data_30670 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of a triazole bridged KLK7 inhibitor ; _BMRB_accession_number 30670 _BMRB_flat_file_name bmr30670.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" 88 "13C chemical shifts" 43 "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-LYS-ALA-LEU-PHE-SER-ASN-PRO-PRO-ILE-ALA-PHE-PRO-ASN _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 1473.693 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GKALFSNPPIAFPN ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LYS 3 ALA 4 LEU 5 PHE 6 SER 7 ASN 8 PRO 9 PRO 10 ILE 11 ALA 12 PHE 13 PRO 14 ASN 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 . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_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 8.404 0.002 . 2 1 1 GLY HA2 H 4.311 0.008 . 3 1 1 GLY HA3 H 3.809 0.003 . 4 1 1 GLY CA C 42.234 0.010 . 5 1 1 GLY N N 108.474 0.000 . 6 2 2 LYS H H 7.937 0.001 . 7 2 2 LYS HA H 4.390 0.005 . 8 2 2 LYS HB2 H 1.911 0.007 . 9 2 2 LYS HB3 H 1.909 0.006 . 10 2 2 LYS HG2 H 1.327 0.008 . 11 2 2 LYS HG3 H 1.414 0.007 . 12 2 2 LYS HD2 H 1.639 0.007 . 13 2 2 LYS HD3 H 1.638 0.007 . 14 2 2 LYS HE2 H 2.904 0.005 . 15 2 2 LYS HE3 H 2.903 0.005 . 16 2 2 LYS HZ H 7.514 0.005 . 17 2 2 LYS CA C 53.856 0.000 . 18 2 2 LYS CB C 30.062 0.000 . 19 2 2 LYS CG C 22.429 0.008 . 20 2 2 LYS CD C 26.165 0.000 . 21 2 2 LYS CE C 39.270 0.000 . 22 2 2 LYS N N 121.829 0.000 . 23 2 2 LYS NZ N 112.580 0.000 . 24 3 3 ALA H H 8.615 0.003 . 25 3 3 ALA HA H 5.264 0.006 . 26 3 3 ALA HB H 1.846 0.006 . 27 3 3 ALA HB H 2.416 0.004 . 28 3 3 ALA CA C 51.448 0.000 . 29 3 3 ALA CB C 35.501 0.001 . 30 3 3 ALA N N 121.884 0.000 . 31 4 4 LEU H H 8.599 0.005 . 32 4 4 LEU HA H 4.405 0.007 . 33 4 4 LEU HB2 H 1.419 0.005 . 34 4 4 LEU HB3 H 1.497 0.008 . 35 4 4 LEU HG H 1.492 0.004 . 36 4 4 LEU HD1 H 0.900 0.013 . 37 4 4 LEU HD2 H 0.878 0.016 . 38 4 4 LEU CA C 50.691 0.000 . 39 4 4 LEU CB C 41.053 0.006 . 40 4 4 LEU CG C 24.409 0.000 . 41 4 4 LEU CD1 C 22.267 0.000 . 42 4 4 LEU CD2 C 20.681 0.000 . 43 4 4 LEU N N 121.884 0.000 . 44 5 5 PHE H H 8.579 0.000 . 45 5 5 PHE HA H 4.594 0.006 . 46 5 5 PHE HB2 H 2.971 0.004 . 47 5 5 PHE HB3 H 3.264 0.012 . 48 5 5 PHE HD1 H 7.324 0.000 . 49 5 5 PHE HD2 H 7.324 0.000 . 50 5 5 PHE CA C 55.185 0.000 . 51 5 5 PHE CB C 34.185 0.002 . 52 5 5 PHE N N 123.156 0.000 . 53 6 6 SER H H 7.327 0.002 . 54 6 6 SER HA H 4.278 0.006 . 55 6 6 SER HB2 H 3.632 0.003 . 56 6 6 SER HB3 H 3.862 0.007 . 57 6 6 SER CA C 54.605 0.000 . 58 6 6 SER CB C 61.717 0.006 . 59 6 6 SER N N 114.729 0.000 . 60 7 7 ASN H H 8.295 0.002 . 61 7 7 ASN HA H 5.009 0.006 . 62 7 7 ASN HB2 H 2.584 0.006 . 63 7 7 ASN HB3 H 2.837 0.007 . 64 7 7 ASN HD21 H 7.556 0.000 . 65 7 7 ASN HD22 H 6.852 0.001 . 66 7 7 ASN CA C 47.206 0.000 . 67 7 7 ASN CB C 37.134 0.006 . 68 7 7 ASN N N 117.002 0.000 . 69 7 7 ASN ND2 N 112.153 0.002 . 70 8 8 PRO HA H 5.071 0.005 . 71 8 8 PRO HB2 H 2.091 0.008 . 72 8 8 PRO HB3 H 2.387 0.006 . 73 8 8 PRO HG2 H 1.776 0.006 . 74 8 8 PRO HG3 H 1.925 0.006 . 75 8 8 PRO HD2 H 3.455 0.003 . 76 8 8 PRO HD3 H 3.541 0.004 . 77 8 8 PRO CA C 59.860 0.000 . 78 8 8 PRO CB C 30.309 0.016 . 79 8 8 PRO CG C 21.857 0.009 . 80 8 8 PRO CD C 47.554 0.009 . 81 9 9 PRO HA H 4.264 0.008 . 82 9 9 PRO HB2 H 1.665 0.006 . 83 9 9 PRO HB3 H 2.113 0.008 . 84 9 9 PRO HG2 H 2.110 0.007 . 85 9 9 PRO HG3 H 2.110 0.006 . 86 9 9 PRO HD2 H 3.829 0.005 . 87 9 9 PRO HD3 H 3.646 0.004 . 88 9 9 PRO CA C 60.761 0.000 . 89 9 9 PRO CB C 29.633 0.073 . 90 9 9 PRO CG C 24.972 0.000 . 91 9 9 PRO CD C 47.919 0.017 . 92 10 10 ILE H H 7.348 0.003 . 93 10 10 ILE HA H 4.116 0.004 . 94 10 10 ILE HB H 1.411 0.012 . 95 10 10 ILE HG12 H 0.848 0.008 . 96 10 10 ILE HG13 H 1.258 0.006 . 97 10 10 ILE HG2 H 0.495 0.004 . 98 10 10 ILE HD1 H 0.739 0.004 . 99 10 10 ILE CA C 56.503 0.000 . 100 10 10 ILE CB C 38.358 0.000 . 101 10 10 ILE CG1 C 24.320 0.018 . 102 10 10 ILE CG2 C 14.465 0.000 . 103 10 10 ILE CD1 C 10.356 0.000 . 104 10 10 ILE N N 119.801 0.000 . 105 11 11 ALA H H 8.497 0.001 . 106 11 11 ALA HA H 5.187 0.011 . 107 11 11 ALA HB H 2.949 0.005 . 108 11 11 ALA HB H 3.097 0.004 . 109 11 11 ALA CA C 50.478 0.000 . 110 11 11 ALA CB C 25.637 0.018 . 111 11 11 ALA N N 121.064 0.000 . 112 12 12 PHE H H 8.848 0.002 . 113 12 12 PHE HA H 4.939 0.008 . 114 12 12 PHE HB2 H 2.993 0.007 . 115 12 12 PHE HB3 H 3.362 0.008 . 116 12 12 PHE HD1 H 7.230 0.001 . 117 12 12 PHE HD2 H 7.230 0.001 . 118 12 12 PHE CA C 53.741 0.000 . 119 12 12 PHE CB C 36.423 0.007 . 120 12 12 PHE N N 122.059 0.000 . 121 13 13 PRO HA H 4.413 0.005 . 122 13 13 PRO HB2 H 1.994 0.005 . 123 13 13 PRO HB3 H 2.431 0.004 . 124 13 13 PRO HG2 H 2.096 0.006 . 125 13 13 PRO HG3 H 2.185 0.005 . 126 13 13 PRO HD2 H 4.057 0.011 . 127 13 13 PRO HD3 H 4.013 0.014 . 128 13 13 PRO CA C 62.455 0.000 . 129 13 13 PRO CB C 29.031 0.003 . 130 13 13 PRO CG C 24.991 0.020 . 131 13 13 PRO CD C 48.433 0.004 . 132 14 14 ASN H H 7.850 0.001 . 133 14 14 ASN HA H 4.572 0.007 . 134 14 14 ASN HB2 H 2.867 0.003 . 135 14 14 ASN HB3 H 3.181 0.009 . 136 14 14 ASN HD21 H 7.440 0.000 . 137 14 14 ASN HD22 H 6.588 0.001 . 138 14 14 ASN CA C 50.255 0.000 . 139 14 14 ASN CB C 34.468 0.014 . 140 14 14 ASN N N 113.683 0.000 . 141 14 14 ASN ND2 N 109.273 0.003 . 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 44.063 0.002 . 2 101 1 WMH H2 H 4.480 0.004 . 3 101 1 WMH H1 H 4.178 0.004 . 4 101 1 WMH H5 H 7.400 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 12 2 H 12 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 30670 >> _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 8.398 4.304 1 T 8.594e+05 0.00e+00 a 0 H.1 HA2.1 >> 2 8.403 3.809 1 T 1.594e+06 0.00e+00 a 0 H.1 HA3.1 >> 3 7.937 4.304 1 T 5.855e+05 0.00e+00 a 0 H.2 HA2.1 >> 4 7.939 4.392 1 T 6.505e+05 0.00e+00 a 0 H.2 HA.2 >> 5 7.937 3.809 1 T 3.714e+05 0.00e+00 a 0 H.2 HA3.1 >> 6 7.937 1.916 1 T 1.676e+06 0.00e+00 a 0 H.2 HB2.2 >> 6 7.937 1.916 1 T 1.676e+06 0.00e+00 a 0 H.2 HB3.2 >> 7 8.602 5.263 1 T 4.362e+06 0.00e+00 a 0 H.4 HA.3 >> 8 8.617 4.388 1 T 4.676e+06 0.00e+00 a 0 H.3 HA.2 >> 9 8.614 2.414 1 T 1.365e+06 0.00e+00 a 0 H.3 HB2.3 >> 11 8.617 1.848 1 T 7.362e+05 0.00e+00 a 0 H.3 HB3.3 >> 12 8.602 4.406 1 T 5.037e+06 0.00e+00 a 0 H.4 HA.4 >> 13 8.597 1.492 1 T 1.124e+06 0.00e+00 a 0 H.4 HB2.4 >> 14 8.579 4.598 1 T 1.070e+06 0.00e+00 a 0 H.5 HA.5 >> 15 8.579 2.971 1 T 1.234e+06 0.00e+00 a 0 H.5 HB3.5 >> 16 8.579 4.407 1 T 4.602e+06 0.00e+00 a 0 H.5 HA.4 >> 18 7.326 4.596 1 T 1.310e+06 0.00e+00 a 0 H.6 HA.5 >> 19 7.326 3.633 1 T 3.548e+05 0.00e+00 a 0 H.6 HB3.6 >> 20 8.287 5.005 1 T 6.311e+05 0.00e+00 a 0 H.7 HA.7 >> 21 8.295 4.278 1 T 1.704e+06 0.00e+00 a 0 H.7 HA.6 >> 22 8.295 3.864 1 T 1.782e+06 0.00e+00 a 0 H.7 HB2.6 >> 23 8.295 3.633 1 T 4.211e+05 0.00e+00 a 0 H.7 HB3.6 >> 24 8.295 2.838 1 T 8.116e+05 0.00e+00 a 0 H.7 HB2.7 >> 25 8.295 2.581 1 T 5.035e+05 0.00e+00 a 0 H.7 HB3.7 >> 26 7.348 4.118 1 T 3.482e+05 0.00e+00 a 0 H.10 HA.10 >> 27 7.347 0.846 1 T 1.401e+05 0.00e+00 a 0 H.10 HG13.10 >> 28 7.345 1.406 1 T 5.494e+05 0.00e+00 a 0 H.10 HB.10 >> 29 8.499 5.183 1 T 8.864e+05 0.00e+00 a 0 H.11 HA.11 >> 30 8.497 3.092 1 T 2.591e+05 0.00e+00 a 0 H.11 HB2.11 >> 31 8.497 2.946 1 T 8.133e+05 0.00e+00 a 0 H.11 HB3.11 >> 32 8.497 4.118 1 T 4.213e+06 0.00e+00 a 0 H.11 HA.10 >> 33 8.842 4.933 1 T 4.274e+05 0.00e+00 a 0 H.12 HA.12 >> 34 8.850 3.357 1 T 3.393e+05 0.00e+00 a 0 H.12 HB2.12 >> 35 8.849 2.990 1 T 1.961e+06 0.00e+00 a 0 H.12 HB3.12 >> 36 8.850 5.181 1 T 4.114e+06 0.00e+00 a 0 H.12 HA.11 >> 37 4.057 4.934 1 T 2.204e+06 0.00e+00 a 0 HD3.13 HA.12 >> 38 4.008 4.934 1 T 1.254e+06 0.00e+00 a 0 HD2.13 HA.12 >> 39 4.063 4.414 1 T 2.160e+05 0.00e+00 a 0 - - >> 40 4.006 4.407 1 T 1.983e+05 0.00e+00 a 0 - - >> 41 4.054 3.360 1 T 5.744e+05 0.00e+00 a 0 HD3.13 HB2.12 >> 42 4.006 3.360 1 T 1.110e+06 0.00e+00 a 0 HD2.13 HB2.12 >> 43 7.848 4.568 1 T 8.610e+05 0.00e+00 a 0 H.14 HA.14 >> 44 7.851 4.413 1 T 5.891e+05 0.00e+00 a 0 H.14 HA.13 >> 45 7.850 3.181 1 T 2.329e+05 0.00e+00 a 0 H.14 HB2.14 >> 46 7.850 2.868 1 T 9.310e+05 0.00e+00 a 0 H.14 HB3.14 >> 47 7.350 4.261 1 T 3.249e+06 0.00e+00 a 0 H.10 HA.9 >> 48 3.631 4.278 1 T 1.699e+06 0.00e+00 a 0 - - >> 49 3.828 4.271 1 T 2.704e+06 0.00e+00 a 0 - - >> 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HB2.9 >> 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HG3.9 >> 50 3.826 2.101 1 T 2.010e+06 0.00e+00 a 0 HD3.9 HG2.9 >> 51 3.645 2.117 1 T 1.844e+06 0.00e+00 a 0 HD2.9 HG3.9 >> 52 3.831 3.645 1 T 1.674e+07 0.00e+00 a 0 HD3.9 HD2.9 >> 53 3.648 3.826 1 T 2.159e+07 0.00e+00 a 0 - - >> 54 3.825 5.068 1 T 2.526e+06 0.00e+00 a 0 HD3.9 HA.8 >> 55 3.646 5.068 1 T 1.548e+06 0.00e+00 a 0 HD2.9 HA.8 >> 56 3.539 1.935 1 T 7.690e+05 0.00e+00 a 0 HD2.8 HG2.8 >> 57 3.455 1.928 1 T 1.397e+06 0.00e+00 a 0 HD3.8 HG2.8 >> 58 3.539 1.776 1 T 1.001e+06 0.00e+00 a 0 HD2.8 HG3.8 >> 59 3.453 1.776 1 T 1.164e+06 0.00e+00 a 0 HD3.8 HG3.8 >> 60 2.397 3.455 1 T 3.027e+05 0.00e+00 a 0 HB2.8 HD3.8 >> 61 1.921 3.544 1 T 7.802e+05 0.00e+00 a 0 HG2.8 HD2.8 >> 62 1.777 3.544 1 T 8.553e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 63 1.925 3.454 1 T 1.450e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 64 1.773 3.452 1 T 1.026e+06 0.00e+00 a 0 HG3.8 HD3.8 >> 65 2.387 5.066 1 T 9.546e+05 0.00e+00 a 0 HB2.8 HA.8 >> 66 2.097 5.068 1 T 9.379e+05 0.00e+00 a 0 HB3.8 HA.8 >> 67 1.919 1.775 1 T 1.555e+07 0.00e+00 a 0 HG2.8 HG3.8 >> 68 1.783 1.927 1 T 1.374e+07 0.00e+00 a 0 - - >> 69 1.780 2.083 1 T 9.118e+05 0.00e+00 a 0 HG3.8 HB3.8 >> 70 1.925 2.077 1 T 1.436e+06 0.00e+00 a 0 - - >> 71 4.060 2.182 1 T 5.422e+05 0.00e+00 a 0 HD3.13 HG2.13 >> 72 4.007 2.190 1 T 7.012e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 74 4.018 2.099 1 T 3.839e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 75 2.431 4.053 1 T 1.848e+05 0.00e+00 a 0 HB2.13 HD2.13 >> 75 2.431 4.053 1 T 1.848e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 76 1.993 4.003 1 T 4.508e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 77 1.994 4.059 1 T 3.803e+05 0.00e+00 a 0 HB3.13 HD3.13 >> 79 2.177 4.054 1 T 9.614e+05 0.00e+00 a 0 HG2.13 HD3.13 >> 80 2.185 4.012 1 T 1.078e+06 0.00e+00 a 0 HG2.13 HD2.13 >> 81 2.092 4.057 1 T 8.497e+05 0.00e+00 a 0 HG3.13 HD3.13 >> 82 2.092 4.003 1 T 4.236e+05 0.00e+00 a 0 HG3.13 HD2.13 >> 83 1.988 4.412 1 T 4.240e+05 0.00e+00 a 0 HB3.13 HA.13 >> 84 2.181 4.405 1 T 2.353e+05 0.00e+00 a 0 HG2.13 HA.13 >> 85 2.095 4.408 1 T 3.621e+05 0.00e+00 a 0 HG3.13 HA.13 >> 86 2.429 4.414 1 T 1.180e+06 0.00e+00 a 0 HB2.13 HA.13 >> 87 1.658 3.836 1 T 2.644e+05 0.00e+00 a 0 HB3.9 HD3.9 >> 88 1.658 3.646 1 T 3.925e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 89 2.102 3.643 1 T 1.796e+06 0.00e+00 a 0 HB2.9 HD2.9 >> 90 2.098 3.826 1 T 1.722e+06 0.00e+00 a 0 HG3.9 HD3.9 >> 91 7.353 1.253 1 T 9.065e+04 0.00e+00 a 0 H.10 HG12.10 >> 94 8.849 5.257 1 T 2.820e+05 0.00e+00 a 0 H.12 HA.3 >> 95 8.602 5.179 1 T 2.530e+05 0.00e+00 a 0 H.4 HA.11 >> 96 8.404 4.570 1 T 4.506e+05 0.00e+00 a 0 H.1 HA.14 >> 97 7.850 3.361 1 T 6.699e+05 0.00e+00 a 0 H.14 HB2.12 >> 98 7.851 2.993 1 T 4.858e+05 0.00e+00 a 0 H.14 HB3.12 >> 99 7.937 2.993 1 T 3.761e+05 0.00e+00 a 0 H.2 HB3.12 >> 100 8.498 0.493 1 T 3.395e+05 0.00e+00 a 0 H.11 QG2.10 >> 101 8.849 3.100 1 T 8.416e+05 0.00e+00 a 0 H.12 HB2.11 >> 102 7.229 2.995 1 T 9.833e+05 0.00e+00 a 0 QD.12 HB3.12 >> 103 7.229 3.363 1 T 4.301e+05 0.00e+00 a 0 QD.12 HB2.12 >> 104 7.324 3.267 1 T 2.926e+05 0.00e+00 a 0 QD.5 HB2.5 >> 105 7.439 6.589 1 T 3.953e+07 0.00e+00 a 0 HD21.14 HD22.14 >> 106 7.555 6.854 1 T 2.903e+07 0.00e+00 a 0 HD21.7 HD22.7 >> 107 7.440 3.181 1 T 4.719e+05 0.00e+00 a 0 HD21.14 HB2.14 >> 108 7.440 2.866 1 T 4.781e+05 0.00e+00 a 0 HD21.14 HB3.14 >> 109 6.588 3.181 1 T 2.516e+05 0.00e+00 a 0 HD22.14 HB2.14 >> 110 6.588 2.867 1 T 2.468e+05 0.00e+00 a 0 HD22.14 HB3.14 >> 111 6.851 2.840 1 T 9.117e+04 0.00e+00 a 0 HD22.7 HB2.7 >> 112 7.555 2.838 1 T 2.315e+05 0.00e+00 a 0 HD21.7 HB2.7 >> 113 6.588 1.919 1 T 1.716e+05 0.00e+00 a 0 HD22.14 HB3.2 >> 113 6.588 1.919 1 T 1.716e+05 0.00e+00 a 0 HD22.14 HB2.2 >> 114 7.229 1.909 1 T 2.818e+05 0.00e+00 a 0 QD.12 HB2.2 >> 115 8.849 7.231 1 T 2.729e+05 0.00e+00 a 0 H.12 QD.12 >> 116 8.594 7.345 1 T 4.860e+05 0.00e+00 a 0 H.4 H.10 >> 117 8.404 7.937 1 T 6.744e+05 0.00e+00 a 0 H.1 H.2 >> 118 8.404 7.851 1 T 7.044e+05 0.00e+00 a 0 H.1 H.14 >> 119 7.394 2.946 1 T 1.561e+06 0.00e+00 a 0 - HB3.11 >> 120 7.393 3.097 1 T 3.043e+05 0.00e+00 a 0 - HB2.11 >> 121 7.394 4.124 1 T 2.117e+05 0.00e+00 a 0 - HA.10 >> 122 5.259 2.417 1 T 3.269e+05 0.00e+00 a 0 HA.3 HB2.3 >> 123 5.263 1.850 1 T 3.807e+05 0.00e+00 a 0 HA.3 HB3.3 >> 124 5.263 4.180 1 T 2.831e+05 0.00e+00 a 0 - - >> 125 7.937 8.406 1 T 1.297e+06 0.00e+00 a 0 H.2 H.1 >> 126 7.851 8.406 1 T 1.260e+06 0.00e+00 a 0 H.14 H.1 >> 128 8.296 7.328 1 T 1.421e+05 0.00e+00 a 0 H.7 H.6 >> 129 8.497 7.394 1 T 1.853e+05 0.00e+00 a 0 H.11 - >> 130 5.203 3.101 1 T 2.116e+05 0.00e+00 a 0 HA.11 HB2.11 >> 131 5.070 3.829 1 T 2.844e+05 0.00e+00 a 0 HA.8 HD3.9 >> 132 5.056 2.386 1 T 2.496e+05 0.00e+00 a 0 - - >> 133 4.955 2.993 1 T 2.962e+05 0.00e+00 a 0 HA.12 HB3.12 >> 134 4.485 4.182 1 T 2.780e+06 0.00e+00 a 0 HG2.3 HG3.3 >> 135 4.591 2.969 1 T 3.427e+05 0.00e+00 a 0 HA.5 HB3.5 >> 136 4.180 3.099 1 T 9.032e+05 0.00e+00 a 0 HG3.3 HB2.11 >> 137 4.179 2.414 1 T 4.679e+05 0.00e+00 a 0 HG3.3 HB2.3 >> 138 4.174 1.857 1 T 2.248e+05 0.00e+00 a 0 HG3.3 HB3.3 >> 142 7.851 4.010 1 T 2.925e+05 0.00e+00 a 0 H.14 HD2.13 >> 143 7.851 1.993 1 T 3.262e+05 0.00e+00 a 0 H.14 HB3.13 >> 144 4.116 0.494 1 T 3.288e+05 0.00e+00 a 0 HA.10 QG2.10 >> 145 4.114 0.849 1 T 2.114e+05 0.00e+00 a 0 HA.10 HG13.10 >> 146 4.109 1.408 1 T 5.269e+05 0.00e+00 a 0 HA.10 HB.10 >> 147 4.115 1.257 1 T 1.577e+05 0.00e+00 a 0 HA.10 HG12.10 >> 148 1.446 0.497 1 T 3.607e+05 0.00e+00 a 0 HB.10 QG2.10 >> 149 1.362 0.494 1 T 2.091e+05 0.00e+00 a 0 - QG2.10 >> 150 1.408 0.738 1 T 2.022e+05 0.00e+00 a 0 HB.10 QD1.10 >> 151 1.258 0.848 1 T 4.470e+06 0.00e+00 a 0 HG12.10 HG13.10 >> 152 1.412 4.118 1 T 5.864e+05 0.00e+00 a 0 HB.10 HA.10 >> 153 1.257 4.114 1 T 1.466e+05 0.00e+00 a 0 HG12.10 HA.10 >> 154 0.493 4.117 1 T 5.898e+05 0.00e+00 a 0 QG2.10 HA.10 >> 155 0.735 4.115 1 T 4.343e+05 0.00e+00 a 0 QD1.10 HA.10 >> 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE3.2 HD2.2 >> 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE3.2 HD3.2 >> 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE2.2 HD2.2 >> 156 2.887 1.642 1 T 2.398e+06 0.00e+00 a 0 HE2.2 HD3.2 >> 157 1.921 2.873 1 T 1.463e+05 0.00e+00 a 0 - - >> 158 1.661 2.906 1 T 2.313e+06 0.00e+00 a 0 - - >> 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HB2.9 >> 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HG3.9 >> 159 4.268 2.117 1 T 5.941e+05 0.00e+00 a 0 HA.9 HG2.9 >> 160 4.417 2.433 1 T 2.615e+05 0.00e+00 a 0 HA.13 HB2.13 >> 161 4.364 1.917 1 T 1.088e+05 0.00e+00 a 0 - - >> 163 3.651 2.392 1 T 1.844e+05 0.00e+00 a 0 HD2.9 HB2.8 >> 164 4.284 3.631 1 T 8.420e+05 0.00e+00 a 0 HA.6 HB3.6 >> 166 4.318 3.811 1 T 5.330e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 167 3.536 3.455 1 T 2.395e+07 0.00e+00 a 0 - - >> 168 3.090 2.946 1 T 2.772e+07 0.00e+00 a 0 HB2.11 HB3.11 >> 169 3.255 2.971 1 T 1.427e+07 0.00e+00 a 0 HB2.5 HB3.5 >> 170 3.170 2.867 1 T 1.676e+07 0.00e+00 a 0 HB2.14 HB3.14 >> 171 2.823 2.584 1 T 1.391e+07 0.00e+00 a 0 HB2.7 HB3.7 >> 172 2.420 1.850 1 T 8.141e+06 0.00e+00 a 0 HB2.3 HB3.3 >> 174 2.376 2.092 1 T 7.482e+06 0.00e+00 a 0 HB2.8 HB3.8 >> 175 2.176 1.995 1 T 3.635e+06 0.00e+00 a 0 HG2.13 HB3.13 >> 176 2.130 1.673 1 T 3.213e+06 0.00e+00 a 0 - HB3.9 >> 178 1.939 1.327 1 T 1.078e+06 0.00e+00 a 0 - - >> 179 1.624 1.414 1 T 5.859e+06 0.00e+00 a 0 HD2.2 HG2.2 >> 179 1.624 1.414 1 T 5.859e+06 0.00e+00 a 0 HD3.2 HG2.2 >> 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HG.4 QD2.4 >> 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HG.4 QD1.4 >> 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HB2.4 QD2.4 >> 180 1.497 0.895 1 T 3.120e+06 0.00e+00 a 0 HB2.4 QD1.4 >> 181 1.416 0.847 1 T 1.064e+06 0.00e+00 a 0 HB3.4 QD2.4 >> 186 8.849 4.181 1 T 1.855e+05 0.00e+00 a 0 H.12 HG3.3 >> 187 8.616 5.265 1 T 3.157e+06 0.00e+00 a 0 H.3 HA.3 >> 188 8.619 4.482 1 T 2.454e+05 0.00e+00 a 0 H.3 HG2.3 >> 190 8.613 4.181 1 T 1.989e+05 0.00e+00 a 0 H.3 HG3.3 >> 191 8.579 3.264 1 T 4.918e+05 0.00e+00 a 0 H.5 HB2.5 >> 192 8.588 1.418 1 T 5.573e+05 0.00e+00 a 0 H.4 HB3.4 >> 193 8.616 1.904 1 T 5.781e+05 0.00e+00 a 0 H.3 HB3.2 >> 193 8.616 1.904 1 T 5.781e+05 0.00e+00 a 0 H.3 HB2.2 >> 194 7.937 1.412 1 T 1.462e+05 0.00e+00 a 0 H.2 HG2.2 >> 195 8.497 1.405 1 T 2.294e+05 0.00e+00 a 0 H.11 HB.10 >> 196 7.937 1.631 1 T 8.057e+04 0.00e+00 a 0 H.2 HD2.2 >> 196 7.937 1.631 1 T 8.057e+04 0.00e+00 a 0 H.2 HD3.2 >> 197 7.219 0.911 1 T 3.564e+05 0.00e+00 a 0 - - >> 198 7.220 0.733 1 T 2.188e+05 0.00e+00 a 0 - - >> 199 7.220 0.496 1 T 3.955e+05 0.00e+00 a 0 - - >> 200 7.219 1.490 1 T 3.076e+05 0.00e+00 a 0 - - >> 201 7.228 4.021 1 T 1.702e+05 0.00e+00 a 0 QD.12 HD2.13 >> 202 7.324 3.862 1 T 1.982e+05 0.00e+00 a 0 H.6 HB2.6 >> 203 7.324 4.271 1 T 3.110e+06 0.00e+00 a 0 H.6 HA.6 >> 204 7.354 0.488 1 T 1.095e+05 0.00e+00 a 0 H.10 QG2.10 >> 205 7.332 1.489 1 T 1.394e+05 0.00e+00 a 0 H.6 HG.4 >> 206 7.232 4.930 1 T 2.414e+05 0.00e+00 a 0 QD.12 HA.12 >> 208 7.393 1.665 1 T 1.654e+05 0.00e+00 a 0 - HB3.9 >> 209 4.288 3.879 1 T 2.230e+05 0.00e+00 a 0 - - >> 210 4.113 0.737 1 T 9.708e+04 0.00e+00 a 0 HA.10 QD1.10 >> 211 4.061 1.999 1 T 1.906e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 212 4.011 1.994 1 T 2.432e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 213 4.078 2.101 1 T 3.323e+05 0.00e+00 a 0 HD3.13 HG3.13 >> 214 4.056 2.431 1 T 1.104e+05 0.00e+00 a 0 HD3.13 HB2.13 >> 215 4.007 2.431 1 T 1.006e+05 0.00e+00 a 0 HD2.13 HB2.13 >> 216 3.827 1.670 1 T 1.011e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 217 3.648 1.666 1 T 2.103e+05 0.00e+00 a 0 HD2.9 HB3.9 >> 218 3.539 2.391 1 T 9.005e+04 0.00e+00 a 0 HD2.8 HB2.8 >> 219 3.454 2.389 1 T 1.384e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 220 1.904 1.420 1 T 3.412e+05 0.00e+00 a 0 HB2.2 HG2.2 >> 220 1.904 1.420 1 T 3.412e+05 0.00e+00 a 0 HB3.2 HG2.2 >> 221 1.253 0.496 1 T 1.293e+05 0.00e+00 a 0 HG12.10 QG2.10 >> 222 1.276 0.737 1 T 3.298e+06 0.00e+00 a 0 - - >> 223 1.946 1.417 1 T 3.260e+05 0.00e+00 a 0 - - >> 225 2.439 1.996 1 T 3.836e+06 0.00e+00 a 0 - - >> 226 8.298 6.195 1 T 2.116e+05 0.00e+00 a 0 H.7 - >> 227 8.847 7.941 1 T 1.116e+05 0.00e+00 a 0 H.12 H.2 >> 228 7.938 8.610 1 T 1.520e+05 0.00e+00 a 0 H.2 H.3 >> 229 7.936 8.849 1 T 2.359e+05 0.00e+00 a 0 - - >> 230 7.850 8.848 1 T 9.712e+04 0.00e+00 a 0 H.14 H.12 >> 231 8.403 8.844 1 T 1.588e+05 0.00e+00 a 0 H.1 H.12 >> 232 8.495 8.845 1 T 1.100e+05 0.00e+00 a 0 H.11 H.12 >> 233 7.395 8.495 1 T 6.681e+05 0.00e+00 a 0 - - >> 234 7.394 8.907 1 T 6.869e+05 0.00e+00 a 0 - - >> 235 7.341 8.595 1 T 7.262e+05 0.00e+00 a 0 H.10 H.4 >> 236 7.229 8.852 1 T 4.736e+05 0.00e+00 a 0 QD.12 H.12 >> 237 7.495 6.709 1 T 8.378e+05 0.00e+00 a 0 - - >> 238 7.476 6.863 1 T 3.249e+05 0.00e+00 a 0 - - >> 239 7.477 6.766 1 T 2.003e+05 0.00e+00 a 0 - - >> 240 7.596 6.940 1 T 2.905e+06 0.00e+00 a 0 - - >> 241 7.588 6.895 1 T 4.070e+06 0.00e+00 a 0 - - >> 242 7.327 8.292 1 T 3.805e+05 0.00e+00 a 0 H.6 H.7 >> 243 6.709 7.496 1 T 8.182e+05 0.00e+00 a 0 - - >> 244 6.514 7.358 1 T 9.196e+04 0.00e+00 a 0 - - >> 245 6.942 7.599 1 T 2.676e+06 0.00e+00 a 0 - - >> 246 6.768 7.481 1 T 1.594e+05 0.00e+00 a 0 - - >> 247 7.391 5.560 1 T 1.550e+05 0.00e+00 a 0 - - >> 248 8.241 4.537 1 T 1.679e+05 0.00e+00 a 0 - - >> 249 8.403 4.409 1 T 2.077e+05 0.00e+00 a 0 H.1 HA.4 >> 250 8.137 4.120 1 T 1.451e+05 0.00e+00 a 0 - - >> 251 8.064 4.270 1 T 1.574e+05 0.00e+00 a 0 - - >> 252 7.730 4.355 1 T 1.859e+05 0.00e+00 a 0 - - >> 253 8.032 4.861 1 T 1.110e+05 0.00e+00 a 0 - - >> 254 7.396 4.036 1 T 1.921e+05 0.00e+00 a 0 - - >> 255 8.406 3.179 1 T 1.128e+05 0.00e+00 a 0 H.1 HB2.14 >> 256 8.405 2.992 1 T 1.637e+05 0.00e+00 a 0 H.1 HB3.12 >> 257 7.938 3.179 1 T 8.515e+04 0.00e+00 a 0 H.2 HB2.14 >> 258 7.327 2.962 1 T 1.120e+05 0.00e+00 a 0 H.6 HB3.5 >> 259 6.587 2.987 1 T 9.258e+04 0.00e+00 a 0 HD22.14 HB3.12 >> 260 7.849 2.430 1 T 9.792e+04 0.00e+00 a 0 H.14 HB2.13 >> 261 8.322 2.272 1 T 1.149e+05 0.00e+00 a 0 - - >> 262 7.346 1.661 1 T 1.668e+05 0.00e+00 a 0 H.10 HB3.9 >> 263 7.214 1.266 1 T 1.047e+05 0.00e+00 a 0 - - >> 264 7.221 1.701 1 T 1.029e+05 0.00e+00 a 0 - - >> 265 7.439 1.915 1 T 1.021e+05 0.00e+00 a 0 - - >> 266 7.396 2.166 1 T 1.681e+05 0.00e+00 a 0 - - >> 267 7.338 2.109 1 T 2.129e+05 0.00e+00 a 0 - - >> 268 7.330 2.234 1 T 1.558e+05 0.00e+00 a 0 - - >> 269 8.241 1.463 1 T 1.045e+05 0.00e+00 a 0 - - >> 270 8.850 1.908 1 T 1.051e+05 0.00e+00 a 0 - - >> 271 8.600 0.498 1 T 9.365e+04 0.00e+00 a 0 - - >> 272 7.391 0.622 1 T 1.244e+05 0.00e+00 a 0 - - >> 273 5.267 5.175 1 T 3.898e+05 0.00e+00 a 0 - - >> 274 5.069 4.990 1 T 1.966e+05 0.00e+00 a 0 - - >> 275 5.182 4.176 1 T 1.204e+05 0.00e+00 a 0 HA.11 HG3.3 >> 276 5.215 2.948 1 T 2.335e+05 0.00e+00 a 0 HA.11 HB3.11 >> 277 5.144 2.941 1 T 1.920e+05 0.00e+00 a 0 - - >> 278 4.580 3.266 1 T 1.667e+05 0.00e+00 a 0 HA.14 HB2.5 >> 279 4.557 3.181 1 T 1.658e+05 0.00e+00 a 0 HA.14 HB2.14 >> 280 3.822 2.397 1 T 1.362e+05 0.00e+00 a 0 - - >> 281 4.242 1.664 1 T 1.804e+05 0.00e+00 a 0 - - >> 282 4.404 0.867 1 T 1.315e+05 0.00e+00 a 0 - - >> 283 4.264 0.864 1 T 1.102e+05 0.00e+00 a 0 - - >> 284 4.389 1.489 1 T 1.805e+05 0.00e+00 a 0 - - >> 285 4.400 1.418 1 T 1.908e+05 0.00e+00 a 0 - - >> 286 3.370 1.767 1 T 1.459e+05 0.00e+00 a 0 - - >> 287 4.143 3.958 1 T 6.399e+04 0.00e+00 a 0 - - >> 288 3.974 4.147 1 T 3.514e+05 0.00e+00 a 0 - - >> 289 3.974 3.835 1 T 1.212e+06 0.00e+00 a 0 - - >> 290 3.838 3.984 1 T 1.313e+06 0.00e+00 a 0 HD3.9 HD2.13 >> 291 4.172 4.479 1 T 6.045e+06 0.00e+00 a 0 HG3.3 HG2.3 >> 292 4.180 5.181 1 T 3.636e+05 0.00e+00 a 0 HG3.3 HA.11 >> 293 4.179 5.262 1 T 4.791e+05 0.00e+00 a 0 HG3.3 HA.3 >> 294 3.824 5.008 1 T 4.840e+05 0.00e+00 a 0 - - >> 295 3.650 5.005 1 T 2.824e+05 0.00e+00 a 0 - - >> 296 3.773 4.050 1 T 1.476e+05 0.00e+00 a 0 - - >> 297 3.372 4.010 1 T 1.151e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 298 3.346 4.010 1 T 1.231e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 299 3.359 4.939 1 T 5.830e+05 0.00e+00 a 0 HB2.12 HA.12 >> 300 3.360 2.985 1 T 1.381e+06 0.00e+00 a 0 - - >> 301 3.264 4.595 1 T 7.194e+05 0.00e+00 a 0 HB2.5 HA.5 >> 302 2.977 4.583 1 T 3.229e+05 0.00e+00 a 0 HB3.5 HA.5 >> 303 3.183 4.574 1 T 6.066e+05 0.00e+00 a 0 HB2.14 HA.14 >> 304 2.865 4.577 1 T 2.567e+05 0.00e+00 a 0 HB3.14 HA.14 >> 305 2.952 4.180 1 T 6.674e+05 0.00e+00 a 0 HB3.11 HG3.3 >> 306 3.097 4.173 1 T 1.022e+06 0.00e+00 a 0 HB2.11 HG3.3 >> 307 3.100 4.479 1 T 1.986e+05 0.00e+00 a 0 HB2.11 HG2.3 >> 308 3.097 5.176 1 T 1.154e+06 0.00e+00 a 0 HB2.11 HA.11 >> 309 2.958 5.184 1 T 3.076e+05 0.00e+00 a 0 HB3.11 HA.11 >> 310 2.952 3.099 1 T 2.195e+07 0.00e+00 a 0 HB3.11 HB2.11 >> 311 2.991 4.936 1 T 4.853e+05 0.00e+00 a 0 HB3.12 HA.12 >> 312 2.951 4.470 1 T 1.554e+05 0.00e+00 a 0 - - >> 313 2.839 5.007 1 T 1.025e+06 0.00e+00 a 0 HB2.7 HA.7 >> 314 2.579 5.007 1 T -6.632e+04 0.00e+00 a 0 HB3.7 HA.7 >> 315 2.421 5.258 1 T 3.790e+05 0.00e+00 a 0 HB2.3 HA.3 >> 316 2.413 4.477 1 T 9.811e+05 0.00e+00 a 0 HB2.3 HG2.3 >> 317 2.413 4.180 1 T 5.570e+05 0.00e+00 a 0 HB2.3 HG3.3 >> 318 2.382 3.644 1 T 3.116e+05 0.00e+00 a 0 HB2.8 HD2.9 >> 319 1.846 5.267 1 T 6.474e+05 0.00e+00 a 0 HB3.3 HA.3 >> 320 1.921 5.069 1 T 1.162e+05 0.00e+00 a 0 HG2.8 HA.8 >> 321 2.105 4.591 1 T 2.059e+05 0.00e+00 a 0 - HA.5 >> 322 2.112 4.262 1 T 1.044e+06 0.00e+00 a 0 HB2.9 HA.9 >> 323 1.906 4.386 1 T 8.078e+05 0.00e+00 a 0 HB2.2 HA.2 >> 324 1.854 4.479 1 T 4.716e+05 0.00e+00 a 0 - - >> 325 1.833 4.479 1 T 5.560e+05 0.00e+00 a 0 HB3.3 HG2.3 >> 326 1.847 4.181 1 T 3.026e+05 0.00e+00 a 0 HB3.3 HG3.3 >> 327 1.655 4.256 1 T 3.650e+05 0.00e+00 a 0 HB3.9 HA.9 >> 328 1.488 4.390 1 T 4.039e+05 0.00e+00 a 0 HG.4 HA.4 >> 329 1.415 4.408 1 T 5.800e+05 0.00e+00 a 0 HB3.4 HA.4 >> 330 1.489 3.631 1 T 1.200e+05 0.00e+00 a 0 HG.4 HB3.6 >> 331 1.414 3.630 1 T 1.269e+05 0.00e+00 a 0 HG2.2 HB3.6 >> 332 1.643 3.457 1 T 1.250e+05 0.00e+00 a 0 HD3.2 HD3.8 >> 332 1.643 3.457 1 T 1.250e+05 0.00e+00 a 0 HD2.2 HD3.8 >> 333 1.907 2.989 1 T 2.626e+05 0.00e+00 a 0 HB2.2 HB3.12 >> 333 1.907 2.989 1 T 2.626e+05 0.00e+00 a 0 HB3.2 HB3.12 >> 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD3.2 HE2.2 >> 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD3.2 HE3.2 >> 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD2.2 HE2.2 >> 334 1.638 2.908 1 T -6.638e+05 0.00e+00 a 0 HD2.2 HE3.2 >> 335 0.888 4.404 1 T 2.640e+05 0.00e+00 a 0 - - >> 336 0.865 4.404 1 T 5.376e+05 0.00e+00 a 0 - - >> 337 1.151 3.590 1 T 1.255e+05 0.00e+00 a 0 - - >> 338 2.992 1.909 1 T 2.164e+05 0.00e+00 a 0 HB3.12 HB2.2 >> 339 2.195 2.588 1 T 2.071e+05 0.00e+00 a 0 HG2.13 HB3.7 >> 340 2.420 2.185 1 T 7.281e+05 0.00e+00 a 0 HB2.3 HG2.13 >> 341 2.368 2.262 1 T 6.282e+05 0.00e+00 a 0 - - >> 342 2.272 2.379 1 T 1.726e+06 0.00e+00 a 0 - - >> 343 2.188 2.424 1 T 1.392e+06 0.00e+00 a 0 HG2.13 HB2.13 >> 344 2.101 2.388 1 T 9.908e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 345 1.982 2.429 1 T 3.149e+06 0.00e+00 a 0 HB3.13 HB2.13 >> 346 2.000 2.185 1 T 3.357e+06 0.00e+00 a 0 HB3.13 HG2.13 >> 347 1.837 2.411 1 T 9.196e+06 0.00e+00 a 0 HB3.3 HB2.3 >> 348 1.762 2.386 1 T 1.888e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 349 1.918 2.379 1 T 9.287e+05 0.00e+00 a 0 HG2.8 HB2.8 >> 350 2.072 1.773 1 T 4.443e+05 0.00e+00 a 0 HB3.8 HG3.8 >> 351 1.654 2.104 1 T 3.749e+06 0.00e+00 a 0 HB3.9 HG2.9 >> 351 1.654 2.104 1 T 3.749e+06 0.00e+00 a 0 HB3.9 HG3.9 >> 352 1.310 1.914 1 T 1.641e+06 0.00e+00 a 0 HG3.2 HB3.2 >> 353 1.399 1.895 1 T 1.539e+06 0.00e+00 a 0 HG2.2 - >> 354 1.425 1.640 1 T 7.159e+06 0.00e+00 a 0 HG2.2 HD3.2 >> 354 1.425 1.640 1 T 7.159e+06 0.00e+00 a 0 HG2.2 HD2.2 >> 355 1.336 1.626 1 T 1.119e+06 0.00e+00 a 0 HG3.2 HD3.2 >> 355 1.336 1.626 1 T 1.119e+06 0.00e+00 a 0 HG3.2 HD2.2 >> 356 1.123 1.244 1 T 3.116e+05 0.00e+00 a 0 - - >> 357 2.197 0.452 1 T 7.177e+05 0.00e+00 a 0 - - >> 358 2.037 0.935 1 T 1.535e+06 0.00e+00 a 0 - - >> 359 0.725 1.254 1 T 4.663e+06 0.00e+00 a 0 - - >> 360 0.660 1.260 1 T 1.500e+05 0.00e+00 a 0 - - >> 361 0.840 1.254 1 T 3.145e+06 0.00e+00 a 0 - - >> 362 0.902 1.481 1 T 1.426e+06 0.00e+00 a 0 - - >> 363 0.859 1.483 1 T 2.382e+06 0.00e+00 a 0 - - >> 364 0.829 1.403 1 T 1.428e+06 0.00e+00 a 0 - - >> 365 0.735 1.401 1 T 6.916e+05 0.00e+00 a 0 - - >> 366 0.386 0.595 1 T 2.962e+05 0.00e+00 a 0 - - >> 367 0.493 1.257 1 T 3.718e+05 0.00e+00 a 0 - - >> 368 0.521 1.406 1 T 6.563e+05 0.00e+00 a 0 - - >> 369 0.468 1.401 1 T 1.273e+05 0.00e+00 a 0 - - >> 370 0.715 0.963 1 T 3.226e+05 0.00e+00 a 0 - - >> 371 1.912 6.590 1 T 1.692e+05 0.00e+00 a 0 HB3.2 HD22.14 >> 372 2.882 6.587 1 T 1.336e+05 0.00e+00 a 0 - - >> 373 2.844 6.586 1 T 1.070e+05 0.00e+00 a 0 - - >> 374 3.199 6.587 1 T 1.179e+05 0.00e+00 a 0 - - >> 375 3.161 6.587 1 T 1.994e+05 0.00e+00 a 0 - - >> 376 2.910 6.658 1 T 1.368e+05 0.00e+00 a 0 - - >> 377 2.991 6.587 1 T 1.114e+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 12 . . 12 ppm . . . 4.76 . . 30670 1 >> 2 . . H 1 12 . . 12 ppm . . . 4.76 . . 30670 1 >> >> stop_ >> >>save_ >> ; save_