data_30668 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of SFTI-1 based plasmin inhibitor ; _BMRB_accession_number 30668 _BMRB_flat_file_name bmr30668.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 1 spectral_peak_list 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 89 "13C chemical shifts" 43 "15N chemical shifts" 12 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 'Trypsin inhibitor 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 1613.921 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRCYKSKPPICFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 CYS 4 TYR 5 LYS 6 SER 7 LYS 8 PRO 9 PRO 10 ILE 11 CYS 12 PHE 13 PRO 14 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 SFTI-YKK, 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 TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'chemical shift calculation' 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 4.78 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H E.COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLY H H 8.391 0.001 . 2 1 1 GLY HA2 H 3.745 0.016 . 3 1 1 GLY HA3 H 4.377 0.012 . 4 1 1 GLY CA C 42.339 0.005 . 5 1 1 GLY N N 108.352 0.000 . 6 2 2 ARG H H 7.847 0.002 . 7 2 2 ARG HA H 4.363 0.013 . 8 2 2 ARG HB2 H 2.029 0.006 . 9 2 2 ARG HB3 H 1.751 0.008 . 10 2 2 ARG HG2 H 1.592 0.003 . 11 2 2 ARG HG3 H 1.592 0.004 . 12 2 2 ARG HD2 H 3.207 0.017 . 13 2 2 ARG HD3 H 3.195 0.011 . 14 2 2 ARG HE H 7.729 0.012 . 15 2 2 ARG CA C 53.636 0.000 . 16 2 2 ARG CB C 28.329 0.020 . 17 2 2 ARG CG C 24.901 0.000 . 18 2 2 ARG CD C 40.572 0.000 . 19 2 2 ARG N N 121.201 0.000 . 20 2 2 ARG NE N 125.758 0.000 . 21 3 3 CYS H H 8.370 0.003 . 22 3 3 CYS HA H 5.619 0.006 . 23 3 3 CYS HB2 H 3.014 0.005 . 24 3 3 CYS HB3 H 2.862 0.005 . 25 3 3 CYS CA C 53.267 0.000 . 26 3 3 CYS CB C 45.735 0.019 . 27 3 3 CYS N N 118.983 0.000 . 28 4 4 TYR H H 9.213 0.003 . 29 4 4 TYR HA H 4.842 0.009 . 30 4 4 TYR HB2 H 3.185 0.004 . 31 4 4 TYR HB3 H 3.012 0.007 . 32 4 4 TYR HD1 H 7.181 0.008 . 33 4 4 TYR HD2 H 7.181 0.008 . 34 4 4 TYR HE1 H 6.808 0.006 . 35 4 4 TYR HE2 H 6.808 0.006 . 36 4 4 TYR CA C 53.629 0.000 . 37 4 4 TYR CB C 37.163 0.033 . 38 4 4 TYR N N 122.230 0.000 . 39 5 5 LYS H H 8.677 0.001 . 40 5 5 LYS HA H 4.388 0.003 . 41 5 5 LYS HB2 H 1.967 0.010 . 42 5 5 LYS HB3 H 1.765 0.006 . 43 5 5 LYS HG2 H 1.506 0.007 . 44 5 5 LYS HG3 H 1.401 0.006 . 45 5 5 LYS HD2 H 1.722 0.002 . 46 5 5 LYS HD3 H 1.735 0.016 . 47 5 5 LYS HE2 H 3.031 0.002 . 48 5 5 LYS HE3 H 3.031 0.002 . 49 5 5 LYS CA C 53.636 0.000 . 50 5 5 LYS CB C 28.188 0.014 . 51 5 5 LYS CG C 22.271 0.020 . 52 5 5 LYS CD C 26.361 0.000 . 53 5 5 LYS CE C 39.223 0.000 . 54 5 5 LYS N N 124.486 0.000 . 55 6 6 SER H H 7.623 0.002 . 56 6 6 SER HA H 4.423 0.003 . 57 6 6 SER HB2 H 3.989 0.004 . 58 6 6 SER HB3 H 3.795 0.002 . 59 6 6 SER CA C 54.610 0.000 . 60 6 6 SER CB C 62.007 0.003 . 61 6 6 SER N N 115.311 0.000 . 62 7 7 LYS H H 8.253 0.004 . 63 7 7 LYS HA H 4.644 0.007 . 64 7 7 LYS HB2 H 1.767 0.016 . 65 7 7 LYS HB3 H 1.716 0.013 . 66 7 7 LYS HG2 H 1.406 0.005 . 67 7 7 LYS HG3 H 1.284 0.007 . 68 7 7 LYS HD2 H 1.701 0.004 . 69 7 7 LYS HE2 H 3.008 0.009 . 70 7 7 LYS HE3 H 3.006 0.011 . 71 7 7 LYS CA C 50.466 0.000 . 72 7 7 LYS CB C 30.976 0.005 . 73 7 7 LYS CG C 22.006 0.017 . 74 7 7 LYS CD C 26.509 0.000 . 75 7 7 LYS CE C 39.228 0.004 . 76 7 7 LYS N N 119.865 0.000 . 77 8 8 PRO HA H 5.116 0.006 . 78 8 8 PRO HB2 H 2.430 0.006 . 79 8 8 PRO HB3 H 2.116 0.007 . 80 8 8 PRO HG2 H 1.971 0.011 . 81 8 8 PRO HG3 H 1.849 0.008 . 82 8 8 PRO HD2 H 3.637 0.003 . 83 8 8 PRO HD3 H 3.524 0.004 . 84 8 8 PRO CA C 59.776 0.000 . 85 8 8 PRO CB C 30.308 0.004 . 86 8 8 PRO CG C 21.913 0.004 . 87 8 8 PRO CD C 47.528 0.002 . 88 9 9 PRO HA H 4.452 0.005 . 89 9 9 PRO HB2 H 2.327 0.011 . 90 9 9 PRO HB3 H 1.942 0.012 . 91 9 9 PRO HG2 H 2.119 0.000 . 92 9 9 PRO HG3 H 2.114 0.008 . 93 9 9 PRO HD2 H 3.815 0.004 . 94 9 9 PRO HD3 H 3.685 0.003 . 95 9 9 PRO CA C 61.008 0.000 . 96 9 9 PRO CB C 29.648 0.004 . 97 9 9 PRO CG C 24.952 0.000 . 98 9 9 PRO CD C 47.903 0.004 . 99 10 10 ILE H H 7.604 0.003 . 100 10 10 ILE HA H 4.313 0.002 . 101 10 10 ILE HB H 1.689 0.010 . 102 10 10 ILE HG12 H 1.465 0.010 . 103 10 10 ILE HG13 H 1.000 0.007 . 104 10 10 ILE HG2 H 0.716 0.009 . 105 10 10 ILE HD1 H 0.837 0.003 . 106 10 10 ILE CA C 57.423 0.000 . 107 10 10 ILE CB C 37.816 0.000 . 108 10 10 ILE CG1 C 24.508 0.001 . 109 10 10 ILE CG2 C 14.503 0.000 . 110 10 10 ILE CD1 C 10.336 0.000 . 111 10 10 ILE N N 122.312 0.000 . 112 11 11 CYS H H 8.401 0.003 . 113 11 11 CYS HA H 5.466 0.005 . 114 11 11 CYS HB2 H 2.910 0.005 . 115 11 11 CYS HB3 H 2.910 0.005 . 116 11 11 CYS CA C 52.731 0.000 . 117 11 11 CYS N N 123.061 0.000 . 118 12 12 PHE H H 8.914 0.002 . 119 12 12 PHE HA H 4.898 0.004 . 120 12 12 PHE HB2 H 3.382 0.008 . 121 12 12 PHE HB3 H 3.129 0.007 . 122 12 12 PHE HD1 H 7.304 0.001 . 123 12 12 PHE HD2 H 7.304 0.001 . 124 12 12 PHE CA C 53.954 0.000 . 125 12 12 PHE CB C 36.803 0.010 . 126 12 12 PHE N N 121.823 0.000 . 127 13 13 PRO HA H 4.435 0.003 . 128 13 13 PRO HB2 H 2.487 0.005 . 129 13 13 PRO HB3 H 2.049 0.008 . 130 13 13 PRO HG2 H 2.215 0.006 . 131 13 13 PRO HG3 H 2.111 0.002 . 132 13 13 PRO HD2 H 4.052 0.003 . 133 13 13 PRO HD3 H 4.052 0.003 . 134 13 13 PRO CA C 62.544 0.000 . 135 13 13 PRO CB C 29.115 0.001 . 136 13 13 PRO CG C 24.993 0.011 . 137 13 13 PRO CD C 48.592 0.000 . 138 14 14 ASP H H 7.785 0.001 . 139 14 14 ASP HA H 4.539 0.006 . 140 14 14 ASP HB2 H 3.123 0.016 . 141 14 14 ASP HB3 H 2.739 0.016 . 142 14 14 ASP CA C 50.648 0.000 . 143 14 14 ASP CB C 35.993 0.009 . 144 14 14 ASP N N 114.022 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 30668 >> _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 8.391 3.740 1 T 8.297e+05 0.00e+00 a 0 H.1 HA3.1 >> 2 7.847 3.742 1 T 1.160e+05 0.00e+00 a 0 H.2 HA3.1 >> 3 7.852 4.368 1 T 3.861e+05 0.00e+00 a 0 H.2 HA.2 >> 3 7.852 4.368 1 T 3.861e+05 0.00e+00 a 0 H.2 HA2.1 >> 4 7.846 2.030 1 T 5.080e+05 0.00e+00 a 0 H.2 HB2.2 >> 5 7.848 1.749 1 T 1.877e+05 0.00e+00 a 0 H.2 HB3.2 >> 6 7.846 1.592 1 T 3.385e+05 0.00e+00 a 0 H.2 HG2.2 >> 7 7.729 1.590 1 T 1.781e+05 0.00e+00 a 0 HE.2 HG2.2 >> 8 7.727 2.031 1 T 1.324e+05 0.00e+00 a 0 HE.2 HB2.2 >> 9 8.363 5.617 1 T 5.926e+05 0.00e+00 a 0 H.3 HA.3 >> 10 8.372 4.365 1 T 1.834e+06 0.00e+00 a 0 H.3 HA.2 >> 11 8.369 3.015 1 T 4.738e+05 0.00e+00 a 0 H.3 HB2.3 >> 12 8.370 2.860 1 T 1.409e+05 0.00e+00 a 0 H.3 HB3.3 >> 13 9.213 5.618 1 T 1.361e+06 0.00e+00 a 0 H.4 HA.3 >> 14 9.222 4.859 1 T 8.577e+04 0.00e+00 a 0 H.4 HA.4 >> 15 9.211 4.834 1 T 3.023e+05 0.00e+00 a 0 H.4 HA.4 >> 16 9.214 3.183 1 T 1.763e+05 0.00e+00 a 0 H.4 HB2.4 >> 17 9.213 3.007 1 T 4.804e+05 0.00e+00 a 0 H.4 HB3.4 >> 18 8.678 4.388 1 T 4.147e+05 0.00e+00 a 0 H.5 HA.5 >> 19 8.677 4.831 1 T 1.373e+06 0.00e+00 a 0 H.5 HA.4 >> 20 8.677 1.963 1 T 1.608e+05 0.00e+00 a 0 H.5 HB2.5 >> 21 8.678 1.507 1 T 6.958e+04 0.00e+00 a 0 H.5 HG2.5 >> 22 8.676 1.759 1 T 4.588e+05 0.00e+00 a 0 H.5 HB3.5 >> 22 8.676 1.759 1 T 4.588e+05 0.00e+00 a 0 H.5 HD3.5 >> 23 7.626 4.387 1 T 5.596e+05 0.00e+00 a 0 H.6 HA.5 >> 24 7.622 3.994 1 T 8.240e+04 0.00e+00 a 0 H.6 HB2.6 >> 25 7.622 3.792 1 T 1.531e+05 0.00e+00 a 0 H.6 HB3.6 >> 26 8.252 4.422 1 T 6.657e+05 0.00e+00 a 0 H.7 HA.6 >> 27 8.262 4.656 1 T 1.531e+05 0.00e+00 a 0 H.7 HA.7 >> 28 8.246 4.633 1 T 1.628e+05 0.00e+00 a 0 H.7 HA.7 >> 29 8.255 1.410 1 T 5.832e+04 0.00e+00 a 0 H.7 HG2.7 >> 30 8.253 1.701 1 T 2.753e+05 0.00e+00 a 0 H.7 HD2.7 >> 30 8.253 1.701 1 T 2.753e+05 0.00e+00 a 0 H.7 HB3.7 >> 31 8.253 1.759 1 T 2.735e+05 0.00e+00 a 0 H.7 HB2.7 >> 32 5.117 4.648 1 T 2.152e+05 0.00e+00 a 0 HA.8 HA.7 >> 33 3.636 2.115 1 T 6.862e+04 0.00e+00 a 0 HD2.8 HB3.8 >> 34 3.640 1.985 1 T 3.866e+05 0.00e+00 a 0 HD2.8 HG2.8 >> 35 3.633 1.847 1 T 5.323e+05 0.00e+00 a 0 HD2.8 HG3.8 >> 36 3.524 1.852 1 T 5.589e+05 0.00e+00 a 0 HD3.8 HG3.8 >> 37 3.523 1.976 1 T 6.630e+05 0.00e+00 a 0 HD3.8 HG2.8 >> 38 3.530 2.117 1 T 5.274e+04 0.00e+00 a 0 HD3.8 HB3.8 >> 39 3.531 2.430 1 T 7.437e+04 0.00e+00 a 0 HD3.8 HB2.8 >> 40 3.631 3.523 1 T 7.901e+06 0.00e+00 a 0 HD2.8 HD3.8 >> 41 3.527 3.637 1 T 7.731e+06 0.00e+00 a 0 HD3.8 HD2.8 >> 42 3.815 5.115 1 T 8.724e+05 0.00e+00 a 0 HD2.9 HA.8 >> 43 3.685 5.114 1 T 5.341e+05 0.00e+00 a 0 HD3.9 HA.8 >> 44 3.815 4.449 1 T 1.942e+05 0.00e+00 a 0 HD2.9 HA.9 >> 45 3.816 2.324 1 T 1.001e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 46 3.816 2.114 1 T 8.636e+05 0.00e+00 a 0 HD2.9 HG3.9 >> 47 3.807 1.953 1 T 1.031e+05 0.00e+00 a 0 HD2.9 HB3.9 >> 48 3.685 1.941 1 T 1.333e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 49 3.683 2.112 1 T 8.852e+05 0.00e+00 a 0 HD3.9 HG3.9 >> 50 3.687 2.332 1 T 5.458e+04 0.00e+00 a 0 HD3.9 HB2.9 >> 51 3.810 3.680 1 T 5.626e+06 0.00e+00 a 0 HD2.9 HD3.9 >> 52 3.686 3.816 1 T 6.090e+06 0.00e+00 a 0 HD3.9 HD2.9 >> 53 7.604 4.452 1 T 1.520e+06 0.00e+00 a 0 H.10 HA.9 >> 54 7.611 4.316 1 T 2.418e+05 0.00e+00 a 0 H.10 HA.10 >> 55 7.602 1.687 1 T 2.719e+05 0.00e+00 a 0 H.10 HB.10 >> 56 7.601 1.004 1 T 6.912e+04 0.00e+00 a 0 H.10 HG13.10 >> 57 7.603 0.715 1 T 1.060e+05 0.00e+00 a 0 H.10 QG2.10 >> 58 8.401 4.310 1 T 1.646e+06 0.00e+00 a 0 H.11 HA.10 >> 59 8.396 5.464 1 T 4.661e+05 0.00e+00 a 0 H.11 HA.11 >> 60 8.401 2.900 1 T 4.614e+05 0.00e+00 a 0 H.11 HB3.11 >> 60 8.401 2.900 1 T 4.614e+05 0.00e+00 a 0 H.11 HB2.11 >> 61 8.913 5.465 1 T 1.607e+06 0.00e+00 a 0 H.12 HA.11 >> 62 8.920 4.898 1 T 1.722e+05 0.00e+00 a 0 H.12 HA.12 >> 63 8.914 3.380 1 T 1.454e+05 0.00e+00 a 0 H.12 HB2.12 >> 64 8.913 3.127 1 T 7.623e+05 0.00e+00 a 0 H.12 HB3.12 >> 65 4.052 4.891 1 T 1.429e+06 0.00e+00 a 0 HD2.13 HA.12 >> 65 4.052 4.891 1 T 1.429e+06 0.00e+00 a 0 HD3.13 HA.12 >> 66 4.057 2.485 1 T 7.556e+04 0.00e+00 a 0 HD2.13 HB2.13 >> 66 4.057 2.485 1 T 7.556e+04 0.00e+00 a 0 HD3.13 HB2.13 >> 67 4.050 2.218 1 T 7.560e+05 0.00e+00 a 0 HD2.13 HG2.13 >> 67 4.050 2.218 1 T 7.560e+05 0.00e+00 a 0 HD3.13 HG2.13 >> 68 4.054 2.114 1 T 2.147e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 68 4.054 2.114 1 T 2.147e+05 0.00e+00 a 0 HD3.13 HG3.13 >> 69 4.051 2.057 1 T 2.691e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 69 4.051 2.057 1 T 2.691e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 70 7.786 4.433 1 T 1.365e+05 0.00e+00 a 0 H.14 HA.13 >> 71 7.784 4.540 1 T 4.038e+05 0.00e+00 a 0 H.14 HA.14 >> 72 7.784 3.124 1 T 3.298e+05 0.00e+00 a 0 H.14 HB2.14 >> 73 7.784 2.740 1 T 4.511e+05 0.00e+00 a 0 H.14 HB3.14 >> 74 8.392 4.538 1 T 1.830e+05 0.00e+00 a 0 H.1 HA.14 >> 75 9.213 5.463 1 T 1.594e+05 0.00e+00 a 0 H.4 HA.11 >> 76 8.914 5.618 1 T 1.807e+05 0.00e+00 a 0 H.12 HA.3 >> 78 8.252 3.992 1 T 6.613e+05 0.00e+00 a 0 H.7 HB2.6 >> 79 8.253 3.797 1 T 1.676e+05 0.00e+00 a 0 H.7 HB3.6 >> 80 7.785 4.052 1 T 1.726e+05 0.00e+00 a 0 H.14 HD2.13 >> 80 7.785 4.052 1 T 1.726e+05 0.00e+00 a 0 H.14 HD3.13 >> 81 7.785 3.383 1 T 3.079e+05 0.00e+00 a 0 H.14 HB2.12 >> 82 9.214 2.857 1 T 2.743e+05 0.00e+00 a 0 H.4 HB3.3 >> 83 8.914 2.914 1 T 4.194e+05 0.00e+00 a 0 H.12 HB3.11 >> 83 8.914 2.914 1 T 4.194e+05 0.00e+00 a 0 H.12 HB2.11 >> 84 8.678 3.187 1 T 2.206e+05 0.00e+00 a 0 H.5 HB2.4 >> 85 8.677 3.003 1 T 1.116e+05 0.00e+00 a 0 H.5 HB3.4 >> 86 8.392 3.127 1 T 9.549e+04 0.00e+00 a 0 H.1 HB3.12 >> 87 7.847 3.128 1 T 1.612e+05 0.00e+00 a 0 H.2 HB3.12 >> 88 9.214 7.185 1 T 6.109e+04 0.00e+00 a 0 H.4 QD.4 >> 89 9.213 7.602 1 T 2.004e+05 0.00e+00 a 0 H.4 H.10 >> 90 8.916 7.305 1 T 7.722e+04 0.00e+00 a 0 H.12 QD.12 >> 91 8.913 7.851 1 T 7.238e+04 0.00e+00 a 0 H.12 H.2 >> 92 8.678 7.623 1 T 7.968e+04 0.00e+00 a 0 H.5 H.6 >> 93 9.212 8.678 1 T 6.641e+04 0.00e+00 a 0 H.4 H.5 >> 94 8.392 7.787 1 T 4.558e+05 0.00e+00 a 0 H.1 H.14 >> 95 8.390 7.844 1 T 4.767e+05 0.00e+00 a 0 H.1 H.2 >> 96 7.846 8.389 1 T 5.437e+05 0.00e+00 a 0 H.2 H.1 >> 97 7.785 8.392 1 T 5.403e+05 0.00e+00 a 0 H.14 H.1 >> 98 7.625 8.250 1 T 9.820e+04 0.00e+00 a 0 H.6 H.7 >> 99 7.622 8.676 1 T 9.315e+04 0.00e+00 a 0 H.6 H.5 >> 100 7.467 6.822 1 T 1.457e+05 0.00e+00 a 0 - - >> 101 7.185 6.814 1 T 1.334e+06 0.00e+00 a 0 QD.4 QE.4 >> 102 8.393 8.916 1 T 7.888e+04 0.00e+00 a 0 H.1 H.12 >> 103 8.676 9.207 1 T 9.967e+04 0.00e+00 a 0 H.5 H.4 >> 104 7.601 9.214 1 T 1.936e+05 0.00e+00 a 0 H.10 H.4 >> 105 7.846 8.912 1 T 8.656e+04 0.00e+00 a 0 H.2 H.12 >> 106 7.306 8.915 1 T 1.202e+05 0.00e+00 a 0 QD.12 H.12 >> 107 7.188 9.215 1 T 8.042e+04 0.00e+00 a 0 QD.4 H.4 >> 108 9.213 1.688 1 T 6.365e+04 0.00e+00 a 0 H.4 HB.10 >> 109 9.213 0.715 1 T 5.934e+04 0.00e+00 a 0 H.4 - >> 110 8.399 0.716 1 T 1.016e+05 0.00e+00 a 0 H.11 - >> 111 8.380 2.031 1 T 8.195e+04 0.00e+00 a 0 - HB2.2 >> 112 7.784 2.046 1 T 1.547e+05 0.00e+00 a 0 - - >> 113 7.305 3.125 1 T 2.516e+05 0.00e+00 a 0 QD.12 HB3.12 >> 114 7.305 3.383 1 T 1.141e+05 0.00e+00 a 0 QD.12 HB2.12 >> 115 7.304 4.052 1 T 1.860e+05 0.00e+00 a 0 QD.12 HD2.13 >> 115 7.304 4.052 1 T 1.860e+05 0.00e+00 a 0 QD.12 HD3.13 >> 116 7.306 4.894 1 T 1.043e+05 0.00e+00 a 0 QD.12 HA.12 >> 117 7.301 5.464 1 T 6.763e+04 0.00e+00 a 0 QD.12 HA.11 >> 118 7.302 5.606 1 T 5.099e+04 0.00e+00 a 0 QD.12 HA.3 >> 119 7.304 2.032 1 T 9.287e+04 0.00e+00 a 0 QD.12 HB2.2 >> 120 7.304 1.747 1 T 5.408e+04 0.00e+00 a 0 QD.12 HB3.2 >> 121 7.304 0.713 1 T 7.147e+04 0.00e+00 a 0 - - >> 122 7.185 4.828 1 T 1.339e+05 0.00e+00 a 0 QD.4 HA.4 >> 123 7.188 3.189 1 T 2.063e+05 0.00e+00 a 0 QD.4 HB2.4 >> 124 7.186 3.006 1 T 1.589e+05 0.00e+00 a 0 QD.4 HB3.4 >> 125 7.182 3.796 1 T 5.503e+04 0.00e+00 a 0 QD.4 HB3.6 >> 126 6.811 7.181 1 T 1.621e+06 0.00e+00 a 0 - - >> 127 5.620 5.463 1 T 8.878e+05 0.00e+00 a 0 HA.3 HA.11 >> 128 5.463 5.620 1 T 7.528e+05 0.00e+00 a 0 HA.11 HA.3 >> 129 5.615 2.855 1 T 5.194e+05 0.00e+00 a 0 - - >> 130 5.597 3.014 1 T 3.176e+05 0.00e+00 a 0 - - >> 131 5.436 2.922 1 T 2.737e+05 0.00e+00 a 0 - - >> 132 5.458 2.887 1 T 6.542e+05 0.00e+00 a 0 - - >> 133 2.908 5.477 1 T 6.809e+05 0.00e+00 a 0 HB3.11 HA.11 >> 133 2.908 5.477 1 T 6.809e+05 0.00e+00 a 0 HB2.11 HA.11 >> 134 3.012 5.610 1 T 1.227e+05 0.00e+00 a 0 HB2.3 HA.3 >> 135 2.868 5.616 1 T 4.418e+05 0.00e+00 a 0 HB3.3 HA.3 >> 136 2.431 5.116 1 T 3.488e+05 0.00e+00 a 0 HB2.8 HA.8 >> 137 3.383 4.900 1 T 3.719e+05 0.00e+00 a 0 HB2.12 HA.12 >> 138 3.130 4.900 1 T 1.961e+05 0.00e+00 a 0 HB3.12 HA.12 >> 139 3.184 4.841 1 T 4.958e+05 0.00e+00 a 0 HB2.4 HA.4 >> 140 3.016 4.846 1 T 1.929e+05 0.00e+00 a 0 HB3.4 HA.4 >> 141 3.144 4.538 1 T 2.547e+05 0.00e+00 a 0 HB2.14 HA.14 >> 142 3.101 4.538 1 T 2.952e+05 0.00e+00 a 0 HB2.14 HA.14 >> 143 2.760 4.537 1 T 2.727e+05 0.00e+00 a 0 HB3.14 HA.14 >> 144 2.717 4.538 1 T 2.491e+05 0.00e+00 a 0 HB3.14 HA.14 >> 145 2.738 3.124 1 T 6.236e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 146 3.121 2.738 1 T 6.138e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 147 2.864 3.014 1 T 1.175e+07 0.00e+00 a 0 HB3.3 HB2.3 >> 148 3.007 2.856 1 T 8.347e+06 0.00e+00 a 0 HB2.3 HB3.3 >> 149 3.747 4.384 1 T 3.301e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 150 3.726 4.383 1 T 3.117e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 151 4.400 3.742 1 T 2.185e+06 0.00e+00 a 0 - - >> 152 3.797 3.992 1 T 8.290e+06 0.00e+00 a 0 HB3.6 HB2.6 >> 153 3.986 3.793 1 T 8.439e+06 0.00e+00 a 0 HB2.6 HB3.6 >> 154 3.981 4.423 1 T 2.539e+05 0.00e+00 a 0 HB2.6 HA.6 >> 155 3.795 4.427 1 T 4.956e+05 0.00e+00 a 0 HB3.6 HA.6 >> 156 7.603 1.461 1 T 8.730e+04 0.00e+00 a 0 H.10 HG12.10 >> 157 8.678 1.724 1 T 2.640e+05 0.00e+00 a 0 H.5 HD2.5 >> 157 8.678 1.724 1 T 2.640e+05 0.00e+00 a 0 H.5 HD3.5 >> 158 8.252 7.627 1 T 5.720e+04 0.00e+00 a 0 H.7 H.6 >> 160 7.729 3.233 1 T 6.283e+05 0.00e+00 a 0 HE.2 HD2.2 >> 161 7.752 3.179 1 T 1.659e+05 0.00e+00 a 0 HE.2 HD2.2 >> 162 7.702 3.176 1 T 1.166e+05 0.00e+00 a 0 HE.2 HD2.2 >> 163 7.727 3.115 1 T 5.538e+04 0.00e+00 a 0 HE.2 - >> 164 7.619 3.186 1 T 9.478e+04 0.00e+00 a 0 H.6 HB2.4 >> 165 7.608 3.007 1 T 1.585e+05 0.00e+00 a 0 H.10 HE3.7 >> 165 7.608 3.007 1 T 1.585e+05 0.00e+00 a 0 H.10 HE2.7 >> 166 7.606 2.326 1 T 8.611e+04 0.00e+00 a 0 H.10 HB2.9 >> 167 7.620 1.959 1 T 1.632e+05 0.00e+00 a 0 H.6 - >> 168 8.369 1.747 1 T 1.631e+05 0.00e+00 a 0 H.3 - >> 169 8.374 1.591 1 T 9.162e+04 0.00e+00 a 0 H.3 HG2.2 >> 170 7.167 0.717 1 T 1.149e+05 0.00e+00 a 0 QD.4 QG2.10 >> 171 7.128 0.717 1 T 1.096e+05 0.00e+00 a 0 - QG2.10 >> 172 5.629 8.371 1 T 5.057e+05 0.00e+00 a 0 HA.3 H.3 >> 173 5.472 8.402 1 T 4.178e+05 0.00e+00 a 0 HA.11 H.11 >> 174 5.621 8.913 1 T 1.130e+05 0.00e+00 a 0 HA.3 H.12 >> 175 5.465 8.913 1 T 8.684e+05 0.00e+00 a 0 HA.11 H.12 >> 176 5.619 9.213 1 T 8.460e+05 0.00e+00 a 0 HA.3 H.4 >> 177 5.462 9.214 1 T 8.455e+04 0.00e+00 a 0 HA.11 H.4 >> 178 5.116 3.819 1 T 1.401e+05 0.00e+00 a 0 HA.8 HD2.9 >> 179 5.104 2.425 1 T 1.054e+05 0.00e+00 a 0 HA.8 HB2.8 >> 180 5.108 2.119 1 T 5.401e+04 0.00e+00 a 0 HA.8 HB3.8 >> 181 4.904 3.130 1 T 1.249e+05 0.00e+00 a 0 - - >> 182 3.139 4.051 1 T 2.612e+05 0.00e+00 a 0 HB3.12 HD2.13 >> 182 3.139 4.051 1 T 2.612e+05 0.00e+00 a 0 HB3.12 HD3.13 >> 183 3.395 4.050 1 T 6.220e+05 0.00e+00 a 0 HB2.12 HD2.13 >> 183 3.395 4.050 1 T 6.220e+05 0.00e+00 a 0 HB2.12 HD3.13 >> 184 3.368 4.050 1 T 7.365e+05 0.00e+00 a 0 HB2.12 HD3.13 >> 184 3.368 4.050 1 T 7.365e+05 0.00e+00 a 0 HB2.12 HD2.13 >> 185 4.052 3.382 1 T 8.144e+05 0.00e+00 a 0 HD3.13 HB2.12 >> 185 4.052 3.382 1 T 8.144e+05 0.00e+00 a 0 HD2.13 HB2.12 >> 186 4.051 3.135 1 T 8.026e+04 0.00e+00 a 0 HD3.13 HB3.12 >> 186 4.051 3.135 1 T 8.026e+04 0.00e+00 a 0 HD2.13 HB3.12 >> 187 3.141 3.380 1 T 5.206e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 188 3.369 3.128 1 T 5.907e+06 0.00e+00 a 0 HB2.12 HB3.12 >> 189 3.683 2.427 1 T 9.816e+04 0.00e+00 a 0 HD3.9 HB2.8 >> 190 3.187 4.357 1 T 3.896e+04 0.00e+00 a 0 HD3.2 HA.2 >> 191 3.189 2.032 1 T 4.494e+04 0.00e+00 a 0 HD3.2 HB2.2 >> 192 3.194 1.755 1 T 9.989e+04 0.00e+00 a 0 HD3.2 HB3.2 >> 193 3.220 1.754 1 T 9.993e+04 0.00e+00 a 0 HD2.2 HB3.2 >> 194 3.222 1.594 1 T 5.607e+05 0.00e+00 a 0 HD2.2 HG3.2 >> 194 3.222 1.594 1 T 5.607e+05 0.00e+00 a 0 HD2.2 HG2.2 >> 195 3.183 1.593 1 T 6.158e+05 0.00e+00 a 0 HD3.2 HG3.2 >> 195 3.183 1.593 1 T 6.158e+05 0.00e+00 a 0 HD3.2 HG2.2 >> 196 1.748 3.188 1 T 1.244e+05 0.00e+00 a 0 HB3.2 HD2.2 >> 196 1.748 3.188 1 T 1.244e+05 0.00e+00 a 0 HB3.2 HD3.2 >> 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG3.2 HD2.2 >> 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG3.2 HD3.2 >> 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG2.2 HD2.2 >> 197 1.591 3.199 1 T 8.100e+05 0.00e+00 a 0 HG2.2 HD3.2 >> 198 1.593 4.361 1 T 3.287e+05 0.00e+00 a 0 HG2.2 HA.2 >> 198 1.593 4.361 1 T 3.287e+05 0.00e+00 a 0 HG3.2 HA.2 >> 199 1.751 4.361 1 T 3.126e+05 0.00e+00 a 0 HB3.2 HA.2 >> 200 2.022 4.341 1 T 1.138e+05 0.00e+00 a 0 HB2.2 HA.2 >> 201 1.586 2.028 1 T 1.168e+06 0.00e+00 a 0 HG3.2 HB2.2 >> 201 1.586 2.028 1 T 1.168e+06 0.00e+00 a 0 HG2.2 HB2.2 >> 202 2.042 1.597 1 T 6.071e+05 0.00e+00 a 0 HB2.2 HG3.2 >> 202 2.042 1.597 1 T 6.071e+05 0.00e+00 a 0 HB2.2 HG2.2 >> 203 1.741 1.592 1 T 5.036e+06 0.00e+00 a 0 HB3.2 HG2.2 >> 203 1.741 1.592 1 T 5.036e+06 0.00e+00 a 0 HB3.2 HG3.2 >> 204 1.599 1.746 1 T 6.333e+06 0.00e+00 a 0 HG3.2 HB3.2 >> 204 1.599 1.746 1 T 6.333e+06 0.00e+00 a 0 HG2.2 HB3.2 >> 205 2.021 1.746 1 T 1.131e+06 0.00e+00 a 0 HB2.2 HB3.2 >> 206 3.814 4.646 1 T 1.583e+05 0.00e+00 a 0 HD2.9 HA.7 >> 207 3.852 4.201 1 T 1.230e+05 0.00e+00 a 0 - - >> 208 3.934 4.174 1 T 7.203e+04 0.00e+00 a 0 - - >> 209 3.679 4.650 1 T 7.986e+04 0.00e+00 a 0 - - >> 210 2.487 4.434 1 T 4.939e+05 0.00e+00 a 0 HB2.13 HA.13 >> 211 2.492 4.056 1 T 9.377e+04 0.00e+00 a 0 HB2.13 HD2.13 >> 211 2.492 4.056 1 T 9.377e+04 0.00e+00 a 0 HB2.13 HD3.13 >> 212 2.055 4.053 1 T 3.474e+05 0.00e+00 a 0 HB3.13 HD2.13 >> 212 2.055 4.053 1 T 3.474e+05 0.00e+00 a 0 HB3.13 HD3.13 >> 213 2.111 4.045 1 T 4.207e+05 0.00e+00 a 0 HG3.13 HD3.13 >> 213 2.111 4.045 1 T 4.207e+05 0.00e+00 a 0 HG3.13 HD2.13 >> 214 2.217 4.051 1 T 9.033e+05 0.00e+00 a 0 HG2.13 HD2.13 >> 214 2.217 4.051 1 T 9.033e+05 0.00e+00 a 0 HG2.13 HD3.13 >> 215 2.036 4.434 1 T 1.863e+05 0.00e+00 a 0 HB3.13 HA.13 >> 216 2.111 4.439 1 T 2.149e+05 0.00e+00 a 0 HG3.13 HA.13 >> 217 2.230 4.440 1 T 6.704e+05 0.00e+00 a 0 - - >> 218 2.493 2.051 1 T 1.702e+06 0.00e+00 a 0 HB2.13 HB3.13 >> 219 2.477 2.207 1 T 3.818e+05 0.00e+00 a 0 HB2.13 HG2.13 >> 220 2.034 2.482 1 T 1.329e+06 0.00e+00 a 0 - - >> 221 2.123 5.109 1 T 2.822e+05 0.00e+00 a 0 HB3.8 HA.8 >> 222 2.435 3.516 1 T 7.083e+04 0.00e+00 a 0 HB2.8 HD3.8 >> 223 1.852 3.520 1 T 5.151e+05 0.00e+00 a 0 HG3.8 HD3.8 >> 224 1.831 3.638 1 T 3.305e+05 0.00e+00 a 0 HG3.8 HD2.8 >> 225 1.970 3.522 1 T 6.738e+05 0.00e+00 a 0 HG2.8 HD3.8 >> 226 1.976 3.639 1 T 4.523e+05 0.00e+00 a 0 HG2.8 HD2.8 >> 227 2.125 3.523 1 T 8.372e+04 0.00e+00 a 0 HB3.8 HD3.8 >> 228 2.117 3.634 1 T 2.389e+05 0.00e+00 a 0 HB3.8 HD2.8 >> 229 1.834 2.424 1 T 7.367e+05 0.00e+00 a 0 HG3.8 HB2.8 >> 230 1.965 2.426 1 T 4.810e+05 0.00e+00 a 0 HG2.8 HB2.8 >> 231 2.125 2.427 1 T 3.785e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 232 1.857 2.113 1 T 4.671e+05 0.00e+00 a 0 HG3.8 HB3.8 >> 233 1.950 2.110 1 T 2.715e+06 0.00e+00 a 0 HG2.8 HB3.8 >> 234 1.969 1.849 1 T 6.377e+06 0.00e+00 a 0 HG2.8 HG3.8 >> 235 2.109 1.850 1 T 3.056e+05 0.00e+00 a 0 HB3.8 HG3.8 >> 236 2.100 1.946 1 T 2.280e+06 0.00e+00 a 0 HB3.8 HG2.8 >> 237 2.441 1.854 1 T 7.101e+05 0.00e+00 a 0 HB2.8 HG3.8 >> 238 2.442 1.976 1 T 3.449e+05 0.00e+00 a 0 HB2.8 HG2.8 >> 239 2.418 2.118 1 T 2.691e+06 0.00e+00 a 0 HB2.8 HB3.8 >> 240 2.328 4.452 1 T 5.232e+05 0.00e+00 a 0 HB2.9 HA.9 >> 241 1.939 4.449 1 T -1.228e+05 0.00e+00 a 0 HB3.9 HA.9 >> 242 2.114 4.449 1 T 1.981e+05 0.00e+00 a 0 HG3.9 HA.9 >> 243 2.103 3.815 1 T 9.145e+05 0.00e+00 a 0 HG3.9 HD2.9 >> 244 1.949 3.815 1 T 1.882e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 245 2.112 3.690 1 T 7.918e+05 0.00e+00 a 0 HG3.9 HD3.9 >> 246 1.954 3.676 1 T 2.281e+05 0.00e+00 a 0 - - >> 247 1.942 3.686 1 T 1.894e+05 0.00e+00 a 0 HB3.9 HD3.9 >> 248 2.134 2.325 1 T 1.983e+06 0.00e+00 a 0 HG3.9 HB2.9 >> 249 1.928 2.308 1 T 8.046e+05 0.00e+00 a 0 HB3.9 HB2.9 >> 250 2.314 2.120 1 T 2.309e+06 0.00e+00 a 0 - - >> 251 2.336 1.952 1 T 5.858e+05 0.00e+00 a 0 HB2.9 HB3.9 >> 252 0.714 4.309 1 T 2.324e+05 0.00e+00 a 0 QG2.10 HA.10 >> 253 0.838 4.315 1 T 1.216e+05 0.00e+00 a 0 QD1.10 HA.10 >> 254 0.998 4.310 1 T 7.966e+04 0.00e+00 a 0 HG13.10 HA.10 >> 255 1.470 4.316 1 T 7.702e+04 0.00e+00 a 0 HG12.10 HA.10 >> 256 1.682 4.313 1 T 1.806e+05 0.00e+00 a 0 HB.10 HA.10 >> 257 0.743 1.685 1 T 1.652e+05 0.00e+00 a 0 QG2.10 HB.10 >> 258 0.691 1.681 1 T 1.429e+05 0.00e+00 a 0 QG2.10 HB.10 >> 259 0.837 1.688 1 T 2.118e+05 0.00e+00 a 0 QD1.10 HB.10 >> 260 0.987 1.683 1 T 2.511e+05 0.00e+00 a 0 HG13.10 HB.10 >> 261 0.713 1.471 1 T 1.940e+05 0.00e+00 a 0 QG2.10 HG12.10 >> 262 0.830 1.461 1 T 2.156e+06 0.00e+00 a 0 QD1.10 HG12.10 >> 263 0.991 1.463 1 T 2.330e+06 0.00e+00 a 0 HG13.10 HG12.10 >> 264 0.841 0.998 1 T 7.255e+06 0.00e+00 a 0 QD1.10 HG13.10 >> 265 0.989 0.836 1 T 5.319e+06 0.00e+00 a 0 HG13.10 QD1.10 >> 266 1.720 0.718 1 T 1.784e+05 0.00e+00 a 0 HB.10 QG2.10 >> 267 1.475 0.836 1 T 1.283e+06 0.00e+00 a 0 HG12.10 QD1.10 >> 268 1.468 1.001 1 T 2.621e+06 0.00e+00 a 0 HG12.10 HG13.10 >> 269 1.689 1.004 1 T 3.379e+05 0.00e+00 a 0 HB.10 HG13.10 >> 270 1.690 0.834 1 T 8.515e+04 0.00e+00 a 0 HB.10 QD1.10 >> 271 1.459 2.243 1 T 3.089e+05 0.00e+00 a 0 - - >> 272 0.716 7.162 1 T 1.145e+05 0.00e+00 a 0 QG2.10 QD.4 >> 273 0.712 8.406 1 T 1.166e+05 0.00e+00 a 0 QG2.10 H.11 >> 274 0.715 9.836 1 T 4.296e+04 0.00e+00 a 0 - - >> 275 0.707 3.017 1 T 8.825e+04 0.00e+00 a 0 - - >> 276 0.714 2.987 1 T 7.411e+04 0.00e+00 a 0 QG2.10 - >> 277 2.011 1.005 1 T 1.256e+05 0.00e+00 a 0 - HG13.10 >> 278 2.081 0.801 1 T 1.086e+06 0.00e+00 a 0 - - >> 279 1.282 4.648 1 T 6.011e+04 0.00e+00 a 0 HG3.7 HA.7 >> 280 1.706 2.988 1 T 8.371e+05 0.00e+00 a 0 HD2.7 HE3.7 >> 280 1.706 2.988 1 T 8.371e+05 0.00e+00 a 0 HB3.7 HE3.7 >> 281 1.737 3.031 1 T 9.754e+05 0.00e+00 a 0 HD3.5 HE2.5 >> 281 1.737 3.031 1 T 9.754e+05 0.00e+00 a 0 HD3.5 HE3.5 >> 282 1.760 3.015 1 T 4.605e+05 0.00e+00 a 0 HB2.7 HE2.7 >> 282 1.760 3.015 1 T 4.605e+05 0.00e+00 a 0 HB2.7 HE3.7 >> 283 3.006 1.729 1 T 5.054e+05 0.00e+00 a 0 HE2.7 HB3.7 >> 283 3.006 1.729 1 T 5.054e+05 0.00e+00 a 0 HE3.7 HB3.7 >> 284 1.267 1.768 1 T 1.820e+05 0.00e+00 a 0 HG3.7 HB2.7 >> 285 1.275 1.669 1 T 9.361e+04 0.00e+00 a 0 HG3.7 - >> 286 1.417 1.690 1 T 2.221e+06 0.00e+00 a 0 - - >> 287 1.516 1.713 1 T 3.758e+06 0.00e+00 a 0 - - >> 288 1.706 1.506 1 T 3.224e+06 0.00e+00 a 0 - - >> 289 1.674 1.410 1 T 2.539e+06 0.00e+00 a 0 - - >> 290 1.833 1.299 1 T 5.468e+04 0.00e+00 a 0 - - >> 291 1.790 1.289 1 T 2.361e+05 0.00e+00 a 0 HB2.7 HG3.7 >> 292 1.734 1.290 1 T 2.787e+05 0.00e+00 a 0 HB2.7 HG3.7 >> 293 1.940 4.408 1 T 3.423e+05 0.00e+00 a 0 - - >> 294 1.760 4.388 1 T 1.522e+05 0.00e+00 a 0 HB3.5 HA.5 >> 295 1.402 3.030 1 T -1.339e+05 0.00e+00 a 0 HG3.5 HE2.5 >> 295 1.402 3.030 1 T -1.339e+05 0.00e+00 a 0 HG3.5 HE3.5 >> 296 1.391 1.961 1 T 4.357e+05 0.00e+00 a 0 HG3.5 HB2.5 >> 297 1.492 1.960 1 T 5.979e+05 0.00e+00 a 0 HG2.5 HB2.5 >> 298 1.983 1.510 1 T 4.297e+05 0.00e+00 a 0 HB2.5 HG2.5 >> 299 1.978 1.399 1 T 2.004e+05 0.00e+00 a 0 HB2.5 HG3.5 >> 300 1.768 1.965 1 T 5.088e+06 0.00e+00 a 0 HB3.5 HB2.5 >> 301 1.954 1.762 1 T 5.458e+06 0.00e+00 a 0 HB2.5 HB3.5 >> 302 1.290 1.404 1 T 5.227e+06 0.00e+00 a 0 HG3.7 HG2.7 >> 303 1.397 1.282 1 T 4.905e+06 0.00e+00 a 0 HG2.7 HG3.7 >> 304 3.017 3.188 1 T 6.587e+06 0.00e+00 a 0 HB3.4 HB2.4 >> 305 3.176 3.008 1 T 6.388e+06 0.00e+00 a 0 HB2.4 HB3.4 >>; >> >> 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 . . 30668 1 >> 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30668 1 >> >> stop_ >> >>save_ >> ; save_