data_34343 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; P31-43. ; _BMRB_accession_number 34343 _BMRB_flat_file_name bmr34343.str _Entry_type original _Submission_date 2018-12-20 _Accession_date 2018-12-20 _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 Calvanese L. . . 2 D'Auria G. . . 3 Falcigno F. . . 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" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-31 update BMRB 'update entry citation' 2019-03-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 34340 'peptide LGQQQPFPPQQPY' 34342 'peptide LGQQQAFPPQQPY' stop_ _Original_release_date 2019-03-13 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural insights on P31-43, a gliadin peptide able to promote an innate but not an adaptive response in celiac disease ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30912242 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Calvanese Luisa . . 2 Nanayakkara Merlin . . 3 Aitoro Rosita . . 4 Sanseverino Marina . . 5 Tornesello 'Anna Lucia' L. . 6 Falcigno Lucia . . 7 D'Auria Gabriella . . 8 Barone 'Maria Vittoria' V. . stop_ _Journal_abbreviation 'J. Pept. Sci.' _Journal_volume 25 _Journal_issue 5 _Journal_ASTM JPSIEI _Journal_ISSN 1075-2617 _Journal_CSD 1225 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e3161 _Page_last e3161 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LEU-GLY-GLN-GLN-GLN-PRO-PHE-PRO-PRO-GLN-GLN-PRO-TYR _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 1451.580 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; LGQQQPAPPQQPY ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 GLY 3 GLN 4 GLN 5 GLN 6 PRO 7 ALA 8 PRO 9 PRO 10 GLN 11 GLN 12 PRO 13 TYR 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 Human 9606 Eukaryota Metazoa Homo sapiens 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 '1.4 mM 1H 5676, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.4 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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-1H_ROESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _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 4 . pH pressure 1 . atm 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 TSP H 1 protons ppm 0 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-1H ROESY' 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 LEU HA H 3.909 0.020 1 2 1 1 LEU HB2 H 1.579 0.020 1 3 1 1 LEU HD1 H 0.792 0.020 1 4 1 1 LEU HD2 H 0.792 0.020 1 5 2 2 GLY H H 8.587 0.020 1 6 2 2 GLY HA2 H 3.854 0.020 1 7 2 2 GLY HA3 H 3.854 0.020 1 8 3 3 GLN H H 8.283 0.020 1 9 3 3 GLN HA H 4.193 0.020 1 10 3 3 GLN HB2 H 1.931 0.020 2 11 3 3 GLN HB3 H 1.809 0.020 2 12 3 3 GLN HG2 H 2.206 0.020 1 13 3 3 GLN HG3 H 2.206 0.020 1 14 4 4 GLN H H 8.373 0.020 1 15 4 4 GLN HA H 4.163 0.020 1 16 4 4 GLN HB2 H 1.910 0.020 2 17 4 4 GLN HB3 H 1.824 0.020 2 18 4 4 GLN HG2 H 2.196 0.020 1 19 4 4 GLN HG3 H 2.196 0.020 1 20 5 5 GLN H H 8.344 0.020 1 21 5 5 GLN HA H 4.464 0.020 1 22 5 5 GLN HB2 H 1.928 0.020 2 23 5 5 GLN HB3 H 1.804 0.020 2 24 5 5 GLN HG2 H 2.234 0.020 1 25 5 5 GLN HG3 H 2.234 0.020 1 26 6 6 PRO HA H 4.237 0.020 1 27 6 6 PRO HB2 H 2.121 0.020 1 28 6 6 PRO HB3 H 2.121 0.020 1 29 6 6 PRO HG2 H 1.836 0.020 1 30 6 6 PRO HG3 H 1.836 0.020 1 31 6 6 PRO HD2 H 3.481 0.020 1 32 6 6 PRO HD3 H 3.481 0.020 1 33 7 7 ALA H H 8.228 0.020 1 34 7 7 ALA HA H 4.431 0.020 1 35 7 7 ALA HB H 1.185 0.020 1 36 8 8 PRO HA H 4.527 0.020 1 37 8 8 PRO HB2 H 2.187 0.020 2 38 8 8 PRO HB3 H 1.688 0.020 2 39 8 8 PRO HG2 H 1.880 0.020 1 40 8 8 PRO HG3 H 1.880 0.020 1 41 8 8 PRO HD2 H 3.662 0.020 2 42 8 8 PRO HD3 H 3.456 0.020 2 43 9 9 PRO HA H 4.246 0.020 1 44 9 9 PRO HB2 H 2.131 0.020 2 45 9 9 PRO HB3 H 1.754 0.020 2 46 9 9 PRO HG2 H 1.853 0.020 1 47 9 9 PRO HG3 H 1.853 0.020 1 48 9 9 PRO HD2 H 3.641 0.020 2 49 9 9 PRO HD3 H 3.477 0.020 2 50 10 10 GLN H H 8.271 0.020 1 51 10 10 GLN HA H 4.112 0.020 1 52 10 10 GLN HB2 H 1.922 0.020 2 53 10 10 GLN HB3 H 1.807 0.020 2 54 10 10 GLN HG2 H 2.300 0.020 2 55 10 10 GLN HG3 H 2.194 0.020 2 56 11 11 GLN H H 8.236 0.020 1 57 11 11 GLN HA H 4.540 0.020 1 58 11 11 GLN HB2 H 1.726 0.020 1 59 11 11 GLN HB3 H 1.726 0.020 1 60 11 11 GLN HG2 H 2.176 0.020 1 61 11 11 GLN HG3 H 2.176 0.020 1 62 12 12 PRO HA H 4.222 0.020 1 63 12 12 PRO HB2 H 2.034 0.020 2 64 12 12 PRO HB3 H 1.702 0.020 2 65 12 12 PRO HG2 H 1.801 0.020 1 66 12 12 PRO HG3 H 1.801 0.020 1 67 12 12 PRO HD2 H 3.566 0.020 2 68 12 12 PRO HD3 H 3.476 0.020 2 69 13 13 TYR H H 7.828 0.020 1 70 13 13 TYR HA H 4.392 0.020 1 71 13 13 TYR HB2 H 2.933 0.020 2 72 13 13 TYR HB3 H 2.848 0.020 2 73 13 13 TYR HD1 H 6.985 0.020 1 74 13 13 TYR HD2 H 6.985 0.020 1 75 13 13 TYR HE1 H 6.680 0.020 1 76 13 13 TYR HE2 H 6.680 0.020 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H ROESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 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 34343 >> _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.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 1 >> _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 H1 >># INAME 2 H1 >> 1 8.283 8.373 0 U 4.219e+02 0.00e+00 - 0 22 4 0 >># H Q3/H Q4 >> 3 8.283 8.587 0 U 2.544e+02 0.00e+00 - 0 22 2 0 >># H Q3/H G2 >> 4 8.587 8.283 0 U 5.500e+01 0.00e+00 - 0 2 22 0 >># H G2/H Q3 >> 6 3.993 1.801 0 U 2.667e+02 0.00e+00 - 0 105 109 0 >># HA/HB2 24 >> 7 3.993 8.111 0 U 1.188e+02 0.00e+00 - 0 105 106 0 >># HA/H 24 >> 8 3.993 1.660 0 U 7.182e+01 0.00e+00 - 0 105 110 0 >># HA/HB3 24 >> 9 3.993 2.172 0 U 2.314e+02 0.00e+00 - 0 105 107 0 >># HA/HG2 24 >> 10 3.993 2.035 0 U 1.198e+02 0.00e+00 - 0 105 108 0 >># HA/HG3 24 >> 11 1.928 1.928 0 U 6.760e+07 0.00e+00 - 0 11 11 0 >># HB2/HB2 Q5 >> 13 1.928 2.234 0 U 1.354e+03 0.00e+00 - 0 11 10 0 >># HB2/HG Q5 >> 14 1.928 8.344 0 U 1.454e+02 0.00e+00 - 0 11 9 0 >># HB2/H Q5 >> 15 1.928 4.464 0 U 6.549e+02 0.00e+00 - 0 11 8 0 >># HB2/HA Q5 >> 16 2.295 2.295 0 U 1.633e+05 0.00e+00 - 0 48 48 0 >># HB2/HB2 12 >> 17 2.295 1.841 0 U 1.981e+02 0.00e+00 - 0 48 49 0 >># HB2/HB3 12 >> 18 2.295 4.527 0 U 1.960e+02 0.00e+00 - 0 48 46 0 >># HB2/HA 12 >> 19 2.295 8.137 0 U 4.354e+01 0.00e+00 - 0 48 47 0 >># HB2/H 12 >> 22 4.527 1.688 0 U 9.718e+01 0.00e+00 - 0 70 116 0 >># HA/HB3 P8 >> 24 4.527 1.880 0 U 1.524e+02 0.00e+00 - 0 70 74 0 >># HA/HG P8 >> 28 4.527 2.187 0 U 2.177e+02 0.00e+00 - 0 70 73 0 >># HA/HB2 P8 >> 32 3.481 1.836 0 U 1.039e+03 0.00e+00 - 0 98 101 0 >># HD/HG P6 >> 33 3.481 4.464 0 U 2.247e+03 0.00e+00 - 0 98 8 0 >># HD P6/HA Q5 >> 35 3.909 1.579 0 U 2.723e+03 0.00e+00 - 0 92 91 0 >># HA/HB2 L1 >> 36 3.909 8.587 0 U 1.874e+03 0.00e+00 - 0 92 2 0 >># HA L1/H G2 >> 37 3.909 0.792 0 U 2.692e+03 0.00e+00 - 0 92 93 0 >># HA/HD L1 >> 38 4.424 4.424 0 U 3.121e+03 0.00e+00 - 0 51 51 0 >># HA/HA 13 >> 39 4.424 2.873 0 U 6.412e+01 0.00e+00 - 0 51 54 0 >># HA/HB3 13 >> 40 4.424 8.128 0 U 9.819e+00 0.00e+00 - 0 51 52 0 >># HA/H 13 >> 41 4.424 3.011 0 U 2.826e+01 0.00e+00 - 0 51 53 0 >># HA/HB2 13 >> 42 1.922 1.922 0 U 4.891e+07 0.00e+00 - 0 103 103 0 >># HB2/HB2 Q10 >> 44 1.922 8.271 0 U 1.104e+02 0.00e+00 - 0 103 26 0 >># HB2/H Q10 >> 45 1.922 2.300 0 U 3.878e+02 0.00e+00 - 0 103 27 0 >># HB2/HG2 Q10 >> 46 1.922 4.112 0 U 6.664e+02 0.00e+00 - 0 103 25 0 >># HB2/HA Q10 >> 48 4.424 4.424 0 U 3.121e+03 0.00e+00 - 0 55 55 0 >># HA/HA 14 >> 50 4.424 3.006 0 U 2.822e+01 0.00e+00 - 0 55 57 0 >># HA/HB2 14 >> 51 4.424 8.038 0 U 1.785e+01 0.00e+00 - 0 55 56 0 >># HA/H 14 >> 53 2.318 4.156 0 U 6.680e+02 0.00e+00 - 0 40 38 0 >># HB/HA 10 >> 54 2.318 1.763 0 U 2.285e+02 0.00e+00 - 0 40 41 0 >># HB/HG 10 >> 55 2.318 8.217 0 U 1.242e+02 0.00e+00 - 0 40 39 0 >># HB/H 10 >> 57 1.804 2.302 0 U 2.364e+02 0.00e+00 - 0 16 15 0 >># HG/HB2 4 >> 58 1.804 4.190 0 U 2.067e+03 0.00e+00 - 0 16 13 0 >># HG/HA 4 >> 59 1.804 8.328 0 U 1.187e+01 0.00e+00 - 0 16 14 0 >># HG/H 4 >> 61 2.173 2.173 0 U 6.791e+06 0.00e+00 - 0 113 113 0 >># HG/HG 25 >> 62 2.173 4.321 0 U 2.102e+02 0.00e+00 - 0 113 111 0 >># HG/HA 25 >> 63 2.173 8.060 0 U 1.613e+01 0.00e+00 - 0 113 112 0 >># HG/H 25 >> 64 2.173 1.666 0 U 2.799e+03 0.00e+00 - 0 113 115 0 >># HG/HB3 25 >> 65 2.173 1.846 0 U 4.317e+02 0.00e+00 - 0 113 114 0 >># HG/HB2 25 >> 67 1.704 1.941 0 U 3.115e+03 0.00e+00 - 0 94 90 0 >># HG2/HB3 21 >> 68 1.704 2.075 0 U 2.041e+03 0.00e+00 - 0 94 89 0 >># HG2/HB2 21 >> 69 1.704 1.465 0 U 1.635e+01 0.00e+00 - 0 94 95 0 >># HG2/HG3 21 >> 70 1.704 3.279 0 U 3.467e+02 0.00e+00 - 0 94 88 0 >># HG2/HD3 21 >> 71 1.704 3.333 0 U 2.858e+02 0.00e+00 - 0 94 87 0 >># HG2/HD2 21 >> 72 1.704 4.417 0 U 2.358e+02 0.00e+00 - 0 94 86 0 >># HG2/HA 21 >> 73 1.941 1.704 0 U 4.854e+02 0.00e+00 - 0 90 94 0 >># HB3/HG2 21 >> 74 1.941 1.941 0 U 1.947e+06 0.00e+00 - 0 90 90 0 >># HB3/HB3 21 >> 77 1.941 3.279 0 U 1.290e+02 0.00e+00 - 0 90 88 0 >># HB3/HD3 21 >> 78 1.941 3.333 0 U 1.285e+02 0.00e+00 - 0 90 87 0 >># HB3/HD2 21 >> 79 1.941 4.417 0 U 3.874e+02 0.00e+00 - 0 90 86 0 >># HB3/HA 21 >> 80 1.688 4.527 0 U 3.545e+02 0.00e+00 - 0 116 70 0 >># HB3/HA P8 >> 82 1.688 3.456 0 U 4.242e+02 0.00e+00 - 0 116 72 0 >># HB3/HD3 P8 >> 83 1.688 1.880 0 U 3.688e+03 0.00e+00 - 0 116 74 0 >># HB3/HG P8 >> 84 1.688 3.662 0 U 1.097e+02 0.00e+00 - 0 116 71 0 >># HB3/HD2 P8 >> 85 1.688 2.187 0 U 1.045e+03 0.00e+00 - 0 116 73 0 >># HB3/HB2 P8 >> 86 2.873 4.424 0 U 4.692e+02 0.00e+00 - 0 54 51 0 >># HB3/HA 13 >> 88 2.873 8.128 0 U 3.769e+01 0.00e+00 - 0 54 52 0 >># HB3/H 13 >> 89 2.873 3.011 0 U 3.137e+02 0.00e+00 - 0 54 53 0 >># HB3/HB2 13 >> 90 8.283 8.283 0 U 2.537e+06 0.00e+00 - 0 22 22 0 >># H/H Q3 >> 91 8.283 1.809 0 U 2.242e+02 0.00e+00 - 0 22 96 0 >># H/HB3 Q3 >> 92 8.283 4.193 0 U 6.364e+02 0.00e+00 - 0 22 21 0 >># H/HA Q3 >> 93 8.283 1.931 0 U 1.651e+02 0.00e+00 - 0 22 24 0 >># H/HB2 Q3 >> 94 8.283 2.206 0 U 3.234e+02 0.00e+00 - 0 22 23 0 >># H/HG Q3 >> 95 8.283 3.854 0 U 1.352e+03 0.00e+00 - 0 22 1 0 >># H Q3/HA G2 >> 98 2.194 8.271 0 U 2.745e+02 0.00e+00 - 0 28 26 0 >># HG3/H Q10 >> 99 2.194 2.300 0 U 7.457e+00 0.00e+00 - 0 28 27 0 >># HG3/HG2 Q10 >> 100 2.194 4.112 0 U 1.165e+03 0.00e+00 - 0 28 25 0 >># HG3/HA Q10 >> 101 2.194 1.807 0 U 5.927e+03 0.00e+00 - 0 28 29 0 >># HG3/HB3 Q10 >> 103 7.737 2.931 0 U 1.736e+02 0.00e+00 - 0 67 68 0 >># H/HB2 17 >> 104 7.737 4.403 0 U 2.543e+02 0.00e+00 - 0 67 66 0 >># H/HA 17 >> 105 7.737 2.860 0 U 1.869e+02 0.00e+00 - 0 67 69 0 >># H/HB3 17 >> 106 1.809 8.283 0 U 1.342e+02 0.00e+00 - 0 96 22 0 >># HB3/H Q3 >> 110 1.809 2.206 0 U 1.923e+03 0.00e+00 - 0 96 23 0 >># HB3/HG Q3 >> 112 7.828 2.933 0 U 2.332e+02 0.00e+00 - 0 63 64 0 >># H/HB2 Y13 >> 113 7.828 4.392 0 U 3.231e+02 0.00e+00 - 0 63 62 0 >># H/HA Y13 >> 114 7.828 2.848 0 U 4.264e+02 0.00e+00 - 0 63 65 0 >># H/HB3 Y13 >> 115 7.828 6.985 0 U 6.317e+02 0.00e+00 - 0 63 102 0 >># H/HD Y13 >> 116 7.828 6.680 0 U 3.958e+02 0.00e+00 - 0 63 104 0 >># H/HE Y13 >> 117 7.828 4.222 0 U 1.737e+03 0.00e+00 - 0 63 81 0 >># H Y13/HA P12 >> 120 2.131 4.246 0 U 1.571e+03 0.00e+00 - 0 78 75 0 >># HB2/HA P9 >> 121 2.131 1.754 0 U 3.499e+03 0.00e+00 - 0 78 79 0 >># HB2/HB3 P9 >> 122 2.131 3.477 0 U 2.256e+02 0.00e+00 - 0 78 77 0 >># HB2/HD3 P9 >> 123 2.131 3.641 0 U 6.396e+02 0.00e+00 - 0 78 76 0 >># HB2/HD2 P9 >> 124 2.121 3.481 0 U 2.231e+02 0.00e+00 - 0 100 98 0 >># HB/HD P6 >> 126 2.121 4.237 0 U 2.682e+03 0.00e+00 - 0 100 99 0 >># HB/HA P6 >> 128 3.456 4.527 0 U 5.093e+02 0.00e+00 - 0 72 70 0 >># HD3/HA P8 >> 129 3.456 1.688 0 U 3.893e+02 0.00e+00 - 0 72 116 0 >># HD3/HB3 P8 >> 131 3.456 1.880 0 U 1.639e+03 0.00e+00 - 0 72 74 0 >># HD3/HG P8 >> 132 3.456 3.662 0 U 9.777e+03 0.00e+00 - 0 72 71 0 >># HD3/HD2 P8 >> 133 3.456 4.431 0 U 1.728e+03 0.00e+00 - 0 72 30 0 >># HD3 P8/HA A7 >> 134 3.456 1.185 0 U 8.884e+02 0.00e+00 - 0 72 32 0 >># HD3 P8/HB A7 >> 135 3.456 2.187 0 U 5.467e+02 0.00e+00 - 0 72 73 0 >># HD3/HB2 P8 >> 136 2.933 7.828 0 U 1.821e+02 0.00e+00 - 0 64 63 0 >># HB2/H Y13 >> 138 2.933 4.392 0 U 5.266e+02 0.00e+00 - 0 64 62 0 >># HB2/HA Y13 >> 140 2.933 6.985 0 U 1.887e+03 0.00e+00 - 0 64 102 0 >># HB2/HD Y13 >> 141 2.933 6.680 0 U 3.220e+02 0.00e+00 - 0 64 104 0 >># HB2/HE Y13 >> 142 8.271 1.922 0 U 3.561e+02 0.00e+00 - 0 26 103 0 >># H/HB2 Q10 >> 143 8.271 2.194 0 U 6.380e+02 0.00e+00 - 0 26 28 0 >># H/HG3 Q10 >> 144 8.271 8.271 0 U 1.724e+05 0.00e+00 - 0 26 26 0 >># H/H Q10 >> 145 8.271 2.300 0 U 2.271e+02 0.00e+00 - 0 26 27 0 >># H/HG2 Q10 >> 146 8.271 4.112 0 U 1.320e+03 0.00e+00 - 0 26 25 0 >># H/HA Q10 >> 147 8.271 4.246 0 U 3.598e+03 0.00e+00 - 0 26 75 0 >># H Q10/HA P9 >> 148 8.271 1.807 0 U 5.816e+02 0.00e+00 - 0 26 29 0 >># H/HB3 Q10 >> 149 1.880 4.527 0 U 6.674e+02 0.00e+00 - 0 74 70 0 >># HG/HA P8 >> 151 1.880 3.456 0 U 2.313e+03 0.00e+00 - 0 74 72 0 >># HG/HD3 P8 >> 153 1.880 3.662 0 U 2.761e+03 0.00e+00 - 0 74 71 0 >># HG/HD2 P8 >> 154 1.880 2.187 0 U 4.487e+03 0.00e+00 - 0 74 73 0 >># HG/HB2 P8 >> 155 1.801 3.993 0 U 1.972e+02 0.00e+00 - 0 109 105 0 >># HB2/HA 24 >> 156 1.801 1.801 0 U 8.621e+06 0.00e+00 - 0 109 109 0 >># HB2/HB2 24 >> 157 1.801 8.111 0 U 3.768e+01 0.00e+00 - 0 109 106 0 >># HB2/H 24 >> 159 1.801 2.172 0 U 1.265e+03 0.00e+00 - 0 109 107 0 >># HB2/HG2 24 >> 162 8.228 4.237 0 U 3.229e+03 0.00e+00 - 0 31 99 0 >># H A7/HA P6 >> 163 8.228 4.431 0 U 8.131e+02 0.00e+00 - 0 31 30 0 >># H/HA A7 >> 164 8.228 1.185 0 U 4.994e+02 0.00e+00 - 0 31 32 0 >># H/HB A7 >> 165 4.321 2.173 0 U 3.670e+02 0.00e+00 - 0 111 113 0 >># HA/HG 25 >> 167 4.321 8.060 0 U 3.799e+01 0.00e+00 - 0 111 112 0 >># HA/H 25 >> 168 4.321 1.666 0 U 1.309e+02 0.00e+00 - 0 111 115 0 >># HA/HB3 25 >> 169 4.321 1.846 0 U 2.191e+02 0.00e+00 - 0 111 114 0 >># HA/HB2 25 >> 170 1.579 3.909 0 U 8.864e+02 0.00e+00 - 0 91 92 0 >># HB2/HA L1 >> 172 1.579 8.587 0 U 1.483e+02 0.00e+00 - 0 91 2 0 >># HB2 L1/H G2 >> 173 1.579 0.792 0 U 6.293e+02 0.00e+00 - 0 91 93 0 >># HB2/HD L1 >> 174 4.392 7.828 0 U 4.320e+01 0.00e+00 - 0 62 63 0 >># HA/H Y13 >> 175 4.392 2.933 0 U 6.508e+01 0.00e+00 - 0 62 64 0 >># HA/HB2 Y13 >> 178 4.392 6.985 0 U 3.472e+02 0.00e+00 - 0 62 102 0 >># HA/HD Y13 >> 179 4.392 6.680 0 U 2.576e+02 0.00e+00 - 0 62 104 0 >># HA/HE Y13 >> 180 4.237 3.481 0 U 8.403e+01 0.00e+00 - 0 99 98 0 >># HA/HD P6 >> 182 4.237 8.228 0 U 1.780e+03 0.00e+00 - 0 99 31 0 >># HA P6/H A7 >> 184 4.237 1.836 0 U 2.771e+02 0.00e+00 - 0 99 101 0 >># HA/HG P6 >> 185 8.128 4.424 0 U 3.082e+02 0.00e+00 - 0 52 51 0 >># H/HA 13 >> 186 8.128 2.873 0 U 9.922e+01 0.00e+00 - 0 52 54 0 >># H/HB3 13 >> 188 8.128 3.011 0 U 2.950e+01 0.00e+00 - 0 52 53 0 >># H/HB2 13 >> 189 2.302 1.804 0 U 3.169e+03 0.00e+00 - 0 15 16 0 >># HB2/HG 4 >> 190 2.302 2.302 0 U 1.818e+05 0.00e+00 - 0 15 15 0 >># HB2/HB2 4 >> 191 2.302 4.190 0 U 1.382e+03 0.00e+00 - 0 15 13 0 >># HB2/HA 4 >> 192 2.302 8.328 0 U 9.632e+01 0.00e+00 - 0 15 14 0 >># HB2/H 4 >> 193 2.302 1.924 0 U 4.704e+02 0.00e+00 - 0 15 17 0 >># HB2/HB3 4 >> 195 1.726 8.236 0 U 2.550e+02 0.00e+00 - 0 37 34 0 >># HB/H Q11 >> 196 1.726 4.540 0 U 6.784e+02 0.00e+00 - 0 37 117 0 >># HB/HA Q11 >> 197 1.726 2.176 0 U 3.302e+03 0.00e+00 - 0 37 35 0 >># HB/HG Q11 >> 198 4.156 2.318 0 U 3.351e+02 0.00e+00 - 0 38 40 0 >># HA/HB 10 >> 200 4.156 1.763 0 U 2.249e+02 0.00e+00 - 0 38 41 0 >># HA/HG 10 >> 201 4.156 8.217 0 U 3.817e+02 0.00e+00 - 0 38 39 0 >># HA/H 10 >> 202 8.111 3.993 0 U 1.799e+02 0.00e+00 - 0 106 105 0 >># H/HA 24 >> 203 8.111 1.801 0 U 1.938e+02 0.00e+00 - 0 106 109 0 >># H/HB2 24 >> 205 8.111 1.660 0 U 9.828e+01 0.00e+00 - 0 106 110 0 >># H/HB3 24 >> 206 8.111 2.172 0 U 3.194e+02 0.00e+00 - 0 106 107 0 >># H/HG2 24 >> 207 8.111 2.035 0 U 8.323e+01 0.00e+00 - 0 106 108 0 >># H/HG3 24 >> 208 1.804 1.928 0 U 6.945e+05 0.00e+00 - 0 12 11 0 >># HB3/HB2 Q5 >> 210 1.804 2.234 0 U 1.161e+03 0.00e+00 - 0 12 10 0 >># HB3/HG Q5 >> 211 1.804 8.344 0 U 2.263e+02 0.00e+00 - 0 12 9 0 >># HB3/H Q5 >> 212 1.804 4.464 0 U 3.838e+02 0.00e+00 - 0 12 8 0 >># HB3/HA Q5 >> 213 2.931 7.737 0 U 1.580e+02 0.00e+00 - 0 68 67 0 >># HB2/H 17 >> 215 2.931 4.403 0 U 1.367e+03 0.00e+00 - 0 68 66 0 >># HB2/HA 17 >> 216 2.931 2.860 0 U 1.498e+02 0.00e+00 - 0 68 69 0 >># HB2/HB3 17 >> 217 2.234 1.928 0 U 6.569e+02 0.00e+00 - 0 10 11 0 >># HG/HB2 Q5 >> 218 2.234 1.804 0 U 3.137e+02 0.00e+00 - 0 10 12 0 >># HG/HB3 Q5 >> 220 2.234 8.344 0 U 2.044e+02 0.00e+00 - 0 10 9 0 >># HG/H Q5 >> 221 2.234 4.464 0 U 1.038e+03 0.00e+00 - 0 10 8 0 >># HG/HA Q5 >> 222 4.193 8.283 0 U 8.081e+02 0.00e+00 - 0 21 22 0 >># HA/H Q3 >> 223 4.193 1.809 0 U 1.275e+03 0.00e+00 - 0 21 96 0 >># HA/HB3 Q3 >> 224 4.193 4.193 0 U 3.686e+04 0.00e+00 - 0 21 21 0 >># HA/HA Q3 >> 226 4.193 2.206 0 U 1.120e+03 0.00e+00 - 0 21 23 0 >># HA/HG Q3 >> 227 4.193 8.373 0 U 6.865e+02 0.00e+00 - 0 21 4 0 >># HA Q3/H Q4 >> 228 1.763 2.318 0 U 3.243e+02 0.00e+00 - 0 41 40 0 >># HG/HB 10 >> 229 1.763 4.156 0 U 6.314e+02 0.00e+00 - 0 41 38 0 >># HG/HA 10 >> 231 1.763 8.217 0 U 1.531e+02 0.00e+00 - 0 41 39 0 >># HG/H 10 >> 232 2.848 7.828 0 U 8.074e+01 0.00e+00 - 0 65 63 0 >># HB3/H Y13 >> 234 2.848 4.392 0 U 6.946e+02 0.00e+00 - 0 65 62 0 >># HB3/HA Y13 >> 236 2.848 6.985 0 U 8.388e+02 0.00e+00 - 0 65 102 0 >># HB3/HD Y13 >> 237 2.848 6.680 0 U 3.219e+02 0.00e+00 - 0 65 104 0 >># HB3/HE Y13 >> 238 4.403 7.737 0 U 4.411e+01 0.00e+00 - 0 66 67 0 >># HA/H 17 >> 239 4.403 2.931 0 U 3.728e+01 0.00e+00 - 0 66 68 0 >># HA/HB2 17 >> 242 2.075 1.704 0 U 2.894e+03 0.00e+00 - 0 89 94 0 >># HB2/HG2 21 >> 245 2.075 1.465 0 U 5.904e+01 0.00e+00 - 0 89 95 0 >># HB2/HG3 21 >> 246 2.075 3.279 0 U 1.493e+02 0.00e+00 - 0 89 88 0 >># HB2/HD3 21 >> 247 2.075 3.333 0 U 8.854e+01 0.00e+00 - 0 89 87 0 >># HB2/HD2 21 >> 248 2.075 4.417 0 U 3.722e+02 0.00e+00 - 0 89 86 0 >># HB2/HA 21 >> 249 2.860 7.737 0 U 1.357e+02 0.00e+00 - 0 69 67 0 >># HB3/H 17 >> 251 2.860 4.403 0 U 5.819e+02 0.00e+00 - 0 69 66 0 >># HB3/HA 17 >> 253 1.702 1.702 0 U 6.385e+05 0.00e+00 - 0 84 84 0 >># HB3/HB3 P12 >> 254 1.702 2.034 0 U 5.559e+03 0.00e+00 - 0 84 83 0 >># HB3/HB2 P12 >> 256 1.702 4.222 0 U 6.973e+02 0.00e+00 - 0 84 81 0 >># HB3/HA P12 >> 257 1.702 3.566 0 U 4.744e+02 0.00e+00 - 0 84 82 0 >># HB3/HD2 P12 >> 258 1.702 3.476 0 U 7.770e+02 0.00e+00 - 0 84 97 0 >># HB3/HD3 P12 >> 259 4.190 1.804 0 U 3.104e+02 0.00e+00 - 0 13 16 0 >># HA/HG 4 >> 260 4.190 2.302 0 U 5.634e+02 0.00e+00 - 0 13 15 0 >># HA/HB2 4 >> 262 4.190 8.328 0 U 8.470e+02 0.00e+00 - 0 13 14 0 >># HA/H 4 >> 263 4.190 1.924 0 U 1.496e+03 0.00e+00 - 0 13 17 0 >># HA/HB3 4 >> 264 2.196 2.196 0 U 4.354e+06 0.00e+00 - 0 5 5 0 >># HG/HG Q4 >> 265 2.196 1.824 0 U 4.317e+03 0.00e+00 - 0 5 7 0 >># HG/HB3 Q4 >> 266 2.196 4.163 0 U 2.263e+03 0.00e+00 - 0 5 3 0 >># HG/HA Q4 >> 267 2.196 8.373 0 U 2.874e+02 0.00e+00 - 0 5 4 0 >># HG/H Q4 >> 270 1.132 4.222 0 U 3.817e+02 0.00e+00 - 0 61 59 0 >># HB/HA 15 >> 271 1.132 7.926 0 U 2.477e+01 0.00e+00 - 0 61 60 0 >># HB/H 15 >> 272 8.344 1.928 0 U 1.929e+02 0.00e+00 - 0 9 11 0 >># H/HB2 Q5 >> 273 8.344 1.804 0 U 2.968e+02 0.00e+00 - 0 9 12 0 >># H/HB3 Q5 >> 274 8.344 2.234 0 U 1.873e+02 0.00e+00 - 0 9 10 0 >># H/HG Q5 >> 276 8.344 4.163 0 U 1.402e+03 0.00e+00 - 0 9 3 0 >># H Q5/HA Q4 >> 277 8.344 4.464 0 U 1.359e+02 0.00e+00 - 0 9 8 0 >># H/HA Q5 >> 278 2.300 1.922 0 U 4.701e+02 0.00e+00 - 0 27 103 0 >># HG2/HB2 Q10 >> 280 2.300 8.271 0 U 2.395e+02 0.00e+00 - 0 27 26 0 >># HG2/H Q10 >> 282 2.300 4.112 0 U 4.070e+02 0.00e+00 - 0 27 25 0 >># HG2/HA Q10 >> 284 2.892 4.424 0 U 3.265e+02 0.00e+00 - 0 58 55 0 >># HB3/HA 14 >> 287 2.892 8.038 0 U 3.087e+01 0.00e+00 - 0 58 56 0 >># HB3/H 14 >> 288 6.985 7.828 0 U 4.762e+02 0.00e+00 - 0 102 63 0 >># HD/H Y13 >> 289 6.985 2.933 0 U 2.518e+03 0.00e+00 - 0 102 64 0 >># HD/HB2 Y13 >> 290 6.985 4.392 0 U 1.578e+03 0.00e+00 - 0 102 62 0 >># HD/HA Y13 >> 291 6.985 2.848 0 U 2.679e+03 0.00e+00 - 0 102 65 0 >># HD/HB3 Y13 >> 293 6.985 6.680 0 U 4.520e+03 0.00e+00 - 0 102 104 0 >># HD/HE Y13 >> 294 4.112 1.922 0 U 9.480e+02 0.00e+00 - 0 25 103 0 >># HA/HB2 Q10 >> 295 4.112 2.194 0 U 1.175e+03 0.00e+00 - 0 25 28 0 >># HA/HG3 Q10 >> 296 4.112 8.271 0 U 3.705e+02 0.00e+00 - 0 25 26 0 >># HA/H Q10 >> 297 4.112 2.300 0 U 9.711e+01 0.00e+00 - 0 25 27 0 >># HA/HG2 Q10 >> 299 4.112 8.236 0 U 8.599e+02 0.00e+00 - 0 25 34 0 >># HA Q10/H Q11 >> 300 4.112 1.807 0 U 1.048e+02 0.00e+00 - 0 25 29 0 >># HA/HB3 Q10 >> 301 1.841 2.295 0 U 1.316e+03 0.00e+00 - 0 49 48 0 >># HB3/HB2 12 >> 302 1.841 1.841 0 U 7.472e+05 0.00e+00 - 0 49 49 0 >># HB3/HB3 12 >> 303 1.841 4.527 0 U 6.358e+02 0.00e+00 - 0 49 46 0 >># HB3/HA 12 >> 304 1.841 8.137 0 U 2.741e+01 0.00e+00 - 0 49 47 0 >># HB3/H 12 >> 306 8.328 1.804 0 U 3.025e+02 0.00e+00 - 0 14 16 0 >># H/HG 4 >> 307 8.328 2.302 0 U 2.349e+02 0.00e+00 - 0 14 15 0 >># H/HB2 4 >> 308 8.328 4.190 0 U 1.012e+03 0.00e+00 - 0 14 13 0 >># H/HA 4 >> 310 8.328 1.924 0 U 2.208e+02 0.00e+00 - 0 14 17 0 >># H/HB3 4 >> 311 4.527 2.295 0 U 5.578e+01 0.00e+00 - 0 46 48 0 >># HA/HB2 12 >> 312 4.527 1.841 0 U 2.196e+02 0.00e+00 - 0 46 49 0 >># HA/HB3 12 >> 314 4.527 8.137 0 U 3.070e+01 0.00e+00 - 0 46 47 0 >># HA/H 12 >> 315 4.527 1.671 0 U 4.900e+00 0.00e+00 - 0 46 50 0 >># HA/HG 12 >> 316 3.662 4.527 0 U 1.749e+03 0.00e+00 - 0 71 70 0 >># HD2/HA P8 >> 317 3.662 1.688 0 U 2.534e+02 0.00e+00 - 0 71 116 0 >># HD2/HB3 P8 >> 318 3.662 3.456 0 U 9.504e+03 0.00e+00 - 0 71 72 0 >># HD2/HD3 P8 >> 319 3.662 1.880 0 U 6.160e+02 0.00e+00 - 0 71 74 0 >># HD2/HG P8 >> 321 3.662 4.431 0 U 2.362e+03 0.00e+00 - 0 71 30 0 >># HD2 P8/HA A7 >> 322 3.662 2.187 0 U 4.325e+02 0.00e+00 - 0 71 73 0 >># HD2/HB2 P8 >> 323 8.137 2.295 0 U 1.723e+02 0.00e+00 - 0 47 48 0 >># H/HB2 12 >> 324 8.137 1.841 0 U 2.088e+02 0.00e+00 - 0 47 49 0 >># H/HB3 12 >> 325 8.137 4.527 0 U 1.346e+01 0.00e+00 - 0 47 46 0 >># H/HA 12 >> 326 8.137 8.137 0 U 4.004e+02 0.00e+00 - 0 47 47 0 >># H/H 12 >> 327 8.137 1.671 0 U 1.463e+02 0.00e+00 - 0 47 50 0 >># H/HG 12 >> 329 1.667 8.173 0 U 2.199e+01 0.00e+00 - 0 45 43 0 >># HG/H 11 >> 330 1.667 4.511 0 U 1.865e+02 0.00e+00 - 0 45 42 0 >># HG/HA 11 >> 331 1.667 2.302 0 U 2.587e+02 0.00e+00 - 0 45 44 0 >># HG/HB 11 >> 332 8.173 1.667 0 U 1.649e+02 0.00e+00 - 0 43 45 0 >># H/HG 11 >> 334 8.173 4.511 0 U 1.182e+02 0.00e+00 - 0 43 42 0 >># H/HA 11 >> 335 8.173 2.302 0 U 1.625e+02 0.00e+00 - 0 43 44 0 >># H/HB 11 >> 336 1.660 3.993 0 U 1.469e+02 0.00e+00 - 0 110 105 0 >># HB3/HA 24 >> 338 1.660 8.111 0 U 8.803e+00 0.00e+00 - 0 110 106 0 >># HB3/H 24 >> 340 1.660 2.172 0 U 5.698e+02 0.00e+00 - 0 110 107 0 >># HB3/HG2 24 >> 341 1.660 2.035 0 U 2.254e+03 0.00e+00 - 0 110 108 0 >># HB3/HG3 24 >> 342 4.431 3.456 0 U 1.190e+02 0.00e+00 - 0 30 72 0 >># HA A7/HD3 P8 >> 343 4.431 8.228 0 U 7.264e+01 0.00e+00 - 0 30 31 0 >># HA/H A7 >> 344 4.431 3.662 0 U 1.597e+01 0.00e+00 - 0 30 71 0 >># HA A7/HD2 P8 >> 346 4.431 1.185 0 U 2.442e+01 0.00e+00 - 0 30 32 0 >># HA/HB A7 >> 347 1.824 2.196 0 U 3.803e+03 0.00e+00 - 0 7 5 0 >># HB3/HG Q4 >> 348 1.824 1.824 0 U 9.990e+05 0.00e+00 - 0 7 7 0 >># HB3/HB3 Q4 >> 349 1.824 4.163 0 U 7.406e+02 0.00e+00 - 0 7 3 0 >># HB3/HA Q4 >> 350 1.824 8.373 0 U 9.654e+01 0.00e+00 - 0 7 4 0 >># HB3/H Q4 >> 352 8.236 1.726 0 U 3.748e+02 0.00e+00 - 0 34 37 0 >># H/HB Q11 >> 353 8.236 4.112 0 U 1.284e+03 0.00e+00 - 0 34 25 0 >># H Q11/HA Q10 >> 354 8.236 8.236 0 U 1.529e+04 0.00e+00 - 0 34 34 0 >># H/H Q11 >> 356 8.236 2.176 0 U 4.740e+02 0.00e+00 - 0 34 35 0 >># H/HG Q11 >> 357 8.060 2.173 0 U 2.981e+02 0.00e+00 - 0 112 113 0 >># H/HG 25 >> 358 8.060 4.321 0 U 2.070e+01 0.00e+00 - 0 112 111 0 >># H/HA 25 >> 360 8.060 1.666 0 U 1.383e+02 0.00e+00 - 0 112 115 0 >># H/HB3 25 >> 361 8.060 1.846 0 U 2.247e+02 0.00e+00 - 0 112 114 0 >># H/HB2 25 >> 362 1.465 1.704 0 U 3.420e+02 0.00e+00 - 0 95 94 0 >># HG3/HG2 21 >> 363 1.465 1.941 0 U 4.879e+02 0.00e+00 - 0 95 90 0 >># HG3/HB3 21 >> 364 1.465 2.075 0 U 1.782e+02 0.00e+00 - 0 95 89 0 >># HG3/HB2 21 >> 366 1.465 3.279 0 U 9.320e+01 0.00e+00 - 0 95 88 0 >># HG3/HD3 21 >> 367 1.465 3.333 0 U 1.794e+02 0.00e+00 - 0 95 87 0 >># HG3/HD2 21 >> 368 1.465 4.417 0 U 9.051e+01 0.00e+00 - 0 95 86 0 >># HG3/HA 21 >> 369 4.540 1.726 0 U 1.758e+02 0.00e+00 - 0 117 37 0 >># HA/HB Q11 >> 370 4.540 8.236 0 U 1.166e+02 0.00e+00 - 0 117 34 0 >># HA/H Q11 >> 372 4.540 2.176 0 U 1.937e+02 0.00e+00 - 0 117 35 0 >># HA/HG Q11 >> 373 1.853 2.131 0 U 5.900e+02 0.00e+00 - 0 80 78 0 >># HG/HB2 P9 >> 375 1.853 4.246 0 U 1.567e+03 0.00e+00 - 0 80 75 0 >># HG/HA P9 >> 377 1.853 3.477 0 U 4.079e+03 0.00e+00 - 0 80 77 0 >># HG/HD3 P9 >> 378 1.853 3.641 0 U 3.598e+03 0.00e+00 - 0 80 76 0 >># HG/HD2 P9 >> 379 1.931 8.283 0 U 2.351e+02 0.00e+00 - 0 24 22 0 >># HB2/H Q3 >> 380 1.931 1.809 0 U 2.287e+05 0.00e+00 - 0 24 96 0 >># HB2/HB3 Q3 >> 381 1.931 4.193 0 U 7.500e+02 0.00e+00 - 0 24 21 0 >># HB2/HA Q3 >> 384 8.217 2.318 0 U 1.454e+02 0.00e+00 - 0 39 40 0 >># H/HB 10 >> 385 8.217 4.156 0 U 3.270e+02 0.00e+00 - 0 39 38 0 >># H/HA 10 >> 386 8.217 1.763 0 U 2.553e+02 0.00e+00 - 0 39 41 0 >># H/HG 10 >> 388 4.246 2.131 0 U 6.244e+03 0.00e+00 - 0 75 78 0 >># HA/HB2 P9 >> 389 4.246 8.271 0 U 1.400e+03 0.00e+00 - 0 75 26 0 >># HA P9/H Q10 >> 390 4.246 1.853 0 U 8.390e+02 0.00e+00 - 0 75 80 0 >># HA/HG P9 >> 392 4.246 1.754 0 U 3.186e+02 0.00e+00 - 0 75 79 0 >># HA/HB3 P9 >> 393 4.246 3.477 0 U 7.232e+01 0.00e+00 - 0 75 77 0 >># HA/HD3 P9 >> 395 2.034 1.702 0 U 5.195e+03 0.00e+00 - 0 83 84 0 >># HB2/HB3 P12 >> 397 2.034 1.801 0 U 1.481e+04 0.00e+00 - 0 83 85 0 >># HB2/HG P12 >> 398 2.034 4.222 0 U 2.804e+03 0.00e+00 - 0 83 81 0 >># HB2/HA P12 >> 399 2.034 3.566 0 U 5.603e+02 0.00e+00 - 0 83 82 0 >># HB2/HD2 P12 >> 400 2.034 3.476 0 U 3.756e+02 0.00e+00 - 0 83 97 0 >># HB2/HD3 P12 >> 401 4.222 1.132 0 U 6.951e+01 0.00e+00 - 0 59 61 0 >># HA/HB 15 >> 403 4.222 7.926 0 U 5.005e+01 0.00e+00 - 0 59 60 0 >># HA/H 15 >> 404 4.511 1.667 0 U 8.125e+01 0.00e+00 - 0 42 45 0 >># HA/HG 11 >> 405 4.511 8.173 0 U 5.908e+01 0.00e+00 - 0 42 43 0 >># HA/H 11 >> 407 4.511 2.302 0 U 6.454e+01 0.00e+00 - 0 42 44 0 >># HA/HB 11 >> 408 3.279 1.704 0 U 2.989e+02 0.00e+00 - 0 88 94 0 >># HD3/HG2 21 >> 409 3.279 1.941 0 U 6.445e+01 0.00e+00 - 0 88 90 0 >># HD3/HB3 21 >> 410 3.279 2.075 0 U 1.339e+02 0.00e+00 - 0 88 89 0 >># HD3/HB2 21 >> 411 3.279 1.465 0 U 1.832e+02 0.00e+00 - 0 88 95 0 >># HD3/HG3 21 >> 414 3.279 4.417 0 U 1.525e+02 0.00e+00 - 0 88 86 0 >># HD3/HA 21 >> 415 1.836 3.481 0 U 1.377e+03 0.00e+00 - 0 101 98 0 >># HG/HD P6 >> 416 1.836 2.121 0 U 5.173e+03 0.00e+00 - 0 101 100 0 >># HG/HB P6 >> 417 1.836 4.237 0 U 9.246e+02 0.00e+00 - 0 101 99 0 >># HG/HA P6 >> 420 1.197 4.538 0 U 1.699e+02 0.00e+00 - 0 20 18 0 >># HB/HA 5 >> 421 1.197 8.282 0 U 5.260e+01 0.00e+00 - 0 20 19 0 >># HB/H 5 >> 422 3.011 4.424 0 U 1.949e+02 0.00e+00 - 0 53 51 0 >># HB2/HA 13 >> 424 3.011 8.128 0 U 2.767e+01 0.00e+00 - 0 53 52 0 >># HB2/H 13 >> 425 3.011 3.011 0 U 7.974e+02 0.00e+00 - 0 53 53 0 >># HB2/HB2 13 >> 426 1.666 2.173 0 U 1.699e+02 0.00e+00 - 0 115 113 0 >># HB3/HG 25 >> 427 1.666 4.321 0 U 9.368e+01 0.00e+00 - 0 115 111 0 >># HB3/HA 25 >> 428 1.666 8.060 0 U 5.186e+01 0.00e+00 - 0 115 112 0 >># HB3/H 25 >> 429 1.666 1.666 0 U 2.858e+07 0.00e+00 - 0 115 115 0 >># HB3/HB3 25 >> 430 1.666 1.846 0 U 1.845e+04 0.00e+00 - 0 115 114 0 >># HB3/HB2 25 >> 433 1.801 1.801 0 U 8.621e+06 0.00e+00 - 0 85 85 0 >># HG/HG P12 >> 434 1.801 4.222 0 U 9.157e+02 0.00e+00 - 0 85 81 0 >># HG/HA P12 >> 435 1.801 3.566 0 U 1.146e+03 0.00e+00 - 0 85 82 0 >># HG/HD2 P12 >> 436 1.801 3.476 0 U 1.930e+03 0.00e+00 - 0 85 97 0 >># HG/HD3 P12 >> 437 4.163 2.196 0 U 1.471e+03 0.00e+00 - 0 3 5 0 >># HA/HG Q4 >> 438 4.163 8.344 0 U 1.092e+03 0.00e+00 - 0 3 9 0 >># HA Q4/H Q5 >> 439 4.163 1.824 0 U 1.970e+02 0.00e+00 - 0 3 7 0 >># HA/HB3 Q4 >> 441 4.163 8.373 0 U 4.209e+02 0.00e+00 - 0 3 4 0 >># HA/H Q4 >> 442 4.163 1.910 0 U 2.267e+03 0.00e+00 - 0 3 6 0 >># HA/HB2 Q4 >> 443 1.754 2.131 0 U 8.111e+03 0.00e+00 - 0 79 78 0 >># HB3/HB2 P9 >> 445 1.754 4.246 0 U 7.483e+02 0.00e+00 - 0 79 75 0 >># HB3/HA P9 >> 447 1.754 3.477 0 U 2.068e+03 0.00e+00 - 0 79 77 0 >># HB3/HD3 P9 >> 448 1.754 3.641 0 U 9.094e+02 0.00e+00 - 0 79 76 0 >># HB3/HD2 P9 >> 449 7.926 1.132 0 U 2.082e+01 0.00e+00 - 0 60 61 0 >># H/HB 15 >> 450 7.926 4.222 0 U 6.176e+01 0.00e+00 - 0 60 59 0 >># H/HA 15 >> 452 2.172 3.993 0 U 1.749e+02 0.00e+00 - 0 107 105 0 >># HG2/HA 24 >> 453 2.172 1.801 0 U 1.106e+03 0.00e+00 - 0 107 109 0 >># HG2/HB2 24 >> 454 2.172 8.111 0 U 2.280e+01 0.00e+00 - 0 107 106 0 >># HG2/H 24 >> 458 8.587 3.909 0 U 1.146e+03 0.00e+00 - 0 2 92 0 >># H G2/HA L1 >> 459 8.587 1.579 0 U 2.533e+02 0.00e+00 - 0 2 91 0 >># H G2/HB2 L1 >> 461 8.587 3.854 0 U 1.457e+03 0.00e+00 - 0 2 1 0 >># H/HA G2 >> 462 2.035 3.993 0 U 1.398e+02 0.00e+00 - 0 108 105 0 >># HG3/HA 24 >> 465 2.035 1.660 0 U 2.068e+03 0.00e+00 - 0 108 110 0 >># HG3/HB3 24 >> 467 2.035 2.035 0 U 7.249e+05 0.00e+00 - 0 108 108 0 >># HG3/HG3 24 >> 468 2.206 8.283 0 U 3.979e+02 0.00e+00 - 0 23 22 0 >># HG/H Q3 >> 470 2.206 4.193 0 U 8.204e+02 0.00e+00 - 0 23 21 0 >># HG/HA Q3 >> 471 2.206 1.931 0 U 2.847e+03 0.00e+00 - 0 23 24 0 >># HG/HB2 Q3 >> 473 3.333 1.704 0 U 4.678e+02 0.00e+00 - 0 87 94 0 >># HD2/HG2 21 >> 474 3.333 1.941 0 U 5.655e+01 0.00e+00 - 0 87 90 0 >># HD2/HB3 21 >> 475 3.333 2.075 0 U 8.714e+01 0.00e+00 - 0 87 89 0 >># HD2/HB2 21 >> 476 3.333 1.465 0 U 1.511e+02 0.00e+00 - 0 87 95 0 >># HD2/HG3 21 >> 479 3.333 4.417 0 U 1.737e+02 0.00e+00 - 0 87 86 0 >># HD2/HA 21 >> 480 1.671 2.295 0 U 2.587e+02 0.00e+00 - 0 50 48 0 >># HG/HB2 12 >> 483 1.671 8.137 0 U 2.587e+01 0.00e+00 - 0 50 47 0 >># HG/H 12 >> 484 1.671 1.671 0 U 4.782e+06 0.00e+00 - 0 50 50 0 >># HG/HG 12 >> 485 4.464 1.928 0 U 1.572e+02 0.00e+00 - 0 8 11 0 >># HA/HB2 Q5 >> 486 4.464 3.481 0 U 3.444e+01 0.00e+00 - 0 8 98 0 >># HA Q5/HD P6 >> 487 4.464 1.804 0 U 2.669e+02 0.00e+00 - 0 8 12 0 >># HA/HB3 Q5 >> 488 4.464 2.234 0 U 4.377e+01 0.00e+00 - 0 8 10 0 >># HA/HG Q5 >> 489 4.464 8.344 0 U 5.575e+01 0.00e+00 - 0 8 9 0 >># HA/H Q5 >> 491 6.680 7.828 0 U 2.429e+02 0.00e+00 - 0 104 63 0 >># HE/H Y13 >> 492 6.680 2.933 0 U 1.065e+02 0.00e+00 - 0 104 64 0 >># HE/HB2 Y13 >> 493 6.680 4.392 0 U 3.477e+00 0.00e+00 - 0 104 62 0 >># HE/HA Y13 >> 494 6.680 2.848 0 U 1.559e+02 0.00e+00 - 0 104 65 0 >># HE/HB3 Y13 >> 495 6.680 6.985 0 U 1.576e+03 0.00e+00 - 0 104 102 0 >># HE/HD Y13 >> 497 4.222 7.819 0 U 1.266e+03 0.00e+00 - 0 81 63 0 >># HA P12/H Y13 >> 498 4.222 1.702 0 U 3.518e+02 0.00e+00 - 0 81 84 0 >># HA/HB3 P12 >> 499 4.222 2.034 0 U 2.591e+03 0.00e+00 - 0 81 83 0 >># HA/HB2 P12 >> 500 4.222 1.801 0 U 1.015e+03 0.00e+00 - 0 81 85 0 >># HA/HG P12 >> 502 4.222 3.566 0 U 3.696e+01 0.00e+00 - 0 81 82 0 >># HA/HD2 P12 >> 503 4.222 3.476 0 U 3.373e+01 0.00e+00 - 0 81 97 0 >># HA/HD3 P12 >> 504 3.566 1.702 0 U 3.996e+02 0.00e+00 - 0 82 84 0 >># HD2/HB3 P12 >> 505 3.566 2.034 0 U 2.509e+02 0.00e+00 - 0 82 83 0 >># HD2/HB2 P12 >> 506 3.566 1.801 0 U 9.706e+02 0.00e+00 - 0 82 85 0 >># HD2/HG P12 >> 507 3.566 4.222 0 U 1.084e+03 0.00e+00 - 0 82 81 0 >># HD2/HA P12 >> 510 2.302 1.667 0 U 1.183e+03 0.00e+00 - 0 44 45 0 >># HB/HG 11 >> 511 2.302 8.173 0 U 7.952e+01 0.00e+00 - 0 44 43 0 >># HB/H 11 >> 512 2.302 4.511 0 U 2.612e+02 0.00e+00 - 0 44 42 0 >># HB/HA 11 >> 513 2.302 2.302 0 U 1.818e+05 0.00e+00 - 0 44 44 0 >># HB/HB 11 >> 514 3.854 8.283 0 U 2.080e+03 0.00e+00 - 0 1 22 0 >># HA G2/H Q3 >> 515 3.854 8.587 0 U 1.093e+03 0.00e+00 - 0 1 2 0 >># HA/H G2 >> 517 1.846 2.173 0 U 7.061e+03 0.00e+00 - 0 114 113 0 >># HB2/HG 25 >> 518 1.846 4.321 0 U 2.243e+02 0.00e+00 - 0 114 111 0 >># HB2/HA 25 >> 519 1.846 8.060 0 U 1.484e+01 0.00e+00 - 0 114 112 0 >># HB2/H 25 >> 521 1.846 1.846 0 U 1.370e+04 0.00e+00 - 0 114 114 0 >># HB2/HB2 25 >> 522 3.006 4.424 0 U 1.547e+02 0.00e+00 - 0 57 55 0 >># HB2/HA 14 >> 525 3.006 8.038 0 U 5.640e+01 0.00e+00 - 0 57 56 0 >># HB2/H 14 >> 526 1.807 1.922 0 U 4.377e+05 0.00e+00 - 0 29 103 0 >># HB3/HB2 Q10 >> 527 1.807 2.194 0 U 3.744e+02 0.00e+00 - 0 29 28 0 >># HB3/HG3 Q10 >> 528 1.807 8.271 0 U 2.699e+02 0.00e+00 - 0 29 26 0 >># HB3/H Q10 >> 530 1.807 4.112 0 U 8.957e+02 0.00e+00 - 0 29 25 0 >># HB3/HA Q10 >> 531 1.807 1.807 0 U 6.990e+07 0.00e+00 - 0 29 29 0 >># HB3/HB3 Q10 >> 532 4.538 1.197 0 U 1.188e+02 0.00e+00 - 0 18 20 0 >># HA/HB 5 >> 533 4.538 4.538 0 U 3.070e+03 0.00e+00 - 0 18 18 0 >># HA/HA 5 >> 534 4.538 8.282 0 U 1.149e+02 0.00e+00 - 0 18 19 0 >># HA/H 5 >> 535 0.792 3.909 0 U 9.750e+02 0.00e+00 - 0 93 92 0 >># HD/HA L1 >> 536 0.792 1.579 0 U 7.634e+03 0.00e+00 - 0 93 91 0 >># HD/HB2 L1 >> 538 1.185 3.456 0 U 1.331e+03 0.00e+00 - 0 32 72 0 >># HB A7/HD3 P8 >> 539 1.185 8.228 0 U 4.104e+02 0.00e+00 - 0 32 31 0 >># HB/H A7 >> 540 1.185 4.431 0 U 2.553e+03 0.00e+00 - 0 32 30 0 >># HB/HA A7 >> 542 8.373 4.193 0 U 7.481e+02 0.00e+00 - 0 4 21 0 >># H Q4/HA Q3 >> 543 8.373 2.196 0 U 5.531e+02 0.00e+00 - 0 4 5 0 >># H/HG Q4 >> 544 8.373 1.824 0 U 4.847e+02 0.00e+00 - 0 4 7 0 >># H/HB3 Q4 >> 545 8.373 4.163 0 U 1.803e+03 0.00e+00 - 0 4 3 0 >># H/HA Q4 >> 547 8.373 1.910 0 U 3.799e+02 0.00e+00 - 0 4 6 0 >># H/HB2 Q4 >> 548 3.476 1.702 0 U 8.930e+02 0.00e+00 - 0 97 84 0 >># HD3/HB3 P12 >> 549 3.476 2.034 0 U 1.248e+02 0.00e+00 - 0 97 83 0 >># HD3/HB2 P12 >> 550 3.476 1.801 0 U 9.892e+02 0.00e+00 - 0 97 85 0 >># HD3/HG P12 >> 551 3.476 4.222 0 U 1.153e+03 0.00e+00 - 0 97 81 0 >># HD3/HA P12 >> 554 8.282 1.197 0 U 1.645e+02 0.00e+00 - 0 19 20 0 >># H/HB 5 >> 555 8.282 4.538 0 U 6.796e+01 0.00e+00 - 0 19 18 0 >># H/HA 5 >> 557 4.417 1.704 0 U 1.592e+02 0.00e+00 - 0 86 94 0 >># HA/HG2 21 >> 558 4.417 1.941 0 U 1.387e+02 0.00e+00 - 0 86 90 0 >># HA/HB3 21 >> 559 4.417 2.075 0 U 1.148e+02 0.00e+00 - 0 86 89 0 >># HA/HB2 21 >> 560 4.417 1.465 0 U 4.746e+00 0.00e+00 - 0 86 95 0 >># HA/HG3 21 >> 561 4.417 3.279 0 U 7.001e+01 0.00e+00 - 0 86 88 0 >># HA/HD3 21 >> 562 4.417 3.333 0 U 6.591e+01 0.00e+00 - 0 86 87 0 >># HA/HD2 21 >> 564 1.910 2.196 0 U 3.349e+03 0.00e+00 - 0 6 5 0 >># HB2/HG Q4 >> 565 1.910 1.824 0 U 8.364e+03 0.00e+00 - 0 6 7 0 >># HB2/HB3 Q4 >> 566 1.910 4.163 0 U 1.837e+03 0.00e+00 - 0 6 3 0 >># HB2/HA Q4 >> 567 1.910 8.373 0 U 1.783e+02 0.00e+00 - 0 6 4 0 >># HB2/H Q4 >> 569 3.477 4.527 0 U 2.268e+03 0.00e+00 - 0 77 70 0 >># HD3 P9/HA P8 >> 570 3.477 2.131 0 U 2.641e+02 0.00e+00 - 0 77 78 0 >># HD3/HB2 P9 >> 571 3.477 1.853 0 U 1.766e+03 0.00e+00 - 0 77 80 0 >># HD3/HG P9 >> 572 3.477 4.246 0 U 1.423e+03 0.00e+00 - 0 77 75 0 >># HD3/HA P9 >> 573 3.477 1.754 0 U 1.570e+03 0.00e+00 - 0 77 79 0 >># HD3/HB3 P9 >> 574 3.477 3.477 0 U 1.520e+06 0.00e+00 - 0 77 77 0 >># HD3/HD3 P9 >> 575 3.477 3.641 0 U 6.288e+03 0.00e+00 - 0 77 76 0 >># HD3/HD2 P9 >> 576 3.641 4.527 0 U 2.674e+03 0.00e+00 - 0 76 70 0 >># HD2 P9/HA P8 >> 577 3.641 2.131 0 U 3.083e+02 0.00e+00 - 0 76 78 0 >># HD2/HB2 P9 >> 578 3.641 1.853 0 U 2.612e+03 0.00e+00 - 0 76 80 0 >># HD2/HG P9 >> 579 3.641 4.246 0 U 1.305e+03 0.00e+00 - 0 76 75 0 >># HD2/HA P9 >> 580 3.641 1.754 0 U 6.014e+02 0.00e+00 - 0 76 79 0 >># HD2/HB3 P9 >> 581 3.641 3.477 0 U 3.333e+03 0.00e+00 - 0 76 77 0 >># HD2/HD3 P9 >> 583 8.038 4.424 0 U 2.413e+01 0.00e+00 - 0 56 55 0 >># H/HA 14 >> 584 8.038 2.892 0 U 6.282e+01 0.00e+00 - 0 56 58 0 >># H/HB3 14 >> 585 8.038 3.006 0 U 2.138e+01 0.00e+00 - 0 56 57 0 >># H/HB2 14 >> 587 1.924 1.804 0 U 9.203e+05 0.00e+00 - 0 17 16 0 >># HB3/HG 4 >> 588 1.924 2.302 0 U 4.144e+02 0.00e+00 - 0 17 15 0 >># HB3/HB2 4 >> 589 1.924 4.190 0 U 7.324e+02 0.00e+00 - 0 17 13 0 >># HB3/HA 4 >> 590 1.924 8.328 0 U 9.796e+01 0.00e+00 - 0 17 14 0 >># HB3/H 4 >> 592 2.176 1.726 0 U 7.864e+03 0.00e+00 - 0 35 37 0 >># HG/HB Q11 >> 593 2.176 8.236 0 U 8.138e+01 0.00e+00 - 0 35 34 0 >># HG/H Q11 >> 594 2.176 4.540 0 U 7.768e+02 0.00e+00 - 0 35 117 0 >># HG/HA Q11 >> 596 2.187 4.527 0 U 1.112e+03 0.00e+00 - 0 73 70 0 >># HB2/HA P8 >> 598 2.187 3.456 0 U 7.718e+02 0.00e+00 - 0 73 72 0 >># HB2/HD3 P8 >> 599 2.187 1.880 0 U 1.551e+03 0.00e+00 - 0 73 74 0 >># HB2/HG P8 >> 600 2.187 3.662 0 U 5.142e+02 0.00e+00 - 0 73 71 0 >># HB2/HD2 P8 >> 601 2.187 2.187 0 U 1.438e+06 0.00e+00 - 0 73 73 0 >># HB2/HB2 P8 >>; >> >> 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 . folded 6000 Hz . . . 4.76 . . 34343 1 >> >> stop_ >> >>save_ >> ; save_