 a 0 HB.7 QD1.7 >> 180 1.644 1.414 1 T 2.669e+06 0.00e+00 a 0 - - >> 181 1.682 1.504 1 T 3.807e+06 0.00e+00 a 0 HD2.5 HG2.5 >> 182 2.218 1.486 1 T 1.681e+06 0.00e+00 a 0 HB2.9 HB3.9 >> 183 2.212 2.107 1 T 1.834e+07 0.00e+00 a 0 HB2.9 HG3.9 >> 184 1.848 1.636 1 T 4.725e+06 0.00e+00 a 0 HB3.2 HG2.2 >> 185 1.937 1.799 1 T 9.297e+06 0.00e+00 a 0 HG2.8 HG3.8 >> 186 2.009 1.859 1 T 7.077e+06 0.00e+00 a 0 HB2.2 HB3.2 >> 187 2.120 1.489 1 T 1.394e+06 0.00e+00 a 0 HG2.9 HB3.9 >> 188 3.412 2.964 1 T 5.092e+05 0.00e+00 a 0 HB2.12 HB3.12 >> 189 3.876 3.741 1 T 9.080e+06 0.00e+00 a 0 HB2.6 HB3.6 >> 190 7.167 1.457 1 T 1.522e+05 0.00e+00 a 0 - - >> 191 7.177 3.405 1 T 7.462e+04 0.00e+00 a 0 - - >> 193 7.935 8.478 1 T 9.283e+05 0.00e+00 a 0 - - >> 194 7.822 8.480 1 T 9.112e+05 0.00e+00 a 0 - - >> 195 7.305 8.782 1 T 6.010e+05 0.00e+00 a 0 - - >> 196 7.307 8.597 1 T 1.054e+05 0.00e+00 a 0 - - >> 197 8.902 7.937 1 T 7.272e+04 0.00e+00 a 0 - - >> 199 5.413 5.694 1 T 9.177e+05 0.00e+00 a 0 HA.11 HA.3 >> 200 5.414 8.903 1 T 1.133e+06 0.00e+00 a 0 HA.11 H.12 >> 201 5.403 8.598 1 T 5.673e+05 0.00e+00 a 0 HA.11 H.11 >> 202 5.694 8.904 1 T 1.637e+05 0.00e+00 a 0 HA.3 H.12 >> 203 5.691 8.779 1 T 1.851e+06 0.00e+00 a 0 HA.3 H.4 >> 204 5.417 8.776 1 T 6.936e+04 0.00e+00 a 0 HA.11 H.4 >> 205 4.976 2.962 1 T 1.644e+05 0.00e+00 a 0 - - >> 206 4.947 4.078 1 T 1.173e+05 0.00e+00 a 0 - - >> 207 5.166 3.742 1 T 6.417e+04 0.00e+00 a 0 - - >> 208 8.479 2.966 1 T 7.792e+04 0.00e+00 a 0 - - >> 209 7.680 1.862 1 T 6.116e+04 0.00e+00 a 0 - - >> 210 8.268 6.287 1 T 1.484e+05 0.00e+00 a 0 - - >> 211 4.305 4.534 1 T 1.990e+06 0.00e+00 a 0 HG3.3 HG2.3 >> 212 3.875 4.349 1 T 8.634e+05 0.00e+00 a 0 HB2.6 HA.6 >> 213 3.132 4.532 1 T 5.050e+05 0.00e+00 a 0 HB2.14 HA.14 >> 214 2.736 4.532 1 T 3.366e+05 0.00e+00 a 0 HB3.14 HA.14 >> 215 3.407 4.076 1 T 1.186e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 216 3.406 4.957 1 T 4.831e+05 0.00e+00 a 0 HB2.12 HA.12 >> 217 3.733 4.440 1 T 3.701e+06 0.00e+00 a 0 - - >> 218 3.699 4.439 1 T 3.776e+06 0.00e+00 a 0 - - >> 219 3.714 4.436 1 T 3.998e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 220 3.748 4.350 1 T 8.070e+05 0.00e+00 a 0 HB3.6 HA.6 >> 221 3.750 4.273 1 T 5.026e+05 0.00e+00 a 0 - - >> 222 3.172 4.308 1 T 8.278e+05 0.00e+00 a 0 - - >> 223 3.148 4.309 1 T 9.381e+05 0.00e+00 a 0 - - >> 225 2.978 4.310 1 T 4.003e+05 0.00e+00 a 0 HB3.11 HG3.3 >> 226 2.640 4.311 1 T 2.873e+05 0.00e+00 a 0 HB2.3 HG3.3 >> 227 3.160 5.409 1 T 2.964e+05 0.00e+00 a 0 HB2.11 HA.11 >> 228 2.980 5.413 1 T 5.295e+05 0.00e+00 a 0 HB3.11 HA.11 >> 229 2.260 4.531 1 T 3.541e+05 0.00e+00 a 0 - - >> 230 2.222 4.535 1 T 3.933e+05 0.00e+00 a 0 - - >> 231 2.038 4.519 1 T 4.643e+05 0.00e+00 a 0 HB2.5 HA.5 >> 232 2.634 4.537 1 T 6.112e+05 0.00e+00 a 0 HB2.3 HG2.3 >> 233 2.012 4.397 1 T 4.668e+05 0.00e+00 a 0 - - >> 234 1.858 4.385 1 T 3.344e+05 0.00e+00 a 0 - - >> 235 1.457 4.316 1 T 7.717e+05 0.00e+00 a 0 HB2.10 HA.10 >> 236 1.296 4.484 1 T 2.465e+06 0.00e+00 a 0 QG2.4 - >> 237 0.820 4.276 1 T 1.251e+06 0.00e+00 a 0 - HA.7 >> 238 0.817 5.080 1 T 8.075e+05 0.00e+00 a 0 - HA.8 >> 239 2.245 5.693 1 T 5.067e+05 0.00e+00 a 0 HB3.3 HA.3 >> 240 2.630 5.693 1 T 2.798e+05 0.00e+00 a 0 HB2.3 HA.3 >> 242 2.257 4.308 1 T 2.733e+05 0.00e+00 a 0 - - >> 243 2.224 4.307 1 T 3.115e+05 0.00e+00 a 0 - - >> 244 2.244 4.309 1 T 2.947e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 245 1.939 3.534 1 T 1.284e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 246 1.801 3.542 1 T 9.547e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 247 2.107 3.700 1 T 1.297e+06 0.00e+00 a 0 - - >> 248 2.109 3.756 1 T 1.775e+06 0.00e+00 a 0 - - >> 249 2.021 3.683 1 T 4.337e+05 0.00e+00 a 0 - - >> 250 1.610 3.161 1 T 6.509e+05 0.00e+00 a 0 HG2.2 HD3.2 >> 251 1.720 3.024 1 T 5.950e+05 0.00e+00 a 0 - - >> 252 2.977 3.161 1 T 9.992e+06 0.00e+00 a 0 HB3.11 HB2.11 >> 253 2.965 3.415 1 T 1.074e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 254 2.734 3.130 1 T -6.962e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 255 2.252 2.635 1 T 3.790e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 256 2.235 2.633 1 T 4.262e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 257 2.214 2.463 1 T 7.364e+05 0.00e+00 a 0 HG2.13 HB2.13 >> 258 2.098 2.465 1 T 8.528e+05 0.00e+00 a 0 HG3.13 HB2.13 >> 259 2.008 2.444 1 T 5.128e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 260 1.933 2.434 1 T 9.626e+05 0.00e+00 a 0 HG2.8 HB2.8 >> 261 1.787 2.432 1 T 8.371e+05 0.00e+00 a 0 HG3.8 HB2.8 >> 262 1.867 2.019 1 T 8.169e+06 0.00e+00 a 0 HB3.2 HB2.2 >> 263 1.806 1.941 1 T 7.898e+06 0.00e+00 a 0 HG3.8 HG2.8 >> 264 1.652 2.019 1 T 1.341e+06 0.00e+00 a 0 HB3.5 - >> 265 2.054 1.655 1 T 1.358e+06 0.00e+00 a 0 - - >> 266 1.650 1.859 1 T 4.204e+06 0.00e+00 a 0 - - >> 267 1.513 1.689 1 T 5.625e+06 0.00e+00 a 0 - - >> 268 1.423 1.667 1 T 3.647e+06 0.00e+00 a 0 - - >> 269 1.038 1.489 1 T 5.625e+05 0.00e+00 a 0 - - >> 270 1.084 1.430 1 T 1.468e+05 0.00e+00 a 0 - - >> 271 0.999 1.427 1 T 1.958e+05 0.00e+00 a 0 - - >> 272 1.038 1.386 1 T 1.090e+06 0.00e+00 a 0 - - >> 273 1.432 1.093 1 T 6.294e+05 0.00e+00 a 0 - - >> 274 1.474 1.045 1 T 2.154e+05 0.00e+00 a 0 - - >> 275 1.397 1.043 1 T 6.073e+05 0.00e+00 a 0 - - >> 276 1.432 0.988 1 T 7.024e+05 0.00e+00 a 0 - - >> 277 1.264 1.451 1 T 4.826e+06 0.00e+00 a 0 HG3.10 HB2.10 >> 278 1.297 1.586 1 T 4.607e+05 0.00e+00 a 0 - - >> 279 1.296 1.548 1 T 5.178e+05 0.00e+00 a 0 - - >> 280 0.830 1.040 1 T 1.010e+07 0.00e+00 a 0 - - >> 281 0.822 1.431 1 T 3.344e+06 0.00e+00 a 0 - - >> 282 0.839 1.776 1 T 5.041e+05 0.00e+00 a 0 - - >> 283 0.796 1.770 1 T 3.552e+05 0.00e+00 a 0 - - >> 284 2.035 0.939 1 T 1.115e+06 0.00e+00 a 0 - - >> 285 2.054 0.888 1 T 6.193e+05 0.00e+00 a 0 - - >> 286 2.447 1.804 1 T 5.975e+05 0.00e+00 a 0 - - >> 287 2.464 2.024 1 T 3.798e+06 0.00e+00 a 0 - - >> 288 4.030 7.305 1 T 2.103e+06 0.00e+00 a 0 HA.9 H.10 >> 289 3.875 8.245 1 T 7.206e+05 0.00e+00 a 0 HB2.6 H.7 >> 290 3.743 8.245 1 T 4.576e+05 0.00e+00 a 0 HB3.6 H.7 >> 291 4.346 8.246 1 T 3.593e+05 0.00e+00 a 0 HA.6 H.7 >> 292 4.315 8.599 1 T 5.718e+05 0.00e+00 a 0 HA.10 H.11 >> 293 4.384 8.759 1 T 4.261e+05 0.00e+00 a 0 HA.2 H.3 >> 294 2.959 7.219 1 T 4.414e+05 0.00e+00 a 0 HB3.12 QD.12 >> 295 3.420 7.218 1 T 2.508e+05 0.00e+00 a 0 HB2.12 QD.12 >> 296 3.394 7.219 1 T 2.262e+05 0.00e+00 a 0 - - >> 297 3.419 7.823 1 T 2.254e+05 0.00e+00 a 0 HB2.12 H.14 >> 298 3.394 7.823 1 T 2.214e+05 0.00e+00 a 0 - - >> 299 1.295 7.174 1 T 5.312e+05 0.00e+00 a 0 QG2.4 QE.12 >> 300 1.295 8.559 1 T 2.294e+05 0.00e+00 a 0 - - >> 301 2.031 8.108 1 T 1.974e+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 . . . 4.7 . . 30669 1 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30669 1 >> >> stop_ >> >>save_ >> ; save_