data_34367 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of peptide 8, characterized by a trans-4-cyclohexyl-Pro, with a dramatic reduction in activity on E. coli ATCC and lost effect on P. aeruginosa. ; _BMRB_accession_number 34367 _BMRB_flat_file_name bmr34367.str _Entry_type original _Submission_date 2019-03-07 _Accession_date 2019-03-07 _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 Brancaccio D. . . 2 Carotenuto A. . . 3 Merlino F. . . 4 Grieco P. . . 5 Novellino E. . . 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" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-10 original BMRB . stop_ _Original_release_date 2019-10-03 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Outcomes of Decorated Prolines in the Discovery of Antimicrobial Peptides from Temporin-L. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31087626 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buommino E. . . 2 Carotenuto A. . . 3 Antignano I. . . 4 Bellavita R. . . 5 Casciaro B. . . 6 Loffredo M. R. . 7 Merlino F. . . 8 Novellino E. . . 9 Mangoni M. L. . 10 Nocera F. P. . 11 Brancaccio D. . . 12 Punzi P. . . 13 Roversi D. . . 14 Ingenito R. . . 15 Bianchi E. . . 16 Grieco P. . . stop_ _Journal_abbreviation Chemmedchem _Journal_volume 14 _Journal_issue 13 _Journal_ISSN 1860-7187 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1283 _Page_last 1290 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name PHE-VAL-TCP-TRP-PHE-SER-LYS-PHE-LEU-GLY-ARG-ILE-LEU-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 1692.120 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 14 _Mol_residue_sequence ; FVXWFSKFLGRILX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 VAL 3 PH6 4 TRP 5 PHE 6 SER 7 LYS 8 PHE 9 LEU 10 GLY 11 ARG 12 ILE 13 LEU 14 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PH6 _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common (4S)-4-cyclohexyl-L-proline _BMRB_code PH6 _PDB_code PH6 _Standard_residue_derivative . _Molecular_mass 197.274 _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 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? N N N . 0 . ? C1 C1 C . 0 . ? C6 C6 C . 0 . ? C5 C5 C . 0 . ? C4 C4 C . 0 . ? C3 C3 C . 0 . ? C2 C2 C . 0 . ? OXT OXT O . 0 . ? HA HA H . 0 . ? HXT HXT H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? H H H . 0 . ? HG2 HG2 H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? H1 H1 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H21 H21 H . 0 . ? H22 H22 H . 0 . ? H51 H51 H . 0 . ? H52 H52 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H31 H31 H . 0 . ? H32 H32 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 CA ? ? SING C OXT ? ? SING CA CB ? ? SING CA N ? ? SING CB CG ? ? SING CG CD ? ? SING CG C1 ? ? SING CD N ? ? SING C1 C6 ? ? SING C1 C2 ? ? SING C6 C5 ? ? SING C5 C4 ? ? SING C4 C3 ? ? SING C3 C2 ? ? SING CA HA ? ? SING OXT HXT ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING N H ? ? SING CG HG2 ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING C1 H1 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C2 H21 ? ? SING C2 H22 ? ? SING C5 H51 ? ? SING C5 H52 ? ? SING C4 H41 ? ? SING C4 H42 ? ? SING C3 H31 ? ? SING C3 H32 ? ? 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 'Pseudis bolbodactyla' 428381 Eukaryota Metazoa Pseudis bolbodactyla 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 '200 mM [U-100% 2H] SDS, 10 % v/v [U-99% 2H] D2O, 2 mM peptide, 90 % v/v H2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling SDS 200 mM '[U-100% 2H]' D2O 10 '% v/v' '[U-99% 2H]' $entity_1 2 mM 'natural abundance' H2O 90 '% v/v' 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert P.' . . 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMR _Version . loop_ _Task processing 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_1D_1H_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _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 5.0 . 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 0.0 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 '1D 1H' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '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 1 PHE HA H 4.327 0.000 . 2 1 1 PHE HB2 H 3.067 0.000 . 3 1 1 PHE HB3 H 3.284 0.000 . 4 1 1 PHE HD1 H 7.236 0.001 . 5 1 1 PHE HD2 H 7.236 0.001 . 6 1 1 PHE HE1 H 7.278 0.002 . 7 1 1 PHE HE2 H 7.278 0.002 . 8 2 2 VAL H H 7.903 0.000 . 9 2 2 VAL HA H 4.204 0.001 . 10 2 2 VAL HB H 1.765 0.000 . 11 2 2 VAL HG1 H 0.740 0.001 . 12 2 2 VAL HG2 H 0.804 0.001 . 13 3 3 PH6 HA H 4.354 0.001 . 14 3 3 PH6 HB2 H 1.696 0.000 . 15 3 3 PH6 HB3 H 1.859 0.000 . 16 3 3 PH6 HD2 H 3.075 0.001 . 17 3 3 PH6 HD3 H 3.653 0.000 . 18 3 3 PH6 HG2 H 1.624 0.000 . 19 4 4 TRP H H 7.667 0.000 . 20 4 4 TRP HA H 4.365 0.000 . 21 4 4 TRP HB2 H 3.208 0.000 . 22 4 4 TRP HB3 H 3.208 0.000 . 23 4 4 TRP HD1 H 7.305 0.000 . 24 4 4 TRP HE1 H 10.090 0.000 . 25 4 4 TRP HE3 H 7.377 0.000 . 26 4 4 TRP HZ2 H 7.419 0.000 . 27 4 4 TRP HZ3 H 6.954 0.000 . 28 4 4 TRP HH2 H 7.023 0.000 . 29 5 5 PHE H H 7.374 0.000 . 30 5 5 PHE HA H 4.353 0.000 . 31 5 5 PHE HB2 H 2.908 0.000 . 32 5 5 PHE HB3 H 3.058 0.000 . 33 5 5 PHE HD1 H 7.071 0.000 . 34 5 5 PHE HD2 H 7.071 0.000 . 35 5 5 PHE HE1 H 7.216 0.000 . 36 5 5 PHE HE2 H 7.216 0.000 . 37 6 6 SER H H 8.038 0.000 . 38 6 6 SER HA H 4.057 0.000 . 39 6 6 SER HB2 H 3.892 0.000 . 40 6 6 SER HB3 H 3.892 0.000 . 41 7 7 LYS H H 7.913 0.000 . 42 7 7 LYS HA H 4.091 0.000 . 43 7 7 LYS HB2 H 1.805 0.000 . 44 7 7 LYS HB3 H 1.805 0.000 . 45 7 7 LYS HG2 H 1.285 0.000 . 46 7 7 LYS HG3 H 1.285 0.000 . 47 7 7 LYS HD2 H 1.606 0.000 . 48 7 7 LYS HD3 H 1.606 0.000 . 49 7 7 LYS HE2 H 2.900 0.000 . 50 7 7 LYS HE3 H 2.900 0.000 . 51 7 7 LYS HZ H 7.399 0.000 . 52 8 8 PHE H H 7.911 0.000 . 53 8 8 PHE HA H 4.360 0.000 . 54 8 8 PHE HB2 H 3.083 0.000 . 55 8 8 PHE HB3 H 3.083 0.000 . 56 8 8 PHE HD1 H 7.154 0.000 . 57 8 8 PHE HD2 H 7.154 0.000 . 58 8 8 PHE HE1 H 7.190 0.003 . 59 8 8 PHE HE2 H 7.190 0.003 . 60 9 9 LEU H H 8.092 0.000 . 61 9 9 LEU HA H 3.880 0.000 . 62 9 9 LEU HB2 H 1.473 0.000 . 63 9 9 LEU HB3 H 1.695 0.000 . 64 9 9 LEU HG H 1.396 0.000 . 65 9 9 LEU HD1 H 0.866 0.000 . 66 9 9 LEU HD2 H 0.866 0.000 . 67 10 10 GLY H H 8.161 0.000 . 68 10 10 GLY HA2 H 3.870 0.000 . 69 10 10 GLY HA3 H 3.775 0.000 . 70 11 11 ARG H H 7.666 0.000 . 71 11 11 ARG HA H 4.169 0.000 . 72 11 11 ARG HB2 H 1.940 0.001 . 73 11 11 ARG HB3 H 1.940 0.001 . 74 11 11 ARG HG2 H 1.616 0.000 . 75 11 11 ARG HG3 H 1.704 0.000 . 76 11 11 ARG HD2 H 3.178 0.000 . 77 11 11 ARG HD3 H 3.217 0.000 . 78 11 11 ARG HE H 7.242 0.000 . 79 12 12 ILE H H 7.608 0.000 . 80 12 12 ILE HA H 3.968 0.000 . 81 12 12 ILE HB H 1.728 0.000 . 82 12 12 ILE HG12 H 1.068 0.001 . 83 12 12 ILE HG13 H 1.370 0.000 . 84 12 12 ILE HG2 H 0.807 0.000 . 85 12 12 ILE HD1 H 0.687 0.000 . 86 13 13 LEU H H 7.976 0.000 . 87 13 13 LEU HA H 4.270 0.000 . 88 13 13 LEU HB2 H 1.709 0.001 . 89 13 13 LEU HB3 H 1.709 0.001 . 90 13 13 LEU HG H 1.556 0.000 . 91 13 13 LEU HD1 H 0.870 0.001 . 92 13 13 LEU HD2 H 0.870 0.001 . 93 14 14 NH2 HN1 H 7.034 0.000 . 94 14 14 NH2 HN2 H 6.953 0.001 . 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 34367 >> _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 >> 2 4.365 7.305 1 U 2.289e+04 0.00e+00 - 0 63 74 0 >> 3 4.365 7.667 1 U 1.727e+04 0.00e+00 - 0 63 61 0 >> 5 3.208 7.667 1 U 1.008e+04 0.00e+00 - 0 67 61 0 >> 7 7.305 10.090 1 U 6.690e+04 0.00e+00 - 0 74 78 0 >> 9 7.305 7.305 1 U 7.974e+05 0.00e+00 - 0 74 74 0 >> 10 7.419 7.419 1 U 5.507e+05 0.00e+00 - 0 81 81 0 >> 14 6.954 6.954 1 U 4.932e+05 0.00e+00 - 0 79 79 0 >> 16 7.377 7.377 1 U -3.358e+05 0.00e+00 - 0 75 75 0 >> 23 4.057 8.038 1 U 2.559e+04 0.00e+00 - 0 110 108 0 >> 24 3.892 8.038 1 U 3.439e+04 0.00e+00 - 0 114 108 0 >> 32 4.203 7.903 1 U 2.311e+04 0.00e+00 - 0 27 25 0 >> 33 1.765 7.903 1 U 4.224e+04 0.00e+00 - 0 29 25 0 >> 38 3.208 7.305 1 U 3.369e+04 0.00e+00 - 0 67 74 0 >> 39 4.353 7.374 1 U 3.116e+04 0.00e+00 - 0 87 85 0 >> 41 3.058 7.374 1 U 9.158e+03 0.00e+00 - 0 90 85 0 >> 42 2.908 7.374 1 U 5.771e+03 0.00e+00 - 0 89 85 0 >> 49 2.908 8.038 1 U 1.094e+04 0.00e+00 - 0 89 108 0 >> 50 4.360 7.911 1 U 2.355e+04 0.00e+00 - 0 146 144 0 >> 51 3.083 7.911 1 U 7.399e+04 0.00e+00 - 0 150 144 0 >> 53 3.880 8.092 1 U 1.926e+04 0.00e+00 - 0 169 167 0 >> 55 1.473 8.092 1 U 1.225e+04 0.00e+00 - 0 171 167 0 >> 56 1.396 8.092 1 U 2.136e+03 0.00e+00 - 0 175 167 0 >> 57 0.866 8.092 1 U 1.397e+04 0.00e+00 - 0 186 167 0 >> 63 4.091 7.913 1 U 3.519e+04 0.00e+00 - 0 120 118 0 >> 67 1.805 7.913 1 U 3.867e+04 0.00e+00 - 0 124 118 0 >> 68 1.606 7.913 1 U 8.823e+03 0.00e+00 - 0 132 118 0 >> 70 1.285 7.913 1 U 1.811e+04 0.00e+00 - 0 128 118 0 >> 76 4.169 7.666 1 U 3.088e+04 0.00e+00 - 0 198 196 0 >> 78 1.704 7.666 1 U 2.130e+04 0.00e+00 - 0 205 196 0 >> 79 1.616 7.666 1 U 1.192e+04 0.00e+00 - 0 204 196 0 >> 81 3.058 7.071 1 U 3.722e+04 0.00e+00 - 0 90 104 0 >> 82 4.353 7.071 1 U 3.420e+04 0.00e+00 - 0 87 104 0 >> 83 4.360 7.154 1 U 5.180e+04 0.00e+00 - 0 146 163 0 >> 85 3.083 7.154 1 U 6.327e+04 0.00e+00 - 0 150 163 0 >> 92 3.775 7.666 1 U 1.267e+04 0.00e+00 - 0 192 196 0 >> 93 3.870 7.666 1 U 1.970e+04 0.00e+00 - 0 191 196 0 >> 94 3.870 8.161 1 U 6.786e+04 0.00e+00 - 0 191 189 0 >> 95 3.775 8.161 1 U 4.377e+04 0.00e+00 - 0 192 189 0 >> 99 3.968 7.608 1 U 2.898e+04 0.00e+00 - 0 226 224 0 >> 107 0.807 7.608 1 U 1.947e+04 0.00e+00 - 0 229 224 0 >> 108 0.687 7.608 1 U 8.325e+03 0.00e+00 - 0 238 224 0 >> 109 4.270 7.976 1 U 3.203e+04 0.00e+00 - 0 247 245 0 >> 110 1.709 7.976 1 U 6.935e+04 0.00e+00 - 0 251 245 0 >> 111 1.556 7.976 1 U 2.461e+04 0.00e+00 - 0 253 245 0 >> 112 0.870 7.976 1 U 2.986e+04 0.00e+00 - 0 264 245 0 >> 115 4.353 8.038 1 U 1.842e+04 0.00e+00 - 0 87 108 0 >> 116 0.807 7.976 1 U 1.439e+04 0.00e+00 - 0 229 245 0 >> 144 3.284 7.903 1 U 1.292e+04 0.00e+00 - 0 7 25 0 >> 149 10.090 7.419 1 U 4.274e+04 0.00e+00 - 0 78 81 0 >> 150 10.090 7.305 1 U 7.957e+04 0.00e+00 - 0 78 74 0 >> 169 8.092 8.092 1 U 9.115e+04 0.00e+00 - 0 167 167 0 >> 170 8.038 8.038 1 U 1.866e+05 0.00e+00 - 0 108 108 0 >> 171 8.161 8.161 1 U 1.909e+05 0.00e+00 - 0 189 189 0 >> 172 7.976 7.976 1 U 2.349e+05 0.00e+00 - 0 245 245 0 >> 173 7.911 7.911 1 U 1.252e+07 0.00e+00 - 0 144 144 0 >> 174 7.903 7.903 1 U -2.121e+06 0.00e+00 - 0 25 25 0 >> 175 7.913 7.913 1 U -1.033e+07 0.00e+00 - 0 118 118 0 >> 176 7.667 7.667 1 U 1.112e+05 0.00e+00 - 0 61 61 0 >> 177 7.666 7.666 1 U 8.958e+04 0.00e+00 - 0 196 196 0 >> 178 7.608 7.608 1 U 2.094e+05 0.00e+00 - 0 224 224 0 >> 185 7.399 7.399 1 U 2.091e+05 0.00e+00 - 0 138 138 0 >> 186 7.374 7.374 1 U 7.787e+05 0.00e+00 - 0 85 85 0 >> 187 7.242 7.242 1 U 1.122e+06 0.00e+00 - 0 212 212 0 >> 188 7.071 7.071 1 U 1.500e+06 0.00e+00 - 0 104 104 0 >> 189 7.154 7.154 1 U 2.443e+06 0.00e+00 - 0 163 163 0 >> 193 10.090 10.090 1 U 3.378e+05 0.00e+00 - 0 78 78 0 >> 202 7.911 8.161 1 U 7.821e+03 0.00e+00 - 0 144 189 0 >> 203 8.161 7.911 1 U 8.153e+03 0.00e+00 - 0 189 144 0 >> 206 8.092 8.161 1 U 2.420e+04 0.00e+00 - 0 167 189 0 >> 207 8.161 8.092 1 U 1.967e+04 0.00e+00 - 0 189 167 0 >> 208 8.092 7.911 1 U 2.143e+04 0.00e+00 - 0 167 144 0 >> 209 7.911 8.092 1 U 2.018e+04 0.00e+00 - 0 144 167 0 >> 210 8.038 7.913 1 U 2.143e+04 0.00e+00 - 0 108 118 0 >> 211 7.913 8.038 1 U 2.446e+04 0.00e+00 - 0 118 108 0 >> 224 7.154 8.092 1 U 5.608e+03 0.00e+00 - 0 163 167 0 >> 225 8.092 7.154 1 U 1.064e+04 0.00e+00 - 0 167 163 0 >> 229 7.667 7.305 1 U 7.920e+03 0.00e+00 - 0 61 74 0 >> 233 7.911 7.154 1 U 1.775e+04 0.00e+00 - 0 144 163 0 >> 234 7.154 7.911 1 U 1.122e+04 0.00e+00 - 0 163 144 0 >> 244 0.687 0.687 1 U 1.405e+06 0.00e+00 - 0 238 238 0 >> 245 0.739 0.739 1 U 1.992e+06 0.00e+00 - 0 30 30 0 >> 246 0.870 0.870 1 U 3.147e+06 0.00e+00 - 0 264 264 0 >> 247 0.807 0.807 1 U -1.833e+06 0.00e+00 - 0 229 229 0 >> 248 1.285 1.285 1 U 1.094e+06 0.00e+00 - 0 128 128 0 >> 250 1.396 1.396 1 U 7.018e+04 0.00e+00 - 0 175 175 0 >> 251 1.473 1.473 1 U 1.242e+05 0.00e+00 - 0 171 171 0 >> 252 1.695 1.695 1 U -4.834e+08 0.00e+00 - 0 172 172 0 >> 254 1.606 1.606 1 U 2.907e+06 0.00e+00 - 0 132 132 0 >> 255 1.616 1.616 1 U -3.473e+06 0.00e+00 - 0 204 204 0 >> 256 1.704 1.704 1 U -1.759e+08 0.00e+00 - 0 205 205 0 >> 257 1.805 1.805 1 U 5.457e+05 0.00e+00 - 0 124 124 0 >> 258 1.940 1.940 1 U 4.139e+05 0.00e+00 - 0 202 202 0 >> 259 1.859 1.859 1 U 1.575e+05 0.00e+00 - 0 48 48 0 >> 260 1.624 1.624 1 U 2.611e+06 0.00e+00 - 0 51 51 0 >> 261 2.908 2.908 1 U 2.474e+05 0.00e+00 - 0 89 89 0 >> 262 2.900 2.900 1 U 1.126e+06 0.00e+00 - 0 136 136 0 >> 263 3.083 3.083 1 U 1.028e+05 0.00e+00 - 0 150 150 0 >> 264 3.058 3.058 1 U 4.002e+05 0.00e+00 - 0 90 90 0 >> 266 3.208 3.208 1 U -3.261e+05 0.00e+00 - 0 67 67 0 >> 268 3.178 3.178 1 U 3.463e+05 0.00e+00 - 0 208 208 0 >> 269 3.217 3.217 1 U 7.129e+05 0.00e+00 - 0 209 209 0 >> 271 3.284 3.284 1 U 2.544e+05 0.00e+00 - 0 7 7 0 >> 272 3.870 3.870 1 U 6.722e+05 0.00e+00 - 0 191 191 0 >> 273 3.775 3.775 1 U 1.007e+05 0.00e+00 - 0 192 192 0 >> 274 4.203 4.203 1 U 2.619e+05 0.00e+00 - 0 27 27 0 >> 275 3.968 3.968 1 U 1.621e+06 0.00e+00 - 0 226 226 0 >> 276 3.892 3.892 1 U 4.544e+05 0.00e+00 - 0 114 114 0 >> 278 4.091 4.091 1 U 4.551e+05 0.00e+00 - 0 120 120 0 >> 279 4.169 4.169 1 U 5.538e+05 0.00e+00 - 0 198 198 0 >> 280 4.353 4.353 1 U -2.045e+07 0.00e+00 - 0 87 87 0 >> 281 4.354 4.354 1 U 2.535e+07 0.00e+00 - 0 45 45 0 >> 282 4.270 4.270 1 U 6.388e+05 0.00e+00 - 0 247 247 0 >> 283 4.360 4.360 1 U -7.345e+06 0.00e+00 - 0 146 146 0 >> 284 4.365 4.365 1 U 2.842e+06 0.00e+00 - 0 63 63 0 >> 289 3.058 4.353 1 U 3.564e+03 0.00e+00 - 0 90 87 0 >> 291 1.695 4.057 1 U 1.639e+04 0.00e+00 - 0 172 110 0 >> 292 1.473 4.057 1 U 5.279e+03 0.00e+00 - 0 171 110 0 >> 295 1.709 1.709 1 U 8.558e+07 0.00e+00 - 0 251 251 0 >> 299 1.709 3.775 1 U 6.323e+03 0.00e+00 - 0 251 192 0 >> 301 1.709 3.870 1 U 2.732e+04 0.00e+00 - 0 251 191 0 >> 302 4.327 4.327 1 U 6.423e+05 0.00e+00 - 0 4 4 0 >> 303 3.284 4.327 1 U 5.230e+04 0.00e+00 - 0 7 4 0 >> 313 4.327 3.284 1 U 3.363e+04 0.00e+00 - 0 4 7 0 >> 316 1.704 3.178 1 U 2.816e+04 0.00e+00 - 0 205 208 0 >> 317 1.704 3.217 1 U 2.512e+04 0.00e+00 - 0 205 209 0 >> 318 3.217 1.704 1 U 2.339e+04 0.00e+00 - 0 209 205 0 >> 319 3.217 1.616 1 U 2.073e+04 0.00e+00 - 0 209 204 0 >> 322 3.178 1.704 1 U 1.778e+04 0.00e+00 - 0 208 205 0 >> 323 3.178 1.616 1 U 1.828e+04 0.00e+00 - 0 208 204 0 >> 325 1.285 2.900 1 U 2.645e+04 0.00e+00 - 0 128 136 0 >> 327 2.900 1.285 1 U 1.623e+04 0.00e+00 - 0 136 128 0 >> 328 1.606 2.900 1 U 5.654e+04 0.00e+00 - 0 132 136 0 >> 329 2.900 1.606 1 U 5.354e+04 0.00e+00 - 0 136 132 0 >> 330 1.728 7.608 1 U 1.452e+04 0.00e+00 - 0 228 224 0 >> 331 1.370 7.608 1 U 1.973e+04 0.00e+00 - 0 236 224 0 >> 332 1.067 7.608 1 U 2.086e+04 0.00e+00 - 0 235 224 0 >> 338 1.940 4.169 1 U 9.153e+04 0.00e+00 - 0 202 198 0 >> 339 4.169 1.940 1 U 5.515e+04 0.00e+00 - 0 198 202 0 >> 340 4.169 1.704 1 U 2.476e+04 0.00e+00 - 0 198 205 0 >> 341 4.169 1.616 1 U 2.357e+04 0.00e+00 - 0 198 204 0 >> 342 3.217 1.940 1 U 1.362e+04 0.00e+00 - 0 209 202 0 >> 343 3.178 1.940 1 U 1.251e+04 0.00e+00 - 0 208 202 0 >> 344 1.616 3.178 1 U 2.637e+04 0.00e+00 - 0 204 208 0 >> 345 1.616 3.217 1 U 2.476e+04 0.00e+00 - 0 204 209 0 >> 347 2.908 3.058 1 U 4.319e+04 0.00e+00 - 0 89 90 0 >> 348 3.058 2.908 1 U 3.749e+04 0.00e+00 - 0 90 89 0 >> 352 3.178 3.217 1 U 2.734e+05 0.00e+00 - 0 208 209 0 >> 353 3.217 3.178 1 U 3.637e+05 0.00e+00 - 0 209 208 0 >> 358 1.616 1.704 1 U 4.095e+05 0.00e+00 - 0 204 205 0 >> 359 1.616 1.940 1 U 4.216e+04 0.00e+00 - 0 204 202 0 >> 360 1.704 1.616 1 U 2.887e+05 0.00e+00 - 0 205 204 0 >> 361 1.940 1.616 1 U 4.512e+04 0.00e+00 - 0 202 204 0 >> 362 1.695 1.473 1 U 6.308e+04 0.00e+00 - 0 172 171 0 >> 363 1.473 1.695 1 U 7.943e+04 0.00e+00 - 0 171 172 0 >> 364 1.695 1.396 1 U 9.463e+03 0.00e+00 - 0 172 175 0 >> 365 1.396 1.695 1 U 1.776e+04 0.00e+00 - 0 175 172 0 >> 366 1.396 1.473 1 U 1.142e+04 0.00e+00 - 0 175 171 0 >> 367 1.473 1.396 1 U 9.418e+03 0.00e+00 - 0 171 175 0 >> 370 1.940 1.704 1 U 6.190e+04 0.00e+00 - 0 202 205 0 >> 371 1.704 1.940 1 U 5.151e+04 0.00e+00 - 0 205 202 0 >> 372 1.606 1.805 1 U 4.255e+04 0.00e+00 - 0 132 124 0 >> 373 1.805 1.606 1 U 5.768e+04 0.00e+00 - 0 124 132 0 >> 375 1.805 1.285 1 U 4.210e+04 0.00e+00 - 0 124 128 0 >> 377 1.285 1.805 1 U 4.062e+04 0.00e+00 - 0 128 124 0 >> 379 1.285 1.606 1 U 6.717e+04 0.00e+00 - 0 128 132 0 >> 381 1.606 1.285 1 U 4.538e+04 0.00e+00 - 0 132 128 0 >> 382 4.353 3.058 1 U 9.391e+03 0.00e+00 - 0 87 90 0 >> 384 3.178 4.169 1 U 1.020e+04 0.00e+00 - 0 208 198 0 >> 385 3.217 4.169 1 U 1.737e+04 0.00e+00 - 0 209 198 0 >> 386 4.169 3.217 1 U 1.455e+04 0.00e+00 - 0 198 209 0 >> 387 4.169 3.178 1 U 1.478e+04 0.00e+00 - 0 198 208 0 >> 389 4.365 3.208 1 U 3.617e+04 0.00e+00 - 0 63 67 0 >> 391 4.360 3.083 1 U 4.803e+04 0.00e+00 - 0 146 150 0 >> 393 3.083 4.360 1 U 6.826e+04 0.00e+00 - 0 150 146 0 >> 394 3.208 4.365 1 U 5.384e+04 0.00e+00 - 0 67 63 0 >> 396 2.908 4.353 1 U 2.217e+04 0.00e+00 - 0 89 87 0 >> 397 4.353 2.908 1 U 1.432e+04 0.00e+00 - 0 87 89 0 >> 400 3.775 3.870 1 U 9.825e+04 0.00e+00 - 0 192 191 0 >> 401 3.870 3.775 1 U 6.770e+04 0.00e+00 - 0 191 192 0 >> 404 1.067 1.067 1 U 2.062e+05 0.00e+00 - 0 235 235 0 >> 405 1.370 1.370 1 U 2.345e+05 0.00e+00 - 0 236 236 0 >> 406 1.728 1.728 1 U -5.184e+06 0.00e+00 - 0 228 228 0 >> 409 1.370 7.976 1 U 1.001e+04 0.00e+00 - 0 236 245 0 >> 410 0.807 0.687 1 U 4.805e+04 0.00e+00 - 0 229 238 0 >> 411 1.067 0.687 1 U 4.062e+04 0.00e+00 - 0 235 238 0 >> 412 1.370 0.687 1 U 3.998e+04 0.00e+00 - 0 236 238 0 >> 413 0.687 0.807 1 U 1.005e+05 0.00e+00 - 0 238 229 0 >> 414 0.687 1.067 1 U 3.572e+04 0.00e+00 - 0 238 235 0 >> 415 0.687 1.370 1 U 1.697e+04 0.00e+00 - 0 238 236 0 >> 416 0.807 1.067 1 U 3.740e+04 0.00e+00 - 0 229 235 0 >> 417 0.807 1.370 1 U 2.497e+04 0.00e+00 - 0 229 236 0 >> 418 1.067 1.370 1 U 7.499e+04 0.00e+00 - 0 235 236 0 >> 419 1.067 0.807 1 U 5.772e+04 0.00e+00 - 0 235 229 0 >> 420 1.370 0.807 1 U 3.350e+04 0.00e+00 - 0 236 229 0 >> 421 1.370 1.067 1 U 7.199e+04 0.00e+00 - 0 236 235 0 >> 422 1.728 1.067 1 U 1.110e+04 0.00e+00 - 0 228 235 0 >> 423 1.728 0.807 1 U 9.245e+04 0.00e+00 - 0 228 229 0 >> 424 1.728 0.687 1 U 8.580e+03 0.00e+00 - 0 228 238 0 >> 425 1.728 1.370 1 U 8.937e+03 0.00e+00 - 0 228 236 0 >> 426 0.687 1.728 1 U 9.374e+03 0.00e+00 - 0 238 228 0 >> 427 0.807 1.728 1 U 5.981e+04 0.00e+00 - 0 229 228 0 >> 428 1.067 1.728 1 U 1.308e+04 0.00e+00 - 0 235 228 0 >> 429 1.370 1.728 1 U 9.312e+03 0.00e+00 - 0 236 228 0 >> 430 1.709 0.870 1 U 3.427e+05 0.00e+00 - 0 251 264 0 >> 431 0.870 1.709 1 U 2.366e+05 0.00e+00 - 0 264 251 0 >> 432 0.687 3.968 1 U 1.878e+04 0.00e+00 - 0 238 226 0 >> 433 0.807 3.968 1 U 5.277e+04 0.00e+00 - 0 229 226 0 >> 434 1.067 3.968 1 U 2.391e+04 0.00e+00 - 0 235 226 0 >> 435 1.370 3.968 1 U 1.741e+04 0.00e+00 - 0 236 226 0 >> 436 1.728 3.968 1 U 1.329e+04 0.00e+00 - 0 228 226 0 >> 437 3.968 0.687 1 U 1.819e+04 0.00e+00 - 0 226 238 0 >> 438 3.968 0.807 1 U 6.108e+04 0.00e+00 - 0 226 229 0 >> 439 3.968 1.067 1 U 1.614e+04 0.00e+00 - 0 226 235 0 >> 440 3.968 1.370 1 U 1.228e+04 0.00e+00 - 0 226 236 0 >> 441 3.968 1.728 1 U 1.085e+04 0.00e+00 - 0 226 228 0 >> 443 4.354 1.624 1 U 1.265e+04 0.00e+00 - 0 45 51 0 >> 444 4.354 1.859 1 U 1.643e+04 0.00e+00 - 0 45 48 0 >> 447 0.739 4.203 1 U 5.005e+04 0.00e+00 - 0 30 27 0 >> 448 1.765 1.765 1 U 6.451e+05 0.00e+00 - 0 29 29 0 >> 449 0.739 1.765 1 U 5.090e+04 0.00e+00 - 0 30 29 0 >> 450 1.765 0.739 1 U 7.714e+04 0.00e+00 - 0 29 30 0 >> 451 4.203 0.739 1 U 5.823e+04 0.00e+00 - 0 27 30 0 >> 452 1.765 4.203 1 U 2.876e+04 0.00e+00 - 0 29 27 0 >> 453 2.900 1.805 1 U 9.158e+03 0.00e+00 - 0 136 124 0 >> 454 0.870 4.270 1 U 1.354e+05 0.00e+00 - 0 264 247 0 >> 455 4.270 0.870 1 U 1.503e+05 0.00e+00 - 0 247 264 0 >> 457 4.270 1.709 1 U 4.410e+04 0.00e+00 - 0 247 251 0 >> 458 1.709 4.270 1 U 6.344e+04 0.00e+00 - 0 251 247 0 >> 468 7.023 7.419 1 U 7.190e+04 0.00e+00 - 0 82 81 0 >> 469 7.023 7.023 1 U 4.400e+05 0.00e+00 - 0 82 82 0 >> 470 7.377 6.954 1 U 4.999e+04 0.00e+00 - 0 75 79 0 >> 474 3.880 3.880 1 U -5.507e+05 0.00e+00 - 0 169 169 0 >> 479 7.154 4.360 1 U 3.638e+04 0.00e+00 - 0 163 146 0 >> 482 7.071 4.353 1 U 1.918e+04 0.00e+00 - 0 104 87 0 >> 483 7.305 4.365 1 U 1.582e+04 0.00e+00 - 0 74 63 0 >> 484 7.374 4.353 1 U 2.029e+04 0.00e+00 - 0 85 87 0 >> 488 7.237 7.237 1 U 3.448e+06 0.00e+00 - 0 21 21 0 >> 492 7.911 4.360 1 U 4.737e+04 0.00e+00 - 0 144 146 0 >> 493 8.092 4.360 1 U 1.202e+04 0.00e+00 - 0 167 146 0 >> 504 7.976 4.169 1 U 5.472e+03 0.00e+00 - 0 245 198 0 >> 505 8.038 4.353 1 U 1.672e+04 0.00e+00 - 0 108 87 0 >> 507 7.666 4.169 1 U 3.954e+04 0.00e+00 - 0 196 198 0 >> 509 7.913 4.091 1 U 2.041e+04 0.00e+00 - 0 118 120 0 >> 511 8.161 4.091 1 U 1.052e+04 0.00e+00 - 0 189 120 0 >> 512 8.038 4.057 1 U 2.034e+04 0.00e+00 - 0 108 110 0 >> 513 8.038 3.892 1 U 1.954e+04 0.00e+00 - 0 108 114 0 >> 517 8.092 3.880 1 U 1.454e+04 0.00e+00 - 0 167 169 0 >> 518 8.161 3.775 1 U 2.285e+04 0.00e+00 - 0 189 192 0 >> 519 8.161 3.870 1 U 4.419e+04 0.00e+00 - 0 189 191 0 >> 521 7.976 3.968 1 U 1.775e+04 0.00e+00 - 0 245 226 0 >> 522 7.903 4.203 1 U 1.959e+04 0.00e+00 - 0 25 27 0 >> 523 7.913 3.892 1 U 1.081e+04 0.00e+00 - 0 118 114 0 >> 527 7.608 3.968 1 U 3.145e+04 0.00e+00 - 0 224 226 0 >> 531 7.903 3.284 1 U 1.051e+04 0.00e+00 - 0 25 7 0 >> 539 7.667 3.208 1 U 1.202e+04 0.00e+00 - 0 61 67 0 >> 541 7.305 3.208 1 U 1.213e+04 0.00e+00 - 0 74 67 0 >> 542 7.242 3.178 1 U 2.924e+04 0.00e+00 - 0 212 208 0 >> 543 7.242 3.217 1 U 2.722e+04 0.00e+00 - 0 212 209 0 >> 549 7.154 3.083 1 U 2.908e+04 0.00e+00 - 0 163 150 0 >> 553 7.071 3.058 1 U 1.396e+04 0.00e+00 - 0 104 90 0 >> 556 8.038 2.908 1 U 5.777e+03 0.00e+00 - 0 108 89 0 >> 557 7.374 2.908 1 U 1.925e+03 0.00e+00 - 0 85 89 0 >> 558 7.399 2.900 1 U 1.929e+04 0.00e+00 - 0 138 136 0 >> 559 7.071 2.908 1 U 1.402e+04 0.00e+00 - 0 104 89 0 >> 560 7.374 3.058 1 U 3.687e+03 0.00e+00 - 0 85 90 0 >> 562 3.880 1.473 1 U 1.497e+04 0.00e+00 - 0 169 171 0 >> 563 3.880 1.396 1 U 3.690e+03 0.00e+00 - 0 169 175 0 >> 564 3.880 1.695 1 U 3.742e+04 0.00e+00 - 0 169 172 0 >> 565 1.695 3.880 1 U 1.671e+04 0.00e+00 - 0 172 169 0 >> 566 1.473 3.880 1 U 1.847e+04 0.00e+00 - 0 171 169 0 >> 567 1.396 3.880 1 U 5.426e+03 0.00e+00 - 0 175 169 0 >> 570 4.091 1.285 1 U 2.208e+04 0.00e+00 - 0 120 128 0 >> 571 4.091 1.805 1 U 4.403e+04 0.00e+00 - 0 120 124 0 >> 572 1.805 4.091 1 U 6.872e+04 0.00e+00 - 0 124 120 0 >> 573 1.606 4.091 1 U 1.693e+04 0.00e+00 - 0 132 120 0 >> 575 4.091 1.606 1 U 1.459e+04 0.00e+00 - 0 120 132 0 >> 576 1.285 4.091 1 U 3.359e+04 0.00e+00 - 0 128 120 0 >> 585 7.903 1.765 1 U 3.160e+04 0.00e+00 - 0 25 29 0 >> 586 7.666 1.940 1 U 4.049e+04 0.00e+00 - 0 196 202 0 >> 588 7.911 1.805 1 U 5.375e+03 0.00e+00 - 0 144 124 0 >> 591 7.913 1.805 1 U 3.155e+04 0.00e+00 - 0 118 124 0 >> 592 7.976 1.728 1 U 9.682e+03 0.00e+00 - 0 245 228 0 >> 595 7.608 1.728 1 U 1.076e+04 0.00e+00 - 0 224 228 0 >> 596 7.976 1.709 1 U 4.228e+04 0.00e+00 - 0 245 251 0 >> 597 7.666 1.704 1 U 1.835e+04 0.00e+00 - 0 196 205 0 >> 601 8.092 1.695 1 U 3.393e+04 0.00e+00 - 0 167 172 0 >> 603 8.092 1.473 1 U 9.096e+03 0.00e+00 - 0 167 171 0 >> 604 8.092 1.396 1 U 1.021e+03 0.00e+00 - 0 167 175 0 >> 605 8.161 1.695 1 U 1.638e+04 0.00e+00 - 0 189 172 0 >> 606 8.161 1.473 1 U 6.068e+03 0.00e+00 - 0 189 171 0 >> 607 8.161 1.396 1 U 9.503e+02 0.00e+00 - 0 189 175 0 >> 615 7.608 1.370 1 U 1.441e+04 0.00e+00 - 0 224 236 0 >> 618 7.976 1.370 1 U 7.352e+03 0.00e+00 - 0 245 236 0 >> 619 7.976 0.870 1 U 3.308e+04 0.00e+00 - 0 245 264 0 >> 620 7.976 0.807 1 U 1.687e+04 0.00e+00 - 0 245 229 0 >> 621 7.976 0.687 1 U 3.952e+03 0.00e+00 - 0 245 238 0 >> 622 7.608 0.687 1 U 7.681e+03 0.00e+00 - 0 224 238 0 >> 623 7.608 0.807 1 U 2.285e+04 0.00e+00 - 0 224 229 0 >> 641 4.203 1.765 1 U 2.254e+04 0.00e+00 - 0 27 29 0 >> 650 4.270 7.034 1 U 8.706e+03 0.00e+00 - 0 247 310 0 >> 651 1.709 7.034 1 U 1.289e+04 0.00e+00 - 0 251 310 0 >> 659 1.695 8.092 1 U 4.150e+04 0.00e+00 - 0 172 167 0 >> 667 4.057 7.913 1 U -1.133e+03 0.00e+00 - 0 110 118 0 >> 668 3.892 7.913 1 U 1.302e+04 0.00e+00 - 0 114 118 0 >> 669 3.058 8.038 1 U 1.153e+04 0.00e+00 - 0 90 108 0 >> 683 2.900 7.399 1 U 2.736e+04 0.00e+00 - 0 136 138 0 >> 684 3.083 8.092 1 U 2.007e+04 0.00e+00 - 0 150 167 0 >> 686 4.360 8.092 1 U 1.063e+04 0.00e+00 - 0 146 167 0 >> 695 1.695 8.161 1 U 2.310e+04 0.00e+00 - 0 172 189 0 >> 696 1.473 8.161 1 U 1.015e+04 0.00e+00 - 0 171 189 0 >> 697 1.396 8.161 1 U 1.838e+03 0.00e+00 - 0 175 189 0 >> 698 0.866 8.161 1 U 1.008e+04 0.00e+00 - 0 186 189 0 >> 704 3.208 7.071 1 U 8.533e+03 0.00e+00 - 0 67 104 0 >> 718 3.217 7.242 1 U 3.139e+04 0.00e+00 - 0 209 212 0 >> 726 3.178 7.242 1 U 3.200e+04 0.00e+00 - 0 208 212 0 >> 749 4.057 8.092 1 U 6.503e+03 0.00e+00 - 0 110 167 0 >> 751 4.091 8.161 1 U 1.174e+04 0.00e+00 - 0 120 189 0 >> 752 3.880 7.976 1 U 9.793e+03 0.00e+00 - 0 169 245 0 >> 765 2.908 7.071 1 U 3.922e+04 0.00e+00 - 0 89 104 0 >> 766 7.666 8.161 1 U 2.327e+04 0.00e+00 - 0 196 189 0 >> 767 2.908 7.216 1 U 1.072e+04 0.00e+00 - 0 89 105 0 >> 770 3.083 7.193 1 U 2.258e+04 0.00e+00 - 0 150 164 0 >> 773 3.968 7.976 1 U 1.714e+04 0.00e+00 - 0 226 245 0 >> 774 7.608 7.976 1 U 3.563e+04 0.00e+00 - 0 224 245 0 >> 776 4.203 3.653 1 U 3.531e+04 0.00e+00 - 0 27 301 0 >> 777 3.653 4.203 1 U 5.502e+04 0.00e+00 - 0 301 27 0 >> 778 3.653 3.653 1 U 1.576e+05 0.00e+00 - 0 301 301 0 >> 779 1.624 3.653 1 U 1.510e+04 0.00e+00 - 0 51 301 0 >> 780 3.653 1.624 1 U 1.708e+04 0.00e+00 - 0 301 51 0 >> 781 3.653 1.859 1 U 1.313e+04 0.00e+00 - 0 301 48 0 >> 782 1.859 3.653 1 U 1.507e+04 0.00e+00 - 0 48 301 0 >> 783 3.284 7.237 1 U 4.677e+04 0.00e+00 - 0 7 21 0 >> 784 4.327 7.237 1 U 5.743e+04 0.00e+00 - 0 4 21 0 >> 785 0.739 7.903 1 U 1.591e+04 0.00e+00 - 0 30 25 0 >> 786 7.903 0.739 1 U 1.667e+04 0.00e+00 - 0 25 30 0 >> 787 7.023 6.954 1 U 2.275e+05 0.00e+00 - 0 82 79 0 >> 788 6.954 7.023 1 U 2.150e+05 0.00e+00 - 0 79 82 0 >> 789 6.954 7.377 1 U 6.158e+04 0.00e+00 - 0 79 75 0 >> 790 7.419 7.023 1 U 5.707e+04 0.00e+00 - 0 81 82 0 >> 792 3.208 7.377 1 U 3.977e+04 0.00e+00 - 0 67 75 0 >> 793 4.057 4.057 1 U 1.503e+05 0.00e+00 - 0 110 110 0 >> 794 1.940 7.666 1 U 5.457e+04 0.00e+00 - 0 202 196 0 >> 795 0.866 0.866 1 U 3.124e+06 0.00e+00 - 0 186 186 0 >> 796 3.880 0.866 1 U 4.460e+04 0.00e+00 - 0 169 186 0 >> 797 4.203 3.075 1 U 3.381e+04 0.00e+00 - 0 27 300 0 >> 798 3.075 3.075 1 U 5.206e+05 0.00e+00 - 0 300 300 0 >> 799 3.075 1.859 1 U 1.334e+04 0.00e+00 - 0 300 48 0 >> 800 3.653 3.075 1 U 4.126e+04 0.00e+00 - 0 301 300 0 >> 801 3.075 3.653 1 U 4.403e+04 0.00e+00 - 0 300 301 0 >> 802 4.169 7.608 1 U 1.514e+04 0.00e+00 - 0 198 224 0 >> 803 4.327 7.903 1 U 8.942e+04 0.00e+00 - 0 4 25 0 >> 804 8.161 7.666 1 U 2.144e+04 0.00e+00 - 0 189 196 0 >> 805 7.976 7.608 1 U 3.600e+04 0.00e+00 - 0 245 224 0 >> 806 3.880 7.608 1 U 1.040e+04 0.00e+00 - 0 169 224 0 >> 807 3.653 1.119 1 U 1.070e+04 0.00e+00 - 0 301 0 0 >> 808 3.653 0.923 1 U 6.854e+03 0.00e+00 - 0 301 0 0 >> 809 3.653 0.806 1 U 1.460e+04 0.00e+00 - 0 301 31 0 >> 810 3.653 0.741 1 U 2.856e+04 0.00e+00 - 0 301 30 0 >> 811 1.709 6.954 1 U 8.021e+03 0.00e+00 - 0 251 311 0 >> 812 4.270 6.954 1 U 6.090e+03 0.00e+00 - 0 247 311 0 >> 814 0.872 7.034 1 U 6.152e+03 0.00e+00 - 0 264 310 0 >> 816 0.872 6.954 1 U 6.026e+03 0.00e+00 - 0 264 311 0 >> 817 7.976 7.034 1 U 2.163e+04 0.00e+00 - 0 245 310 0 >> 819 7.976 6.952 1 U 9.180e+03 0.00e+00 - 0 245 311 0 >> 820 3.775 7.976 1 U 5.152e+03 0.00e+00 - 0 192 245 0 >> 821 3.075 4.203 1 U 5.514e+04 0.00e+00 - 0 300 27 0 >> 822 4.360 1.944 1 U 1.159e+04 0.00e+00 - 0 146 202 0 >> 823 1.071 3.880 1 U 7.942e+03 0.00e+00 - 0 235 169 0 >> 824 0.689 3.880 1 U 6.894e+03 0.00e+00 - 0 238 169 0 >> 825 3.880 1.068 1 U 6.451e+03 0.00e+00 - 0 169 235 0 >> 826 3.880 0.687 1 U 8.283e+03 0.00e+00 - 0 169 238 0 >> 828 1.285 4.365 1 U 6.982e+03 0.00e+00 - 0 128 63 0 >> 829 4.270 1.556 1 U 3.390e+04 0.00e+00 - 0 247 253 0 >> 830 1.556 4.270 1 U 5.717e+04 0.00e+00 - 0 253 247 0 >> 831 3.775 1.713 1 U 8.647e+03 0.00e+00 - 0 192 251 0 >> 832 0.804 7.903 1 U 4.369e+04 0.00e+00 - 0 31 25 0 >> 833 0.804 4.203 1 U 4.773e+04 0.00e+00 - 0 31 27 0 >> 834 0.804 3.653 1 U 6.865e+03 0.00e+00 - 0 31 301 0 >> 835 0.738 3.653 1 U 1.632e+04 0.00e+00 - 0 30 301 0 >> 836 0.804 0.804 1 U 6.823e+06 0.00e+00 - 0 31 31 0 >> 837 4.205 0.804 1 U 6.158e+04 0.00e+00 - 0 27 31 0 >> 838 7.903 0.804 1 U 4.554e+04 0.00e+00 - 0 25 31 0 >> 839 0.804 7.419 1 U 6.795e+03 0.00e+00 - 0 31 81 0 >> 840 0.739 7.419 1 U 6.585e+03 0.00e+00 - 0 30 81 0 >> 841 0.739 7.305 1 U 7.102e+03 0.00e+00 - 0 30 74 0 >> 842 0.687 7.155 1 U 1.842e+04 0.00e+00 - 0 238 163 0 >> 843 0.687 7.187 1 U 2.062e+04 0.00e+00 - 0 238 164 0 >> 844 7.071 7.216 1 U 3.104e+05 0.00e+00 - 0 104 105 0 >> 845 1.859 3.075 1 U 1.595e+04 0.00e+00 - 0 48 300 0 >> 846 1.624 3.075 1 U 1.646e+04 0.00e+00 - 0 51 300 0 >> 847 3.075 1.624 1 U 2.027e+04 0.00e+00 - 0 300 51 0 >> 848 3.075 0.742 1 U 2.480e+04 0.00e+00 - 0 300 30 0 >> 849 3.075 0.807 1 U 2.064e+04 0.00e+00 - 0 300 31 0 >> 850 3.075 1.696 1 U 2.027e+04 0.00e+00 - 0 300 47 0 >> 851 3.653 1.696 1 U 1.013e+04 0.00e+00 - 0 301 47 0 >> 852 4.355 1.696 1 U 2.228e+04 0.00e+00 - 0 45 47 0 >> 853 1.696 1.696 1 U 5.780e+08 0.00e+00 - 0 47 47 0 >> 854 1.696 3.078 1 U 1.944e+04 0.00e+00 - 0 47 300 0 >> 855 1.696 3.653 1 U 9.640e+03 0.00e+00 - 0 47 301 0 >> 856 4.355 0.806 1 U 1.426e+04 0.00e+00 - 0 45 31 0 >> 857 4.355 0.742 1 U 1.113e+04 0.00e+00 - 0 45 30 0 >> 858 3.284 3.067 1 U 1.338e+05 0.00e+00 - 0 7 6 0 >> 859 3.067 3.284 1 U 1.363e+05 0.00e+00 - 0 6 7 0 >> 860 3.067 3.067 1 U -4.195e+05 0.00e+00 - 0 6 6 0 >> 861 4.327 3.068 1 U 2.976e+04 0.00e+00 - 0 4 6 0 >> 862 3.067 4.328 1 U 6.623e+04 0.00e+00 - 0 6 4 0 >> 863 3.067 7.237 1 U 6.457e+04 0.00e+00 - 0 6 21 0 >> 864 3.067 7.276 1 U 1.075e+04 0.00e+00 - 0 6 22 0 >> 865 1.119 3.653 1 U 9.886e+03 0.00e+00 - 0 52 301 0 >> 866 1.119 3.075 1 U 1.385e+04 0.00e+00 - 0 52 300 0 >> 867 1.119 7.234 1 U 9.732e+03 0.00e+00 - 0 52 21 0 >> 868 1.119 7.279 1 U 5.682e+03 0.00e+00 - 0 52 22 0 >> 869 1.119 4.206 1 U 8.613e+03 0.00e+00 - 0 52 27 0 >> 870 0.687 7.976 1 U 4.501e+03 0.00e+00 - 0 238 245 0 >> 871 7.903 7.238 1 U 2.085e+04 0.00e+00 - 0 25 21 0 >> 872 7.903 7.280 1 U 4.321e+03 0.00e+00 - 0 25 22 0 >> 873 0.866 7.072 1 U 1.958e+04 0.00e+00 - 0 186 104 0 >> 874 0.739 7.072 1 U 1.165e+04 0.00e+00 - 0 30 104 0 >> 875 1.765 10.090 1 U 5.255e+03 0.00e+00 - 0 29 78 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 . . 34367 1 >> 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34367 1 >> >> stop_ >> >>save_ >> ; save_