data_34337 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor ; _BMRB_accession_number 34337 _BMRB_flat_file_name bmr34337.str _Entry_type original _Submission_date 2018-12-15 _Accession_date 2018-12-15 _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 Carotenuto A. . . 2 Hoang T. A. . 3 Nassour H. . . 4 Martin R. D. . 5 Billard E. . . 6 Myriam L. . . 7 Novellino E. . . 8 Tanny J. C. . 9 Fournier A. . . 10 Hebert T. E. . 11 Chatenet D. . . 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" 83 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-01-13 original BMRB . stop_ _Original_release_date 2020-01-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane-tethered peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as allosteric agonists promoting Gq/Gi activation, EGFR transactivation and fibroblast proliferation ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hoang T. A. . 2 Nassour H. . . 3 Martin R. D. . 4 Billard E. . . 5 Myriam L. . . 6 Novellino E. . . 7 Carotenuto A. . . 8 Tanny J. C. . 9 Fournier A. . . 10 Hebert T. E. . 11 Chatenet D. . . stop_ _Journal_abbreviation . _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 . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACE-ARG-PRO-LEU-ASP-THR-VAL-GLN-ARG-PRO-LYS-GLY-TYR-NH2 _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 1456.692 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; XRPLDTVQRPKGYX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 ARG 3 PRO 4 LEU 5 ASP 6 THR 7 VAL 8 GLN 9 ARG 10 PRO 11 LYS 12 GLY 13 TYR 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ 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 micelle _Details '2.0 mM 1H peptide, 200.0 mM [U-99% 2H] DPC, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' DPC 200.0 mM '[U-99% 2H]' 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 refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 700 _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_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-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 'ionic strength' 0 . mM pH 5.5 . 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 'methyl protons' ppm 0 external 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 DQF-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 2 ARG H H 8.545 0.000 . 2 1 2 ARG HA H 4.255 0.000 . 3 1 2 ARG HB2 H 1.842 0.002 . 4 1 2 ARG HB3 H 1.842 0.002 . 5 1 2 ARG HG2 H 1.700 0.001 . 6 1 2 ARG HG3 H 1.663 0.001 . 7 1 2 ARG HD2 H 3.216 0.000 . 8 1 2 ARG HD3 H 3.216 0.000 . 9 1 2 ARG HE H 7.636 0.002 . 10 2 3 PRO HA H 4.412 0.004 . 11 2 3 PRO HB2 H 2.389 0.000 . 12 2 3 PRO HB3 H 2.295 0.004 . 13 2 3 PRO HG2 H 1.989 0.001 . 14 2 3 PRO HG3 H 1.646 0.000 . 15 2 3 PRO HD2 H 3.843 0.001 . 16 2 3 PRO HD3 H 3.420 0.100 . 17 3 4 LEU H H 8.141 0.000 . 18 3 4 LEU HA H 4.242 0.000 . 19 3 4 LEU HB2 H 1.778 0.001 . 20 3 4 LEU HB3 H 1.778 0.001 . 21 3 4 LEU HG H 1.661 0.001 . 22 3 4 LEU HD1 H 0.852 0.000 . 23 3 4 LEU HD2 H 0.922 0.002 . 24 4 5 ASP H H 8.162 0.002 . 25 4 5 ASP HA H 4.535 0.001 . 26 4 5 ASP HB2 H 2.813 0.000 . 27 4 5 ASP HB3 H 2.813 0.000 . 28 5 6 THR H H 7.767 0.000 . 29 5 6 THR HA H 4.328 0.000 . 30 5 6 THR HG2 H 1.172 0.004 . 31 6 7 VAL H H 7.543 0.000 . 32 6 7 VAL HA H 4.032 0.000 . 33 6 7 VAL HB H 2.124 0.000 . 34 6 7 VAL HG1 H 0.924 0.000 . 35 6 7 VAL HG2 H 0.968 0.000 . 36 7 8 GLN H H 8.257 0.000 . 37 7 8 GLN HA H 4.390 0.000 . 38 7 8 GLN HB2 H 1.916 0.002 . 39 7 8 GLN HB3 H 2.031 0.001 . 40 7 8 GLN HG2 H 2.319 0.000 . 41 7 8 GLN HG3 H 2.319 0.000 . 42 7 8 GLN HE21 H 7.571 0.000 . 43 7 8 GLN HE22 H 6.825 0.000 . 44 8 9 ARG H H 8.543 0.003 . 45 8 9 ARG HA H 4.388 0.001 . 46 8 9 ARG HB2 H 1.765 0.004 . 47 8 9 ARG HB3 H 1.765 0.004 . 48 8 9 ARG HG2 H 1.657 0.000 . 49 8 9 ARG HG3 H 1.657 0.000 . 50 8 9 ARG HD2 H 3.165 0.002 . 51 8 9 ARG HD3 H 3.165 0.002 . 52 8 9 ARG HE H 7.493 0.000 . 53 9 10 PRO HA H 4.484 0.000 . 54 9 10 PRO HB2 H 2.351 0.000 . 55 9 10 PRO HB3 H 2.351 0.000 . 56 9 10 PRO HG2 H 1.920 0.000 . 57 9 10 PRO HG3 H 1.920 0.000 . 58 9 10 PRO HD2 H 3.836 0.000 . 59 9 10 PRO HD3 H 3.447 0.000 . 60 10 11 LYS H H 8.632 0.000 . 61 10 11 LYS HA H 4.162 0.000 . 62 10 11 LYS HB2 H 1.774 0.001 . 63 10 11 LYS HB3 H 1.774 0.001 . 64 10 11 LYS HG2 H 1.414 0.001 . 65 10 11 LYS HG3 H 1.471 0.004 . 66 10 11 LYS HD2 H 1.657 0.000 . 67 10 11 LYS HD3 H 1.657 0.000 . 68 10 11 LYS HE2 H 2.973 0.000 . 69 10 11 LYS HE3 H 2.973 0.000 . 70 10 11 LYS HZ H 7.538 0.000 . 71 11 12 GLY H H 8.508 0.004 . 72 11 12 GLY HA2 H 3.727 0.003 . 73 11 12 GLY HA3 H 3.938 0.000 . 74 12 13 TYR H H 7.945 0.000 . 75 12 13 TYR HA H 4.449 0.001 . 76 12 13 TYR HB2 H 2.823 0.000 . 77 12 13 TYR HB3 H 3.019 0.000 . 78 12 13 TYR HD1 H 7.011 0.001 . 79 12 13 TYR HD2 H 7.011 0.001 . 80 12 13 TYR HE1 H 6.764 0.000 . 81 12 13 TYR HE2 H 6.764 0.000 . 82 13 14 NH2 HN1 H 7.606 0.002 . 83 13 14 NH2 HN2 H 7.080 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 34337 >> _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 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 H1y >>#INAME 2 H1x >> 4 4.390 8.256 1 U 1.463e+04 0.00e+00 - 0 111 109 0 >> 7 4.242 4.242 1 U 3.298e+05 0.00e+00 - 0 48 48 0 >> 8 4.449 7.945 1 U 1.500e+04 0.00e+00 - 0 206 204 0 >> 9 3.938 8.508 1 U 2.706e+04 0.00e+00 - 0 200 197 0 >> 10 3.725 8.508 1 U 3.390e+04 0.00e+00 - 0 199 197 0 >> 11 3.938 7.945 1 U 1.290e+04 0.00e+00 - 0 200 204 0 >> 12 3.725 7.945 1 U 1.229e+04 0.00e+00 - 0 199 204 0 >> 13 3.019 7.945 1 U 1.566e+04 0.00e+00 - 0 209 204 0 >> 14 2.823 7.945 1 U 2.841e+04 0.00e+00 - 0 208 204 0 >> 15 4.328 7.767 1 U 1.807e+04 0.00e+00 - 0 80 78 0 >> 18 4.535 8.162 1 U 2.086e+04 0.00e+00 - 0 70 68 0 >> 33 1.778 8.141 1 U 1.870e+04 0.00e+00 - 0 52 46 0 >> 37 4.162 8.509 1 U 5.071e+04 0.00e+00 - 0 173 197 0 >> 42 2.813 8.162 1 U 3.500e+04 0.00e+00 - 0 74 68 0 >> 46 2.351 2.351 1 U 1.568e+05 0.00e+00 - 0 161 161 0 >> 52 1.175 7.767 1 U 1.466e+04 0.00e+00 - 0 83 78 0 >> 56 4.328 7.543 1 U 1.094e+04 0.00e+00 - 0 80 91 0 >> 59 4.535 7.767 1 U 1.199e+04 0.00e+00 - 0 70 78 0 >> 60 4.032 7.543 1 U 8.772e+03 0.00e+00 - 0 93 91 0 >> 63 0.968 7.543 1 U 1.177e+04 0.00e+00 - 0 97 91 0 >> 67 4.449 7.010 1 U 2.179e+04 0.00e+00 - 0 206 211 0 >> 68 3.019 7.010 1 U 3.450e+04 0.00e+00 - 0 209 211 0 >> 69 2.823 7.012 1 U 3.027e+04 0.00e+00 - 0 208 211 0 >> 70 4.032 8.256 1 U 7.026e+04 0.00e+00 - 0 93 109 0 >> 71 2.319 8.256 1 U 1.532e+04 0.00e+00 - 0 119 109 0 >> 72 2.031 8.256 1 U 1.361e+04 0.00e+00 - 0 114 109 0 >> 73 1.917 8.256 1 U 2.317e+04 0.00e+00 - 0 113 109 0 >> 78 3.162 8.542 1 U 4.329e+03 0.00e+00 - 0 141 127 0 >> 79 4.242 8.141 1 U 8.505e+03 0.00e+00 - 0 0 46 0 >> 80 1.662 8.141 1 U 3.095e+04 0.00e+00 - 0 54 46 0 >> 81 0.920 8.141 1 U 6.672e+03 0.00e+00 - 0 56 46 0 >> 82 0.852 8.141 1 U 5.238e+03 0.00e+00 - 0 55 46 0 >> 83 4.242 8.163 1 U 2.314e+04 0.00e+00 - 0 0 68 0 >> 84 4.162 8.632 1 U 1.807e+04 0.00e+00 - 0 173 171 0 >> 88 1.773 8.632 1 U 4.409e+04 0.00e+00 - 0 177 171 0 >> 89 1.656 8.632 1 U 5.933e+03 0.00e+00 - 0 185 171 0 >> 90 1.415 8.632 1 U 4.896e+03 0.00e+00 - 0 179 171 0 >> 91 1.415 8.510 1 U 2.774e+03 0.00e+00 - 0 179 197 0 >> 92 1.656 8.512 1 U 2.337e+03 0.00e+00 - 0 185 197 0 >> 93 1.774 8.514 1 U 1.379e+04 0.00e+00 - 0 177 197 0 >> 97 2.823 6.764 1 U 3.387e+03 0.00e+00 - 0 208 212 0 >> 98 3.019 6.764 1 U 3.739e+03 0.00e+00 - 0 209 212 0 >> 99 4.449 6.764 1 U 3.037e+03 0.00e+00 - 0 206 212 0 >> 100 3.725 7.012 1 U 2.583e+03 0.00e+00 - 0 199 211 0 >> 101 3.938 7.012 1 U 3.635e+03 0.00e+00 - 0 200 211 0 >> 104 3.162 7.493 1 U 2.118e+04 0.00e+00 - 0 141 143 0 >> 105 1.915 7.011 1 U 1.738e+04 0.00e+00 - 0 0 211 0 >> 107 1.774 7.011 1 U 4.113e+03 0.00e+00 - 0 0 211 0 >> 108 1.774 6.764 1 U 2.301e+03 0.00e+00 - 0 0 212 0 >> 109 1.656 7.011 1 U 2.221e+03 0.00e+00 - 0 0 211 0 >> 110 1.656 6.764 1 U 1.607e+03 0.00e+00 - 0 0 212 0 >> 123 2.029 8.542 1 U 9.407e+03 0.00e+00 - 0 114 127 0 >> 124 3.836 8.542 1 U 6.360e+03 0.00e+00 - 0 166 127 0 >> 126 4.409 8.141 1 U 1.838e+04 0.00e+00 - 0 32 46 0 >> 127 3.843 8.141 1 U 2.579e+03 0.00e+00 - 0 41 46 0 >> 128 3.396 8.141 1 U 3.943e+03 0.00e+00 - 0 42 46 0 >> 129 4.484 8.632 1 U 5.645e+04 0.00e+00 - 0 157 171 0 >> 130 3.836 8.632 1 U 2.353e+03 0.00e+00 - 0 166 171 0 >> 131 3.447 8.632 1 U 1.779e+03 0.00e+00 - 0 167 171 0 >> 132 3.396 2.389 1 U 4.940e+03 0.00e+00 - 0 42 34 0 >> 133 3.396 2.298 1 U 4.676e+03 0.00e+00 - 0 42 35 0 >> 136 3.447 2.351 1 U 7.682e+03 0.00e+00 - 0 167 161 0 >> 137 3.447 1.920 1 U 5.013e+04 0.00e+00 - 0 167 165 0 >> 138 3.447 1.767 1 U 1.459e+04 0.00e+00 - 0 167 0 0 >> 141 4.484 4.484 1 U 1.072e+05 0.00e+00 - 0 157 157 0 >> 142 4.162 4.162 1 U 4.427e+05 0.00e+00 - 0 173 173 0 >> 144 4.484 4.162 1 U 5.753e+03 0.00e+00 - 0 0 173 0 >> 145 3.447 3.447 1 U 1.405e+05 0.00e+00 - 0 167 167 0 >> 146 3.836 3.836 1 U 8.048e+04 0.00e+00 - 0 166 166 0 >> 147 3.836 4.484 1 U 2.519e+03 0.00e+00 - 0 166 157 0 >> 148 3.447 4.484 1 U 2.134e+03 0.00e+00 - 0 167 157 0 >> 149 3.836 3.447 1 U 8.523e+04 0.00e+00 - 0 166 167 0 >> 150 3.447 3.836 1 U 6.881e+04 0.00e+00 - 0 167 166 0 >> 151 3.447 7.013 1 U 2.985e+03 0.00e+00 - 0 167 211 0 >> 152 4.162 7.945 1 U 5.271e+03 0.00e+00 - 0 173 204 0 >> 153 4.484 3.836 1 U 3.817e+03 0.00e+00 - 0 157 166 0 >> 154 4.484 3.447 1 U 4.224e+03 0.00e+00 - 0 157 167 0 >> 155 4.388 4.388 1 U 2.791e+06 0.00e+00 - 0 129 129 0 >> 156 4.388 8.544 1 U 5.972e+04 0.00e+00 - 0 0 127 0 >> 157 3.836 4.388 1 U 3.581e+04 0.00e+00 - 0 166 129 0 >> 158 3.447 4.388 1 U 2.766e+04 0.00e+00 - 0 167 129 0 >> 159 4.388 3.836 1 U 3.308e+04 0.00e+00 - 0 129 166 0 >> 160 4.388 3.447 1 U 3.415e+04 0.00e+00 - 0 129 167 0 >> 161 8.632 8.632 1 U 1.866e+05 0.00e+00 - 0 171 171 0 >> 162 8.508 8.509 1 U 2.382e+05 0.00e+00 - 0 197 197 0 >> 163 8.540 8.544 1 U 1.638e+05 0.00e+00 - 0 127 127 0 >> 164 8.256 8.256 1 U 1.854e+05 0.00e+00 - 0 109 109 0 >> 165 8.256 8.544 1 U 5.448e+03 0.00e+00 - 0 109 127 0 >> 166 7.945 7.945 1 U 2.611e+05 0.00e+00 - 0 204 204 0 >> 168 7.945 8.509 1 U 1.786e+04 0.00e+00 - 0 204 197 0 >> 169 7.543 7.543 1 U -1.539e+05 0.00e+00 - 0 91 91 0 >> 172 8.508 7.945 1 U 1.579e+04 0.00e+00 - 0 197 204 0 >> 173 7.767 7.767 1 U 1.578e+05 0.00e+00 - 0 78 78 0 >> 174 7.767 7.543 1 U 9.033e+03 0.00e+00 - 0 78 91 0 >> 175 7.767 8.166 1 U 1.436e+04 0.00e+00 - 0 78 68 0 >> 176 8.159 8.162 1 U 2.144e+05 0.00e+00 - 0 68 68 0 >> 177 8.159 7.767 1 U 1.289e+04 0.00e+00 - 0 68 78 0 >> 178 8.141 8.141 1 U 6.847e+04 0.00e+00 - 0 46 46 0 >> 179 7.945 7.608 1 U 8.692e+03 0.00e+00 - 0 204 227 0 >> 180 7.945 7.080 1 U 4.322e+03 0.00e+00 - 0 204 228 0 >> 181 7.945 7.012 1 U 1.745e+04 0.00e+00 - 0 204 211 0 >> 182 7.945 6.764 1 U 2.097e+03 0.00e+00 - 0 204 212 0 >> 183 7.011 7.010 1 U 1.118e+06 0.00e+00 - 0 211 211 0 >> 184 6.764 6.764 1 U 1.166e+06 0.00e+00 - 0 212 212 0 >> 185 7.011 6.764 1 U 1.394e+05 0.00e+00 - 0 211 212 0 >> 186 6.764 7.010 1 U 1.180e+05 0.00e+00 - 0 212 211 0 >> 187 7.573 7.010 1 U 7.423e+03 0.00e+00 - 0 0 211 0 >> 188 8.508 7.010 1 U 2.744e+03 0.00e+00 - 0 197 211 0 >> 189 7.011 7.945 1 U 1.176e+04 0.00e+00 - 0 211 204 0 >> 190 8.542 8.256 1 U 3.704e+03 0.00e+00 - 0 127 109 0 >> 191 4.449 4.449 1 U 2.182e+05 0.00e+00 - 0 206 206 0 >> 192 8.449 8.162 1 U 3.659e+03 0.00e+00 - 0 0 68 0 >> 193 7.767 8.456 1 U 3.892e+03 0.00e+00 - 0 78 0 0 >> 194 0.852 0.852 1 U 2.045e+06 0.00e+00 - 0 55 55 0 >> 195 0.921 0.926 1 U 1.810e+06 0.00e+00 - 0 56 56 0 >> 196 0.968 0.968 1 U 1.455e+06 0.00e+00 - 0 97 97 0 >> 197 0.924 0.924 1 U 1.923e+06 0.00e+00 - 0 96 96 0 >> 198 0.924 7.543 1 U 9.326e+03 0.00e+00 - 0 96 91 0 >> 199 0.920 9.056 1 U 1.532e+03 0.00e+00 - 0 56 0 0 >> 200 0.852 9.056 1 U 1.425e+03 0.00e+00 - 0 55 0 0 >> 202 0.852 4.242 1 U 5.138e+04 0.00e+00 - 0 55 48 0 >> 203 0.968 4.032 1 U 2.076e+04 0.00e+00 - 0 97 93 0 >> 205 0.924 1.918 1 U 4.562e+03 0.00e+00 - 0 96 0 0 >> 206 0.924 4.032 1 U 3.697e+04 0.00e+00 - 0 96 93 0 >> 213 0.921 3.157 1 U 1.664e+03 0.00e+00 - 0 56 0 0 >> 214 0.921 4.242 1 U 2.325e+04 0.00e+00 - 0 56 48 0 >> 215 0.921 4.327 1 U 7.077e+03 0.00e+00 - 0 56 0 0 >> 217 1.914 0.968 1 U 2.121e+03 0.00e+00 - 0 0 97 0 >> 218 4.032 0.968 1 U 3.638e+04 0.00e+00 - 0 93 97 0 >> 228 1.915 0.924 1 U 6.026e+03 0.00e+00 - 0 0 96 0 >> 236 4.242 0.926 1 U 1.974e+04 0.00e+00 - 0 48 56 0 >> 237 4.242 0.852 1 U 6.235e+04 0.00e+00 - 0 48 55 0 >> 238 4.326 0.968 1 U 5.677e+03 0.00e+00 - 0 0 97 0 >> 239 1.912 8.543 1 U 8.975e+03 0.00e+00 - 0 113 127 0 >> 244 1.657 8.542 1 U 1.812e+04 0.00e+00 - 0 137 127 0 >> 245 3.447 8.543 1 U 2.575e+03 0.00e+00 - 0 167 127 0 >> 246 2.351 1.920 1 U 1.158e+05 0.00e+00 - 0 161 165 0 >> 247 1.920 2.351 1 U 1.090e+05 0.00e+00 - 0 165 161 0 >> 253 3.938 3.937 1 U 9.333e+04 0.00e+00 - 0 200 200 0 >> 254 3.725 3.730 1 U 1.265e+05 0.00e+00 - 0 199 199 0 >> 255 3.725 3.937 1 U 7.272e+04 0.00e+00 - 0 199 200 0 >> 256 3.938 3.733 1 U 1.037e+05 0.00e+00 - 0 200 199 0 >> 257 3.019 3.019 1 U 1.774e+05 0.00e+00 - 0 209 209 0 >> 258 2.823 2.823 1 U 2.087e+05 0.00e+00 - 0 208 208 0 >> 259 2.823 3.019 1 U 1.073e+05 0.00e+00 - 0 208 209 0 >> 260 3.019 2.823 1 U 9.808e+04 0.00e+00 - 0 209 208 0 >> 262 2.973 2.973 1 U 1.427e+06 0.00e+00 - 0 189 189 0 >> 264 1.774 1.773 1 U -9.358e+05 0.00e+00 - 0 177 177 0 >> 265 1.656 1.656 1 U 5.447e+08 0.00e+00 - 0 185 185 0 >> 266 2.351 4.484 1 U 1.497e+04 0.00e+00 - 0 161 157 0 >> 267 1.920 1.920 1 U -1.096e+06 0.00e+00 - 0 165 165 0 >> 269 3.019 4.449 1 U 1.529e+04 0.00e+00 - 0 209 206 0 >> 270 2.823 4.449 1 U 9.772e+03 0.00e+00 - 0 208 206 0 >> 278 3.725 4.161 1 U 5.673e+03 0.00e+00 - 0 199 0 0 >> 280 1.774 4.162 1 U 6.499e+04 0.00e+00 - 0 177 173 0 >> 281 1.656 4.162 1 U 9.765e+03 0.00e+00 - 0 185 173 0 >> 283 2.351 3.836 1 U 5.515e+03 0.00e+00 - 0 161 166 0 >> 287 1.920 3.836 1 U 3.598e+04 0.00e+00 - 0 165 166 0 >> 288 1.774 3.836 1 U 1.062e+04 0.00e+00 - 0 133 166 0 >> 289 1.656 3.836 1 U 4.337e+03 0.00e+00 - 0 137 166 0 >> 290 3.019 3.447 1 U 2.395e+03 0.00e+00 - 0 209 167 0 >> 291 2.823 3.447 1 U 3.447e+03 0.00e+00 - 0 208 167 0 >> 292 2.351 3.447 1 U 6.577e+03 0.00e+00 - 0 161 167 0 >> 294 1.920 3.447 1 U 4.608e+04 0.00e+00 - 0 165 167 0 >> 296 1.774 3.447 1 U 1.752e+04 0.00e+00 - 0 133 167 0 >> 297 1.656 3.447 1 U 9.972e+03 0.00e+00 - 0 137 167 0 >> 304 8.632 4.484 1 U 2.189e+04 0.00e+00 - 0 171 157 0 >> 305 8.540 4.388 1 U 4.602e+04 0.00e+00 - 0 0 129 0 >> 306 8.256 4.388 1 U 1.141e+04 0.00e+00 - 0 109 111 0 >> 307 8.159 4.535 1 U 3.909e+03 0.00e+00 - 0 68 70 0 >> 308 8.141 4.415 1 U 1.779e+04 0.00e+00 - 0 46 32 0 >> 309 7.945 4.449 1 U 7.374e+03 0.00e+00 - 0 204 206 0 >> 310 7.767 4.328 1 U 2.539e+04 0.00e+00 - 0 78 80 0 >> 311 7.543 4.328 1 U 2.127e+04 0.00e+00 - 0 91 80 0 >> 312 7.011 4.449 1 U 6.059e+03 0.00e+00 - 0 211 206 0 >> 313 7.011 3.019 1 U 1.552e+04 0.00e+00 - 0 211 209 0 >> 314 6.764 3.019 1 U 1.485e+03 0.00e+00 - 0 212 209 0 >> 316 7.767 4.242 1 U 4.974e+03 0.00e+00 - 0 78 48 0 >> 317 8.141 4.242 1 U 2.044e+04 0.00e+00 - 0 0 48 0 >> 318 7.945 4.162 1 U 5.857e+03 0.00e+00 - 0 204 173 0 >> 319 8.632 4.162 1 U 2.417e+04 0.00e+00 - 0 171 173 0 >> 320 7.945 3.937 1 U 5.335e+03 0.00e+00 - 0 204 200 0 >> 321 8.498 3.937 1 U 1.295e+04 0.00e+00 - 0 197 200 0 >> 323 8.543 3.836 1 U 5.405e+03 0.00e+00 - 0 127 166 0 >> 324 7.945 3.730 1 U 6.765e+03 0.00e+00 - 0 204 199 0 >> 325 8.498 3.730 1 U 1.879e+04 0.00e+00 - 0 197 199 0 >> 326 8.548 3.447 1 U 2.822e+03 0.00e+00 - 0 127 167 0 >> 328 7.945 3.019 1 U 1.292e+04 0.00e+00 - 0 204 209 0 >> 329 3.447 2.823 1 U 2.877e+03 0.00e+00 - 0 167 208 0 >> 330 3.836 2.823 1 U 1.573e+03 0.00e+00 - 0 166 208 0 >> 331 4.242 2.813 1 U 6.299e+03 0.00e+00 - 0 48 74 0 >> 333 7.012 2.823 1 U 1.306e+04 0.00e+00 - 0 211 208 0 >> 334 6.764 2.823 1 U 1.226e+03 0.00e+00 - 0 212 208 0 >> 335 7.767 2.814 1 U 5.512e+03 0.00e+00 - 0 78 74 0 >> 336 7.945 2.823 1 U 1.863e+04 0.00e+00 - 0 204 208 0 >> 338 7.006 2.351 1 U 2.023e+03 0.00e+00 - 0 211 161 0 >> 339 8.632 2.351 1 U 1.062e+04 0.00e+00 - 0 171 161 0 >> 346 7.010 1.914 1 U 8.783e+03 0.00e+00 - 0 211 0 0 >> 347 7.945 1.914 1 U 2.350e+03 0.00e+00 - 0 204 0 0 >> 349 8.538 1.920 1 U 9.113e+03 0.00e+00 - 0 127 165 0 >> 351 7.538 1.777 1 U 1.075e+03 0.00e+00 - 0 194 177 0 >> 352 7.945 1.773 1 U 2.134e+03 0.00e+00 - 0 204 0 0 >> 355 8.632 1.773 1 U 3.395e+04 0.00e+00 - 0 171 177 0 >> 356 7.538 1.656 1 U 1.121e+03 0.00e+00 - 0 194 185 0 >> 359 8.632 1.656 1 U 5.925e+03 0.00e+00 - 0 171 185 0 >> 361 7.543 0.968 1 U 2.364e+04 0.00e+00 - 0 91 97 0 >> 363 8.256 0.968 1 U 1.110e+04 0.00e+00 - 0 109 97 0 >> 366 8.141 0.926 1 U 1.086e+04 0.00e+00 - 0 46 56 0 >> 367 8.256 0.924 1 U 1.836e+04 0.00e+00 - 0 109 96 0 >> 368 8.141 0.852 1 U 9.306e+03 0.00e+00 - 0 46 55 0 >> 369 3.396 3.396 1 U 5.847e+04 0.00e+00 - 0 42 42 0 >> 370 4.255 3.396 1 U 8.442e+03 0.00e+00 - 0 4 42 0 >> 371 3.843 2.389 1 U 4.624e+03 0.00e+00 - 0 41 34 0 >> 372 3.843 3.843 1 U 6.990e+04 0.00e+00 - 0 41 41 0 >> 373 4.255 3.843 1 U 1.028e+04 0.00e+00 - 0 4 41 0 >> 374 4.407 3.396 1 U 3.058e+03 0.00e+00 - 0 32 42 0 >> 375 2.973 7.538 1 U 4.973e+03 0.00e+00 - 0 189 194 0 >> 376 1.656 7.538 1 U 4.378e+03 0.00e+00 - 0 185 194 0 >> 377 1.773 7.538 1 U 2.128e+03 0.00e+00 - 0 177 194 0 >> 379 7.538 7.538 1 U 2.770e+05 0.00e+00 - 0 194 194 0 >> 380 4.407 4.415 1 U 3.250e+05 0.00e+00 - 0 32 32 0 >> 381 3.396 4.418 1 U 4.553e+03 0.00e+00 - 0 42 32 0 >> 384 2.289 2.298 1 U 5.559e+05 0.00e+00 - 0 35 35 0 >> 385 2.289 3.396 1 U 4.008e+03 0.00e+00 - 0 35 42 0 >> 386 2.289 3.843 1 U 3.772e+03 0.00e+00 - 0 35 41 0 >> 388 3.843 2.298 1 U 3.670e+03 0.00e+00 - 0 41 35 0 >> 389 4.408 2.298 1 U 1.593e+03 0.00e+00 - 0 32 35 0 >> 391 1.989 1.989 1 U 7.185e+05 0.00e+00 - 0 38 38 0 >> 392 1.989 3.396 1 U 1.034e+04 0.00e+00 - 0 38 42 0 >> 393 1.989 3.843 1 U 1.076e+04 0.00e+00 - 0 38 41 0 >> 394 1.989 4.416 1 U 9.902e+03 0.00e+00 - 0 38 32 0 >> 395 2.389 3.396 1 U 3.939e+03 0.00e+00 - 0 34 42 0 >> 396 2.389 3.843 1 U 2.503e+03 0.00e+00 - 0 34 41 0 >> 397 2.389 4.416 1 U 2.737e+04 0.00e+00 - 0 34 32 0 >> 398 4.449 2.823 1 U 1.602e+04 0.00e+00 - 0 206 208 0 >> 399 8.540 4.248 1 U 9.995e+03 0.00e+00 - 0 127 0 0 >> 401 8.141 3.396 1 U 2.965e+03 0.00e+00 - 0 46 42 0 >> 403 8.539 2.351 1 U 4.039e+03 0.00e+00 - 0 127 161 0 >> 404 6.764 1.914 1 U 3.110e+03 0.00e+00 - 0 212 0 0 >> 405 7.767 2.126 1 U 1.989e+03 0.00e+00 - 0 78 0 0 >> 407 7.767 0.968 1 U 4.687e+03 0.00e+00 - 0 78 97 0 >> 409 7.538 2.126 1 U 7.487e+03 0.00e+00 - 0 194 0 0 >> 410 1.657 7.493 1 U 1.320e+04 0.00e+00 - 0 137 143 0 >> 414 4.535 7.543 1 U 2.168e+03 0.00e+00 - 0 70 91 0 >> 419 7.493 7.493 1 U 2.094e+05 0.00e+00 - 0 143 143 0 >> 422 7.538 2.973 1 U 2.156e+03 0.00e+00 - 0 194 189 0 >> 426 4.255 4.255 1 U 1.772e+05 0.00e+00 - 0 4 4 0 >> 428 4.255 8.545 1 U 5.820e+03 0.00e+00 - 0 4 2 0 >> 431 9.050 8.141 1 U 1.881e+03 0.00e+00 - 0 0 46 0 >> 432 8.141 9.056 1 U 2.531e+03 0.00e+00 - 0 46 0 0 >> 433 9.052 4.242 1 U 5.970e+03 0.00e+00 - 0 0 48 0 >> 434 9.052 0.852 1 U 1.386e+03 0.00e+00 - 0 0 55 0 >> 435 9.051 0.926 1 U 1.282e+03 0.00e+00 - 0 0 56 0 >> 436 7.604 7.608 1 U 3.918e+05 0.00e+00 - 0 227 227 0 >> 437 7.080 7.080 1 U 3.836e+05 0.00e+00 - 0 228 228 0 >> 438 6.825 6.825 1 U 4.473e+05 0.00e+00 - 0 123 123 0 >> 439 7.080 7.608 1 U 2.211e+05 0.00e+00 - 0 228 227 0 >> 440 7.607 7.080 1 U 2.392e+05 0.00e+00 - 0 227 228 0 >> 441 4.449 7.608 1 U 1.700e+04 0.00e+00 - 0 206 227 0 >> 442 4.449 7.080 1 U 8.157e+03 0.00e+00 - 0 206 228 0 >> 443 3.019 7.608 1 U 4.898e+03 0.00e+00 - 0 209 227 0 >> 444 2.823 7.608 1 U 3.773e+03 0.00e+00 - 0 208 227 0 >> 445 3.162 7.080 1 U 2.712e+03 0.00e+00 - 0 141 228 0 >> 446 3.019 7.080 1 U 3.493e+03 0.00e+00 - 0 209 228 0 >> 447 2.823 7.080 1 U 2.672e+03 0.00e+00 - 0 208 228 0 >> 448 1.774 7.080 1 U 1.615e+03 0.00e+00 - 0 0 228 0 >> 449 1.656 7.080 1 U 1.314e+03 0.00e+00 - 0 0 228 0 >> 450 2.319 7.571 1 U 9.147e+03 0.00e+00 - 0 119 122 0 >> 451 2.319 6.825 1 U 5.736e+03 0.00e+00 - 0 119 123 0 >> 452 7.571 7.571 1 U 3.958e+05 0.00e+00 - 0 122 122 0 >> 454 0.920 8.545 1 U 2.575e+03 0.00e+00 - 0 0 127 0 >> 455 1.175 8.164 1 U 4.506e+03 0.00e+00 - 0 83 0 0 >> 456 1.175 7.543 1 U 2.796e+03 0.00e+00 - 0 83 91 0 >> 459 1.773 7.945 1 U 2.684e+03 0.00e+00 - 0 0 204 0 >> 460 1.904 7.945 1 U 2.680e+03 0.00e+00 - 0 0 204 0 >> 461 1.175 1.166 1 U 8.645e+06 0.00e+00 - 0 83 83 0 >> 462 1.415 1.413 1 U 2.509e+05 0.00e+00 - 0 179 179 0 >> 463 1.657 1.657 1 U -5.976e+08 0.00e+00 - 0 137 137 0 >> 464 1.662 1.660 1 U 3.317e+07 0.00e+00 - 0 54 54 0 >> 465 1.778 1.776 1 U 1.538e+06 0.00e+00 - 0 52 52 0 >> 466 1.763 1.763 1 U 4.912e+05 0.00e+00 - 0 133 133 0 >> 467 1.917 1.917 1 U 1.990e+06 0.00e+00 - 0 113 113 0 >> 468 2.031 2.031 1 U 1.368e+05 0.00e+00 - 0 114 114 0 >> 469 2.124 2.124 1 U 2.291e+05 0.00e+00 - 0 95 95 0 >> 474 8.542 2.298 1 U 2.071e+04 0.00e+00 - 0 0 35 0 >> 478 1.175 4.328 1 U 1.031e+05 0.00e+00 - 0 83 80 0 >> 480 2.319 2.319 1 U 9.460e+05 0.00e+00 - 0 119 119 0 >> 481 7.571 2.319 1 U 8.715e+03 0.00e+00 - 0 122 119 0 >> 482 8.256 2.319 1 U 1.663e+04 0.00e+00 - 0 109 119 0 >> 483 8.256 2.031 1 U 1.080e+04 0.00e+00 - 0 109 114 0 >> 485 8.256 1.917 1 U 1.308e+04 0.00e+00 - 0 109 113 0 >> 486 4.390 4.390 1 U -2.535e+06 0.00e+00 - 0 111 111 0 >> 487 4.390 2.319 1 U 2.104e+04 0.00e+00 - 0 111 119 0 >> 488 4.390 2.031 1 U 1.863e+04 0.00e+00 - 0 111 114 0 >> 489 4.390 1.917 1 U 3.103e+04 0.00e+00 - 0 111 113 0 >> 490 2.319 4.390 1 U 1.646e+04 0.00e+00 - 0 119 111 0 >> 491 2.031 4.390 1 U 2.041e+04 0.00e+00 - 0 114 111 0 >> 492 1.917 4.390 1 U 2.800e+04 0.00e+00 - 0 113 111 0 >> 493 4.328 4.328 1 U 6.318e+05 0.00e+00 - 0 80 80 0 >> 495 8.161 4.328 1 U 4.152e+03 0.00e+00 - 0 0 80 0 >> 496 4.328 1.167 1 U 9.577e+04 0.00e+00 - 0 80 83 0 >> 497 8.141 3.843 1 U 1.958e+03 0.00e+00 - 0 46 41 0 >> 498 8.552 3.843 1 U 7.114e+02 0.00e+00 - 0 0 41 0 >> 499 8.556 3.396 1 U 3.125e+03 0.00e+00 - 0 0 42 0 >> 501 2.813 2.813 1 U 2.445e+05 0.00e+00 - 0 74 74 0 >> 502 4.535 4.535 1 U 5.696e+04 0.00e+00 - 0 70 70 0 >> 503 7.759 4.535 1 U 3.001e+03 0.00e+00 - 0 0 70 0 >> 504 8.166 2.813 1 U 2.285e+04 0.00e+00 - 0 68 74 0 >> 505 7.767 1.166 1 U 1.051e+04 0.00e+00 - 0 78 83 0 >> 506 4.032 4.032 1 U 2.760e+05 0.00e+00 - 0 93 93 0 >> 507 7.543 4.032 1 U 1.157e+04 0.00e+00 - 0 91 93 0 >> 509 2.124 4.032 1 U 2.262e+04 0.00e+00 - 0 95 93 0 >> 510 8.256 4.032 1 U 6.272e+04 0.00e+00 - 0 109 93 0 >> 511 3.162 3.167 1 U 1.170e+06 0.00e+00 - 0 141 141 0 >> 512 1.657 3.167 1 U 4.782e+04 0.00e+00 - 0 137 141 0 >> 513 4.388 3.167 1 U 8.352e+03 0.00e+00 - 0 129 141 0 >> 514 4.388 1.763 1 U 3.131e+04 0.00e+00 - 0 129 133 0 >> 515 4.388 1.657 1 U 3.427e+04 0.00e+00 - 0 129 137 0 >> 516 3.166 1.657 1 U 5.385e+04 0.00e+00 - 0 141 137 0 >> 517 8.556 3.167 1 U 3.166e+03 0.00e+00 - 0 127 141 0 >> 520 8.542 1.763 1 U 2.426e+04 0.00e+00 - 0 127 133 0 >> 521 8.542 1.657 1 U 2.154e+04 0.00e+00 - 0 127 137 0 >> 522 7.604 4.449 1 U 7.340e+03 0.00e+00 - 0 227 206 0 >> 523 7.080 4.449 1 U 2.781e+03 0.00e+00 - 0 228 206 0 >> 524 7.080 3.168 1 U 9.738e+03 0.00e+00 - 0 228 0 0 >> 525 7.604 2.823 1 U 2.696e+03 0.00e+00 - 0 227 208 0 >> 526 7.604 3.019 1 U 3.212e+03 0.00e+00 - 0 227 209 0 >> 527 6.825 7.571 1 U 2.111e+05 0.00e+00 - 0 123 122 0 >> 528 7.571 6.825 1 U 2.113e+05 0.00e+00 - 0 122 123 0 >> 532 6.825 2.319 1 U 4.932e+03 0.00e+00 - 0 123 119 0 >> 536 1.763 4.388 1 U 2.917e+04 0.00e+00 - 0 133 129 0 >> 537 1.657 4.388 1 U 2.020e+04 0.00e+00 - 0 137 129 0 >> 538 1.763 3.167 1 U 3.509e+04 0.00e+00 - 0 133 141 0 >> 539 1.763 7.493 1 U 7.874e+03 0.00e+00 - 0 133 143 0 >> 540 3.168 1.763 1 U 3.645e+04 0.00e+00 - 0 141 133 0 >> 541 3.216 1.841 1 U 2.137e+04 0.00e+00 - 0 16 8 0 >> 542 3.216 1.700 1 U 2.768e+04 0.00e+00 - 0 16 10 0 >> 543 4.255 1.842 1 U 2.394e+04 0.00e+00 - 0 4 8 0 >> 544 7.493 1.763 1 U 8.057e+03 0.00e+00 - 0 143 133 0 >> 545 7.493 1.657 1 U 1.317e+04 0.00e+00 - 0 143 137 0 >> 546 7.493 3.167 1 U 2.288e+04 0.00e+00 - 0 143 141 0 >> 547 7.638 3.216 1 U 1.932e+04 0.00e+00 - 0 18 16 0 >> 548 7.638 1.842 1 U 5.673e+03 0.00e+00 - 0 18 8 0 >> 549 3.216 1.662 1 U 1.894e+04 0.00e+00 - 0 16 11 0 >> 550 7.638 1.700 1 U 5.392e+03 0.00e+00 - 0 18 10 0 >> 551 7.638 1.662 1 U 5.253e+03 0.00e+00 - 0 18 11 0 >> 552 3.216 7.635 1 U 2.468e+04 0.00e+00 - 0 16 18 0 >> 553 1.843 7.635 1 U 7.306e+03 0.00e+00 - 0 8 18 0 >> 554 1.701 7.635 1 U 6.149e+03 0.00e+00 - 0 10 18 0 >> 555 1.664 7.635 1 U 6.989e+03 0.00e+00 - 0 11 18 0 >> 556 4.255 3.216 1 U 6.878e+03 0.00e+00 - 0 4 16 0 >> 558 3.216 4.255 1 U 9.079e+03 0.00e+00 - 0 16 4 0 >> 559 3.216 3.216 1 U 5.533e+05 0.00e+00 - 0 16 16 0 >> 560 1.843 1.836 1 U 2.243e+05 0.00e+00 - 0 8 8 0 >> 561 1.701 1.698 1 U -3.060e+05 0.00e+00 - 0 10 10 0 >> 562 1.664 1.663 1 U 4.416e+07 0.00e+00 - 0 11 11 0 >> 563 1.701 3.216 1 U 2.085e+04 0.00e+00 - 0 10 16 0 >> 564 1.843 3.216 1 U 2.101e+04 0.00e+00 - 0 8 16 0 >> 565 1.843 4.255 1 U 3.235e+04 0.00e+00 - 0 8 4 0 >> 566 1.701 4.255 1 U 1.917e+04 0.00e+00 - 0 10 4 0 >> 567 4.255 1.698 1 U 1.790e+04 0.00e+00 - 0 4 10 0 >> 569 4.255 1.663 1 U -9.706e+03 0.00e+00 - 0 4 11 0 >> 570 1.664 3.216 1 U 2.832e+04 0.00e+00 - 0 11 16 0 >> 571 1.664 4.255 1 U 1.702e+04 0.00e+00 - 0 11 4 0 >> 572 7.631 7.635 1 U 2.533e+05 0.00e+00 - 0 18 18 0 >> 575 4.242 7.767 1 U 5.071e+03 0.00e+00 - 0 48 78 0 >> 577 1.662 4.242 1 U 4.065e+04 0.00e+00 - 0 54 48 0 >> 578 1.778 4.242 1 U 3.011e+04 0.00e+00 - 0 52 48 0 >> 579 4.242 1.778 1 U 1.817e+04 0.00e+00 - 0 48 52 0 >> 580 4.242 1.662 1 U 5.041e+04 0.00e+00 - 0 48 54 0 >> 581 0.924 2.124 1 U 5.215e+04 0.00e+00 - 0 96 95 0 >> 582 0.968 2.124 1 U 2.395e+04 0.00e+00 - 0 97 95 0 >> 584 7.543 2.124 1 U 7.487e+03 0.00e+00 - 0 91 95 0 >> 585 7.543 0.924 1 U 1.058e+04 0.00e+00 - 0 91 96 0 >> 586 4.032 0.924 1 U 3.883e+04 0.00e+00 - 0 93 96 0 >> 587 1.763 8.542 1 U 2.641e+04 0.00e+00 - 0 133 127 0 >> 588 4.484 2.351 1 U 3.754e+04 0.00e+00 - 0 157 161 0 >> 590 4.484 1.920 1 U 3.532e+04 0.00e+00 - 0 157 165 0 >> 591 3.836 2.351 1 U 8.570e+03 0.00e+00 - 0 166 161 0 >> 592 3.836 1.920 1 U 5.502e+04 0.00e+00 - 0 166 165 0 >> 596 1.467 1.475 1 U 2.523e+05 0.00e+00 - 0 180 180 0 >> 597 8.632 1.413 1 U 4.003e+03 0.00e+00 - 0 171 179 0 >> 598 8.632 1.475 1 U 4.447e+03 0.00e+00 - 0 171 180 0 >> 599 2.973 1.413 1 U 4.026e+03 0.00e+00 - 0 189 179 0 >> 600 2.973 1.475 1 U 3.645e+03 0.00e+00 - 0 189 180 0 >> 601 1.415 2.973 1 U 5.813e+03 0.00e+00 - 0 179 189 0 >> 602 1.467 2.973 1 U 4.925e+03 0.00e+00 - 0 180 189 0 >> 603 1.656 2.973 1 U 2.295e+04 0.00e+00 - 0 185 189 0 >> 604 1.774 2.973 1 U 2.794e+03 0.00e+00 - 0 177 189 0 >> 606 2.973 4.162 1 U 1.248e+03 0.00e+00 - 0 189 173 0 >> 607 1.467 4.162 1 U 1.035e+04 0.00e+00 - 0 180 173 0 >> 608 1.415 4.162 1 U 1.193e+04 0.00e+00 - 0 179 173 0 >> 609 4.162 2.973 1 U 1.198e+03 0.00e+00 - 0 173 189 0 >> 616 2.973 1.656 1 U 1.154e+04 0.00e+00 - 0 189 185 0 >> 617 1.467 8.511 1 U 3.264e+03 0.00e+00 - 0 180 197 0 >> 618 1.467 8.632 1 U 6.419e+03 0.00e+00 - 0 180 171 0 >> 619 4.451 3.019 1 U 2.301e+04 0.00e+00 - 0 206 209 0 >> 620 6.764 7.946 1 U 1.455e+03 0.00e+00 - 0 212 204 0 >> 621 3.843 1.989 1 U 1.272e+04 0.00e+00 - 0 41 38 0 >> 622 3.396 1.989 1 U 1.041e+04 0.00e+00 - 0 42 38 0 >> 623 2.389 2.389 1 U 9.795e+04 0.00e+00 - 0 34 34 0 >> 624 8.256 7.543 1 U 3.920e+03 0.00e+00 - 0 109 91 0 >> 625 7.543 8.256 1 U 7.340e+03 0.00e+00 - 0 91 109 0 >> 626 4.032 2.124 1 U 1.777e+04 0.00e+00 - 0 93 95 0 >> 627 1.176 4.415 1 U 3.778e+03 0.00e+00 - 0 83 32 0 >> 628 4.242 7.543 1 U 1.935e+03 0.00e+00 - 0 48 91 0 >> 629 7.543 4.242 1 U 3.005e+03 0.00e+00 - 0 91 48 0 >> 630 4.242 2.124 1 U 3.886e+03 0.00e+00 - 0 48 95 0 >> 633 2.126 4.242 1 U 5.263e+03 0.00e+00 - 0 95 48 0 >> 634 4.535 2.813 1 U 3.626e+04 0.00e+00 - 0 70 74 0 >> 635 7.603 7.945 1 U 1.030e+04 0.00e+00 - 0 227 204 0 >> 636 7.543 7.767 1 U 1.820e+04 0.00e+00 - 0 91 78 0 >> 637 8.632 8.510 1 U 7.961e+03 0.00e+00 - 0 171 197 0 >> 638 2.813 4.538 1 U 7.068e+03 0.00e+00 - 0 74 70 0 >> 639 2.813 7.767 1 U 6.452e+03 0.00e+00 - 0 74 78 0 >> 640 0.934 4.391 1 U 5.317e+03 0.00e+00 - 0 0 0 0 >> 641 8.256 4.328 1 U 2.539e+03 0.00e+00 - 0 109 80 0 >> 642 8.540 4.032 1 U 1.356e+03 0.00e+00 - 0 127 93 0 >> 643 4.032 8.543 1 U 1.837e+03 0.00e+00 - 0 93 127 0 >> 644 2.124 0.968 1 U 5.460e+04 0.00e+00 - 0 95 97 0 >> 645 2.124 0.924 1 U 7.684e+04 0.00e+00 - 0 95 96 0 >> 646 2.319 0.968 1 U 2.839e+03 0.00e+00 - 0 119 97 0 >> 648 2.319 0.924 1 U 6.419e+03 0.00e+00 - 0 119 96 0 >> 649 4.243 0.968 1 U 1.892e+04 0.00e+00 - 0 48 97 0 >> 650 2.124 7.543 1 U 1.518e+04 0.00e+00 - 0 95 91 0 >> 651 0.968 8.257 1 U 5.872e+03 0.00e+00 - 0 97 109 0 >> 652 0.924 8.258 1 U 2.100e+04 0.00e+00 - 0 96 109 0 >> 653 2.124 8.257 1 U 1.251e+04 0.00e+00 - 0 95 109 0 >> 654 8.257 2.124 1 U 7.590e+03 0.00e+00 - 0 109 95 0 >> 655 2.351 8.632 1 U 1.044e+04 0.00e+00 - 0 161 171 0 >> 656 2.351 7.011 1 U 3.574e+03 0.00e+00 - 0 161 211 0 >> 657 2.351 6.765 1 U 1.827e+03 0.00e+00 - 0 161 212 0 >> 658 2.389 8.141 1 U 4.426e+03 0.00e+00 - 0 34 46 0 >> 659 3.162 4.391 1 U 5.231e+03 0.00e+00 - 0 141 129 0 >> 660 3.836 7.012 1 U 1.482e+03 0.00e+00 - 0 166 211 0 >> 661 1.914 6.763 1 U 7.102e+03 0.00e+00 - 0 0 212 0 >> 662 4.407 2.389 1 U 2.972e+04 0.00e+00 - 0 32 34 0 >> 663 4.162 1.777 1 U 3.909e+04 0.00e+00 - 0 173 177 0 >> 665 4.162 1.658 1 U 7.283e+03 0.00e+00 - 0 173 185 0 >> 666 4.162 1.476 1 U 6.629e+03 0.00e+00 - 0 173 180 0 >> 667 4.162 1.417 1 U 6.613e+03 0.00e+00 - 0 173 179 0 >> 669 0.921 1.778 1 U 2.379e+04 0.00e+00 - 0 56 52 0 >> 670 0.852 1.778 1 U 1.029e+04 0.00e+00 - 0 55 52 0 >> 671 0.921 1.660 1 U 4.851e+04 0.00e+00 - 0 56 54 0 >> 672 0.852 1.662 1 U 4.119e+04 0.00e+00 - 0 55 54 0 >> 673 2.319 2.034 1 U 1.786e+04 0.00e+00 - 0 119 114 0 >> 674 2.032 2.319 1 U 4.319e+04 0.00e+00 - 0 114 119 0 >> 675 3.843 4.255 1 U 1.766e+04 0.00e+00 - 0 41 4 0 >> 676 3.396 4.255 1 U 1.290e+04 0.00e+00 - 0 42 4 0 >> 677 1.991 2.389 1 U 1.704e+04 0.00e+00 - 0 38 34 0 >> 678 1.920 4.484 1 U 1.327e+04 0.00e+00 - 0 165 157 0 >> 679 1.777 4.484 1 U 4.437e+03 0.00e+00 - 0 0 157 0 >> 680 7.607 8.509 1 U 1.748e+03 0.00e+00 - 0 227 197 0 >> 681 8.508 7.610 1 U 1.308e+03 0.00e+00 - 0 197 227 0 >> 682 7.013 8.509 1 U 1.601e+03 0.00e+00 - 0 211 197 0 >> 683 8.632 7.013 1 U 1.248e+03 0.00e+00 - 0 171 0 0 >> 684 1.920 8.633 1 U 1.134e+04 0.00e+00 - 0 165 171 0 >> 686 2.823 1.920 1 U 5.367e+03 0.00e+00 - 0 208 165 0 >> 687 3.019 1.919 1 U 2.933e+03 0.00e+00 - 0 209 0 0 >> 688 2.389 1.646 1 U 4.293e+04 0.00e+00 - 0 34 39 0 >> 689 1.646 2.389 1 U 5.470e+04 0.00e+00 - 0 39 34 0 >> 690 1.646 1.646 1 U -2.170e+07 0.00e+00 - 0 39 39 0 >> 691 3.397 1.646 1 U 9.963e+03 0.00e+00 - 0 42 39 0 >> 692 3.845 1.646 1 U 1.260e+04 0.00e+00 - 0 42 39 0 >> 693 1.646 3.397 1 U 7.497e+03 0.00e+00 - 0 39 42 0 >> 694 1.646 3.845 1 U 7.300e+03 0.00e+00 - 0 39 41 0 >> 695 1.662 2.817 1 U 4.738e+03 0.00e+00 - 0 0 0 0 >> 696 1.778 2.822 1 U 4.323e+03 0.00e+00 - 0 0 0 0 >> 697 2.822 1.774 1 U 3.331e+03 0.00e+00 - 0 0 0 0 >> 698 2.816 1.660 1 U 4.307e+03 0.00e+00 - 0 74 137 0 >> 700 3.396 8.545 1 U 3.099e+03 0.00e+00 - 0 42 2 0 >> 701 2.301 8.545 1 U 1.809e+04 0.00e+00 - 0 0 2 0 >> 702 8.159 4.242 1 U 1.336e+04 0.00e+00 - 0 0 48 0 >> 703 3.164 2.813 1 U 1.192e+03 0.00e+00 - 0 141 74 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 . . 14 ppm . . . 4.76 . . 34337 1 >> 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34337 1 >> >> stop_ >> >>save_ >> ; save_