data_30654 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of triazole bridged SFTI-1 ; _BMRB_accession_number 30654 _BMRB_flat_file_name bmr30654.str _Entry_type original _Submission_date 2019-08-19 _Accession_date 2019-08-19 _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" 87 "13C chemical shifts" 47 "15N chemical shifts" 12 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-26 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 ; Development of triazole bridged disulfide mimetics in backbone cyclic serine protease inhibitors ; _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 White A. M. . 2 'de Veer' S. J. . 3 Wu G. . . 4 King G. J. . 5 Swedberg J. E. . 6 Harvey P. J. . 7 Wang C. K. . 8 Law R. H.P. . 9 Durek T. . . 10 Craik D. J. . 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 GLY-ARG-AZH-THR-LYS-SER-ILE-PRO-PRO-ILE-PRG-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 1471.699 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRATKSIPPIAFPD ; 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 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 DR10, 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_ save_software_4 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing 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 8.513 0.001 . 2 1 1 GLY HA2 H 4.470 0.013 . 3 1 1 GLY HA3 H 3.765 0.009 . 4 1 1 GLY CA C 42.279 0.015 . 5 1 1 GLY N N 108.838 0.000 . 6 2 2 ARG H H 7.888 0.001 . 7 2 2 ARG HA H 4.440 0.005 . 8 2 2 ARG HB2 H 1.926 0.004 . 9 2 2 ARG HB3 H 2.046 0.013 . 10 2 2 ARG HG2 H 1.660 0.015 . 11 2 2 ARG HG3 H 1.675 0.016 . 12 2 2 ARG HD2 H 3.216 0.006 . 13 2 2 ARG HD3 H 3.216 0.006 . 14 2 2 ARG HE H 7.602 0.002 . 15 2 2 ARG CA C 54.205 0.000 . 16 2 2 ARG CB C 28.179 0.029 . 17 2 2 ARG CG C 25.304 0.000 . 18 2 2 ARG CD C 40.557 0.000 . 19 2 2 ARG N N 121.630 0.000 . 20 2 2 ARG NE N 125.164 0.000 . 21 3 3 ALA H H 8.753 0.002 . 22 3 3 ALA HA H 5.796 0.003 . 23 3 3 ALA HB H 2.202 0.012 . 24 3 3 ALA HB H 2.696 0.010 . 25 3 3 ALA CA C 51.230 0.000 . 26 3 3 ALA CB C 36.300 0.006 . 27 3 3 ALA N N 121.280 0.000 . 28 4 4 THR H H 8.819 0.001 . 29 4 4 THR HA H 4.497 0.004 . 30 4 4 THR HB H 4.552 0.007 . 31 4 4 THR HG2 H 1.368 0.004 . 32 4 4 THR CA C 58.210 0.000 . 33 4 4 THR CB C 67.796 0.000 . 34 4 4 THR CG2 C 19.743 0.000 . 35 4 4 THR N N 113.264 0.000 . 36 5 5 LYS H H 8.531 0.001 . 37 5 5 LYS HA H 4.557 0.003 . 38 5 5 LYS HB2 H 1.688 0.010 . 39 5 5 LYS HB3 H 2.090 0.005 . 40 5 5 LYS HG2 H 1.459 0.005 . 41 5 5 LYS HG3 H 1.544 0.005 . 42 5 5 LYS HD2 H 1.727 0.013 . 43 5 5 LYS HD3 H 1.727 0.013 . 44 5 5 LYS HE2 H 3.061 0.008 . 45 5 5 LYS HE3 H 3.061 0.008 . 46 5 5 LYS HZ H 7.552 0.000 . 47 5 5 LYS CA C 52.326 0.000 . 48 5 5 LYS CB C 28.395 0.003 . 49 5 5 LYS CG C 22.181 0.001 . 50 5 5 LYS CD C 26.099 0.000 . 51 5 5 LYS CE C 39.327 0.000 . 52 5 5 LYS N N 119.104 0.000 . 53 6 6 SER H H 7.231 0.001 . 54 6 6 SER HA H 4.374 0.006 . 55 6 6 SER HB2 H 3.778 0.006 . 56 6 6 SER HB3 H 3.916 0.007 . 57 6 6 SER CA C 54.669 0.000 . 58 6 6 SER CB C 62.537 0.001 . 59 6 6 SER N N 113.743 0.000 . 60 7 7 ILE H H 8.231 0.002 . 61 7 7 ILE HA H 4.311 0.007 . 62 7 7 ILE HB H 1.809 0.003 . 63 7 7 ILE HG12 H 1.074 0.017 . 64 7 7 ILE HG13 H 1.466 0.017 . 65 7 7 ILE HG2 H 0.858 0.011 . 66 7 7 ILE HD1 H 0.859 0.010 . 67 7 7 ILE CA C 55.116 0.000 . 68 7 7 ILE CB C 36.810 0.000 . 69 7 7 ILE CG1 C 24.333 0.018 . 70 7 7 ILE CG2 C 14.299 0.000 . 71 7 7 ILE CD1 C 10.105 0.000 . 72 7 7 ILE N N 118.999 0.000 . 73 8 8 PRO HA H 5.094 0.004 . 74 8 8 PRO HB2 H 2.052 0.010 . 75 8 8 PRO HB3 H 2.462 0.006 . 76 8 8 PRO HG2 H 1.847 0.012 . 77 8 8 PRO HG3 H 1.964 0.011 . 78 8 8 PRO HD2 H 3.536 0.004 . 79 8 8 PRO HD3 H 3.605 0.003 . 80 8 8 PRO CA C 59.571 0.000 . 81 8 8 PRO CB C 30.443 0.007 . 82 8 8 PRO CG C 22.024 0.002 . 83 8 8 PRO CD C 47.303 0.003 . 84 9 9 PRO HA H 4.043 0.003 . 85 9 9 PRO HB2 H 1.369 0.010 . 86 9 9 PRO HB3 H 2.209 0.009 . 87 9 9 PRO HG2 H 2.137 0.004 . 88 9 9 PRO HG3 H 2.136 0.005 . 89 9 9 PRO HD2 H 3.720 0.005 . 90 9 9 PRO HD3 H 3.769 0.009 . 91 9 9 PRO CA C 60.492 0.000 . 92 9 9 PRO CB C 29.662 0.013 . 93 9 9 PRO CG C 24.657 0.000 . 94 9 9 PRO CD C 47.951 0.004 . 95 10 10 ILE H H 7.299 0.002 . 96 10 10 ILE HA H 4.039 0.006 . 97 10 10 ILE HB H 1.552 0.008 . 98 10 10 ILE HG12 H 0.954 0.006 . 99 10 10 ILE HG13 H 1.248 0.009 . 100 10 10 ILE HG2 H 0.479 0.003 . 101 10 10 ILE HD1 H 0.744 0.004 . 102 10 10 ILE CA C 56.712 0.000 . 103 10 10 ILE CB C 36.840 0.000 . 104 10 10 ILE CG1 C 24.416 0.007 . 105 10 10 ILE CG2 C 14.780 0.000 . 106 10 10 ILE CD1 C 9.818 0.000 . 107 10 10 ILE N N 119.474 0.000 . 108 11 11 ALA H H 8.564 0.002 . 109 11 11 ALA HA H 5.457 0.012 . 110 11 11 ALA HB H 3.046 0.008 . 111 11 11 ALA HB H 3.156 0.009 . 112 11 11 ALA CA C 50.517 0.000 . 113 11 11 ALA CB C 25.616 0.015 . 114 11 11 ALA N N 120.673 0.000 . 115 12 12 PHE H H 8.970 0.001 . 116 12 12 PHE HA H 4.968 0.006 . 117 12 12 PHE HB2 H 2.991 0.008 . 118 12 12 PHE HB3 H 3.437 0.012 . 119 12 12 PHE HD1 H 7.246 0.001 . 120 12 12 PHE HD2 H 7.246 0.001 . 121 12 12 PHE CA C 54.028 0.000 . 122 12 12 PHE CB C 36.668 0.003 . 123 12 12 PHE CD2 C 128.955 0.000 . 124 12 12 PHE N N 122.109 0.000 . 125 13 13 PRO HA H 4.451 0.004 . 126 13 13 PRO HB2 H 2.057 0.006 . 127 13 13 PRO HB3 H 2.501 0.005 . 128 13 13 PRO HG2 H 2.148 0.004 . 129 13 13 PRO HG3 H 2.252 0.005 . 130 13 13 PRO HD2 H 4.114 0.007 . 131 13 13 PRO HD3 H 4.113 0.007 . 132 13 13 PRO CA C 62.851 0.000 . 133 13 13 PRO CB C 29.125 0.016 . 134 13 13 PRO CG C 25.059 0.013 . 135 13 13 PRO CD C 48.540 0.000 . 136 14 14 ASP H H 7.881 0.002 . 137 14 14 ASP HA H 4.586 0.003 . 138 14 14 ASP HB2 H 2.832 0.020 . 139 14 14 ASP HB3 H 3.214 0.017 . 140 14 14 ASP CA C 50.417 0.000 . 141 14 14 ASP CB C 35.529 0.011 . 142 14 14 ASP N N 113.371 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 43.937 0.004 . 2 101 1 WMH H2 H 4.576 0.003 . 3 101 1 WMH H1 H 4.327 0.005 . 4 101 1 WMH H5 H 7.480 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 30654 >> _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 8.970 3.437 1 T 2.138e+05 0.00e+00 a 0 H.12 HB2.12 >> 2 8.970 2.996 1 T 1.231e+06 0.00e+00 a 0 H.12 HB3.12 >> 3 8.570 5.461 1 T 8.866e+05 0.00e+00 a 0 H.11 HA.11 >> 4 8.564 3.045 1 T 5.369e+05 0.00e+00 a 0 H.11 HB3.11 >> 5 7.301 4.046 1 T 9.125e+05 0.00e+00 a 0 H.10 HA.10 >> 6 8.970 5.458 1 T 2.712e+06 0.00e+00 a 0 H.12 HA.11 >> 7 4.120 4.967 1 T 1.861e+06 0.00e+00 a 0 HD3.13 HA.12 >> 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD3.13 HA.13 >> 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD2.13 HA.13 >> 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD3.13 HG3.13 >> 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD3.13 HG2.13 >> 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD2.13 HB2.12 >> 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD3.13 HB2.12 >> 13 7.883 3.210 1 T 2.501e+05 0.00e+00 a 0 H.14 HB2.14 >> 14 7.880 2.830 1 T 8.053e+05 0.00e+00 a 0 H.14 HB3.14 >> 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD3.13 >> 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD2.13 >> 16 8.513 3.767 1 T 1.216e+06 0.00e+00 a 0 H.1 HA3.1 >> 17 7.888 2.050 1 T 1.210e+06 0.00e+00 a 0 H.2 HB2.2 >> 18 7.890 1.928 1 T 4.148e+05 0.00e+00 a 0 H.2 HB3.2 >> 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG3.2 >> 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG2.2 >> 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD3.2 >> 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD2.2 >> 21 8.753 4.441 1 T 2.787e+06 0.00e+00 a 0 H.3 HA.2 >> 22 8.760 5.803 1 T 4.062e+05 0.00e+00 a 0 H.3 HA.3 >> 23 8.753 2.696 1 T 7.096e+05 0.00e+00 a 0 H.3 HB2.3 >> 24 8.819 1.371 1 T 7.903e+05 0.00e+00 a 0 H.4 QG2.4 >> 25 8.530 2.086 1 T 1.790e+05 0.00e+00 a 0 H.5 HB2.5 >> 26 8.530 1.688 1 T 8.923e+05 0.00e+00 a 0 H.5 HB3.5 >> 27 7.230 4.377 1 T 6.566e+05 0.00e+00 a 0 H.6 HA.6 >> 28 7.230 3.778 1 T 2.583e+05 0.00e+00 a 0 H.6 HB3.6 >> 29 8.232 1.812 1 T 9.260e+05 0.00e+00 a 0 H.7 HB.7 >> 30 8.231 1.468 1 T 2.136e+05 0.00e+00 a 0 H.7 HG12.7 >> 31 5.095 4.314 1 T 3.500e+05 0.00e+00 a 0 HA.8 HA.7 >> 32 3.604 1.846 1 T 8.409e+05 0.00e+00 a 0 HD2.8 HG3.8 >> 33 3.536 1.849 1 T 8.668e+05 0.00e+00 a 0 HD3.8 HG3.8 >> 34 4.312 5.095 1 T 7.867e+05 0.00e+00 a 0 HA.7 HA.8 >> 35 3.773 5.095 1 T 1.933e+06 0.00e+00 a 0 HD2.9 HA.8 >> 36 3.721 5.095 1 T 1.620e+06 0.00e+00 a 0 HD3.9 HA.8 >> 37 4.040 2.222 1 T 9.582e+05 0.00e+00 a 0 HA.9 HB2.9 >> 38 4.038 1.364 1 T 4.044e+05 0.00e+00 a 0 HA.9 HB3.9 >> 39 4.045 3.772 1 T -1.284e+06 0.00e+00 a 0 HA.9 HD2.9 >> 40 4.044 3.717 1 T -6.189e+05 0.00e+00 a 0 HA.9 HD3.9 >> 41 7.298 1.551 1 T 1.914e+05 0.00e+00 a 0 H.10 HB.10 >> 42 4.040 0.958 1 T 2.132e+05 0.00e+00 a 0 HA.10 HG13.10 >> 43 7.246 3.438 1 T 4.675e+05 0.00e+00 a 0 QD.12 HB2.12 >> 44 7.244 2.995 1 T 8.276e+05 0.00e+00 a 0 QD.12 HB3.12 >> 45 7.480 3.153 1 T 3.060e+05 0.00e+00 a 0 - HB2.11 >> 46 7.481 3.044 1 T 1.188e+06 0.00e+00 a 0 - HB3.11 >> 47 7.480 4.043 1 T 2.138e+05 0.00e+00 a 0 - - >> 48 7.481 2.139 1 T 1.130e+05 0.00e+00 a 0 - HG3.9 >> 49 7.479 0.887 1 T 9.495e+04 0.00e+00 a 0 - - >> 51 8.564 7.482 1 T 1.208e+05 0.00e+00 a 0 H.11 - >> 53 8.563 0.481 1 T 3.379e+05 0.00e+00 a 0 H.11 QG2.10 >> 54 8.819 5.796 1 T 2.772e+06 0.00e+00 a 0 H.4 HA.3 >> 55 8.970 5.797 1 T 2.397e+05 0.00e+00 a 0 H.12 HA.3 >> 56 8.819 5.458 1 T 2.046e+05 0.00e+00 a 0 H.4 HA.11 >> 57 8.971 4.963 1 T 2.333e+05 0.00e+00 a 0 H.12 HA.12 >> 58 8.970 4.327 1 T 1.470e+05 0.00e+00 a 0 H.12 HG3.3 >> 59 8.818 4.501 1 T 3.998e+05 0.00e+00 a 0 H.4 HA.4 >> 60 8.819 4.559 1 T 2.725e+05 0.00e+00 a 0 H.4 HB.4 >> 61 8.753 4.578 1 T 1.033e+05 0.00e+00 a 0 H.3 HG2.3 >> 62 8.532 4.557 1 T 2.071e+06 0.00e+00 a 0 H.5 HA.5 >> 63 8.532 4.501 1 T 2.332e+06 0.00e+00 a 0 H.5 HA.4 >> 64 8.513 4.473 1 T 1.156e+06 0.00e+00 a 0 H.1 HA2.1 >> 65 8.563 4.042 1 T 2.618e+06 0.00e+00 a 0 H.11 HA.10 >> 66 8.232 3.921 1 T 1.137e+06 0.00e+00 a 0 H.7 HB2.6 >> 67 8.232 3.782 1 T 2.783e+05 0.00e+00 a 0 H.7 HB3.6 >> 68 8.232 4.375 1 T 1.585e+06 0.00e+00 a 0 H.7 HA.6 >> 69 8.225 4.321 1 T 2.864e+05 0.00e+00 a 0 H.7 HA.7 >> 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA2.1 >> 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA.2 >> 71 7.882 4.591 1 T 3.626e+05 0.00e+00 a 0 H.14 HA.14 >> 72 7.231 4.559 1 T 8.281e+05 0.00e+00 a 0 H.6 HA.5 >> 73 7.889 3.770 1 T 1.960e+05 0.00e+00 a 0 H.2 - >> 74 7.880 3.439 1 T 5.233e+05 0.00e+00 a 0 H.14 HB2.12 >> 75 7.884 2.995 1 T 5.891e+05 0.00e+00 a 0 H.14 HB3.12 >> 76 8.566 3.157 1 T 1.520e+05 0.00e+00 a 0 H.11 HB2.11 >> 77 8.970 3.160 1 T 5.230e+05 0.00e+00 a 0 H.12 HB2.11 >> 78 8.819 2.204 1 T 6.750e+05 0.00e+00 a 0 H.4 HB3.3 >> 79 8.751 2.205 1 T 1.328e+05 0.00e+00 a 0 H.3 HB3.3 >> 80 8.754 1.928 1 T 2.527e+05 0.00e+00 a 0 H.3 HB3.2 >> 81 8.755 1.667 1 T 1.151e+05 0.00e+00 a 0 H.3 HG3.2 >> 82 7.600 2.048 1 T 1.432e+05 0.00e+00 a 0 HE.2 HB2.2 >> 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QD1.7 >> 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QG2.7 >> 84 7.233 0.479 1 T 3.041e+05 0.00e+00 a 0 - QG2.10 >> 85 7.232 1.370 1 T 9.326e+05 0.00e+00 a 0 H.6 HB3.9 >> 86 7.247 2.050 1 T 1.725e+05 0.00e+00 a 0 QD.12 - >> 87 7.246 1.929 1 T 8.935e+04 0.00e+00 a 0 QD.12 HB3.2 >> 88 7.243 2.330 1 T 1.343e+05 0.00e+00 a 0 QD.12 - >> 89 8.820 2.696 1 T 8.750e+04 0.00e+00 a 0 H.4 HB2.3 >> 90 8.971 7.246 1 T 2.480e+05 0.00e+00 a 0 H.12 QD.12 >> 91 8.531 7.233 1 T 4.213e+05 0.00e+00 a 0 H.5 H.6 >> 92 8.820 7.300 1 T 1.537e+05 0.00e+00 a 0 H.4 H.10 >> 93 8.512 7.886 1 T 1.394e+06 0.00e+00 a 0 H.1 - >> 94 5.796 5.458 1 T 1.488e+06 0.00e+00 a 0 HA.3 HA.11 >> 95 5.795 4.329 1 T 5.408e+05 0.00e+00 a 0 HA.3 HG3.3 >> 96 5.794 2.699 1 T 4.227e+05 0.00e+00 a 0 HA.3 HB2.3 >> 97 5.796 2.203 1 T 7.533e+05 0.00e+00 a 0 HA.3 HB3.3 >> 98 5.457 4.329 1 T 3.204e+05 0.00e+00 a 0 HA.11 HG3.3 >> 99 5.453 3.161 1 T 1.099e+06 0.00e+00 a 0 HA.11 HB2.11 >> 100 5.487 3.047 1 T 3.478e+05 0.00e+00 a 0 HA.11 HB3.11 >> 101 5.425 3.041 1 T 2.315e+05 0.00e+00 a 0 HA.11 HB3.11 >> 102 5.090 2.057 1 T 8.745e+04 0.00e+00 a 0 HA.8 HB3.8 >> 103 5.081 2.460 1 T 2.713e+05 0.00e+00 a 0 HA.8 HB2.8 >> 104 5.095 3.768 1 T 2.783e+05 0.00e+00 a 0 HA.8 HD2.9 >> 105 4.983 2.992 1 T 1.974e+05 0.00e+00 a 0 HA.12 HB3.12 >> 106 4.584 4.327 1 T 1.323e+06 0.00e+00 a 0 HG2.3 HG3.3 >> 107 8.559 1.552 1 T 1.987e+05 0.00e+00 a 0 H.11 HB.10 >> 108 8.532 1.371 1 T 1.422e+05 0.00e+00 a 0 H.5 - >> 109 7.247 4.968 1 T 1.994e+05 0.00e+00 a 0 QD.12 HA.12 >> 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD2.13 >> 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD3.13 >> 111 7.230 4.046 1 T 1.855e+05 0.00e+00 a 0 H.6 - >> 112 4.383 3.923 1 T 2.911e+05 0.00e+00 a 0 HA.6 HB2.6 >> 113 4.383 3.781 1 T 2.499e+05 0.00e+00 a 0 HA.6 HB3.6 >> 115 3.914 3.779 1 T 2.123e+07 0.00e+00 a 0 HB2.6 HB3.6 >> 116 4.330 3.159 1 T 2.979e+05 0.00e+00 a 0 HG3.3 HB2.11 >> 120 4.343 2.207 1 T 1.068e+05 0.00e+00 a 0 HG3.3 HB3.3 >> 121 4.324 2.201 1 T 1.017e+05 0.00e+00 a 0 HG3.3 HB3.3 >> 122 4.461 2.506 1 T 1.456e+05 0.00e+00 a 0 - - >> 123 4.311 0.856 1 T 2.773e+05 0.00e+00 a 0 HA.7 - >> 124 4.309 1.073 1 T 1.165e+05 0.00e+00 a 0 HA.7 HG13.7 >> 125 4.039 0.480 1 T 4.752e+05 0.00e+00 a 0 HA.10 QG2.10 >> 126 4.038 0.745 1 T 1.040e+05 0.00e+00 a 0 HA.10 QD1.10 >> 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG3.9 >> 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG2.9 >> 128 4.018 1.549 1 T 3.747e+05 0.00e+00 a 0 HA.10 HB.10 >> 129 3.774 2.138 1 T 1.688e+06 0.00e+00 a 0 HD2.9 HG3.9 >> 130 3.721 2.138 1 T 1.279e+06 0.00e+00 a 0 HD3.9 HG3.9 >> 131 3.774 2.198 1 T 3.079e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 132 3.721 2.191 1 T 6.446e+05 0.00e+00 a 0 HD3.9 HB2.9 >> 133 3.535 1.964 1 T 1.330e+06 0.00e+00 a 0 HD3.8 HG2.8 >> 134 3.542 2.058 1 T 9.744e+04 0.00e+00 a 0 HD3.8 HB3.8 >> 135 3.607 1.996 1 T 4.436e+05 0.00e+00 a 0 HD2.8 HG2.8 >> 136 3.770 1.375 1 T 9.339e+04 0.00e+00 a 0 HD2.9 HB3.9 >> 137 3.719 1.371 1 T 1.444e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD3.2 HB3.2 >> 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD2.2 HB3.2 >> 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG3.2 >> 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG2.2 >> 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG3.2 >> 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG2.2 >> 140 3.224 2.827 1 T 5.749e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 141 3.198 2.829 1 T 5.150e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD3.5 >> 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD2.5 >> 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD3.5 >> 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD2.5 >> 144 2.707 2.205 1 T 4.858e+06 0.00e+00 a 0 HB2.3 HB3.3 >> 145 2.498 2.256 1 T 1.685e+05 0.00e+00 a 0 HB2.13 HG2.13 >> 146 2.507 2.060 1 T 4.030e+06 0.00e+00 a 0 HB2.13 HB3.13 >> 147 2.475 1.967 1 T 6.536e+05 0.00e+00 a 0 HB2.8 HG2.8 >> 148 2.470 1.849 1 T 1.163e+06 0.00e+00 a 0 HB2.8 HG3.8 >> 149 2.466 2.057 1 T 2.700e+06 0.00e+00 a 0 HB2.8 HB3.8 >> 150 2.246 2.059 1 T 2.172e+06 0.00e+00 a 0 HG2.13 HB3.13 >> 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD2.5 >> 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD3.5 >> 152 2.101 1.549 1 T 9.800e+05 0.00e+00 a 0 HB2.5 HG2.5 >> 153 2.103 1.456 1 T 5.070e+05 0.00e+00 a 0 HB2.5 HG3.5 >> 154 2.219 1.374 1 T 1.076e+06 0.00e+00 a 0 - - >> 155 2.142 1.377 1 T 1.040e+06 0.00e+00 a 0 - - >> 156 1.918 1.681 1 T 4.254e+06 0.00e+00 a 0 HB3.2 HG3.2 >> 157 1.541 0.482 1 T 7.460e+05 0.00e+00 a 0 HB.10 QG2.10 >> 158 1.560 0.959 1 T 9.300e+05 0.00e+00 a 0 HB.10 HG13.10 >> 159 1.483 0.868 1 T 3.021e+06 0.00e+00 a 0 - - >> 164 1.271 0.745 1 T 2.464e+06 0.00e+00 a 0 HG12.10 QD1.10 >> 165 1.244 0.956 1 T 6.538e+06 0.00e+00 a 0 HG12.10 HG13.10 >> 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QD1.7 >> 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QG2.7 >> 167 0.943 0.745 1 T 7.420e+06 0.00e+00 a 0 HG13.10 QD1.10 >> 168 1.682 1.459 1 T 2.584e+06 0.00e+00 a 0 HB3.5 HG3.5 >> 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD2.5 HG2.5 >> 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD3.5 HG2.5 >> 170 1.474 1.102 1 T 9.274e+05 0.00e+00 a 0 HG12.7 HG13.7 >> 171 1.492 1.079 1 T 1.014e+06 0.00e+00 a 0 - - >> 172 1.440 1.074 1 T 3.448e+05 0.00e+00 a 0 - - >> 173 1.470 1.038 1 T 6.778e+05 0.00e+00 a 0 - - >> 174 1.254 0.482 1 T 1.014e+05 0.00e+00 a 0 - - >> 175 3.606 2.459 1 T 7.247e+04 0.00e+00 a 0 HD2.8 HB2.8 >> 176 3.543 2.460 1 T 1.129e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 177 3.529 2.458 1 T 1.148e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 178 3.444 3.037 1 T 1.986e+06 0.00e+00 a 0 - - >> 179 3.458 3.002 1 T 3.026e+06 0.00e+00 a 0 - - >> 180 3.413 2.996 1 T 7.001e+05 0.00e+00 a 0 - - >> 181 3.441 2.946 1 T 2.081e+06 0.00e+00 a 0 - - >> 182 2.046 4.446 1 T 6.114e+05 0.00e+00 a 0 HB2.2 HA.2 >> 183 1.927 4.439 1 T 3.570e+05 0.00e+00 a 0 HB3.2 HA.2 >> 184 2.082 4.563 1 T 5.181e+05 0.00e+00 a 0 HB2.5 HA.5 >> 185 7.245 5.454 1 T 1.743e+05 0.00e+00 a 0 QD.12 HA.11 >> 186 7.246 5.793 1 T 1.532e+05 0.00e+00 a 0 QD.12 HA.3 >> 188 8.970 7.886 1 T 1.172e+05 0.00e+00 a 0 H.12 H.14 >> 189 7.885 8.514 1 T 1.704e+06 0.00e+00 a 0 H.2 H.1 >> 190 7.888 8.971 1 T 1.681e+05 0.00e+00 a 0 H.2 H.12 >> 191 7.231 8.529 1 T 6.248e+05 0.00e+00 a 0 H.6 H.5 >> 192 7.245 8.970 1 T 3.773e+05 0.00e+00 a 0 QD.12 H.12 >> 193 7.296 8.819 1 T 1.750e+05 0.00e+00 a 0 H.10 H.4 >> 194 7.233 8.816 1 T 1.360e+05 0.00e+00 a 0 H.6 H.4 >> 195 7.482 8.643 1 T 4.492e+05 0.00e+00 a 0 - - >> 196 7.481 8.566 1 T 4.287e+05 0.00e+00 a 0 - - >> 197 7.483 5.339 1 T 2.687e+05 0.00e+00 a 0 - - >> 198 7.483 4.142 1 T 1.539e+05 0.00e+00 a 0 - - >> 199 7.482 1.370 1 T 1.098e+05 0.00e+00 a 0 - HB3.9 >> 200 7.231 0.741 1 T 1.985e+05 0.00e+00 a 0 H.6 QD1.10 >> 201 7.236 1.551 1 T 1.593e+05 0.00e+00 a 0 - HB.10 >> 202 8.232 1.071 1 T 1.100e+05 0.00e+00 a 0 H.7 HG13.7 >> 203 8.522 1.046 1 T 1.157e+05 0.00e+00 a 0 - - >> 204 8.532 1.549 1 T 1.722e+05 0.00e+00 a 0 H.5 HG2.5 >> 205 8.749 2.046 1 T 1.069e+05 0.00e+00 a 0 H.3 HB2.2 >> 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG2.2 >> 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG3.2 >> 207 8.512 2.993 1 T 1.116e+05 0.00e+00 a 0 H.1 HB3.12 >> 208 7.245 2.661 1 T 1.082e+05 0.00e+00 a 0 - - >> 209 8.819 4.044 1 T 1.018e+05 0.00e+00 a 0 H.4 HA.9 >> 210 8.514 4.187 1 T 1.301e+05 0.00e+00 a 0 H.1 - >> 211 8.753 4.323 1 T 1.242e+05 0.00e+00 a 0 H.3 HG3.3 >> 212 8.706 4.365 1 T 1.425e+05 0.00e+00 a 0 - - >> 213 7.232 3.921 1 T 1.665e+05 0.00e+00 a 0 H.6 HB2.6 >> 214 8.411 5.552 1 T 1.737e+05 0.00e+00 a 0 - - >> 215 7.375 7.112 1 T 1.716e+05 0.00e+00 a 0 - - >> 216 5.457 5.795 1 T 1.120e+06 0.00e+00 a 0 HA.11 HA.3 >> 217 5.797 4.574 1 T 1.352e+05 0.00e+00 a 0 HA.3 HG2.3 >> 218 4.284 1.808 1 T 1.033e+05 0.00e+00 a 0 HA.7 HB.7 >> 219 4.487 3.767 1 T 2.992e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 220 3.779 4.469 1 T 4.593e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 221 3.748 4.469 1 T 4.444e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 222 4.323 4.576 1 T 1.934e+06 0.00e+00 a 0 HG3.3 HG2.3 >> 223 3.912 4.374 1 T 7.826e+05 0.00e+00 a 0 HB2.6 HA.6 >> 224 3.780 4.371 1 T 7.970e+05 0.00e+00 a 0 HB3.6 HA.6 >> 225 3.457 4.963 1 T 4.089e+05 0.00e+00 a 0 HB2.12 HA.12 >> 226 3.419 4.965 1 T 4.702e+05 0.00e+00 a 0 HB2.12 HA.12 >> 227 2.992 4.964 1 T 3.171e+05 0.00e+00 a 0 HB3.12 HA.12 >> 228 3.441 2.994 1 T 7.734e+05 0.00e+00 a 0 HB2.12 HB3.12 >> 229 3.025 3.436 1 T 1.069e+06 0.00e+00 a 0 - - >> 230 2.963 3.436 1 T 2.941e+06 0.00e+00 a 0 - - >> 231 2.983 3.405 1 T 2.677e+06 0.00e+00 a 0 - - >> 232 2.986 3.444 1 T 1.331e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD3.13 >> 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD3.13 >> 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD3.13 >> 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD2.13 >> 236 2.995 2.045 1 T 1.789e+05 0.00e+00 a 0 HB3.12 HB2.2 >> 237 2.993 1.928 1 T 1.054e+05 0.00e+00 a 0 HB3.12 HB3.2 >> 238 3.232 4.587 1 T 4.035e+05 0.00e+00 a 0 HB2.14 HA.14 >> 239 3.190 4.588 1 T 4.902e+05 0.00e+00 a 0 HB2.14 HA.14 >> 240 2.847 4.586 1 T 4.279e+05 0.00e+00 a 0 HB3.14 HA.14 >> 241 2.806 4.587 1 T 3.499e+05 0.00e+00 a 0 HB3.14 HA.14 >> 242 2.840 3.210 1 T 5.095e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 243 2.812 3.208 1 T 5.386e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 244 3.152 5.455 1 T 1.086e+06 0.00e+00 a 0 HB2.11 HA.11 >> 245 3.067 5.468 1 T 3.784e+05 0.00e+00 a 0 HB3.11 HA.11 >> 246 3.049 4.327 1 T 4.817e+05 0.00e+00 a 0 HB3.11 HG3.3 >> 247 3.144 4.327 1 T 8.572e+05 0.00e+00 a 0 HB2.11 HG3.3 >> 248 3.172 4.327 1 T 6.109e+05 0.00e+00 a 0 HB2.11 HG3.3 >> 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD2.2 >> 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD3.2 >> 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD2.2 >> 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD3.2 >> 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD3.2 >> 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD2.2 >> 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD3.2 >> 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD2.2 >> 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE2.5 >> 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE3.5 >> 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE2.5 >> 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE3.5 >> 254 1.452 2.090 1 T 8.933e+05 0.00e+00 a 0 HG3.5 HB2.5 >> 255 1.534 2.088 1 T 1.469e+06 0.00e+00 a 0 HG2.5 HB2.5 >> 256 1.468 1.710 1 T 4.495e+06 0.00e+00 a 0 - - >> 257 1.554 1.728 1 T 7.834e+06 0.00e+00 a 0 - - >> 258 2.463 5.092 1 T 7.156e+05 0.00e+00 a 0 HB2.8 HA.8 >> 259 2.051 5.094 1 T 4.507e+05 0.00e+00 a 0 HB3.8 HA.8 >> 260 2.132 5.093 1 T 1.215e+05 0.00e+00 a 0 HG2.9 HA.8 >> 261 2.463 3.534 1 T 1.425e+05 0.00e+00 a 0 HB2.8 HD3.8 >> 262 2.040 3.610 1 T 1.154e+05 0.00e+00 a 0 HB3.8 HD2.8 >> 263 1.956 3.534 1 T 1.275e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 264 1.965 3.601 1 T 3.457e+05 0.00e+00 a 0 HG2.8 HD2.8 >> 265 1.848 3.534 1 T 1.097e+06 0.00e+00 a 0 HG3.8 HD3.8 >> 266 1.879 3.608 1 T 2.960e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 267 1.823 3.603 1 T 5.173e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 268 1.851 3.606 1 T 2.723e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 269 1.835 2.453 1 T 1.468e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 270 1.954 2.458 1 T 1.458e+06 0.00e+00 a 0 HG2.8 HB2.8 >> 273 2.036 2.462 1 T 3.960e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 274 2.066 2.464 1 T 2.607e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 275 4.321 2.699 1 T 1.521e+05 0.00e+00 a 0 - - >> 276 2.187 2.692 1 T 6.269e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 277 2.703 4.332 1 T 2.607e+05 0.00e+00 a 0 HB2.3 HG3.3 >> 278 2.192 4.324 1 T 3.346e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 279 2.215 4.327 1 T 3.588e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 280 1.801 4.308 1 T 2.880e+05 0.00e+00 a 0 HB.7 HA.7 >> 281 1.467 4.316 1 T 1.314e+05 0.00e+00 a 0 HG12.7 HA.7 >> 282 1.070 4.313 1 T 2.176e+05 0.00e+00 a 0 HG13.7 HA.7 >> 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QG2.7 HA.7 >> 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QD1.7 HA.7 >> 284 1.110 1.812 1 T 1.265e+05 0.00e+00 a 0 HG13.7 HB.7 >> 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QG2.7 HB.7 >> 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QD1.7 HB.7 >> 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QD1.7 HB.7 >> 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QG2.7 HB.7 >> 287 1.471 1.808 1 T 1.977e+05 0.00e+00 a 0 HG12.7 HB.7 >> 288 0.860 1.468 1 T 5.303e+06 0.00e+00 a 0 - - >> 289 0.873 1.070 1 T 1.470e+07 0.00e+00 a 0 - - >> 290 1.066 1.508 1 T 6.710e+05 0.00e+00 a 0 HG13.7 HG12.7 >> 291 1.095 1.458 1 T 4.856e+05 0.00e+00 a 0 HG13.7 HG12.7 >> 292 1.046 1.462 1 T 1.337e+06 0.00e+00 a 0 HG13.7 HG12.7 >> 293 1.846 0.859 1 T 5.892e+05 0.00e+00 a 0 - - >> 294 1.768 0.854 1 T 2.610e+05 0.00e+00 a 0 - - >> 295 1.784 1.071 1 T 2.990e+05 0.00e+00 a 0 - - >> 296 3.772 0.857 1 T 1.745e+05 0.00e+00 a 0 HD2.9 - >> 297 3.722 0.856 1 T 1.136e+05 0.00e+00 a 0 HD3.9 - >> 298 3.538 0.857 1 T 1.279e+05 0.00e+00 a 0 HD3.8 - >> 299 3.605 0.858 1 T 9.571e+04 0.00e+00 a 0 HD2.8 - >> 300 2.453 0.859 1 T 1.411e+05 0.00e+00 a 0 HB2.8 - >> 301 1.931 0.860 1 T 1.388e+05 0.00e+00 a 0 HB3.2 - >> 302 0.855 2.464 1 T 1.111e+05 0.00e+00 a 0 - HB2.8 >> 303 0.855 2.423 1 T 8.710e+04 0.00e+00 a 0 - - >> 304 0.852 3.538 1 T 1.866e+05 0.00e+00 a 0 - HD3.8 >> 305 0.856 3.775 1 T 2.257e+05 0.00e+00 a 0 - HB3.6 >> 306 0.855 4.484 1 T 1.457e+05 0.00e+00 a 0 - - >> 307 0.854 5.093 1 T 7.637e+05 0.00e+00 a 0 - HA.8 >> 309 1.576 4.046 1 T 2.117e+05 0.00e+00 a 0 HB.10 HA.10 >> 310 0.959 4.041 1 T 1.395e+05 0.00e+00 a 0 HG13.10 HA.10 >> 311 0.744 4.041 1 T 2.416e+05 0.00e+00 a 0 QD1.10 HA.10 >> 312 0.479 4.041 1 T 5.728e+05 0.00e+00 a 0 QG2.10 HA.10 >> 313 0.485 1.550 1 T 1.133e+06 0.00e+00 a 0 - - >> 314 0.743 1.550 1 T 3.826e+05 0.00e+00 a 0 - - >> 315 0.939 1.549 1 T 9.503e+05 0.00e+00 a 0 - - >> 316 0.952 0.480 1 T 2.520e+05 0.00e+00 a 0 - - >> 317 0.962 1.251 1 T 6.112e+06 0.00e+00 a 0 - - >> 318 0.733 1.250 1 T 4.444e+06 0.00e+00 a 0 - - >> 319 0.478 1.247 1 T 3.437e+05 0.00e+00 a 0 - - >> 320 0.480 0.960 1 T 2.823e+05 0.00e+00 a 0 - - >> 321 0.751 0.953 1 T 1.224e+07 0.00e+00 a 0 - - >> 322 1.552 0.745 1 T 2.547e+05 0.00e+00 a 0 - - >> 323 1.253 1.550 1 T 1.994e+05 0.00e+00 a 0 - - >> 324 1.388 4.045 1 T 2.300e+05 0.00e+00 a 0 HB3.9 HA.9 >> 325 1.359 4.040 1 T 2.675e+05 0.00e+00 a 0 HB3.9 HA.9 >> 326 1.366 3.773 1 T 1.360e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 327 1.362 3.730 1 T 1.443e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 328 2.211 3.769 1 T 2.263e+05 0.00e+00 a 0 HB2.9 HD2.9 >> 329 2.207 3.728 1 T 2.058e+05 0.00e+00 a 0 - - >> 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG2.9 HD2.9 >> 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG3.9 HD2.9 >> 331 2.051 3.720 1 T 3.537e+05 0.00e+00 a 0 HB3.8 HD3.9 >> 332 2.217 4.045 1 T 5.597e+05 0.00e+00 a 0 HB2.9 HA.9 >> 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG3.9 HA.9 >> 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG2.9 HA.9 >> 334 1.400 2.140 1 T 8.396e+05 0.00e+00 a 0 - - >> 335 1.339 2.140 1 T 2.221e+05 0.00e+00 a 0 - - >> 336 1.373 2.217 1 T 2.237e+06 0.00e+00 a 0 HB3.9 HB2.9 >> 337 3.771 2.055 1 T 2.779e+05 0.00e+00 a 0 HD2.9 HB3.8 >> 338 3.719 2.055 1 T 4.420e+05 0.00e+00 a 0 HD3.9 HB3.8 >> 339 3.719 2.458 1 T 2.522e+05 0.00e+00 a 0 HD3.9 HB2.8 >> 340 3.770 2.460 1 T 1.276e+05 0.00e+00 a 0 HD2.9 HB2.8 >> 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD2.13 >> 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD3.13 >> 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD2.13 >> 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD3.13 >> 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD2.13 >> 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD3.13 >> 345 2.506 4.452 1 T 7.706e+05 0.00e+00 a 0 HB2.13 HA.13 >> 346 2.248 4.453 1 T 1.082e+05 0.00e+00 a 0 HG2.13 HA.13 >> 347 2.147 4.453 1 T 1.689e+05 0.00e+00 a 0 HG3.13 HA.13 >> 348 2.061 4.454 1 T 4.570e+05 0.00e+00 a 0 - - >> 349 2.062 2.256 1 T 1.377e+06 0.00e+00 a 0 - - >> 350 2.260 2.501 1 T 9.354e+05 0.00e+00 a 0 HG2.13 HB2.13 >> 351 2.148 2.493 1 T 6.578e+05 0.00e+00 a 0 HG3.13 HB2.13 >> 352 2.059 2.502 1 T 3.521e+06 0.00e+00 a 0 - - >> 353 2.693 5.795 1 T 2.988e+05 0.00e+00 a 0 HB2.3 HA.3 >> 354 2.217 5.795 1 T 4.636e+05 0.00e+00 a 0 HB3.3 HA.3 >> 355 2.187 5.795 1 T 5.432e+05 0.00e+00 a 0 HB3.3 HA.3 >> 356 1.366 5.791 1 T 1.686e+05 0.00e+00 a 0 QG2.4 HA.3 >> 357 4.330 5.794 1 T 1.655e+05 0.00e+00 a 0 HG3.3 HA.3 >> 358 2.694 4.580 1 T 6.312e+05 0.00e+00 a 0 HB2.3 HG2.3 >> 359 2.217 4.575 1 T 2.974e+05 0.00e+00 a 0 HB3.3 HG2.3 >> 360 2.184 4.576 1 T 4.069e+05 0.00e+00 a 0 HB3.3 HG2.3 >> 361 1.731 4.553 1 T -9.330e+03 0.00e+00 a 0 - - >> 362 1.698 4.558 1 T 3.447e+04 0.00e+00 a 0 - - >> 363 1.541 4.557 1 T 1.080e+05 0.00e+00 a 0 HG2.5 HA.5 >> 364 1.461 4.560 1 T 1.137e+05 0.00e+00 a 0 HG3.5 HA.5 >> 365 1.369 4.555 1 T 2.152e+06 0.00e+00 a 0 QG2.4 HB.4 >> 366 1.370 4.498 1 T 7.171e+05 0.00e+00 a 0 QG2.4 HA.4 >> 367 3.864 4.081 1 T 2.812e+05 0.00e+00 a 0 - - >> 368 3.649 3.080 1 T 2.638e+05 0.00e+00 a 0 - - >> 369 3.066 3.640 1 T 2.252e+05 0.00e+00 a 0 - - >> 370 4.072 3.856 1 T 2.516e+05 0.00e+00 a 0 - - >> 371 2.772 2.951 1 T 2.823e+05 0.00e+00 a 0 - - >> 372 2.942 2.766 1 T 3.093e+05 0.00e+00 a 0 - - >> 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD3.13 HB3.12 >> 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD2.13 HB3.12 >> 374 3.774 4.315 1 T 3.519e+05 0.00e+00 a 0 HD2.9 HA.7 >> 375 3.716 4.317 1 T 2.321e+05 0.00e+00 a 0 HD3.9 HA.7 >> 376 4.329 5.457 1 T 1.468e+05 0.00e+00 a 0 HG3.3 HA.11 >> 377 2.456 3.720 1 T 1.540e+05 0.00e+00 a 0 HB2.8 HD3.9 >> 378 3.147 4.578 1 T 1.730e+05 0.00e+00 a 0 HB2.11 HG2.3 >> 379 3.172 4.576 1 T 3.628e+05 0.00e+00 a 0 HB2.11 HG2.3 >> 380 3.854 4.391 1 T 2.220e+05 0.00e+00 a 0 - - >> 381 1.439 4.604 1 T 8.019e+04 0.00e+00 a 0 - - >> 382 1.687 4.437 1 T 2.259e+05 0.00e+00 a 0 HG2.2 HA.2 >> 383 1.650 4.436 1 T 2.179e+05 0.00e+00 a 0 HG3.2 HA.2 >> 384 1.694 1.923 1 T 4.157e+06 0.00e+00 a 0 HG2.2 HB3.2 >> 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD3.13 HB2.13 >> 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD2.13 HB2.13 >> 386 4.466 2.061 1 T 9.811e+04 0.00e+00 a 0 - - >> 387 4.040 1.252 1 T 1.451e+05 0.00e+00 a 0 HA.10 HG12.10 >> 388 4.407 3.869 1 T 2.069e+05 0.00e+00 a 0 - - >> 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD3.2 HB2.2 >> 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD2.2 HB2.2 >> 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD2.2 HB2.2 >> 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD3.2 HB2.2 >> 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD3.2 HB2.2 >> 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD2.2 HB2.2 >>; >> >> 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 . . 30654 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30654 1 >> >> stop_ >> >>save_ >> ; save_