data_30666 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of SFTI-R10 ; _BMRB_accession_number 30666 _BMRB_flat_file_name bmr30666.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" 44 "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 '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 1579.865 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; GRCTKSIPPRCFPD ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ARG 3 CYS 4 THR 5 LYS 6 SER 7 ILE 8 PRO 9 PRO 10 ARG 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-R10, 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 _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 8.506 0.001 . 2 1 1 GLY HA2 H 3.793 0.002 . 3 1 1 GLY HA3 H 4.359 0.005 . 4 1 1 GLY CA C 42.527 0.008 . 5 1 1 GLY N N 108.490 0.000 . 6 2 2 ARG H H 7.686 0.002 . 7 2 2 ARG HA H 4.487 0.004 . 8 2 2 ARG HB2 H 1.970 0.012 . 9 2 2 ARG HB3 H 1.919 0.008 . 10 2 2 ARG HG2 H 1.612 0.005 . 11 2 2 ARG HG3 H 1.611 0.006 . 12 2 2 ARG HD2 H 3.199 0.001 . 13 2 2 ARG HD3 H 3.199 0.001 . 14 2 2 ARG HE H 7.359 0.002 . 15 2 2 ARG CA C 53.243 0.000 . 16 2 2 ARG CB C 28.348 0.000 . 17 2 2 ARG CG C 24.983 0.000 . 18 2 2 ARG CD C 40.490 0.000 . 19 2 2 ARG N N 120.588 0.000 . 20 2 2 ARG NE N 125.047 0.000 . 21 3 3 CYS H H 8.558 0.002 . 22 3 3 CYS HA H 5.827 0.005 . 23 3 3 CYS HB2 H 3.136 0.007 . 24 3 3 CYS HB3 H 2.907 0.004 . 25 3 3 CYS CA C 52.966 0.000 . 26 3 3 CYS CB C 46.611 0.001 . 27 3 3 CYS N N 119.134 0.000 . 28 4 4 THR H H 9.193 0.002 . 29 4 4 THR HA H 4.527 0.003 . 30 4 4 THR HB H 4.604 0.004 . 31 4 4 THR HG2 H 1.507 0.003 . 32 4 4 THR CA C 58.455 0.000 . 33 4 4 THR CB C 67.898 0.000 . 34 4 4 THR CG2 C 19.539 0.000 . 35 4 4 THR N N 114.345 0.000 . 36 5 5 LYS H H 8.584 0.003 . 37 5 5 LYS HA H 4.539 0.005 . 38 5 5 LYS HB2 H 2.069 0.001 . 39 5 5 LYS HB3 H 1.716 0.002 . 40 5 5 LYS HG2 H 1.539 0.001 . 41 5 5 LYS HG3 H 1.448 0.002 . 42 5 5 LYS HD2 H 1.715 0.003 . 43 5 5 LYS HD3 H 1.716 0.003 . 44 5 5 LYS HE2 H 3.044 0.003 . 45 5 5 LYS HE3 H 3.043 0.003 . 46 5 5 LYS HZ H 7.536 0.002 . 47 5 5 LYS CA C 52.559 0.000 . 48 5 5 LYS CB C 28.344 0.014 . 49 5 5 LYS CG C 22.227 0.003 . 50 5 5 LYS CD C 26.140 0.000 . 51 5 5 LYS CE C 39.273 0.000 . 52 5 5 LYS N N 120.227 0.000 . 53 5 5 LYS NZ N 112.598 0.000 . 54 6 6 SER H H 7.368 0.001 . 55 6 6 SER HA H 4.411 0.003 . 56 6 6 SER HB2 H 3.934 0.009 . 57 6 6 SER HB3 H 3.817 0.005 . 58 6 6 SER CA C 54.736 0.000 . 59 6 6 SER CB C 62.445 0.003 . 60 6 6 SER N N 114.305 0.000 . 61 7 7 ILE H H 8.258 0.004 . 62 7 7 ILE HA H 4.313 0.007 . 63 7 7 ILE HB H 1.820 0.007 . 64 7 7 ILE HG12 H 1.092 0.008 . 65 7 7 ILE HG13 H 1.488 0.008 . 66 7 7 ILE HG2 H 0.864 0.001 . 67 7 7 ILE HD1 H 0.865 0.001 . 68 7 7 ILE CA C 55.136 0.000 . 69 7 7 ILE CB C 36.761 0.000 . 70 7 7 ILE CG1 C 24.312 0.012 . 71 7 7 ILE CG2 C 14.249 0.000 . 72 7 7 ILE CD1 C 9.979 0.000 . 73 7 7 ILE N N 119.295 0.000 . 74 8 8 PRO HA H 5.117 0.004 . 75 8 8 PRO HB2 H 2.468 0.002 . 76 8 8 PRO HB3 H 2.044 0.002 . 77 8 8 PRO HG2 H 1.980 0.005 . 78 8 8 PRO HG3 H 1.861 0.003 . 79 8 8 PRO HD2 H 3.579 0.006 . 80 8 8 PRO HD3 H 3.575 0.007 . 81 8 8 PRO CA C 59.565 0.000 . 82 8 8 PRO CB C 30.317 0.011 . 83 8 8 PRO CG C 22.045 0.002 . 84 8 8 PRO CD C 47.271 0.000 . 85 9 9 PRO HA H 4.215 0.001 . 86 9 9 PRO HB2 H 2.447 0.007 . 87 9 9 PRO HB3 H 1.845 0.003 . 88 9 9 PRO HG2 H 2.107 0.010 . 89 9 9 PRO HG3 H 2.102 0.011 . 90 9 9 PRO HD2 H 3.826 0.002 . 91 9 9 PRO HD3 H 3.703 0.002 . 92 9 9 PRO CA C 60.834 0.000 . 93 9 9 PRO CB C 29.904 0.006 . 94 9 9 PRO CG C 24.600 0.000 . 95 9 9 PRO CD C 48.018 0.001 . 96 10 10 ARG H H 7.741 0.001 . 97 10 10 ARG HA H 4.503 0.004 . 98 10 10 ARG HB2 H 1.687 0.003 . 99 10 10 ARG HB3 H 1.687 0.003 . 100 10 10 ARG HG2 H 1.442 0.002 . 101 10 10 ARG HG3 H 1.329 0.003 . 102 10 10 ARG HD2 H 3.093 0.006 . 103 10 10 ARG HD3 H 3.093 0.006 . 104 10 10 ARG HE H 7.030 0.000 . 105 10 10 ARG CA C 52.280 0.000 . 106 10 10 ARG CB C 28.872 0.000 . 107 10 10 ARG CG C 24.242 0.015 . 108 10 10 ARG CD C 40.525 0.000 . 109 10 10 ARG N N 122.034 0.000 . 110 10 10 ARG NE N 125.087 0.000 . 111 11 11 CYS H H 8.627 0.002 . 112 11 11 CYS HA H 5.412 0.005 . 113 11 11 CYS HB2 H 2.946 0.004 . 114 11 11 CYS HB3 H 2.860 0.005 . 115 11 11 CYS CA C 52.789 0.000 . 116 11 11 CYS CB C 44.254 0.004 . 117 11 11 CYS N N 121.757 0.000 . 118 12 12 PHE H H 8.813 0.003 . 119 12 12 PHE HA H 4.934 0.006 . 120 12 12 PHE HB2 H 3.420 0.004 . 121 12 12 PHE HB3 H 3.022 0.007 . 122 12 12 PHE HD1 H 7.329 0.002 . 123 12 12 PHE HD2 H 7.329 0.002 . 124 12 12 PHE HE1 H 7.282 0.001 . 125 12 12 PHE HE2 H 7.282 0.001 . 126 12 12 PHE HZ H 7.229 0.000 . 127 12 12 PHE CA C 54.089 0.000 . 128 12 12 PHE CB C 36.578 0.004 . 129 12 12 PHE N N 122.169 0.000 . 130 13 13 PRO HA H 4.437 0.002 . 131 13 13 PRO HB2 H 2.485 0.005 . 132 13 13 PRO HB3 H 2.030 0.006 . 133 13 13 PRO HG2 H 2.235 0.004 . 134 13 13 PRO HG3 H 2.117 0.005 . 135 13 13 PRO HD2 H 4.082 0.005 . 136 13 13 PRO HD3 H 4.081 0.003 . 137 13 13 PRO CA C 62.688 0.000 . 138 13 13 PRO CB C 29.086 0.008 . 139 13 13 PRO CG C 25.046 0.010 . 140 13 13 PRO CD C 48.554 0.000 . 141 14 14 ASP H H 7.914 0.001 . 142 14 14 ASP HA H 4.584 0.005 . 143 14 14 ASP HB2 H 3.247 0.013 . 144 14 14 ASP HB3 H 2.903 0.021 . 145 14 14 ASP CA C 50.275 0.000 . 146 14 14 ASP CB C 34.899 0.000 . 147 14 14 ASP N N 113.119 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 30666 >> _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 7.361 1.920 1 T 3.766e+04 0.00e+00 a 0 HE.2 HB3.2 >> 2 7.361 1.971 1 T 8.172e+04 0.00e+00 a 0 HE.2 HB2.2 >> 3 7.356 3.199 1 T 7.071e+05 0.00e+00 a 0 HE.2 HD3.2 >> 3 7.356 3.199 1 T 7.071e+05 0.00e+00 a 0 HE.2 HD2.2 >> 4 7.685 3.794 1 T 3.682e+05 0.00e+00 a 0 H.2 HA3.1 >> 5 7.683 4.355 1 T 4.729e+05 0.00e+00 a 0 H.2 HA2.1 >> 6 7.688 4.488 1 T 9.237e+05 0.00e+00 a 0 H.2 HA.2 >> 7 8.504 4.358 1 T 1.231e+06 0.00e+00 a 0 H.1 HA2.1 >> 8 8.504 3.794 1 T 1.952e+06 0.00e+00 a 0 H.1 HA3.1 >> 11 8.554 5.829 1 T 1.744e+06 0.00e+00 a 0 H.3 HA.3 >> 12 8.559 4.487 1 T 5.036e+06 0.00e+00 a 0 H.3 HA.2 >> 13 9.192 5.827 1 T 4.958e+06 0.00e+00 a 0 H.4 HA.3 >> 14 9.192 4.526 1 T 6.539e+05 0.00e+00 a 0 H.4 HA.4 >> 15 9.192 4.598 1 T 3.884e+05 0.00e+00 a 0 H.4 HB.4 >> 16 9.191 5.412 1 T 5.320e+05 0.00e+00 a 0 H.4 HA.11 >> 17 8.814 5.828 1 T 6.094e+05 0.00e+00 a 0 H.12 HA.3 >> 18 8.584 4.529 1 T 5.304e+06 0.00e+00 a 0 H.5 HA.5 >> 19 8.586 2.069 1 T 4.010e+05 0.00e+00 a 0 H.5 HB2.5 >> 20 8.586 1.450 1 T 1.186e+05 0.00e+00 a 0 H.5 HG3.5 >> 21 8.586 1.711 1 T 1.592e+06 0.00e+00 a 0 H.5 HD3.5 >> 21 8.586 1.711 1 T 1.592e+06 0.00e+00 a 0 H.5 HD2.5 >> 22 7.369 4.542 1 T 8.684e+05 0.00e+00 a 0 H.6 HA.5 >> 23 7.370 4.414 1 T 1.394e+06 0.00e+00 a 0 H.6 HA.6 >> 24 7.370 3.934 1 T 2.453e+05 0.00e+00 a 0 H.6 HB2.6 >> 25 7.369 3.823 1 T 5.016e+05 0.00e+00 a 0 H.6 HB3.6 >> 26 8.261 4.412 1 T 2.656e+06 0.00e+00 a 0 H.7 HA.6 >> 27 8.260 1.824 1 T 1.511e+06 0.00e+00 a 0 H.7 HB.7 >> 28 8.260 1.487 1 T 3.562e+05 0.00e+00 a 0 H.7 HG13.7 >> 29 8.261 1.102 1 T 1.875e+05 0.00e+00 a 0 H.7 HG12.7 >> 30 8.260 0.865 1 T 2.736e+05 0.00e+00 a 0 H.7 QD1.7 >> 30 8.260 0.865 1 T 2.736e+05 0.00e+00 a 0 H.7 QG2.7 >> 31 5.119 4.317 1 T 7.392e+05 0.00e+00 a 0 HA.8 HA.7 >> 32 3.567 5.117 1 T 2.144e+05 0.00e+00 a 0 HD2.8 HA.8 >> 32 3.567 5.117 1 T 2.144e+05 0.00e+00 a 0 HD3.8 HA.8 >> 33 3.582 2.466 1 T 2.638e+05 0.00e+00 a 0 HD2.8 HB2.8 >> 34 3.561 2.466 1 T 2.549e+05 0.00e+00 a 0 HD3.8 HB2.8 >> 35 3.592 1.981 1 T 1.913e+06 0.00e+00 a 0 HD2.8 HG2.8 >> 36 3.562 1.986 1 T 1.373e+06 0.00e+00 a 0 HD3.8 HG2.8 >> 37 3.580 1.861 1 T 1.885e+06 0.00e+00 a 0 HD3.8 HG3.8 >> 37 3.580 1.861 1 T 1.885e+06 0.00e+00 a 0 HD2.8 HG3.8 >> 38 5.116 2.046 1 T 2.025e+05 0.00e+00 a 0 HA.8 HB3.8 >> 39 3.578 2.047 1 T 2.405e+05 0.00e+00 a 0 HD3.8 HB3.8 >> 39 3.578 2.047 1 T 2.405e+05 0.00e+00 a 0 HD2.8 HB3.8 >> 40 5.106 2.465 1 T 5.348e+05 0.00e+00 a 0 HA.8 HB2.8 >> 41 4.315 5.118 1 T 1.231e+06 0.00e+00 a 0 HA.7 HA.8 >> 42 3.824 5.119 1 T 3.183e+06 0.00e+00 a 0 HD2.9 HA.8 >> 43 3.704 5.118 1 T 2.210e+06 0.00e+00 a 0 HD3.9 HA.8 >> 44 5.120 3.827 1 T 5.943e+05 0.00e+00 a 0 HA.8 HD2.9 >> 45 5.120 3.704 1 T 3.075e+05 0.00e+00 a 0 HA.8 HD3.9 >> 46 3.822 1.842 1 T 2.016e+05 0.00e+00 a 0 HD2.9 HB3.9 >> 47 3.704 1.844 1 T 3.464e+05 0.00e+00 a 0 HD3.9 HB3.9 >> 48 3.704 2.460 1 T 5.002e+05 0.00e+00 a 0 HD3.9 HB2.9 >> 49 3.823 2.447 1 T 4.317e+05 0.00e+00 a 0 HD2.9 HB2.9 >> 50 4.214 1.848 1 T -3.756e+05 0.00e+00 a 0 HA.9 HB3.9 >> 51 4.215 2.444 1 T 2.333e+06 0.00e+00 a 0 HA.9 HB2.9 >> 52 7.741 4.216 1 T 4.739e+06 0.00e+00 a 0 H.10 HA.9 >> 53 7.743 4.511 1 T 8.507e+05 0.00e+00 a 0 H.10 HA.10 >> 54 7.742 1.507 1 T 2.891e+05 0.00e+00 a 0 H.10 QG2.4 >> 55 7.741 1.846 1 T 3.251e+05 0.00e+00 a 0 H.10 HB3.9 >> 56 7.741 1.688 1 T 1.617e+06 0.00e+00 a 0 H.10 HB2.10 >> 57 8.631 5.416 1 T 1.679e+06 0.00e+00 a 0 H.11 HA.11 >> 58 8.625 4.503 1 T 4.944e+06 0.00e+00 a 0 H.11 HA.10 >> 59 8.626 2.943 1 T 3.442e+05 0.00e+00 a 0 H.11 HB2.11 >> 60 8.626 2.860 1 T 1.393e+06 0.00e+00 a 0 H.11 HB3.11 >> 61 8.814 5.412 1 T 5.759e+06 0.00e+00 a 0 H.12 HA.11 >> 62 8.804 4.927 1 T 5.677e+05 0.00e+00 a 0 H.12 HA.12 >> 63 8.814 3.418 1 T 3.905e+05 0.00e+00 a 0 H.12 HB2.12 >> 64 8.814 3.022 1 T 2.413e+06 0.00e+00 a 0 H.12 HB3.12 >> 65 4.083 4.929 1 T 4.040e+06 0.00e+00 a 0 HD3.13 HA.12 >> 66 7.912 4.589 1 T 1.184e+06 0.00e+00 a 0 H.14 HA.14 >> 67 7.914 3.238 1 T 3.083e+05 0.00e+00 a 0 H.14 HB2.14 >> 68 7.914 2.896 1 T 1.340e+06 0.00e+00 a 0 H.14 HB3.14 >> 69 8.260 3.936 1 T 1.748e+06 0.00e+00 a 0 H.7 HB2.6 >> 70 8.259 3.823 1 T 4.641e+05 0.00e+00 a 0 H.7 HB3.6 >> 71 9.192 1.508 1 T 1.373e+06 0.00e+00 a 0 H.4 QG2.4 >> 72 4.080 2.481 1 T 2.154e+05 0.00e+00 a 0 HD3.13 HB2.13 >> 72 4.080 2.481 1 T 2.154e+05 0.00e+00 a 0 HD2.13 HB2.13 >> 73 2.489 4.088 1 T 3.310e+05 0.00e+00 a 0 HB2.13 HD3.13 >> 73 2.489 4.088 1 T 3.310e+05 0.00e+00 a 0 HB2.13 HD2.13 >> 74 2.233 4.079 1 T 2.531e+06 0.00e+00 a 0 HG2.13 HD3.13 >> 74 2.233 4.079 1 T 2.531e+06 0.00e+00 a 0 HG2.13 HD2.13 >> 75 2.112 4.075 1 T 1.290e+06 0.00e+00 a 0 HG3.13 HD3.13 >> 75 2.112 4.075 1 T 1.290e+06 0.00e+00 a 0 HG3.13 HD2.13 >> 76 2.035 4.076 1 T 1.010e+06 0.00e+00 a 0 HB3.13 HD3.13 >> 76 2.035 4.076 1 T 1.010e+06 0.00e+00 a 0 HB3.13 HD2.13 >> 77 2.490 4.438 1 T 1.458e+06 0.00e+00 a 0 HB2.13 HA.13 >> 78 2.233 4.439 1 T 2.348e+05 0.00e+00 a 0 HG2.13 HA.13 >> 79 2.113 4.438 1 T 3.536e+05 0.00e+00 a 0 HG3.13 HA.13 >> 80 2.017 4.434 1 T 4.558e+05 0.00e+00 a 0 HB3.13 HA.13 >> 81 7.914 4.439 1 T 4.796e+05 0.00e+00 a 0 H.14 HA.13 >> 82 7.914 4.079 1 T 5.648e+05 0.00e+00 a 0 H.14 HD2.13 >> 82 7.914 4.079 1 T 5.648e+05 0.00e+00 a 0 H.14 HD3.13 >> 83 5.828 5.412 1 T 4.256e+06 0.00e+00 a 0 HA.3 HA.11 >> 84 5.413 5.828 1 T 2.747e+06 0.00e+00 a 0 HA.11 HA.3 >> 85 5.818 3.143 1 T 7.497e+05 0.00e+00 a 0 HA.3 HB2.3 >> 86 8.559 3.141 1 T 1.483e+06 0.00e+00 a 0 H.3 HB2.3 >> 87 8.558 2.912 1 T 3.489e+05 0.00e+00 a 0 H.3 HB3.3 >> 88 2.469 5.117 1 T 1.328e+06 0.00e+00 a 0 HB2.8 HA.8 >> 89 2.043 5.116 1 T 8.097e+05 0.00e+00 a 0 HB3.8 HA.8 >> 90 1.869 5.116 1 T 1.817e+05 0.00e+00 a 0 HG3.8 HA.8 >> 91 9.192 2.906 1 T 1.199e+06 0.00e+00 a 0 H.4 HB3.3 >> 92 9.191 3.132 1 T 2.401e+05 0.00e+00 a 0 H.4 HB2.3 >> 93 9.191 1.688 1 T 2.297e+05 0.00e+00 a 0 H.4 HB3.10 >> 93 9.191 1.688 1 T 2.297e+05 0.00e+00 a 0 H.4 HB2.10 >> 94 9.192 7.741 1 T 1.202e+06 0.00e+00 a 0 H.4 H.10 >> 95 8.814 2.947 1 T 1.151e+06 0.00e+00 a 0 H.12 HB2.11 >> 96 8.814 2.870 1 T 2.777e+05 0.00e+00 a 0 H.12 HB3.11 >> 97 8.629 1.687 1 T 3.843e+05 0.00e+00 a 0 H.11 HB3.10 >> 97 8.629 1.687 1 T 3.843e+05 0.00e+00 a 0 H.11 HB2.10 >> 98 8.585 4.607 1 T 2.197e+06 0.00e+00 a 0 H.5 HB.4 >> 99 8.585 1.515 1 T 3.439e+05 0.00e+00 a 0 H.5 QG2.4 >> 100 8.559 1.920 1 T 5.173e+05 0.00e+00 a 0 H.3 HB3.2 >> 101 8.559 1.611 1 T 2.707e+05 0.00e+00 a 0 H.3 HG2.2 >> 102 8.507 4.585 1 T 4.950e+05 0.00e+00 a 0 H.1 HA.14 >> 103 8.506 7.686 1 T 1.472e+06 0.00e+00 a 0 H.1 H.2 >> 104 8.506 7.915 1 T 1.209e+06 0.00e+00 a 0 H.1 H.14 >> 105 8.585 7.367 1 T 7.439e+05 0.00e+00 a 0 H.5 H.6 >> 106 8.812 7.330 1 T 3.916e+05 0.00e+00 a 0 H.12 QD.12 >> 107 8.817 7.683 1 T 2.313e+05 0.00e+00 a 0 H.12 H.2 >> 108 8.250 4.317 1 T 6.755e+05 0.00e+00 a 0 H.7 HA.7 >> 109 7.914 3.420 1 T 8.537e+05 0.00e+00 a 0 H.14 HB2.12 >> 110 7.913 3.023 1 T 6.919e+05 0.00e+00 a 0 H.14 HB3.12 >> 111 7.914 2.030 1 T 5.685e+05 0.00e+00 a 0 H.14 HB3.13 >> 112 7.914 8.505 1 T 1.475e+06 0.00e+00 a 0 H.14 H.1 >> 113 7.741 9.193 1 T 1.212e+06 0.00e+00 a 0 H.10 H.4 >> 114 7.739 2.444 1 T 2.928e+05 0.00e+00 a 0 H.10 HB2.9 >> 115 7.686 3.024 1 T 3.920e+05 0.00e+00 a 0 H.2 HB3.12 >> 116 7.686 1.976 1 T 1.483e+06 0.00e+00 a 0 H.2 HB2.2 >> 117 7.687 1.920 1 T 6.996e+05 0.00e+00 a 0 H.2 HB3.2 >> 118 7.685 1.611 1 T 6.805e+05 0.00e+00 a 0 H.2 HG2.2 >> 118 7.685 1.611 1 T 6.805e+05 0.00e+00 a 0 H.2 HG3.2 >> 119 7.684 8.506 1 T 1.634e+06 0.00e+00 a 0 H.2 H.1 >> 120 7.687 8.816 1 T 3.219e+05 0.00e+00 a 0 H.2 H.12 >> 121 7.367 4.607 1 T 6.263e+05 0.00e+00 a 0 H.6 HB.4 >> 122 7.367 4.215 1 T 4.370e+05 0.00e+00 a 0 H.6 HA.9 >> 123 7.330 3.419 1 T 8.146e+05 0.00e+00 a 0 QD.12 HB2.12 >> 124 7.330 3.025 1 T 1.297e+06 0.00e+00 a 0 QD.12 HB3.12 >> 125 7.329 4.082 1 T 6.153e+05 0.00e+00 a 0 QD.12 HD3.13 >> 125 7.329 4.082 1 T 6.153e+05 0.00e+00 a 0 QD.12 HD2.13 >> 126 7.332 4.933 1 T 3.915e+05 0.00e+00 a 0 QD.12 HA.12 >> 127 7.325 5.817 1 T 1.778e+05 0.00e+00 a 0 QD.12 HA.3 >> 128 7.329 5.406 1 T 1.992e+05 0.00e+00 a 0 QD.12 HA.11 >> 129 7.326 1.502 1 T 2.402e+05 0.00e+00 a 0 QD.12 QG2.4 >> 130 7.283 3.021 1 T 2.198e+05 0.00e+00 a 0 QE.12 HB3.12 >> 131 7.281 1.507 1 T 6.397e+05 0.00e+00 a 0 QE.12 QG2.4 >> 132 7.282 1.687 1 T 2.225e+05 0.00e+00 a 0 QE.12 HB2.10 >> 132 7.282 1.687 1 T 2.225e+05 0.00e+00 a 0 QE.12 HB3.10 >> 133 7.329 1.972 1 T 2.106e+05 0.00e+00 a 0 QD.12 HB2.2 >> 134 7.229 1.509 1 T 3.262e+05 0.00e+00 a 0 HZ.12 QG2.4 >> 135 7.328 8.812 1 T 6.292e+05 0.00e+00 a 0 QD.12 H.12 >> 136 7.368 8.587 1 T 8.411e+05 0.00e+00 a 0 H.6 H.5 >> 137 7.282 9.201 1 T 2.128e+05 0.00e+00 a 0 QE.12 H.4 >> 138 5.826 2.906 1 T 9.271e+05 0.00e+00 a 0 HA.3 HB3.3 >> 139 5.418 2.951 1 T 1.369e+05 0.00e+00 a 0 HA.11 HB2.11 >> 140 5.411 2.857 1 T 9.314e+05 0.00e+00 a 0 HA.11 HB3.11 >> 141 5.837 8.560 1 T 1.565e+06 0.00e+00 a 0 HA.3 H.3 >> 142 5.827 8.814 1 T 4.391e+05 0.00e+00 a 0 HA.3 H.12 >> 143 5.827 9.193 1 T 3.310e+06 0.00e+00 a 0 HA.3 H.4 >> 144 5.401 8.624 1 T 1.417e+06 0.00e+00 a 0 HA.11 H.11 >> 145 5.413 8.814 1 T 2.496e+06 0.00e+00 a 0 HA.11 H.12 >> 146 5.412 9.192 1 T 2.330e+05 0.00e+00 a 0 HA.11 H.4 >> 147 4.945 3.023 1 T 4.679e+05 0.00e+00 a 0 HA.12 HB3.12 >> 148 3.928 4.413 1 T 1.273e+06 0.00e+00 a 0 HB2.6 HA.6 >> 149 3.823 4.409 1 T 1.244e+06 0.00e+00 a 0 HB3.6 HA.6 >> 150 4.420 3.936 1 T 3.787e+05 0.00e+00 a 0 - - >> 151 3.792 4.356 1 T 9.729e+06 0.00e+00 a 0 HA3.1 HA2.1 >> 152 4.370 3.790 1 T 7.435e+06 0.00e+00 a 0 HA2.1 HA3.1 >> 153 4.082 3.420 1 T 2.314e+06 0.00e+00 a 0 HD2.13 HB2.12 >> 153 4.082 3.420 1 T 2.314e+06 0.00e+00 a 0 HD3.13 HB2.12 >> 154 4.084 3.028 1 T 2.536e+05 0.00e+00 a 0 HD2.13 HB3.12 >> 154 4.084 3.028 1 T 2.536e+05 0.00e+00 a 0 HD3.13 HB3.12 >> 155 4.081 2.238 1 T 1.929e+06 0.00e+00 a 0 HD2.13 HG2.13 >> 155 4.081 2.238 1 T 1.929e+06 0.00e+00 a 0 HD3.13 HG2.13 >> 156 4.097 2.126 1 T 8.230e+05 0.00e+00 a 0 HD2.13 HG3.13 >> 157 4.079 2.033 1 T 6.167e+05 0.00e+00 a 0 HD3.13 HB3.13 >> 157 4.079 2.033 1 T 6.167e+05 0.00e+00 a 0 HD2.13 HB3.13 >> 158 3.931 3.811 1 T 2.104e+07 0.00e+00 a 0 HB2.6 HB3.6 >> 159 3.820 3.959 1 T 1.973e+07 0.00e+00 a 0 HB3.6 HB2.6 >> 160 3.827 2.112 1 T 2.691e+06 0.00e+00 a 0 HD2.9 HG3.9 >> 160 3.827 2.112 1 T 2.691e+06 0.00e+00 a 0 HD2.9 HG2.9 >> 161 3.704 2.083 1 T 3.227e+06 0.00e+00 a 0 HD3.9 HG3.9 >> 161 3.704 2.083 1 T 3.227e+06 0.00e+00 a 0 HD3.9 HG2.9 >> 162 3.824 3.702 1 T 2.213e+07 0.00e+00 a 0 HD2.9 HD3.9 >> 163 3.706 3.829 1 T 2.567e+07 0.00e+00 a 0 HD3.9 HD2.9 >> 164 3.417 4.933 1 T 1.003e+06 0.00e+00 a 0 HB2.12 HA.12 >> 165 3.419 4.078 1 T 2.588e+06 0.00e+00 a 0 HB2.12 HD3.13 >> 165 3.419 4.078 1 T 2.588e+06 0.00e+00 a 0 HB2.12 HD2.13 >> 166 3.417 3.023 1 T 4.831e+06 0.00e+00 a 0 HB2.12 HB3.12 >> 167 3.241 4.580 1 T 5.465e+05 0.00e+00 a 0 HB2.14 HA.14 >> 168 2.892 4.582 1 T 5.726e+05 0.00e+00 a 0 HB3.14 HA.14 >> 169 2.892 3.240 1 T 6.170e+06 0.00e+00 a 0 HB3.14 HB2.14 >> 170 3.242 2.890 1 T 4.320e+06 0.00e+00 a 0 HB2.14 HB3.14 >> 171 4.316 0.864 1 T 3.861e+05 0.00e+00 a 0 HA.7 - >> 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HD3.5 >> 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HB3.5 >> 172 3.044 1.718 1 T -1.916e+06 0.00e+00 a 0 HE2.5 HD2.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD3.5 HE3.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD3.5 HE2.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HB3.5 HE3.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HB3.5 HE2.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD2.5 HE3.5 >> 173 1.717 3.042 1 T -2.381e+06 0.00e+00 a 0 HD2.5 HE2.5 >> 174 1.541 3.042 1 T -4.462e+05 0.00e+00 a 0 HG2.5 HE2.5 >> 174 1.541 3.042 1 T -4.462e+05 0.00e+00 a 0 HG2.5 HE3.5 >> 175 1.446 3.042 1 T -3.748e+05 0.00e+00 a 0 HG3.5 HE3.5 >> 175 1.446 3.042 1 T -3.748e+05 0.00e+00 a 0 HG3.5 HE2.5 >> 176 3.201 1.983 1 T 2.859e+04 0.00e+00 a 0 HD2.2 HB2.2 >> 176 3.201 1.983 1 T 2.859e+04 0.00e+00 a 0 HD3.2 HB2.2 >> 177 3.199 1.921 1 T 1.061e+05 0.00e+00 a 0 HD3.2 HB3.2 >> 177 3.199 1.921 1 T 1.061e+05 0.00e+00 a 0 HD2.2 HB3.2 >> 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD2.2 HG3.2 >> 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD2.2 HG2.2 >> 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD3.2 HG3.2 >> 178 3.201 1.610 1 T 3.374e+06 0.00e+00 a 0 HD3.2 HG2.2 >> 179 3.121 2.904 1 T 1.633e+07 0.00e+00 a 0 HB2.3 HB3.3 >> 180 2.914 3.136 1 T 2.168e+07 0.00e+00 a 0 HB3.3 HB2.3 >> 181 3.094 1.328 1 T -4.947e+05 0.00e+00 a 0 HD3.10 HG3.10 >> 181 3.094 1.328 1 T -4.947e+05 0.00e+00 a 0 HD2.10 HG3.10 >> 182 3.096 1.446 1 T 2.532e+06 0.00e+00 a 0 HD3.10 HG2.10 >> 182 3.096 1.446 1 T 2.532e+06 0.00e+00 a 0 HD2.10 HG2.10 >> 183 3.137 5.825 1 T 2.822e+05 0.00e+00 a 0 HB2.3 HA.3 >> 184 2.906 5.829 1 T 7.930e+05 0.00e+00 a 0 HB3.3 HA.3 >> 185 2.946 5.416 1 T 6.455e+05 0.00e+00 a 0 HB2.11 HA.11 >> 186 2.862 5.411 1 T 1.710e+06 0.00e+00 a 0 HB3.11 HA.11 >> 187 3.022 4.939 1 T 2.913e+05 0.00e+00 a 0 HB3.12 HA.12 >> 188 3.024 3.416 1 T 5.379e+06 0.00e+00 a 0 HB3.12 HB2.12 >> 189 3.039 4.083 1 T 3.776e+05 0.00e+00 a 0 - - >> 190 3.025 4.080 1 T 3.680e+05 0.00e+00 a 0 HB3.12 HD2.13 >> 190 3.025 4.080 1 T 3.680e+05 0.00e+00 a 0 HB3.12 HD3.13 >> 191 2.442 4.216 1 T 1.803e+06 0.00e+00 a 0 HB2.9 HA.9 >> 192 2.089 4.213 1 T 1.024e+05 0.00e+00 a 0 HG3.9 HA.9 >> 193 1.849 4.213 1 T -8.537e+04 0.00e+00 a 0 HB3.9 HA.9 >> 194 2.067 4.543 1 T 8.881e+05 0.00e+00 a 0 HB2.5 HA.5 >> 195 1.966 4.484 1 T 5.884e+05 0.00e+00 a 0 HB2.2 HA.2 >> 196 1.917 4.487 1 T 7.062e+05 0.00e+00 a 0 HB3.2 HA.2 >> 197 1.611 4.489 1 T 5.922e+05 0.00e+00 a 0 HG3.2 HA.2 >> 197 1.611 4.489 1 T 5.922e+05 0.00e+00 a 0 HG2.2 HA.2 >> 198 1.915 3.199 1 T 2.143e+05 0.00e+00 a 0 HB3.2 HD3.2 >> 198 1.915 3.199 1 T 2.143e+05 0.00e+00 a 0 HB3.2 HD2.2 >> 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG3.2 HD3.2 >> 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG3.2 HD2.2 >> 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG2.2 HD3.2 >> 199 1.606 3.199 1 T 2.951e+06 0.00e+00 a 0 HG2.2 HD2.2 >> 200 1.903 1.616 1 T 5.201e+06 0.00e+00 a 0 HB3.2 HG3.2 >> 200 1.903 1.616 1 T 5.201e+06 0.00e+00 a 0 HB3.2 HG2.2 >> 201 1.627 1.916 1 T 5.752e+06 0.00e+00 a 0 HG3.2 HB3.2 >> 201 1.627 1.916 1 T 5.752e+06 0.00e+00 a 0 HG2.2 HB3.2 >> 202 2.445 3.828 1 T 4.062e+05 0.00e+00 a 0 HB2.9 HD2.9 >> 203 2.460 3.704 1 T 3.998e+05 0.00e+00 a 0 HB2.9 HD3.9 >> 204 2.113 3.826 1 T 2.231e+06 0.00e+00 a 0 HG2.9 HD2.9 >> 205 1.847 3.828 1 T 2.507e+05 0.00e+00 a 0 HB3.9 HD2.9 >> 206 1.850 3.704 1 T 4.345e+05 0.00e+00 a 0 HB3.9 HD3.9 >> 208 2.106 3.701 1 T 1.353e+06 0.00e+00 a 0 HG2.9 HD3.9 >> 208 2.106 3.701 1 T 1.353e+06 0.00e+00 a 0 HG3.9 HD3.9 >> 209 2.472 3.568 1 T 3.371e+05 0.00e+00 a 0 HB2.8 HD2.8 >> 209 2.472 3.568 1 T 3.371e+05 0.00e+00 a 0 HB2.8 HD3.8 >> 210 2.045 3.581 1 T 2.487e+05 0.00e+00 a 0 HB3.8 HD3.8 >> 210 2.045 3.581 1 T 2.487e+05 0.00e+00 a 0 HB3.8 HD2.8 >> 211 1.979 3.581 1 T 2.633e+06 0.00e+00 a 0 HG2.8 HD3.8 >> 211 1.979 3.581 1 T 2.633e+06 0.00e+00 a 0 HG2.8 HD2.8 >> 212 1.859 3.581 1 T 2.091e+06 0.00e+00 a 0 HG3.8 HD2.8 >> 212 1.859 3.581 1 T 2.091e+06 0.00e+00 a 0 HG3.8 HD3.8 >> 213 1.971 2.467 1 T 2.315e+06 0.00e+00 a 0 HG2.8 HB2.8 >> 214 2.043 2.467 1 T 6.219e+06 0.00e+00 a 0 HB3.8 HB2.8 >> 215 1.859 2.471 1 T 3.121e+06 0.00e+00 a 0 HG3.8 HB2.8 >> 216 2.468 1.859 1 T 4.637e+06 0.00e+00 a 0 HB2.8 HG3.8 >> 217 2.489 2.039 1 T 9.490e+06 0.00e+00 a 0 - - >> 218 2.424 2.123 1 T 1.046e+06 0.00e+00 a 0 - - >> 219 2.478 2.238 1 T 2.486e+05 0.00e+00 a 0 HB2.13 HG2.13 >> 220 2.239 2.482 1 T 1.665e+06 0.00e+00 a 0 HG2.13 HB2.13 >> 221 1.818 4.309 1 T 5.075e+05 0.00e+00 a 0 HB.7 HA.7 >> 222 1.806 1.099 1 T 4.510e+05 0.00e+00 a 0 HB.7 HG12.7 >> 223 1.855 0.869 1 T 7.219e+05 0.00e+00 a 0 - - >> 224 1.785 0.865 1 T 1.696e+05 0.00e+00 a 0 - - >> 225 1.483 1.098 1 T 3.734e+06 0.00e+00 a 0 HG13.7 HG12.7 >> 226 1.497 0.871 1 T 3.981e+06 0.00e+00 a 0 HG13.7 - >> 227 1.084 0.870 1 T 1.204e+07 0.00e+00 a 0 HG12.7 - >> 228 1.088 1.482 1 T 3.826e+06 0.00e+00 a 0 HG12.7 HG13.7 >> 229 1.134 1.827 1 T 2.697e+05 0.00e+00 a 0 - - >> 230 1.078 1.816 1 T 2.925e+05 0.00e+00 a 0 HG12.7 HB.7 >> 231 1.095 4.318 1 T 3.990e+05 0.00e+00 a 0 HG12.7 HA.7 >> 232 0.864 4.316 1 T 2.197e+06 0.00e+00 a 0 - HA.7 >> 233 1.502 4.294 1 T 3.308e+05 0.00e+00 a 0 HG13.7 HA.7 >> 234 0.863 5.114 1 T 1.291e+06 0.00e+00 a 0 - HA.8 >> 235 1.507 4.611 1 T 2.625e+06 0.00e+00 a 0 QG2.4 HB.4 >> 236 1.506 4.531 1 T 1.643e+06 0.00e+00 a 0 QG2.4 HA.4 >> 237 0.868 3.835 1 T 6.514e+05 0.00e+00 a 0 - - >> 238 2.443 2.911 1 T 3.579e+05 0.00e+00 a 0 HB2.9 - >> 239 1.843 2.905 1 T 6.475e+05 0.00e+00 a 0 HB3.9 - >> 240 2.036 2.234 1 T 3.535e+06 0.00e+00 a 0 HB3.13 HG2.13 >> 241 2.226 2.034 1 T 4.777e+06 0.00e+00 a 0 HG2.13 HB3.13 >> 242 2.232 2.118 1 T 2.303e+07 0.00e+00 a 0 HG2.13 HG3.13 >> 243 2.123 2.238 1 T 1.822e+07 0.00e+00 a 0 HG3.13 HG2.13 >> 244 1.440 3.096 1 T 1.579e+06 0.00e+00 a 0 HG2.10 HD2.10 >> 244 1.440 3.096 1 T 1.579e+06 0.00e+00 a 0 HG2.10 HD3.10 >> 245 1.327 3.076 1 T 4.366e+05 0.00e+00 a 0 HG3.10 HD3.10 >> 245 1.327 3.076 1 T 4.366e+05 0.00e+00 a 0 HG3.10 HD2.10 >> 246 1.336 1.678 1 T 1.610e+06 0.00e+00 a 0 HG3.10 HB3.10 >> 246 1.336 1.678 1 T 1.610e+06 0.00e+00 a 0 HG3.10 HB2.10 >> 247 1.458 1.703 1 T 1.652e+07 0.00e+00 a 0 - - >> 248 1.548 1.719 1 T 1.817e+07 0.00e+00 a 0 - - >> 249 1.713 1.541 1 T 1.269e+07 0.00e+00 a 0 - - >> 250 1.679 1.445 1 T 1.512e+07 0.00e+00 a 0 - - >> 251 1.688 1.331 1 T 9.348e+05 0.00e+00 a 0 HB3.10 HG3.10 >> 251 1.688 1.331 1 T 9.348e+05 0.00e+00 a 0 HB2.10 HG3.10 >> 252 2.041 1.854 1 T 1.036e+06 0.00e+00 a 0 - - >> 253 2.093 1.841 1 T 1.011e+06 0.00e+00 a 0 - - >> 254 2.050 1.712 1 T 2.230e+06 0.00e+00 a 0 - - >> 255 2.088 1.540 1 T 1.434e+06 0.00e+00 a 0 - - >> 256 2.082 1.401 1 T 1.409e+05 0.00e+00 a 0 - - >> 257 0.875 1.095 1 T 1.952e+07 0.00e+00 a 0 - - >> 258 0.862 1.483 1 T 7.692e+06 0.00e+00 a 0 - - >> 259 1.455 2.125 1 T 3.071e+05 0.00e+00 a 0 - - >> 260 1.518 2.066 1 T 2.404e+06 0.00e+00 a 0 - - >> 261 1.403 2.071 1 T 2.395e+05 0.00e+00 a 0 - - >> 262 1.434 2.052 1 T 6.047e+05 0.00e+00 a 0 - - >> 263 1.444 2.032 1 T 6.409e+05 0.00e+00 a 0 - - >> 264 1.729 2.065 1 T 3.134e+06 0.00e+00 a 0 - - >> 265 1.691 4.505 1 T 1.391e+06 0.00e+00 a 0 HB3.10 HA.10 >> 265 1.691 4.505 1 T 1.391e+06 0.00e+00 a 0 HB2.10 HA.10 >> 266 9.191 4.213 1 T 1.285e+05 0.00e+00 a 0 - - >> 267 8.816 4.083 1 T 1.162e+05 0.00e+00 a 0 - - >> 268 7.914 2.485 1 T 1.383e+05 0.00e+00 a 0 - - >> 269 7.915 2.243 1 T 1.064e+05 0.00e+00 a 0 - - >> 270 8.249 5.110 1 T 1.081e+05 0.00e+00 a 0 H.7 HA.8 >> 271 7.737 5.825 1 T 1.035e+05 0.00e+00 a 0 H.10 HA.3 >> 272 8.280 6.249 1 T 1.057e+05 0.00e+00 a 0 - - >> 273 9.196 7.340 1 T 8.447e+04 0.00e+00 a 0 - - >> 274 9.197 7.308 1 T 8.162e+04 0.00e+00 a 0 - - >> 275 9.193 8.572 1 T 1.173e+05 0.00e+00 a 0 H.4 H.5 >> 276 7.536 4.774 1 T 1.881e+05 0.00e+00 a 0 - - >> 277 5.118 0.864 1 T 1.628e+05 0.00e+00 a 0 - - >> 278 4.314 1.096 1 T 1.816e+05 0.00e+00 a 0 - - >> 279 3.828 0.867 1 T 2.008e+05 0.00e+00 a 0 - - >> 280 3.706 0.865 1 T 1.269e+05 0.00e+00 a 0 - - >> 281 3.573 0.862 1 T 2.033e+05 0.00e+00 a 0 - - >> 282 4.445 2.496 1 T 2.908e+05 0.00e+00 a 0 - - >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 12 ppm . . . 4.76 . . 30666 1 >> 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30666 1 >> >> stop_ >> >>save_ >> ; save_