data_30350 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution NMR Structure of Unbound P18-I10 ; _BMRB_accession_number 30350 _BMRB_flat_file_name bmr30350.str _Entry_type original _Submission_date 2017-10-10 _Accession_date 2017-10-10 _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 Flores-Solis D. . . 2 McShan A. . . 3 Sgourakis N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 35 "13C chemical shifts" 30 "15N chemical shifts" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-11-02 update BMRB 'update entry citation' 2018-07-19 original author 'original release' stop_ _Original_release_date 2017-11-10 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Peptide exchange on MHC-I by TAPBPR is driven by negative allosteric release cycle. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29988068 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 McShan A. . . 2 Natarajan K. . . 3 Flores-Solis D. . . 4 Kumirov V. . . 5 Jiang J. . . 6 Badstubner M. . . 7 Marguiles D. . . 8 Sgourakis N. . . stop_ _Journal_abbreviation 'Nat. Chem. Biol.' _Journal_volume 14 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 811 _Page_last 820 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE _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 1075.265 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 10 _Mol_residue_sequence ; RGPGRAFVTI ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 GLY 3 PRO 4 GLY 5 ARG 6 ALA 7 PHE 8 VAL 9 THR 10 ILE 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 HIV-1 11676 Viruses . Lentivirus HIV-1 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 'recombinant technology' . Escherichia coli BL21 pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details '1.0 mM ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.0 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type 'lyophilized powder' _Details '1.00 mM [U-99% 13C; U-99% 15N] ARG-GLY-PRO-GLY-ARG-ALA-PHE-VAL-THR-ILE, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.00 mM '[U-99% 13C; U-99% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _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_2 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . 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 AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _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_2 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.05 . mM pH 7.2 0.05 pH pressure 1 . atm temperature 277 0.1 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 DSS C 13 'methyl protons' ppm 0.000 external indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 external indirect . . . 0.10132912 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 NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 $sample_2 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 ARG HA H 3.977 0.020 . 2 1 1 ARG HB2 H 1.885 0.020 . 3 1 1 ARG HB3 H 1.880 0.020 . 4 1 1 ARG CA C 55.776 0.300 . 5 1 1 ARG CB C 31.166 0.300 . 6 1 1 ARG CG C 26.216 0.300 . 7 1 1 ARG CD C 43.117 0.300 . 8 2 2 GLY H H 8.729 0.020 . 9 2 2 GLY HA2 H 4.189 0.020 . 10 2 2 GLY HA3 H 4.057 0.020 . 11 2 2 GLY CA C 44.463 0.300 . 12 2 2 GLY N N 110.746 0.300 . 13 3 3 PRO HA H 4.412 0.020 . 14 3 3 PRO HG2 H 1.984 0.020 . 15 3 3 PRO HG3 H 1.954 0.020 . 16 3 3 PRO HD2 H 3.608 0.020 . 17 3 3 PRO HD3 H 3.585 0.020 . 18 3 3 PRO CA C 63.332 0.300 . 19 3 3 PRO CB C 32.318 0.300 . 20 3 3 PRO CG C 27.019 0.300 . 21 3 3 PRO CD C 49.732 0.300 . 22 4 4 GLY H H 8.587 0.020 . 23 4 4 GLY CA C 44.965 0.300 . 24 4 4 GLY N N 109.593 0.300 . 25 5 5 ARG H H 8.323 0.020 . 26 5 5 ARG HA H 4.249 0.020 . 27 5 5 ARG HB2 H 1.741 0.020 . 28 5 5 ARG HB3 H 1.652 0.020 . 29 5 5 ARG HE H 7.193 0.020 . 30 5 5 ARG CA C 55.754 0.300 . 31 5 5 ARG CB C 30.983 0.300 . 32 5 5 ARG CG C 26.888 0.300 . 33 5 5 ARG CD C 43.171 0.300 . 34 5 5 ARG N N 120.975 0.300 . 35 6 6 ALA H H 8.440 0.020 . 36 6 6 ALA HA H 4.209 0.020 . 37 6 6 ALA CA C 52.342 0.300 . 38 6 6 ALA CB C 19.234 0.300 . 39 6 6 ALA N N 125.551 0.300 . 40 7 7 PHE H H 8.299 0.020 . 41 7 7 PHE HA H 4.552 0.020 . 42 7 7 PHE HB2 H 2.981 0.020 . 43 7 7 PHE HB3 H 3.042 0.020 . 44 7 7 PHE HZ H 7.239 0.020 . 45 7 7 PHE CA C 57.662 0.300 . 46 7 7 PHE CB C 39.645 0.300 . 47 7 7 PHE N N 120.167 0.300 . 48 8 8 VAL H H 8.103 0.020 . 49 8 8 VAL HA H 4.099 0.020 . 50 8 8 VAL HB H 1.937 0.020 . 51 8 8 VAL CA C 61.927 0.300 . 52 8 8 VAL CB C 32.348 0.300 . 53 8 8 VAL CG1 C 20.600 0.300 . 54 8 8 VAL CG2 C 21.083 0.300 . 55 8 8 VAL N N 123.205 0.300 . 56 9 9 THR H H 8.367 0.020 . 57 9 9 THR HA H 4.278 0.020 . 58 9 9 THR HB H 4.109 0.020 . 59 9 9 THR CA C 61.927 0.300 . 60 9 9 THR CB C 69.907 0.300 . 61 9 9 THR CG2 C 21.536 0.300 . 62 9 9 THR N N 120.206 0.300 . 63 10 10 ILE H H 7.919 0.020 . 64 10 10 ILE HA H 4.018 0.020 . 65 10 10 ILE HB H 1.779 0.020 . 66 10 10 ILE HG12 H 1.370 0.020 . 67 10 10 ILE HG13 H 1.100 0.020 . 68 10 10 ILE CA C 62.835 0.300 . 69 10 10 ILE CB C 39.494 0.300 . 70 10 10 ILE CG1 C 27.294 0.300 . 71 10 10 ILE CG2 C 17.976 0.300 . 72 10 10 ILE CD1 C 13.490 0.300 . 73 10 10 ILE N N 128.588 0.300 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N HN stop_ _Sample_label $sample_2 _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 30350 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _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-15N HSQC' >> _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 >># FORMAT xeasy2D >># INAME 1 H >># INAME 2 N >># CYANAFORMAT HN >> 1 8.587 109.593 4 U 6.007E+06 0.000E+00 - 0 0 0 >> 2 8.729 110.746 4 U 5.700E+05 0.000E+00 - 0 0 0 >> 3 8.299 120.167 4 U 9.582E+06 0.000E+00 - 0 0 0 >> 4 7.919 128.588 4 U 8.966E+06 0.000E+00 - 0 0 0 >> 5 7.193 117.283 4 U 1.026E+06 0.000E+00 - 0 0 0 >> 6 8.323 120.975 4 U 7.282E+06 0.000E+00 - 0 0 0 >> 7 8.367 120.206 4 U 9.479E+06 0.000E+00 - 0 0 0 >> 8 8.440 125.551 4 U 8.645E+06 0.000E+00 - 0 0 0 >> 9 8.103 123.205 4 U 9.376E+06 0.000E+00 - 0 0 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 HN . . 3300.701 ppm . . . 599.749 . . 30350 1 >> 2 . . N 15 HN . folded 2000.000 Hz . . . 60.779 . . 30350 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-13C HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H-aliphatic 2 C C-aliphatic stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30350 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' >> _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 >># FORMAT xeasy2D >># INAME 1 H >># INAME 2 C >># CYANAFORMAT HC >> 1 4.189 44.463 4 U 1.073E+05 0.000E+00 - 0 0 0 >> 2 4.109 69.907 4 U 3.006E+05 0.000E+00 - 0 0 0 >> 3 1.537 26.888 4 U 3.166E+05 0.000E+00 - 0 0 0 >> 4 0.844 17.976 4 U 1.498E+06 0.000E+00 - 0 0 0 >> 5 4.552 57.662 4 U 2.721E+05 0.000E+00 - 0 0 0 >> 6 1.885 31.166 4 U 4.036E+05 0.000E+00 - 0 0 0 >> 7 4.018 62.835 4 U 1.971E+05 0.000E+00 - 0 0 0 >> 8 3.585 49.732 4 U 1.121E+05 0.000E+00 - 0 0 0 >> 9 4.412 63.332 4 U 2.805E+05 0.000E+00 - 0 0 0 >> 10 1.741 30.983 4 U 1.734E+05 0.000E+00 - 0 0 0 >> 11 3.977 55.776 4 U 2.641E+05 0.000E+00 - 0 0 0 >> 12 1.100 27.294 4 U 1.739E+05 0.000E+00 - 0 0 0 >> 13 3.042 39.645 4 U 2.057E+05 0.000E+00 - 0 0 0 >> 14 3.168 43.117 4 U 6.629E+05 0.000E+00 - 0 0 0 >> 15 3.608 49.732 4 U 3.118E+05 0.000E+00 - 0 0 0 >> 16 4.249 55.754 4 U 3.199E+05 0.000E+00 - 0 0 0 >> 17 1.252 19.234 4 U 1.154E+06 0.000E+00 - 0 0 0 >> 18 4.278 61.927 4 U 3.623E+05 0.000E+00 - 0 0 0 >> 19 1.954 27.019 4 U 3.224E+04 0.000E+00 - 0 0 0 >> 20 2.228 32.318 4 U 1.703E+05 0.000E+00 - 0 0 0 >> 21 3.122 43.171 4 U 4.887E+05 0.000E+00 - 0 0 0 >> 22 2.981 39.645 4 U 1.982E+05 0.000E+00 - 0 0 0 >> 23 1.166 21.536 4 U 1.287E+06 0.000E+00 - 0 0 0 >> 24 1.984 27.019 4 U 3.991E+05 0.000E+00 - 0 0 0 >> 25 1.652 30.983 4 U 1.800E+05 0.000E+00 - 0 0 0 >> 26 1.370 27.294 4 U 2.021E+05 0.000E+00 - 0 0 0 >> 27 4.209 52.342 4 U 3.042E+05 0.000E+00 - 0 0 0 >> 28 1.937 32.348 4 U 1.683E+05 0.000E+00 - 0 0 0 >> 29 4.099 61.927 4 U 2.764E+05 0.000E+00 - 0 0 0 >> 30 1.880 31.166 4 U 7.112E+05 0.000E+00 - 0 0 0 >> 31 4.057 44.463 4 U 1.412E+05 0.000E+00 - 0 0 0 >> 32 3.901 44.965 4 U 4.186E+05 0.000E+00 - 0 0 0 >> 33 0.818 13.490 4 U 1.072E+06 0.000E+00 - 0 0 0 >> 34 1.779 39.494 4 U 2.568E+05 0.000E+00 - 0 0 0 >> 35 1.645 26.216 4 U 2.420E+05 0.000E+00 - 0 0 0 >> 36 0.860 20.600 4 U 1.406E+06 0.000E+00 - 0 0 0 >> 37 0.860 21.083 4 U 1.181E+05 0.000E+00 - 0 0 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-aliphatic . . 8600.301 Hz . . . 599.749 . . 30350 2 >> 2 . . C 13 C-aliphatic . . 21116.518 Hz . . . 150.811 . . 30350 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details NMRFAM-SPARKY _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_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 30350 >> _Spectral_peak_list.ID 3 >> _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 1 >> _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 NMRFAM-SPARKY >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># FORMAT xeasy2D >># INAME 1 h >># INAME 2 H >># CYANAFORMAT hH >> 1 4.189 4.189 3 U 8.948E+08 0.000E+00 - 0 53 53 #SUP 1.00 >> 2 4.189 8.729 3 U 4.105E+06 0.000E+00 - 0 53 52 #QU 1.000 #SUP 1.00 >> 3 4.189 3.608 3 U 1.398E+07 0.000E+00 - 0 53 51 #QU 1.000 #SUP 1.00 >> 4 4.189 4.057 3 U 9.380E+08 0.000E+00 - 0 53 54 #QU 1.000 #SUP 1.00 >> 5 4.109 4.109 3 U 6.997E+09 0.000E+00 - 0 9 9 #VC 0.36124 #QU 0.566 #SUP 1.00 >> 55 55 #VC 0.63876 #SUP 1.00 >> 6 4.109 4.278 3 U 6.797E+07 0.000E+00 - 0 55 11 #QU 1.000 #SUP 1.00 >> 7 4.109 7.919 3 U 3.887E+07 0.000E+00 - 0 9 12 #QU 0.779 #SUP 0.78 >> 8 4.109 1.166 3 U 7.981E+08 0.000E+00 - 0 55 31 #QU 1.000 #SUP 1.00 >> 9 4.109 8.367 3 U 1.300E+08 0.000E+00 - 0 55 10 #QU 0.967 #SUP 0.97 >> 10 8.587 8.587 3 U 5.999E+09 0.000E+00 - 0 22 22 #SUP 1.00 >> 11 8.587 4.412 3 U 2.329E+08 0.000E+00 - 0 22 20 #QU 1.000 #SUP 1.00 >> 12 8.587 3.608 3 U 1.570E+07 0.000E+00 - 0 22 51 #QU 0.997 #SUP 1.00 >> 13 8.587 1.954 3 U 1.389E+07 0.000E+00 - 0 22 25 #QU 0.995 #SUP 1.00 >> 14 8.587 2.228 3 U 1.183E+07 0.000E+00 - 0 22 26 #QU 1.000 #SUP 1.00 >> 15 8.587 8.323 3 U 3.945E+07 0.000E+00 - 0 22 16 #QU 0.793 #SUP 0.79 >> 16 8.587 1.984 3 U 1.642E+07 0.000E+00 - 0 22 24 #QU 0.998 #SUP 1.00 >> 17 8.587 3.901 3 U 8.486E+07 0.000E+00 - 0 22 23 #QU 1.000 #SUP 1.00 >> 18 1.537 1.537 3 U 3.519E+09 0.000E+00 - 0 34 34 #SUP 1.00 >> 19 1.537 1.741 3 U 1.870E+08 0.000E+00 - 0 34 33 #QU 1.000 #SUP 1.00 >> 20 1.537 4.249 3 U 4.540E+07 0.000E+00 - 0 34 17 #QU 1.000 #SUP 1.00 >> 21 1.537 3.122 3 U 1.185E+08 0.000E+00 - 0 34 39 #QU 1.000 #SUP 1.00 >> 22 1.537 7.193 3 U 5.210E+06 0.000E+00 - 0 34 44 #QU 1.000 #SUP 1.00 >> 23 1.537 8.323 3 U 3.959E+07 0.000E+00 - 0 34 16 #QU 0.950 #SUP 0.95 >> 24 1.537 1.652 3 U 2.254E+08 0.000E+00 - 0 34 38 #QU 1.000 #SUP 1.00 >> 25 1.537 8.440 3 U 2.833E+07 0.000E+00 - 0 34 14 #QU 0.997 #SUP 1.00 >> 26 7.177 7.177 3 U 1.329E+10 0.000E+00 - 0 44 44 #VC 0.18859 #QU 0.232 #SUP 1.00 >> 5 5 #VC 0.81141 #SUP 1.00 >> 27 7.177 0.844 3 U 1.641E+07 0.000E+00 - 0 5 41 #QU 0.983 #SUP 0.98 >> 28 7.177 4.552 3 U 6.320E+07 0.000E+00 - 0 5 2 #QU 1.000 #SUP 1.00 >> 29 7.177 8.299 3 U 3.445E+07 0.000E+00 - 0 5 1 #QU 1.000 #SUP 1.00 >> 30 7.177 3.042 3 U 1.005E+08 0.000E+00 - 0 5 4 #QU 1.000 #SUP 1.00 >> 31 7.177 1.252 3 U 1.047E+07 0.000E+00 - 0 44 32 #VC 0.35693 #QU 0.527 #SUP 0.96 >> 5 32 #VC 0.64307 #QU 0.913 #SUP 0.96 >> 32 7.177 4.278 4 U 2.359E+07 0.000E+00 - 0 0 0 >> 33 7.177 2.981 3 U 9.392E+07 0.000E+00 - 0 5 3 #QU 1.000 #SUP 1.00 >> 34 7.177 7.239 3 U 3.817E+07 0.000E+00 - 0 5 7 #QU 1.000 #SUP 1.00 >> 35 7.177 7.293 3 U 2.638E+09 0.000E+00 - 0 5 6 #QU 1.000 #SUP 1.00 >> 36 7.177 0.818 3 U 7.187E+06 0.000E+00 - 0 5 37 #QU 0.999 #SUP 1.00 >> 37 7.177 8.103 3 U 2.065E+07 0.000E+00 - 0 5 8 #QU 1.000 #SUP 1.00 >> 38 0.844 7.177 3 U 2.946E+06 0.000E+00 - 0 29 5 #VC 0.34525 #QU 0.527 #SUP 1.00 >> 41 5 #VC 0.65475 #QU 1.000 #SUP 1.00 >> 39 0.844 0.844 3 U 5.872E+10 0.000E+00 - 0 29 29 #VC 0.18859 #QU 0.232 #SUP 1.00 >> 41 41 #VC 0.81141 #SUP 1.00 >> 40 0.844 4.018 3 U 6.757E+07 0.000E+00 - 0 41 13 #QU 1.000 #SUP 1.00 >> 41 0.844 1.100 3 U 2.390E+07 0.000E+00 - 0 41 40 #QU 1.000 #SUP 1.00 >> 42 0.844 7.919 3 U 3.550E+07 0.000E+00 - 0 41 12 #QU 0.999 #SUP 1.00 >> 43 0.844 8.367 3 U 4.786E+07 0.000E+00 - 0 29 10 #VC 0.60105 #QU 0.527 #SUP 0.64 >> 41 10 #VC 0.39895 #QU 0.229 #SUP 0.64 >> 44 0.844 1.370 3 U 4.277E+07 0.000E+00 - 0 41 43 #QU 1.000 #SUP 1.00 >> 45 0.844 7.293 3 U 3.242E+06 0.000E+00 - 0 41 6 #QU 1.000 #SUP 1.00 >> 46 0.844 0.818 3 U 2.313E+09 0.000E+00 - 0 41 37 #QU 1.000 #SUP 1.00 >> 47 0.844 1.779 3 U 2.110E+08 0.000E+00 - 0 41 42 #QU 1.000 #SUP 1.00 >> 48 4.552 7.177 3 U 1.544E+08 0.000E+00 - 0 2 5 #QU 0.966 #SUP 0.97 >> 49 4.552 4.552 3 U 9.693E+07 0.000E+00 - 0 2 2 #SUP 1.00 >> 50 4.552 8.299 3 U 3.126E+06 0.000E+00 - 0 2 1 #QU 1.000 #SUP 1.00 >> 51 4.552 3.042 3 U 1.023E+07 0.000E+00 - 0 2 4 #QU 1.000 #SUP 1.00 >> 52 4.552 2.981 3 U 5.725E+06 0.000E+00 - 0 2 3 #QU 1.000 #SUP 1.00 >> 53 4.552 7.239 4 U 5.203E+07 0.000E+00 - 0 0 0 >> 54 4.552 7.293 4 U 8.643E+07 0.000E+00 - 0 0 0 >> 55 4.552 1.937 3 U 1.323E+07 0.000E+00 - 0 2 30 #QU 1.000 #SUP 1.00 >> 56 4.552 0.860 3 U 5.796E+07 0.000E+00 - 0 2 41 #QU 0.280 #SUP 0.28 >> 57 4.552 8.103 3 U 2.066E+07 0.000E+00 - 0 2 8 #QU 1.000 #SUP 1.00 >> 58 1.885 1.885 3 U 2.922E+09 0.000E+00 - 0 46 46 #VC 0.53556 #SUP 1.00 >> 48 48 #VC 0.46444 #QU 0.867 #SUP 1.00 >> 59 1.885 3.977 3 U 9.618E+06 0.000E+00 - 0 46 92 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 48 92 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 60 1.885 3.168 3 U 1.182E+07 0.000E+00 - 0 46 45 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 48 45 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 61 1.885 1.880 3 U 1.251E+09 0.000E+00 - 0 46 46 #VC 0.49563 #QU 0.923 #SUP 1.00 >> 48 48 #VC 0.50437 #QU 0.939 #SUP 1.00 >> 62 1.885 1.645 3 U 2.567E+06 0.000E+00 - 0 46 47 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 48 47 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 63 4.018 0.844 3 U 6.484E+06 0.000E+00 - 0 13 41 #QU 1.000 #SUP 1.00 >> 64 4.018 4.018 3 U 1.184E+10 0.000E+00 - 0 13 13 #SUP 1.00 >> 65 4.018 1.100 3 U 1.125E+07 0.000E+00 - 0 13 40 #QU 1.000 #SUP 1.00 >> 66 4.018 7.919 3 U 1.709E+08 0.000E+00 - 0 13 12 #QU 1.000 #SUP 1.00 >> 67 4.018 1.370 3 U 3.296E+06 0.000E+00 - 0 13 43 #QU 1.000 #SUP 1.00 >> 68 4.018 0.818 3 U 1.759E+07 0.000E+00 - 0 13 37 #QU 1.000 #SUP 1.00 >> 69 4.018 1.779 3 U 4.534E+07 0.000E+00 - 0 13 42 #QU 1.000 #SUP 1.00 >> 70 3.585 3.585 3 U 3.665E+09 0.000E+00 - 0 28 28 #SUP 1.00 >> 71 3.585 4.412 3 U 2.871E+07 0.000E+00 - 0 28 20 #QU 1.000 #SUP 1.00 >> 72 3.585 3.608 3 U 2.055E+09 0.000E+00 - 0 28 51 #QU 1.000 #SUP 1.00 >> 73 3.585 1.954 3 U 4.345E+07 0.000E+00 - 0 28 25 #QU 1.000 #SUP 1.00 >> 74 3.585 2.228 3 U 2.064E+07 0.000E+00 - 0 28 26 #QU 1.000 #SUP 1.00 >> 75 3.585 1.984 3 U 2.127E+08 0.000E+00 - 0 28 24 #QU 1.000 #SUP 1.00 >> 76 8.729 4.189 3 U 3.261E+05 0.000E+00 - 0 52 53 #QU 1.000 #SUP 1.00 >> 77 8.729 8.729 3 U 3.242E+08 0.000E+00 - 0 52 52 #SUP 1.00 >> 78 8.729 4.057 3 U 1.341E+06 0.000E+00 - 0 52 54 #QU 1.000 #SUP 1.00 >> 79 8.299 7.177 3 U 2.472E+07 0.000E+00 - 0 1 5 #QU 1.000 #SUP 1.00 >> 80 8.299 4.552 3 U 9.651E+07 0.000E+00 - 0 1 2 #QU 1.000 #SUP 1.00 >> 81 8.299 8.299 3 U 7.169E+09 0.000E+00 - 0 1 1 #SUP 1.00 >> 82 8.299 3.042 3 U 8.402E+07 0.000E+00 - 0 1 4 #QU 0.999 #SUP 1.00 >> 83 8.299 1.252 3 U 8.972E+07 0.000E+00 - 0 1 32 #QU 1.000 #SUP 1.00 >> 84 8.299 2.981 3 U 1.145E+08 0.000E+00 - 0 1 3 #QU 1.000 #SUP 1.00 >> 85 8.299 7.239 3 U 1.887E+06 0.000E+00 - 0 1 7 #QU 1.000 #SUP 1.00 >> 86 8.299 7.293 3 U 2.494E+06 0.000E+00 - 0 1 6 #QU 1.000 #SUP 1.00 >> 87 8.299 4.209 3 U 4.136E+08 0.000E+00 - 0 1 15 #QU 0.914 #SUP 0.91 >> 88 8.299 8.440 3 U 6.118E+07 0.000E+00 - 0 1 14 #QU 0.999 #SUP 1.00 >> 89 8.299 0.860 3 U 1.268E+07 0.000E+00 - 0 1 29 #VC 0.69407 #QU 0.997 #SUP 1.00 >> 1 41 #VC 0.30593 #QU 0.424 #SUP 1.00 >> 90 8.299 8.103 3 U 6.978E+07 0.000E+00 - 0 1 8 #QU 1.000 #SUP 1.00 >> 91 4.412 8.587 3 U 6.942E+07 0.000E+00 - 0 20 22 #QU 1.000 #SUP 1.00 >> 92 4.412 3.585 3 U 3.630E+07 0.000E+00 - 0 20 28 #QU 1.000 #SUP 1.00 >> 93 4.412 4.412 3 U 1.931E+09 0.000E+00 - 0 20 20 #SUP 1.00 >> 94 4.412 3.608 3 U 4.095E+07 0.000E+00 - 0 20 51 #QU 1.000 #SUP 1.00 >> 95 4.412 1.954 3 U 1.958E+07 0.000E+00 - 0 20 25 #QU 1.000 #SUP 1.00 >> 96 4.412 2.228 3 U 7.090E+07 0.000E+00 - 0 20 26 #QU 1.000 #SUP 1.00 >> 97 4.412 1.984 3 U 3.012E+07 0.000E+00 - 0 20 24 #QU 1.000 #SUP 1.00 >> 98 4.412 3.901 4 U 2.366E+08 0.000E+00 - 0 0 0 >> 99 1.741 1.537 3 U 9.987E+07 0.000E+00 - 0 33 34 #QU 1.000 #SUP 1.00 >> 100 1.741 1.741 3 U 2.073E+09 0.000E+00 - 0 33 33 #SUP 1.00 >> 101 1.741 4.249 3 U 8.282E+07 0.000E+00 - 0 33 17 #QU 1.000 #SUP 1.00 >> 102 1.741 3.122 3 U 4.479E+07 0.000E+00 - 0 33 39 #QU 1.000 #SUP 1.00 >> 103 1.741 7.193 3 U 3.123E+06 0.000E+00 - 0 33 44 #QU 1.000 #SUP 1.00 >> 104 1.741 8.323 3 U 4.885E+07 0.000E+00 - 0 33 16 #QU 1.000 #SUP 1.00 >> 105 1.741 1.652 3 U 7.024E+08 0.000E+00 - 0 33 38 #QU 1.000 #SUP 1.00 >> 106 1.741 8.440 3 U 3.521E+07 0.000E+00 - 0 33 14 #QU 1.000 #SUP 1.00 >> 107 3.977 1.885 3 U 1.747E+06 0.000E+00 - 0 92 46 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 92 48 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 108 3.977 3.977 3 U 6.275E+08 0.000E+00 - 0 92 92 #SUP 1.00 >> 109 3.977 3.168 3 U 8.507E+06 0.000E+00 - 0 92 45 #QU 1.000 #SUP 1.00 >> 110 3.977 1.880 3 U 1.287E+06 0.000E+00 - 0 92 46 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 92 48 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 111 3.977 1.645 3 U 6.993E+06 0.000E+00 - 0 92 47 #QU 1.000 #SUP 1.00 >> 112 1.100 0.844 3 U 2.622E+08 0.000E+00 - 0 40 41 #QU 0.951 #SUP 0.95 >> 113 1.100 4.018 3 U 5.104E+06 0.000E+00 - 0 40 13 #QU 1.000 #SUP 1.00 >> 114 1.100 1.100 3 U 1.999E+09 0.000E+00 - 0 40 40 #SUP 1.00 >> 115 1.100 7.919 3 U 1.553E+07 0.000E+00 - 0 40 12 #QU 0.995 #SUP 0.99 >> 116 1.100 1.370 3 U 3.567E+08 0.000E+00 - 0 40 43 #QU 1.000 #SUP 1.00 >> 117 1.100 0.818 3 U 1.359E+08 0.000E+00 - 0 40 37 #QU 1.000 #SUP 1.00 >> 118 1.100 1.779 3 U 1.231E+07 0.000E+00 - 0 40 42 #QU 1.000 #SUP 1.00 >> 119 3.042 7.177 3 U 1.453E+08 0.000E+00 - 0 4 5 #QU 1.000 #SUP 1.00 >> 120 3.042 4.552 3 U 5.511E+07 0.000E+00 - 0 4 2 #QU 1.000 #SUP 1.00 >> 121 3.042 8.299 3 U 1.009E+08 0.000E+00 - 0 4 1 #QU 1.000 #SUP 1.00 >> 122 3.042 3.042 3 U 2.887E+09 0.000E+00 - 0 4 4 #SUP 1.00 >> 123 3.042 2.981 3 U 1.462E+09 0.000E+00 - 0 4 3 #QU 1.000 #SUP 1.00 >> 124 3.042 7.239 4 U 5.832E+06 0.000E+00 - 0 0 0 >> 125 3.042 7.293 3 U 8.936E+06 0.000E+00 - 0 4 6 #QU 1.000 #SUP 1.00 >> 126 3.042 8.103 3 U 3.965E+07 0.000E+00 - 0 4 8 #QU 1.000 #SUP 1.00 >> 127 3.168 1.885 3 U 1.965E+07 0.000E+00 - 0 45 46 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 45 48 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 128 3.168 3.977 3 U 1.885E+06 0.000E+00 - 0 45 92 #QU 1.000 #SUP 1.00 >> 129 3.168 3.168 3 U 1.954E+10 0.000E+00 - 0 45 45 #SUP 1.00 >> 130 3.168 1.880 3 U 2.025E+07 0.000E+00 - 0 45 46 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 45 48 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 131 3.168 1.645 3 U 4.354E+07 0.000E+00 - 0 45 47 #QU 1.000 #SUP 1.00 >> 132 3.608 4.189 3 U 2.215E+07 0.000E+00 - 0 51 53 #QU 1.000 #SUP 1.00 >> 133 3.608 8.587 3 U 1.450E+07 0.000E+00 - 0 51 22 #QU 1.000 #SUP 1.00 >> 134 3.608 3.585 3 U 1.787E+09 0.000E+00 - 0 51 28 #QU 1.000 #SUP 1.00 >> 135 3.608 4.412 3 U 2.227E+07 0.000E+00 - 0 51 20 #QU 1.000 #SUP 1.00 >> 136 3.608 3.608 3 U 3.491E+09 0.000E+00 - 0 51 51 #SUP 1.00 >> 137 3.608 1.954 3 U 3.572E+06 0.000E+00 - 0 51 25 #QU 1.000 #SUP 1.00 >> 138 3.608 2.228 3 U 3.568E+06 0.000E+00 - 0 51 26 #QU 1.000 #SUP 1.00 >> 139 3.608 1.984 3 U 5.262E+07 0.000E+00 - 0 51 24 #QU 1.000 #SUP 1.00 >> 140 3.608 4.057 3 U 2.665E+07 0.000E+00 - 0 51 54 #QU 1.000 #SUP 1.00 >> 141 4.249 1.537 3 U 3.381E+07 0.000E+00 - 0 17 34 #QU 1.000 #SUP 1.00 >> 142 4.249 1.741 3 U 7.174E+07 0.000E+00 - 0 17 33 #QU 1.000 #SUP 1.00 >> 143 4.249 4.249 3 U 4.345E+09 0.000E+00 - 0 17 17 #SUP 1.00 >> 144 4.249 3.122 3 U 1.231E+07 0.000E+00 - 0 17 39 #QU 1.000 #SUP 1.00 >> 145 4.249 7.193 3 U 2.023E+06 0.000E+00 - 0 17 44 #QU 0.997 #SUP 1.00 >> 146 4.249 8.323 3 U 3.728E+07 0.000E+00 - 0 17 16 #QU 1.000 #SUP 1.00 >> 147 4.249 1.652 3 U 4.533E+06 0.000E+00 - 0 17 38 #QU 1.000 #SUP 1.00 >> 148 4.249 8.440 3 U 2.884E+08 0.000E+00 - 0 17 14 #QU 1.000 #SUP 1.00 >> 149 1.252 7.177 3 U 2.512E+07 0.000E+00 - 0 32 44 #QU 0.349 #SUP 0.35 >> 150 1.252 8.299 3 U 1.028E+08 0.000E+00 - 0 32 1 #QU 1.000 #SUP 1.00 >> 151 1.252 1.252 3 U 3.234E+10 0.000E+00 - 0 32 32 #SUP 1.00 >> 152 1.252 4.209 3 U 6.589E+08 0.000E+00 - 0 32 15 #QU 1.000 #SUP 1.00 >> 153 1.252 1.779 3 U 1.296E+07 0.000E+00 - 0 32 42 #QU 0.989 #SUP 0.99 >> 154 1.252 8.440 3 U 2.591E+08 0.000E+00 - 0 32 14 #QU 1.000 #SUP 1.00 >> 155 1.252 8.103 3 U 1.904E+07 0.000E+00 - 0 32 8 #QU 0.993 #SUP 0.99 >> 156 4.278 4.109 3 U 1.360E+08 0.000E+00 - 0 11 55 #QU 1.000 #SUP 1.00 >> 157 4.278 7.177 4 U 1.117E+08 0.000E+00 - 0 0 0 >> 158 4.278 4.278 3 U 6.791E+09 0.000E+00 - 0 11 11 #SUP 1.00 >> 159 4.278 7.919 3 U 3.207E+08 0.000E+00 - 0 11 12 #QU 1.000 #SUP 1.00 >> 160 4.278 7.239 4 U 3.131E+07 0.000E+00 - 0 0 0 >> 161 4.278 1.166 3 U 1.070E+08 0.000E+00 - 0 11 31 #QU 1.000 #SUP 1.00 >> 162 4.278 8.367 3 U 4.162E+08 0.000E+00 - 0 11 10 #QU 1.000 #SUP 1.00 >> 163 4.278 7.293 4 U 4.619E+07 0.000E+00 - 0 0 0 >> 164 7.919 4.109 3 U 5.091E+07 0.000E+00 - 0 12 9 #QU 0.693 #SUP 0.69 >> 165 7.919 0.844 3 U 1.646E+07 0.000E+00 - 0 12 29 #VC 0.30593 #QU 0.438 #SUP 1.00 >> 12 41 #VC 0.69407 #QU 1.000 #SUP 1.00 >> 166 7.919 4.018 3 U 2.003E+08 0.000E+00 - 0 12 13 #QU 1.000 #SUP 1.00 >> 167 7.919 1.100 3 U 1.112E+07 0.000E+00 - 0 12 40 #QU 1.000 #SUP 1.00 >> 168 7.919 4.278 3 U 2.205E+08 0.000E+00 - 0 12 11 #QU 0.934 #SUP 0.93 >> 169 7.919 7.919 3 U 4.339E+09 0.000E+00 - 0 12 12 #SUP 1.00 >> 170 7.919 1.166 3 U 1.405E+07 0.000E+00 - 0 12 31 #QU 1.000 #SUP 1.00 >> 171 7.919 8.367 3 U 3.150E+07 0.000E+00 - 0 12 10 #QU 1.000 #SUP 1.00 >> 172 7.919 1.370 3 U 6.754E+06 0.000E+00 - 0 12 43 #QU 1.000 #SUP 1.00 >> 173 7.919 0.818 3 U 8.099E+05 0.000E+00 - 0 12 37 #QU 1.000 #SUP 1.00 >> 174 7.919 1.779 3 U 2.854E+07 0.000E+00 - 0 12 42 #QU 1.000 #SUP 1.00 >> 175 1.954 8.587 3 U 1.078E+07 0.000E+00 - 0 25 22 #QU 1.000 #SUP 1.00 >> 176 1.954 3.585 3 U 2.483E+07 0.000E+00 - 0 25 28 #QU 1.000 #SUP 1.00 >> 177 1.954 4.412 3 U 3.468E+07 0.000E+00 - 0 25 20 #QU 1.000 #SUP 1.00 >> 178 1.954 3.608 3 U 5.948E+07 0.000E+00 - 0 25 51 #QU 1.000 #SUP 1.00 >> 179 1.954 1.954 3 U 1.573E+09 0.000E+00 - 0 25 25 #SUP 1.00 >> 180 1.954 2.228 3 U 4.384E+07 0.000E+00 - 0 25 26 #QU 1.000 #SUP 1.00 >> 181 1.954 1.984 3 U 1.385E+09 0.000E+00 - 0 25 24 #QU 1.000 #SUP 1.00 >> 182 2.228 8.587 3 U 9.109E+06 0.000E+00 - 0 26 22 #QU 1.000 #SUP 1.00 >> 183 2.228 3.585 3 U 2.493E+07 0.000E+00 - 0 26 28 #QU 1.000 #SUP 1.00 >> 184 2.228 4.412 3 U 8.038E+07 0.000E+00 - 0 26 20 #QU 1.000 #SUP 1.00 >> 185 2.228 3.608 3 U 1.473E+05 0.000E+00 - 0 26 51 #QU 1.000 #SUP 1.00 >> 186 2.228 1.954 3 U 1.085E+08 0.000E+00 - 0 26 25 #QU 1.000 #SUP 1.00 >> 187 2.228 2.228 3 U 2.643E+09 0.000E+00 - 0 26 26 #SUP 1.00 >> 188 2.228 1.984 3 U 1.118E+08 0.000E+00 - 0 26 24 #QU 1.000 #SUP 1.00 >> 189 3.122 1.537 3 U 1.346E+08 0.000E+00 - 0 39 34 #QU 1.000 #SUP 1.00 >> 190 3.122 1.741 3 U 4.873E+07 0.000E+00 - 0 39 33 #QU 1.000 #SUP 1.00 >> 191 3.122 4.249 3 U 5.664E+06 0.000E+00 - 0 39 17 #QU 1.000 #SUP 1.00 >> 192 3.122 3.122 3 U 1.614E+10 0.000E+00 - 0 39 39 #SUP 1.00 >> 193 3.122 7.193 3 U 1.983E+07 0.000E+00 - 0 39 44 #QU 1.000 #SUP 1.00 >> 194 3.122 8.323 3 U 7.053E+06 0.000E+00 - 0 39 16 #QU 1.000 #SUP 1.00 >> 195 3.122 1.652 3 U 4.356E+07 0.000E+00 - 0 39 38 #QU 1.000 #SUP 1.00 >> 196 2.981 7.177 3 U 1.288E+08 0.000E+00 - 0 3 5 #QU 1.000 #SUP 1.00 >> 197 2.981 4.552 3 U 7.149E+07 0.000E+00 - 0 3 2 #QU 1.000 #SUP 1.00 >> 198 2.981 8.299 3 U 1.130E+08 0.000E+00 - 0 3 1 #QU 1.000 #SUP 1.00 >> 199 2.981 3.042 3 U 1.216E+09 0.000E+00 - 0 3 4 #QU 1.000 #SUP 1.00 >> 200 2.981 2.981 3 U 2.776E+09 0.000E+00 - 0 3 3 #SUP 1.00 >> 201 2.981 7.239 4 U 6.077E+06 0.000E+00 - 0 0 0 >> 202 2.981 7.293 3 U 7.043E+06 0.000E+00 - 0 3 6 #QU 1.000 #SUP 1.00 >> 203 2.981 0.860 3 U 1.059E+07 0.000E+00 - 0 3 29 #VC 0.69407 #QU 0.999 #SUP 1.00 >> 3 41 #VC 0.30593 #QU 0.435 #SUP 1.00 >> 204 2.981 8.103 3 U 3.315E+07 0.000E+00 - 0 3 8 #QU 1.000 #SUP 1.00 >> 205 7.193 1.537 3 U 5.214E+06 0.000E+00 - 0 44 34 #QU 1.000 #SUP 1.00 >> 206 7.193 1.741 3 U 3.474E+06 0.000E+00 - 0 44 33 #QU 1.000 #SUP 1.00 >> 207 7.193 4.249 3 U 1.725E+07 0.000E+00 - 0 44 17 #QU 0.922 #SUP 0.92 >> 208 7.193 3.122 3 U 2.209E+07 0.000E+00 - 0 44 39 #QU 1.000 #SUP 1.00 >> 209 7.193 7.193 3 U 1.717E+08 0.000E+00 - 0 44 44 #VC 0.81141 #SUP 1.00 >> 5 5 #VC 0.18859 #QU 0.232 #SUP 1.00 >> 210 7.193 8.323 3 U 3.498E+06 0.000E+00 - 0 44 16 #QU 1.000 #SUP 1.00 >> 211 7.193 1.652 3 U 4.063E+05 0.000E+00 - 0 44 38 #QU 1.000 #SUP 1.00 >> 212 7.239 7.177 3 U 1.808E+08 0.000E+00 - 0 7 5 #QU 1.000 #SUP 1.00 >> 213 7.239 4.552 4 U 1.835E+06 0.000E+00 - 0 0 0 >> 214 7.239 8.299 3 U 4.730E+06 0.000E+00 - 0 7 1 #QU 1.000 #SUP 1.00 >> 215 7.239 3.042 4 U 1.248E+06 0.000E+00 - 0 0 0 >> 216 7.239 4.278 4 U 1.905E+07 0.000E+00 - 0 0 0 >> 217 7.239 2.981 4 U 1.089E+05 0.000E+00 - 0 0 0 >> 218 7.239 7.239 3 U 3.040E+09 0.000E+00 - 0 7 7 #SUP 1.00 >> 219 7.239 7.293 3 U 6.122E+08 0.000E+00 - 0 7 6 #QU 1.000 #SUP 1.00 >> 220 8.323 8.587 3 U 2.381E+07 0.000E+00 - 0 16 22 #QU 1.000 #SUP 1.00 >> 221 8.323 1.537 3 U 4.085E+07 0.000E+00 - 0 16 34 #QU 0.900 #SUP 0.90 >> 222 8.323 1.741 3 U 5.006E+07 0.000E+00 - 0 16 33 #QU 1.000 #SUP 1.00 >> 223 8.323 4.249 3 U 8.599E+07 0.000E+00 - 0 16 17 #QU 1.000 #SUP 1.00 >> 224 8.323 3.122 3 U 7.716E+06 0.000E+00 - 0 16 39 #QU 1.000 #SUP 1.00 >> 225 8.323 7.193 3 U 2.002E+06 0.000E+00 - 0 16 44 #QU 1.000 #SUP 1.00 >> 226 8.323 8.323 3 U 5.085E+09 0.000E+00 - 0 16 16 #SUP 1.00 >> 227 8.323 1.652 3 U 4.267E+07 0.000E+00 - 0 16 38 #QU 1.000 #SUP 1.00 >> 228 8.323 3.901 3 U 2.107E+08 0.000E+00 - 0 16 23 #QU 1.000 #SUP 1.00 >> 229 8.323 8.440 3 U 5.645E+07 0.000E+00 - 0 16 14 #QU 0.946 #SUP 0.95 >> 230 1.166 4.109 3 U 1.036E+09 0.000E+00 - 0 31 55 #QU 1.000 #SUP 1.00 >> 231 1.166 4.278 3 U 1.199E+08 0.000E+00 - 0 31 11 #QU 1.000 #SUP 1.00 >> 232 1.166 7.919 3 U 3.716E+07 0.000E+00 - 0 31 12 #QU 0.999 #SUP 1.00 >> 233 1.166 1.166 3 U 3.413E+10 0.000E+00 - 0 31 31 #SUP 1.00 >> 234 1.166 8.367 3 U 4.055E+07 0.000E+00 - 0 31 10 #QU 0.997 #SUP 1.00 >> 235 1.166 1.779 3 U 2.474E+06 0.000E+00 - 0 31 42 #QU 1.000 #SUP 1.00 >> 236 8.367 4.109 3 U 9.034E+07 0.000E+00 - 0 10 55 #QU 1.000 #SUP 1.00 >> 237 8.367 0.844 3 U 5.853E+07 0.000E+00 - 0 10 29 #QU 0.441 #SUP 0.44 >> 238 8.367 4.278 3 U 2.385E+08 0.000E+00 - 0 10 11 #QU 1.000 #SUP 1.00 >> 239 8.367 7.919 3 U 3.853E+07 0.000E+00 - 0 10 12 #QU 0.998 #SUP 1.00 >> 240 8.367 1.166 3 U 2.777E+07 0.000E+00 - 0 10 31 #QU 1.000 #SUP 1.00 >> 241 8.367 8.367 3 U 5.566E+09 0.000E+00 - 0 10 10 #SUP 1.00 >> 242 8.367 1.937 3 U 2.827E+07 0.000E+00 - 0 10 30 #QU 1.000 #SUP 1.00 >> 243 8.367 4.099 3 U 3.530E+08 0.000E+00 - 0 10 55 #QU 0.726 #SUP 0.73 >> 244 8.367 8.103 3 U 3.692E+07 0.000E+00 - 0 10 8 #QU 0.973 #SUP 0.97 >> 245 1.984 8.587 3 U 1.518E+07 0.000E+00 - 0 24 22 #QU 1.000 #SUP 1.00 >> 246 1.984 3.585 3 U 2.029E+08 0.000E+00 - 0 24 28 #QU 1.000 #SUP 1.00 >> 247 1.984 4.412 3 U 6.463E+07 0.000E+00 - 0 24 20 #QU 1.000 #SUP 1.00 >> 248 1.984 3.608 3 U 2.524E+07 0.000E+00 - 0 24 51 #QU 1.000 #SUP 1.00 >> 249 1.984 1.954 3 U 1.324E+09 0.000E+00 - 0 24 25 #QU 1.000 #SUP 1.00 >> 250 1.984 2.228 3 U 8.362E+07 0.000E+00 - 0 24 26 #QU 1.000 #SUP 1.00 >> 251 1.984 1.984 3 U 6.610E+09 0.000E+00 - 0 24 24 #SUP 1.00 >> 252 1.652 1.537 3 U 2.513E+08 0.000E+00 - 0 38 34 #QU 1.000 #SUP 1.00 >> 253 1.652 1.741 3 U 6.937E+08 0.000E+00 - 0 38 33 #QU 1.000 #SUP 1.00 >> 254 1.652 4.249 3 U 2.685E+07 0.000E+00 - 0 38 17 #QU 1.000 #SUP 1.00 >> 255 1.652 3.122 3 U 4.484E+07 0.000E+00 - 0 38 39 #QU 1.000 #SUP 1.00 >> 256 1.652 7.193 3 U 1.763E+06 0.000E+00 - 0 38 44 #QU 1.000 #SUP 1.00 >> 257 1.652 8.323 3 U 6.835E+07 0.000E+00 - 0 38 16 #QU 0.986 #SUP 0.99 >> 258 1.652 1.652 3 U 1.485E+09 0.000E+00 - 0 47 47 #VC 0.43063 #QU 0.756 #SUP 1.00 >> 38 38 #VC 0.56937 #SUP 1.00 >> 259 1.652 8.440 3 U 3.171E+07 0.000E+00 - 0 38 14 #QU 1.000 #SUP 1.00 >> 260 1.370 0.844 3 U 5.755E+07 0.000E+00 - 0 43 41 #QU 1.000 #SUP 1.00 >> 261 1.370 4.018 3 U 4.699E+06 0.000E+00 - 0 43 13 #QU 1.000 #SUP 1.00 >> 262 1.370 1.100 3 U 6.719E+08 0.000E+00 - 0 43 40 #QU 1.000 #SUP 1.00 >> 263 1.370 7.919 3 U 1.408E+07 0.000E+00 - 0 43 12 #QU 1.000 #SUP 1.00 >> 264 1.370 1.370 3 U 2.539E+09 0.000E+00 - 0 43 43 #SUP 1.00 >> 265 1.370 0.818 3 U 4.163E+08 0.000E+00 - 0 43 37 #QU 1.000 #SUP 1.00 >> 266 1.370 1.779 3 U 4.110E+07 0.000E+00 - 0 43 42 #QU 1.000 #SUP 1.00 >> 267 7.293 7.177 3 U 2.136E+09 0.000E+00 - 0 6 5 #QU 1.000 #SUP 1.00 >> 268 7.293 0.844 3 U 1.460E+07 0.000E+00 - 0 6 41 #QU 0.990 #SUP 0.99 >> 269 7.293 4.552 3 U 1.078E+07 0.000E+00 - 0 6 2 #QU 1.000 #SUP 1.00 >> 270 7.293 8.299 3 U 1.460E+06 0.000E+00 - 0 6 1 #QU 1.000 #SUP 1.00 >> 271 7.293 3.042 3 U 2.293E+07 0.000E+00 - 0 6 4 #QU 1.000 #SUP 1.00 >> 272 7.293 4.278 4 U 3.268E+07 0.000E+00 - 0 0 0 >> 273 7.293 2.981 3 U 1.084E+07 0.000E+00 - 0 6 3 #QU 1.000 #SUP 1.00 >> 274 7.293 7.239 3 U 6.556E+08 0.000E+00 - 0 6 7 #QU 1.000 #SUP 1.00 >> 275 7.293 7.293 3 U 1.613E+10 0.000E+00 - 0 6 6 #SUP 1.00 >> 276 7.293 0.818 3 U 8.153E+06 0.000E+00 - 0 6 37 #QU 0.997 #SUP 1.00 >> 277 4.209 8.299 3 U 2.977E+08 0.000E+00 - 0 15 1 #QU 1.000 #SUP 1.00 >> 278 4.209 1.252 3 U 6.568E+08 0.000E+00 - 0 15 32 #QU 1.000 #SUP 1.00 >> 279 4.209 4.209 3 U 4.017E+09 0.000E+00 - 0 15 15 #SUP 1.00 >> 280 4.209 8.440 3 U 7.902E+07 0.000E+00 - 0 15 14 #QU 1.000 #SUP 1.00 >> 281 4.209 8.103 3 U 1.446E+07 0.000E+00 - 0 15 8 #QU 1.000 #SUP 1.00 >> 282 1.937 4.552 3 U 7.267E+06 0.000E+00 - 0 30 2 #QU 1.000 #SUP 1.00 >> 283 1.937 8.367 3 U 3.009E+07 0.000E+00 - 0 30 10 #QU 0.991 #SUP 0.99 >> 284 1.937 1.937 3 U 5.535E+09 0.000E+00 - 0 30 30 #SUP 1.00 >> 285 1.937 4.099 3 U 3.170E+07 0.000E+00 - 0 30 9 #VC 0.63254 #QU 1.000 #SUP 1.00 >> 30 55 #VC 0.36746 #QU 0.439 #SUP 1.00 >> 286 1.937 0.860 3 U 2.588E+08 0.000E+00 - 0 30 29 #QU 1.000 #SUP 1.00 >> 287 1.937 8.103 3 U 1.146E+08 0.000E+00 - 0 30 8 #QU 0.914 #SUP 0.91 >> 288 4.099 8.367 3 U 6.574E+08 0.000E+00 - 0 55 10 #QU 0.737 #SUP 0.74 >> 289 4.099 1.937 3 U 9.906E+07 0.000E+00 - 0 9 30 #QU 1.000 #SUP 1.00 >> 290 4.099 4.099 3 U 8.226E+09 0.000E+00 - 0 9 9 #VC 0.63876 #SUP 1.00 >> 55 55 #VC 0.36124 #QU 0.566 #SUP 1.00 >> 291 4.099 0.860 3 U 1.525E+08 0.000E+00 - 0 9 29 #VC 0.58792 #QU 1.000 #SUP 1.00 >> 55 29 #VC 0.41208 #QU 0.521 #SUP 1.00 >> 292 4.099 8.103 3 U 2.211E+08 0.000E+00 - 0 9 8 #QU 1.000 #SUP 1.00 >> 293 1.880 1.885 3 U 4.920E+08 0.000E+00 - 0 46 46 #VC 0.50437 #QU 0.939 #SUP 1.00 >> 48 48 #VC 0.49563 #QU 0.923 #SUP 1.00 >> 294 1.880 3.977 3 U 1.520E+07 0.000E+00 - 0 46 92 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 48 92 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 295 1.880 3.168 3 U 1.105E+07 0.000E+00 - 0 46 45 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 48 45 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 296 1.880 1.880 3 U 2.051E+09 0.000E+00 - 0 46 46 #VC 0.46444 #QU 0.867 #SUP 1.00 >> 48 48 #VC 0.53556 #SUP 1.00 >> 297 1.880 1.645 3 U 2.627E+07 0.000E+00 - 0 46 47 #VC 0.48438 #QU 0.939 #SUP 1.00 >> 48 47 #VC 0.51562 #QU 1.000 #SUP 1.00 >> 298 4.057 4.189 3 U 7.760E+08 0.000E+00 - 0 54 53 #QU 1.000 #SUP 1.00 >> 299 4.057 8.729 3 U 8.528E+05 0.000E+00 - 0 54 52 #QU 1.000 #SUP 1.00 >> 300 4.057 3.608 3 U 1.206E+07 0.000E+00 - 0 54 51 #QU 1.000 #SUP 1.00 >> 301 4.057 4.057 3 U 7.457E+08 0.000E+00 - 0 54 54 #SUP 1.00 >> 302 3.901 8.587 3 U 1.164E+08 0.000E+00 - 0 23 22 #QU 1.000 #SUP 1.00 >> 303 3.901 4.412 3 U 2.745E+07 0.000E+00 - 0 23 20 #QU 1.000 #SUP 1.00 >> 304 3.901 8.323 3 U 1.956E+08 0.000E+00 - 0 23 16 #QU 1.000 #SUP 1.00 >> 305 3.901 3.901 3 U 4.559E+09 0.000E+00 - 0 23 23 #SUP 1.00 >> 306 3.901 8.440 3 U 9.467E+06 0.000E+00 - 0 23 14 #QU 1.000 #SUP 1.00 >> 307 0.818 7.177 3 U 5.050E+06 0.000E+00 - 0 37 5 #QU 1.000 #SUP 1.00 >> 308 0.818 0.844 3 U 2.185E+09 0.000E+00 - 0 37 41 #QU 1.000 #SUP 1.00 >> 309 0.818 4.018 3 U 4.509E+06 0.000E+00 - 0 37 13 #QU 1.000 #SUP 1.00 >> 310 0.818 1.100 3 U 3.949E+08 0.000E+00 - 0 37 40 #QU 1.000 #SUP 1.00 >> 311 0.818 7.919 3 U 1.846E+07 0.000E+00 - 0 37 12 #QU 0.999 #SUP 1.00 >> 312 0.818 1.370 3 U 7.141E+08 0.000E+00 - 0 37 43 #QU 1.000 #SUP 1.00 >> 313 0.818 7.293 3 U 4.751E+06 0.000E+00 - 0 37 6 #QU 1.000 #SUP 1.00 >> 314 0.818 0.818 3 U 2.143E+10 0.000E+00 - 0 37 37 #SUP 1.00 >> 315 0.818 1.779 3 U 4.636E+07 0.000E+00 - 0 37 42 #QU 1.000 #SUP 1.00 >> 316 1.779 0.844 3 U 1.355E+08 0.000E+00 - 0 42 41 #QU 1.000 #SUP 1.00 >> 317 1.779 4.018 3 U 2.894E+07 0.000E+00 - 0 42 13 #QU 1.000 #SUP 1.00 >> 318 1.779 1.100 3 U 2.197E+07 0.000E+00 - 0 42 40 #QU 1.000 #SUP 1.00 >> 319 1.779 1.252 3 U 2.546E+07 0.000E+00 - 0 42 32 #QU 1.000 #SUP 1.00 >> 320 1.779 7.919 3 U 4.354E+07 0.000E+00 - 0 42 12 #QU 0.999 #SUP 1.00 >> 321 1.779 1.166 3 U 3.597E+07 0.000E+00 - 0 42 31 #QU 0.707 #SUP 0.71 >> 322 1.779 1.370 3 U 8.234E+06 0.000E+00 - 0 42 43 #QU 1.000 #SUP 1.00 >> 323 1.779 0.818 3 U 5.441E+07 0.000E+00 - 0 42 37 #QU 1.000 #SUP 1.00 >> 324 1.779 1.779 3 U 4.062E+09 0.000E+00 - 0 42 42 #SUP 1.00 >> 325 1.645 1.885 3 U 1.200E+08 0.000E+00 - 0 47 46 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 47 48 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 326 1.645 3.977 3 U 2.498E+06 0.000E+00 - 0 47 92 #QU 1.000 #SUP 1.00 >> 327 1.645 3.168 3 U 1.942E+07 0.000E+00 - 0 47 45 #QU 1.000 #SUP 1.00 >> 328 1.645 1.880 3 U 7.221E+07 0.000E+00 - 0 47 46 #VC 0.48001 #QU 0.923 #SUP 1.00 >> 47 48 #VC 0.51999 #QU 1.000 #SUP 1.00 >> 329 1.645 1.645 3 U 1.932E+09 0.000E+00 - 0 47 47 #VC 0.56937 #SUP 1.00 >> 38 38 #VC 0.43063 #QU 0.756 #SUP 1.00 >> 330 8.440 1.537 3 U 3.665E+07 0.000E+00 - 0 14 34 #QU 1.000 #SUP 1.00 >> 331 8.440 8.299 3 U 5.944E+07 0.000E+00 - 0 14 1 #QU 1.000 #SUP 1.00 >> 332 8.440 1.741 3 U 4.033E+07 0.000E+00 - 0 14 33 #QU 1.000 #SUP 1.00 >> 333 8.440 4.249 3 U 4.426E+08 0.000E+00 - 0 14 17 #QU 0.919 #SUP 0.92 >> 334 8.440 1.252 3 U 2.779E+08 0.000E+00 - 0 14 32 #QU 0.982 #SUP 0.98 >> 335 8.440 8.323 3 U 3.804E+07 0.000E+00 - 0 14 16 #QU 1.000 #SUP 1.00 >> 336 8.440 1.652 3 U 3.466E+07 0.000E+00 - 0 14 38 #QU 1.000 #SUP 1.00 >> 337 8.440 4.209 3 U 1.118E+08 0.000E+00 - 0 14 15 #QU 1.000 #SUP 1.00 >> 338 8.440 3.901 3 U 1.716E+07 0.000E+00 - 0 14 23 #QU 0.936 #SUP 0.94 >> 339 8.440 8.440 3 U 8.470E+09 0.000E+00 - 0 14 14 #SUP 1.00 >> 340 8.440 0.860 3 U 7.738E+06 0.000E+00 - 0 14 29 #VC 0.72745 #QU 0.993 #SUP 1.00 >> 14 41 #VC 0.27255 #QU 0.346 #SUP 1.00 >> 341 0.860 4.552 3 U 1.908E+07 0.000E+00 - 0 29 2 #VC 0.65475 #QU 1.000 #SUP 1.00 >> 41 2 #VC 0.34525 #QU 0.527 #SUP 1.00 >> 342 0.860 8.299 3 U 4.566E+06 0.000E+00 - 0 29 1 #VC 0.65475 #QU 1.000 #SUP 1.00 >> 41 1 #VC 0.34525 #QU 0.525 #SUP 1.00 >> 343 0.860 2.981 3 U 7.742E+06 0.000E+00 - 0 29 3 #VC 0.65475 #QU 1.000 #SUP 1.00 >> 41 3 #VC 0.34525 #QU 0.525 #SUP 1.00 >> 344 0.860 1.937 3 U 2.603E+07 0.000E+00 - 0 29 30 #QU 1.000 #SUP 1.00 >> 345 0.860 4.099 3 U 1.118E+08 0.000E+00 - 0 29 9 #VC 0.57932 #QU 1.000 #SUP 1.00 >> 29 55 #VC 0.42068 #QU 0.580 #SUP 1.00 >> 346 0.860 8.440 3 U 2.141E+06 0.000E+00 - 0 29 14 #VC 0.69051 #QU 0.994 #SUP 1.00 >> 41 14 #VC 0.30949 #QU 0.412 #SUP 1.00 >> 347 0.860 0.860 3 U 3.882E+10 0.000E+00 - 0 29 29 #VC 0.81141 #SUP 1.00 >> 41 41 #VC 0.18859 #QU 0.232 #SUP 1.00 >> 348 0.860 8.103 3 U 1.269E+08 0.000E+00 - 0 29 8 #VC 0.65475 #QU 1.000 #SUP 1.00 >> 41 8 #VC 0.34525 #QU 0.373 #SUP 1.00 >> 349 8.103 7.177 3 U 9.025E+06 0.000E+00 - 0 8 5 #QU 1.000 #SUP 1.00 >> 350 8.103 4.552 3 U 2.780E+08 0.000E+00 - 0 8 2 #QU 0.935 #SUP 0.94 >> 351 8.103 8.299 3 U 5.854E+07 0.000E+00 - 0 8 1 #QU 0.999 #SUP 1.00 >> 352 8.103 3.042 3 U 2.101E+07 0.000E+00 - 0 8 4 #QU 1.000 #SUP 1.00 >> 353 8.103 1.252 3 U 3.559E+06 0.000E+00 - 0 8 32 #QU 1.000 #SUP 1.00 >> 354 8.103 2.981 3 U 2.328E+07 0.000E+00 - 0 8 3 #QU 1.000 #SUP 1.00 >> 355 8.103 8.367 3 U 3.233E+07 0.000E+00 - 0 8 10 #QU 1.000 #SUP 1.00 >> 356 8.103 4.209 3 U 2.314E+07 0.000E+00 - 0 8 15 #QU 0.991 #SUP 0.99 >> 357 8.103 1.937 3 U 7.903E+07 0.000E+00 - 0 8 30 #QU 1.000 #SUP 1.00 >> 358 8.103 4.099 3 U 1.975E+08 0.000E+00 - 0 8 9 #QU 1.000 #SUP 1.00 >> 359 8.103 0.860 3 U 8.908E+07 0.000E+00 - 0 8 29 #VC 0.69407 #QU 1.000 #SUP 1.00 >> 8 41 #VC 0.30593 #QU 0.332 #SUP 1.00 >> 360 8.103 8.103 3 U 4.466E+09 0.000E+00 - 0 8 8 #SUP 1.00 >>; >> >> 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 . . 10.5 ppm . . . 4.76 . . 30350 3 >> 2 . . H 1 H . . 10.5 ppm . . . 4.76 . . 30350 3 >> >> stop_ >> >>save_ >> ; save_