data_34366 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of peptide 7, characterized by a cis-4-amino-Pro residue, with a significant lower MIC on E. coli ; _BMRB_accession_number 34366 _BMRB_flat_file_name bmr34366.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-CAP-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 1625.999 _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 JKH 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_JKH _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common 4-amino-Proline _BMRB_code JKH _PDB_code JKH _Standard_residue_derivative . _Molecular_mass 131.153 _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 . ? N N N . 0 . ? CA CA C . 0 . ? CD CD C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? NG2 NG2 N . 1 . ? O O O . 0 . ? OXT OXT O . 0 . ? H1 H1 H . 0 . ? HA HA H . 0 . ? HD2 HD2 H . 0 . ? HD3 HD3 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HG HG H . 0 . ? HG22 HG22 H . 0 . ? HG21 HG21 H . 0 . ? HXT HXT H . 0 . ? HG23 HG23 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 CG NG2 ? ? SING CG CB ? ? SING CG CD ? ? SING CB CA ? ? SING CD N ? ? SING CA N ? ? SING CA C ? ? DOUB O C ? ? SING C OXT ? ? SING N H1 ? ? SING CA HA ? ? SING CD HD2 ? ? SING CD HD3 ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CG HG ? ? SING NG2 HG22 ? ? SING NG2 HG21 ? ? SING OXT HXT ? ? SING NG2 HG23 ? ? 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 '2.0 mM peptide, 10 % [U-99% 2H] D2O, 200 mM [U-99% 2H] SDS, 90 % H2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2.0 mM 'natural abundance' D2O 10 % '[U-99% 2H]' SDS 200 mM '[U-99% 2H]' H2O 90 % '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 NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ 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 4.503 0.000 . 2 1 1 PHE HB2 H 3.239 0.000 . 3 1 1 PHE HB3 H 3.239 0.000 . 4 1 1 PHE HD1 H 7.428 0.000 . 5 1 1 PHE HD2 H 7.428 0.000 . 6 1 1 PHE HE1 H 7.305 0.000 . 7 1 1 PHE HE2 H 7.305 0.000 . 8 2 2 VAL H H 7.669 0.000 . 9 2 2 VAL HA H 4.275 0.000 . 10 2 2 VAL HB H 1.947 0.000 . 11 2 2 VAL HG1 H 0.747 0.000 . 12 2 2 VAL HG2 H 0.747 0.000 . 13 3 3 JKH HA H 4.701 0.000 . 14 3 3 JKH HB2 H 2.410 0.000 . 15 3 3 JKH HB3 H 2.410 0.000 . 16 3 3 JKH HD2 H 4.156 0.000 . 17 3 3 JKH HD3 H 4.156 0.000 . 18 3 3 JKH HG21 H 2.813 0.000 . 19 3 3 JKH HG22 H 2.813 0.000 . 20 4 4 TRP H H 8.242 0.000 . 21 4 4 TRP HA H 4.426 0.000 . 22 4 4 TRP HB2 H 3.161 0.000 . 23 4 4 TRP HB3 H 3.345 0.000 . 24 4 4 TRP HD1 H 7.531 0.001 . 25 4 4 TRP HE1 H 9.905 0.000 . 26 4 4 TRP HE3 H 7.257 0.000 . 27 4 4 TRP HZ2 H 7.301 0.001 . 28 4 4 TRP HZ3 H 6.754 0.001 . 29 4 4 TRP HH2 H 6.905 0.000 . 30 5 5 PHE H H 7.255 0.000 . 31 5 5 PHE HA H 4.062 0.000 . 32 5 5 PHE HB2 H 2.869 0.000 . 33 5 5 PHE HB3 H 2.418 0.000 . 34 5 5 PHE HD1 H 7.007 0.000 . 35 5 5 PHE HD2 H 7.007 0.000 . 36 5 5 PHE HE1 H 7.134 0.000 . 37 5 5 PHE HE2 H 7.134 0.000 . 38 6 6 SER H H 8.235 0.000 . 39 6 6 SER HA H 3.946 0.000 . 40 6 6 SER HB2 H 3.980 0.000 . 41 6 6 SER HB3 H 3.980 0.000 . 42 7 7 LYS H H 7.747 0.000 . 43 7 7 LYS HA H 4.074 0.000 . 44 7 7 LYS HB2 H 1.901 0.003 . 45 7 7 LYS HB3 H 1.901 0.003 . 46 7 7 LYS HG2 H 1.421 0.000 . 47 7 7 LYS HG3 H 1.338 0.000 . 48 7 7 LYS HD2 H 1.666 0.000 . 49 7 7 LYS HD3 H 1.666 0.000 . 50 7 7 LYS HE2 H 2.951 0.000 . 51 7 7 LYS HE3 H 2.951 0.000 . 52 7 7 LYS HZ H 7.397 0.000 . 53 8 8 PHE H H 8.062 0.000 . 54 8 8 PHE HA H 4.301 0.000 . 55 8 8 PHE HB2 H 3.161 0.000 . 56 8 8 PHE HB3 H 3.161 0.000 . 57 8 8 PHE HD1 H 7.132 0.001 . 58 8 8 PHE HD2 H 7.132 0.001 . 59 8 8 PHE HE1 H 7.173 0.000 . 60 8 8 PHE HE2 H 7.173 0.000 . 61 9 9 LEU H H 8.287 0.000 . 62 9 9 LEU HA H 3.704 0.000 . 63 9 9 LEU HB2 H 1.546 0.000 . 64 9 9 LEU HB3 H 1.460 0.000 . 65 9 9 LEU HG H 1.339 0.000 . 66 9 9 LEU HD1 H 0.725 0.000 . 67 9 9 LEU HD2 H 0.725 0.000 . 68 10 10 GLY H H 8.071 0.000 . 69 10 10 GLY HA2 H 3.829 0.000 . 70 10 10 GLY HA3 H 3.726 0.000 . 71 11 11 ARG H H 7.601 0.000 . 72 11 11 ARG HA H 4.165 0.000 . 73 11 11 ARG HB2 H 1.954 0.001 . 74 11 11 ARG HB3 H 1.954 0.001 . 75 11 11 ARG HG2 H 1.700 0.000 . 76 11 11 ARG HG3 H 1.604 0.001 . 77 11 11 ARG HD2 H 3.247 0.000 . 78 11 11 ARG HD3 H 3.169 0.000 . 79 11 11 ARG HE H 7.270 0.000 . 80 12 12 ILE H H 7.603 0.000 . 81 12 12 ILE HA H 3.932 0.000 . 82 12 12 ILE HB H 1.728 0.000 . 83 12 12 ILE HG12 H 1.273 0.000 . 84 12 12 ILE HG13 H 0.994 0.000 . 85 12 12 ILE HG2 H 0.746 0.000 . 86 12 12 ILE HD1 H 0.588 0.000 . 87 13 13 LEU H H 8.020 0.000 . 88 13 13 LEU HA H 4.249 0.000 . 89 13 13 LEU HB2 H 1.696 0.000 . 90 13 13 LEU HB3 H 1.696 0.000 . 91 13 13 LEU HG H 1.531 0.000 . 92 13 13 LEU HD1 H 0.845 0.000 . 93 13 13 LEU HD2 H 0.845 0.000 . 94 14 14 NH2 HN1 H 6.985 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 34366 >> _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 4.426 7.531 1 U 1.012e+04 0.00e+00 - 0 63 74 0 >> 3 4.426 8.242 1 U 1.049e+04 0.00e+00 - 0 63 61 0 >> 5 3.161 8.242 1 U 9.486e+03 0.00e+00 - 0 65 61 0 >> 7 7.531 9.905 1 U 1.798e+04 0.00e+00 - 0 74 78 0 >> 9 7.531 7.531 1 U 1.352e+05 0.00e+00 - 0 74 74 0 >> 10 7.300 7.300 1 U 1.104e+06 0.00e+00 - 0 81 81 0 >> 14 6.753 6.753 1 U 9.821e+04 0.00e+00 - 0 79 79 0 >> 16 7.257 7.257 1 U 9.949e+06 0.00e+00 - 0 75 75 0 >> 23 3.946 8.235 1 U 2.307e+04 0.00e+00 - 0 110 108 0 >> 24 3.980 8.235 1 U 4.320e+03 0.00e+00 - 0 114 108 0 >> 32 4.275 7.669 1 U 6.927e+03 0.00e+00 - 0 27 25 0 >> 33 1.947 7.669 1 U 8.108e+03 0.00e+00 - 0 29 25 0 >> 38 3.161 7.531 1 U 1.297e+04 0.00e+00 - 0 65 74 0 >> 39 4.062 7.255 1 U 1.754e+04 0.00e+00 - 0 87 85 0 >> 40 2.869 7.255 1 U 3.972e+03 0.00e+00 - 0 90 85 0 >> 42 2.418 7.255 1 U 3.886e+03 0.00e+00 - 0 89 85 0 >> 44 3.345 8.242 1 U 6.781e+03 0.00e+00 - 0 66 61 0 >> 50 4.301 8.062 1 U 8.425e+03 0.00e+00 - 0 146 144 0 >> 51 3.161 8.062 1 U 1.020e+04 0.00e+00 - 0 150 144 0 >> 53 3.704 8.287 1 U 6.950e+03 0.00e+00 - 0 169 167 0 >> 55 1.460 8.287 1 U 8.498e+03 0.00e+00 - 0 171 167 0 >> 56 1.339 8.287 1 U 7.623e+03 0.00e+00 - 0 175 167 0 >> 57 0.725 8.287 1 U 8.897e+03 0.00e+00 - 0 186 167 0 >> 63 4.074 7.747 1 U 1.091e+04 0.00e+00 - 0 120 118 0 >> 67 1.900 7.747 1 U 1.481e+04 0.00e+00 - 0 124 118 0 >> 68 1.666 7.747 1 U 3.455e+03 0.00e+00 - 0 132 118 0 >> 69 1.421 7.747 1 U 5.520e+03 0.00e+00 - 0 127 118 0 >> 76 4.165 7.601 1 U 2.057e+04 0.00e+00 - 0 198 196 0 >> 78 1.700 7.601 1 U 1.831e+04 0.00e+00 - 0 205 196 0 >> 79 1.604 7.601 1 U 9.683e+03 0.00e+00 - 0 204 196 0 >> 81 2.869 7.007 1 U 1.022e+04 0.00e+00 - 0 90 104 0 >> 82 4.062 7.007 1 U 1.215e+04 0.00e+00 - 0 87 104 0 >> 83 4.301 7.132 1 U 2.863e+04 0.00e+00 - 0 146 163 0 >> 85 3.161 7.132 1 U 2.758e+04 0.00e+00 - 0 150 163 0 >> 92 3.726 7.601 1 U 1.037e+04 0.00e+00 - 0 192 196 0 >> 93 3.829 7.601 1 U 7.611e+03 0.00e+00 - 0 191 196 0 >> 94 3.829 8.071 1 U 1.794e+04 0.00e+00 - 0 191 189 0 >> 95 3.726 8.071 1 U 1.916e+04 0.00e+00 - 0 192 189 0 >> 99 3.932 7.603 1 U 1.587e+04 0.00e+00 - 0 226 224 0 >> 107 0.746 7.603 1 U 1.226e+04 0.00e+00 - 0 229 224 0 >> 108 0.588 7.603 1 U 5.568e+03 0.00e+00 - 0 238 224 0 >> 109 4.249 8.020 1 U 1.279e+04 0.00e+00 - 0 247 245 0 >> 110 1.696 8.020 1 U 2.904e+04 0.00e+00 - 0 251 245 0 >> 111 1.531 8.020 1 U 1.289e+04 0.00e+00 - 0 253 245 0 >> 112 0.845 8.020 1 U 1.802e+04 0.00e+00 - 0 264 245 0 >> 116 0.746 8.020 1 U 8.118e+03 0.00e+00 - 0 229 245 0 >> 143 4.503 7.669 1 U 1.602e+04 0.00e+00 - 0 4 25 0 >> 144 3.239 7.669 1 U 7.522e+03 0.00e+00 - 0 8 25 0 >> 149 9.905 7.300 1 U 2.593e+04 0.00e+00 - 0 78 81 0 >> 150 9.905 7.531 1 U 2.813e+04 0.00e+00 - 0 78 74 0 >> 169 8.287 8.287 1 U 2.805e+04 0.00e+00 - 0 167 167 0 >> 170 8.235 8.235 1 U 7.113e+04 0.00e+00 - 0 108 108 0 >> 171 8.071 8.071 1 U 3.927e+04 0.00e+00 - 0 189 189 0 >> 172 8.020 8.020 1 U 5.611e+04 0.00e+00 - 0 245 245 0 >> 173 8.062 8.062 1 U 2.092e+04 0.00e+00 - 0 144 144 0 >> 174 7.669 7.669 1 U 3.468e+04 0.00e+00 - 0 25 25 0 >> 175 7.747 7.747 1 U 2.904e+04 0.00e+00 - 0 118 118 0 >> 176 8.242 8.242 1 U -8.843e+03 0.00e+00 - 0 61 61 0 >> 177 7.601 7.601 1 U 5.302e+04 0.00e+00 - 0 196 196 0 >> 178 7.603 7.603 1 U 5.362e+04 0.00e+00 - 0 224 224 0 >> 185 7.397 7.397 1 U 4.946e+04 0.00e+00 - 0 138 138 0 >> 186 7.255 7.255 1 U -8.828e+06 0.00e+00 - 0 85 85 0 >> 187 7.270 7.270 1 U -1.037e+06 0.00e+00 - 0 212 212 0 >> 188 7.007 7.007 1 U 2.363e+05 0.00e+00 - 0 104 104 0 >> 189 7.132 7.132 1 U 1.492e+06 0.00e+00 - 0 163 163 0 >> 193 9.905 9.905 1 U 5.627e+04 0.00e+00 - 0 78 78 0 >> 194 0.747 9.905 1 U 5.705e+03 0.00e+00 - 0 40 78 0 >> 204 7.747 8.062 1 U 5.070e+03 0.00e+00 - 0 118 144 0 >> 206 8.287 8.071 1 U 1.059e+04 0.00e+00 - 0 167 189 0 >> 207 8.071 8.287 1 U 5.406e+03 0.00e+00 - 0 189 167 0 >> 209 8.062 8.287 1 U 5.241e+03 0.00e+00 - 0 144 167 0 >> 210 8.235 7.747 1 U 5.536e+03 0.00e+00 - 0 108 118 0 >> 211 7.747 8.235 1 U 6.492e+03 0.00e+00 - 0 118 108 0 >> 215 8.235 7.255 1 U 5.383e+03 0.00e+00 - 0 108 85 0 >> 217 7.255 8.235 1 U 3.721e+03 0.00e+00 - 0 85 108 0 >> 224 7.132 8.287 1 U 3.750e+03 0.00e+00 - 0 163 167 0 >> 225 8.287 7.132 1 U 1.048e+04 0.00e+00 - 0 0 163 0 >> 233 8.062 7.132 1 U 1.125e+04 0.00e+00 - 0 144 0 0 >> 234 7.132 8.062 1 U 3.568e+03 0.00e+00 - 0 163 144 0 >> 239 7.255 7.007 1 U 1.025e+04 0.00e+00 - 0 85 104 0 >> 242 7.007 7.255 1 U 7.425e+03 0.00e+00 - 0 104 85 0 >> 244 0.588 0.588 1 U 7.898e+05 0.00e+00 - 0 238 238 0 >> 245 0.747 0.747 1 U 1.953e+07 0.00e+00 - 0 40 40 0 >> 246 0.845 0.845 1 U 2.254e+06 0.00e+00 - 0 264 264 0 >> 247 0.746 0.746 1 U -1.800e+07 0.00e+00 - 0 229 229 0 >> 248 1.338 1.338 1 U -4.956e+05 0.00e+00 - 0 126 126 0 >> 249 1.421 1.421 1 U 1.015e+05 0.00e+00 - 0 127 127 0 >> 250 1.339 1.339 1 U 5.813e+05 0.00e+00 - 0 175 175 0 >> 251 1.460 1.460 1 U 1.192e+05 0.00e+00 - 0 171 171 0 >> 252 1.546 1.546 1 U 1.289e+05 0.00e+00 - 0 172 172 0 >> 254 1.666 1.666 1 U 4.434e+05 0.00e+00 - 0 132 132 0 >> 255 1.604 1.604 1 U 1.313e+05 0.00e+00 - 0 204 204 0 >> 256 1.700 1.700 1 U 5.818e+05 0.00e+00 - 0 205 205 0 >> 257 1.900 1.900 1 U 1.156e+05 0.00e+00 - 0 124 124 0 >> 258 1.954 1.954 1 U 7.540e+04 0.00e+00 - 0 202 202 0 >> 259 2.410 2.410 1 U 1.885e+04 0.00e+00 - 0 49 49 0 >> 260 2.813 2.813 1 U 3.063e+04 0.00e+00 - 0 53 53 0 >> 261 2.418 2.418 1 U 9.954e+03 0.00e+00 - 0 89 89 0 >> 262 2.951 2.951 1 U 5.897e+05 0.00e+00 - 0 136 136 0 >> 263 3.161 3.161 1 U 5.788e+04 0.00e+00 - 0 150 150 0 >> 264 2.869 2.869 1 U 2.033e+04 0.00e+00 - 0 90 90 0 >> 266 3.161 3.161 1 U 5.788e+04 0.00e+00 - 0 65 65 0 >> 268 3.169 3.169 1 U 7.702e+04 0.00e+00 - 0 208 208 0 >> 269 3.247 3.247 1 U 1.238e+05 0.00e+00 - 0 209 209 0 >> 270 3.345 3.345 1 U 8.266e+04 0.00e+00 - 0 66 66 0 >> 271 3.239 3.239 1 U 2.625e+05 0.00e+00 - 0 8 8 0 >> 272 3.829 3.829 1 U 8.082e+04 0.00e+00 - 0 191 191 0 >> 273 3.726 3.726 1 U 8.258e+04 0.00e+00 - 0 192 192 0 >> 274 4.275 4.275 1 U 7.403e+04 0.00e+00 - 0 27 27 0 >> 275 3.932 3.932 1 U -2.543e+04 0.00e+00 - 0 226 226 0 >> 276 3.980 3.980 1 U 4.825e+04 0.00e+00 - 0 114 114 0 >> 278 4.074 4.074 1 U 3.111e+05 0.00e+00 - 0 120 120 0 >> 279 4.165 4.165 1 U 3.561e+05 0.00e+00 - 0 198 198 0 >> 280 4.062 4.062 1 U -1.329e+05 0.00e+00 - 0 87 87 0 >> 281 4.701 4.701 1 U 2.153e+04 0.00e+00 - 0 45 45 0 >> 282 4.249 4.249 1 U 2.322e+05 0.00e+00 - 0 247 247 0 >> 283 4.301 4.301 1 U 1.193e+05 0.00e+00 - 0 146 146 0 >> 284 4.426 4.426 1 U 6.635e+04 0.00e+00 - 0 63 63 0 >> 285 1.900 4.426 1 U 6.179e+03 0.00e+00 - 0 124 63 0 >> 289 2.869 4.062 1 U 3.937e+03 0.00e+00 - 0 90 87 0 >> 291 1.546 3.946 1 U 1.017e+04 0.00e+00 - 0 172 110 0 >> 292 1.460 3.946 1 U 7.738e+03 0.00e+00 - 0 171 110 0 >> 295 1.696 1.696 1 U -4.302e+05 0.00e+00 - 0 251 251 0 >> 299 1.696 3.726 1 U 4.147e+03 0.00e+00 - 0 251 192 0 >> 301 1.696 3.829 1 U 2.395e+03 0.00e+00 - 0 251 191 0 >> 302 4.503 4.503 1 U 5.699e+04 0.00e+00 - 0 4 4 0 >> 303 3.239 4.503 1 U 1.375e+04 0.00e+00 - 0 8 4 0 >> 306 3.829 1.696 1 U 2.659e+03 0.00e+00 - 0 191 251 0 >> 309 4.426 1.900 1 U 4.244e+03 0.00e+00 - 0 63 124 0 >> 313 4.503 3.239 1 U 2.124e+04 0.00e+00 - 0 4 8 0 >> 316 1.700 3.169 1 U 1.211e+04 0.00e+00 - 0 205 208 0 >> 317 1.700 3.247 1 U 1.098e+04 0.00e+00 - 0 205 209 0 >> 318 3.247 1.700 1 U 8.105e+03 0.00e+00 - 0 209 205 0 >> 319 3.247 1.604 1 U 8.446e+03 0.00e+00 - 0 209 204 0 >> 322 3.169 1.700 1 U 8.747e+03 0.00e+00 - 0 208 205 0 >> 323 3.169 1.604 1 U 1.002e+04 0.00e+00 - 0 208 204 0 >> 324 1.421 2.951 1 U 1.405e+04 0.00e+00 - 0 127 136 0 >> 325 1.338 2.951 1 U 3.993e+03 0.00e+00 - 0 126 136 0 >> 326 2.951 1.421 1 U 8.658e+03 0.00e+00 - 0 136 127 0 >> 327 2.951 1.338 1 U 1.309e+03 0.00e+00 - 0 136 126 0 >> 328 1.666 2.951 1 U 3.059e+04 0.00e+00 - 0 132 136 0 >> 329 2.951 1.666 1 U 2.298e+04 0.00e+00 - 0 136 132 0 >> 330 1.728 7.603 1 U 8.332e+03 0.00e+00 - 0 228 224 0 >> 331 1.273 7.603 1 U 9.045e+03 0.00e+00 - 0 236 224 0 >> 332 0.994 7.603 1 U 9.636e+03 0.00e+00 - 0 235 224 0 >> 334 1.939 9.905 1 U 1.294e+03 0.00e+00 - 0 0 78 0 >> 338 1.954 4.165 1 U 3.936e+04 0.00e+00 - 0 202 198 0 >> 339 4.165 1.954 1 U 1.930e+04 0.00e+00 - 0 198 202 0 >> 340 4.165 1.700 1 U 1.146e+04 0.00e+00 - 0 198 205 0 >> 341 4.165 1.604 1 U 1.112e+04 0.00e+00 - 0 198 204 0 >> 342 3.247 1.954 1 U 5.952e+03 0.00e+00 - 0 209 202 0 >> 343 3.169 1.954 1 U 6.953e+03 0.00e+00 - 0 208 202 0 >> 344 1.606 3.169 1 U 1.404e+04 0.00e+00 - 0 204 208 0 >> 345 1.606 3.247 1 U 1.187e+04 0.00e+00 - 0 204 209 0 >> 347 2.418 2.869 1 U 5.760e+03 0.00e+00 - 0 89 90 0 >> 348 2.869 2.418 1 U 4.445e+03 0.00e+00 - 0 90 89 0 >> 352 3.169 3.247 1 U 1.106e+05 0.00e+00 - 0 208 209 0 >> 353 3.247 3.169 1 U 1.209e+05 0.00e+00 - 0 209 208 0 >> 354 3.345 3.161 1 U 1.501e+04 0.00e+00 - 0 66 65 0 >> 355 3.161 3.345 1 U 9.247e+03 0.00e+00 - 0 65 66 0 >> 356 2.410 2.813 1 U 2.166e+04 0.00e+00 - 0 49 53 0 >> 357 2.813 2.410 1 U 1.922e+04 0.00e+00 - 0 53 49 0 >> 358 1.604 1.700 1 U 6.442e+04 0.00e+00 - 0 204 205 0 >> 359 1.604 1.954 1 U 1.120e+04 0.00e+00 - 0 204 202 0 >> 360 1.700 1.604 1 U 6.815e+04 0.00e+00 - 0 205 204 0 >> 361 1.954 1.604 1 U 1.677e+04 0.00e+00 - 0 202 204 0 >> 362 1.546 1.460 1 U 2.640e+04 0.00e+00 - 0 172 171 0 >> 363 1.460 1.546 1 U 2.870e+04 0.00e+00 - 0 171 172 0 >> 364 1.546 1.339 1 U 1.810e+04 0.00e+00 - 0 172 175 0 >> 365 1.339 1.546 1 U 1.944e+04 0.00e+00 - 0 175 172 0 >> 366 1.339 1.460 1 U 2.397e+04 0.00e+00 - 0 175 171 0 >> 367 1.460 1.339 1 U 1.525e+04 0.00e+00 - 0 171 175 0 >> 368 1.421 1.338 1 U 1.860e+04 0.00e+00 - 0 127 126 0 >> 369 1.338 1.421 1 U 3.131e+04 0.00e+00 - 0 126 127 0 >> 370 1.954 1.700 1 U 1.895e+04 0.00e+00 - 0 202 205 0 >> 371 1.700 1.954 1 U 1.202e+04 0.00e+00 - 0 205 202 0 >> 372 1.666 1.900 1 U 1.152e+04 0.00e+00 - 0 132 124 0 >> 373 1.900 1.666 1 U 2.123e+04 0.00e+00 - 0 124 132 0 >> 374 1.900 1.421 1 U 1.638e+04 0.00e+00 - 0 124 127 0 >> 375 1.900 1.338 1 U 3.772e+03 0.00e+00 - 0 124 126 0 >> 376 1.421 1.900 1 U 1.156e+04 0.00e+00 - 0 127 124 0 >> 377 1.338 1.900 1 U 3.455e+03 0.00e+00 - 0 126 124 0 >> 378 1.421 1.666 1 U 2.879e+04 0.00e+00 - 0 127 132 0 >> 379 1.338 1.666 1 U 9.709e+03 0.00e+00 - 0 126 132 0 >> 380 1.666 1.421 1 U 2.439e+04 0.00e+00 - 0 132 127 0 >> 381 1.666 1.338 1 U 6.683e+03 0.00e+00 - 0 132 126 0 >> 384 3.169 4.165 1 U 1.650e+04 0.00e+00 - 0 208 198 0 >> 385 3.247 4.165 1 U 1.951e+04 0.00e+00 - 0 209 198 0 >> 386 4.165 3.247 1 U 1.687e+04 0.00e+00 - 0 198 209 0 >> 387 4.165 3.169 1 U 1.636e+04 0.00e+00 - 0 198 208 0 >> 388 4.426 3.345 1 U 6.765e+03 0.00e+00 - 0 63 66 0 >> 389 4.426 3.161 1 U 1.112e+04 0.00e+00 - 0 63 65 0 >> 391 4.301 3.161 1 U 9.214e+03 0.00e+00 - 0 146 150 0 >> 393 3.161 4.301 1 U 2.475e+04 0.00e+00 - 0 150 146 0 >> 394 3.161 4.426 1 U 1.929e+04 0.00e+00 - 0 65 63 0 >> 395 3.345 4.426 1 U 1.536e+04 0.00e+00 - 0 66 63 0 >> 396 2.418 4.062 1 U 3.818e+03 0.00e+00 - 0 89 87 0 >> 400 3.726 3.829 1 U 2.048e+04 0.00e+00 - 0 192 191 0 >> 401 3.829 3.726 1 U 1.450e+04 0.00e+00 - 0 191 192 0 >> 404 0.994 0.994 1 U 7.899e+04 0.00e+00 - 0 235 235 0 >> 405 1.273 1.273 1 U 6.901e+05 0.00e+00 - 0 236 236 0 >> 406 1.728 1.728 1 U 6.862e+04 0.00e+00 - 0 228 228 0 >> 409 1.273 8.020 1 U 5.046e+03 0.00e+00 - 0 236 245 0 >> 410 0.746 0.588 1 U 6.290e+04 0.00e+00 - 0 229 238 0 >> 411 0.994 0.588 1 U 3.122e+04 0.00e+00 - 0 235 238 0 >> 412 1.273 0.588 1 U 3.204e+04 0.00e+00 - 0 236 238 0 >> 413 0.588 0.746 1 U 7.216e+04 0.00e+00 - 0 238 229 0 >> 414 0.588 0.994 1 U 2.076e+04 0.00e+00 - 0 238 235 0 >> 415 0.588 1.273 1 U 1.181e+04 0.00e+00 - 0 238 236 0 >> 416 0.746 0.994 1 U 9.947e+03 0.00e+00 - 0 229 235 0 >> 417 0.746 1.273 1 U 1.255e+04 0.00e+00 - 0 229 236 0 >> 418 0.994 1.273 1 U 3.650e+04 0.00e+00 - 0 235 236 0 >> 419 0.994 0.746 1 U 3.618e+04 0.00e+00 - 0 235 229 0 >> 420 1.273 0.746 1 U 2.754e+04 0.00e+00 - 0 236 229 0 >> 421 1.273 0.994 1 U 3.236e+04 0.00e+00 - 0 236 235 0 >> 422 1.728 0.994 1 U 9.147e+03 0.00e+00 - 0 228 235 0 >> 423 1.728 0.746 1 U 4.923e+04 0.00e+00 - 0 228 229 0 >> 424 1.728 0.588 1 U 2.147e+04 0.00e+00 - 0 228 238 0 >> 425 1.728 1.273 1 U 1.547e+04 0.00e+00 - 0 228 236 0 >> 426 0.588 1.728 1 U 1.470e+04 0.00e+00 - 0 238 228 0 >> 427 0.746 1.728 1 U 2.730e+04 0.00e+00 - 0 229 228 0 >> 428 0.994 1.728 1 U 1.126e+04 0.00e+00 - 0 235 228 0 >> 429 1.273 1.728 1 U 1.472e+04 0.00e+00 - 0 236 228 0 >> 430 1.696 0.845 1 U 1.263e+05 0.00e+00 - 0 251 264 0 >> 431 0.845 1.696 1 U 5.615e+04 0.00e+00 - 0 264 251 0 >> 432 0.588 3.932 1 U 1.470e+04 0.00e+00 - 0 238 226 0 >> 433 0.746 3.932 1 U 3.406e+04 0.00e+00 - 0 229 226 0 >> 434 0.994 3.932 1 U 1.516e+04 0.00e+00 - 0 235 226 0 >> 435 1.273 3.932 1 U 1.261e+04 0.00e+00 - 0 236 226 0 >> 436 1.728 3.932 1 U 3.072e+04 0.00e+00 - 0 228 226 0 >> 437 3.932 0.588 1 U 1.491e+04 0.00e+00 - 0 226 238 0 >> 438 3.932 0.746 1 U 4.319e+04 0.00e+00 - 0 226 229 0 >> 439 3.932 0.994 1 U 8.602e+03 0.00e+00 - 0 226 235 0 >> 440 3.932 1.273 1 U 8.079e+03 0.00e+00 - 0 226 236 0 >> 441 3.932 1.728 1 U 2.243e+04 0.00e+00 - 0 226 228 0 >> 443 4.701 2.813 1 U 1.425e+04 0.00e+00 - 0 45 53 0 >> 444 4.701 2.410 1 U 9.886e+03 0.00e+00 - 0 45 49 0 >> 445 2.051 4.701 1 U 1.996e+02 0.00e+00 - 0 0 45 0 >> 446 2.256 4.701 1 U 1.159e+03 0.00e+00 - 0 0 45 0 >> 447 0.747 4.275 1 U 3.152e+04 0.00e+00 - 0 40 27 0 >> 448 1.947 1.947 1 U 1.261e+05 0.00e+00 - 0 29 29 0 >> 449 0.747 1.947 1 U 3.700e+04 0.00e+00 - 0 40 29 0 >> 450 1.947 0.747 1 U 5.116e+04 0.00e+00 - 0 29 40 0 >> 451 4.275 0.747 1 U 4.049e+04 0.00e+00 - 0 27 40 0 >> 452 1.947 4.275 1 U 1.686e+04 0.00e+00 - 0 29 27 0 >> 453 2.951 1.900 1 U 2.455e+03 0.00e+00 - 0 136 124 0 >> 454 0.845 4.249 1 U 7.076e+04 0.00e+00 - 0 264 247 0 >> 455 4.249 0.845 1 U 8.638e+04 0.00e+00 - 0 247 264 0 >> 457 4.249 1.696 1 U 1.665e+04 0.00e+00 - 0 247 251 0 >> 458 1.696 4.249 1 U 3.200e+04 0.00e+00 - 0 251 247 0 >> 468 6.905 7.300 1 U 8.445e+04 0.00e+00 - 0 82 81 0 >> 469 6.905 6.905 1 U 1.748e+05 0.00e+00 - 0 82 82 0 >> 470 7.257 6.753 1 U 3.436e+04 0.00e+00 - 0 75 79 0 >> 472 8.062 8.235 1 U 3.532e+03 0.00e+00 - 0 144 108 0 >> 474 3.704 3.704 1 U 1.157e+05 0.00e+00 - 0 169 169 0 >> 479 7.132 4.301 1 U 1.996e+04 0.00e+00 - 0 163 146 0 >> 482 7.007 4.062 1 U 5.247e+03 0.00e+00 - 0 104 87 0 >> 483 7.531 4.426 1 U 5.311e+03 0.00e+00 - 0 74 63 0 >> 484 7.255 4.062 1 U 8.511e+03 0.00e+00 - 0 85 87 0 >> 485 7.255 4.426 1 U 6.805e+03 0.00e+00 - 0 85 63 0 >> 486 8.242 4.426 1 U 1.176e+04 0.00e+00 - 0 61 63 0 >> 488 7.428 7.428 1 U 8.061e+05 0.00e+00 - 0 21 21 0 >> 489 7.428 4.503 1 U 9.692e+03 0.00e+00 - 0 21 4 0 >> 490 7.248 4.503 1 U 4.754e+02 0.00e+00 - 0 0 4 0 >> 492 8.062 4.301 1 U 1.384e+04 0.00e+00 - 0 144 146 0 >> 493 8.287 4.301 1 U 6.814e+03 0.00e+00 - 0 167 146 0 >> 505 8.235 4.062 1 U 5.760e+03 0.00e+00 - 0 108 87 0 >> 507 7.601 4.165 1 U 2.487e+04 0.00e+00 - 0 196 198 0 >> 509 7.747 4.074 1 U 1.371e+04 0.00e+00 - 0 118 120 0 >> 510 8.062 4.074 1 U 1.165e+04 0.00e+00 - 0 144 120 0 >> 512 8.235 3.946 1 U 2.610e+04 0.00e+00 - 0 108 110 0 >> 513 8.235 3.980 1 U 2.845e+03 0.00e+00 - 0 108 114 0 >> 517 8.287 3.704 1 U 7.170e+03 0.00e+00 - 0 167 169 0 >> 518 8.071 3.726 1 U 9.840e+03 0.00e+00 - 0 189 192 0 >> 519 8.071 3.829 1 U 1.053e+04 0.00e+00 - 0 189 191 0 >> 521 8.020 3.932 1 U 1.106e+04 0.00e+00 - 0 245 226 0 >> 522 7.669 4.275 1 U 7.761e+03 0.00e+00 - 0 25 27 0 >> 527 7.603 3.932 1 U 1.857e+04 0.00e+00 - 0 224 226 0 >> 533 8.242 3.345 1 U 3.134e+03 0.00e+00 - 0 61 66 0 >> 539 8.242 3.161 1 U 6.589e+03 0.00e+00 - 0 61 65 0 >> 540 7.255 3.161 1 U 1.063e+04 0.00e+00 - 0 0 65 0 >> 541 7.531 3.161 1 U 5.134e+03 0.00e+00 - 0 74 65 0 >> 542 7.270 3.169 1 U 1.383e+04 0.00e+00 - 0 212 208 0 >> 543 7.270 3.247 1 U 1.810e+04 0.00e+00 - 0 212 209 0 >> 549 7.132 3.161 1 U 7.964e+03 0.00e+00 - 0 163 150 0 >> 562 3.704 1.460 1 U 6.771e+03 0.00e+00 - 0 169 171 0 >> 563 3.704 1.339 1 U 7.954e+03 0.00e+00 - 0 169 175 0 >> 564 3.704 1.546 1 U 9.066e+03 0.00e+00 - 0 169 172 0 >> 565 1.546 3.704 1 U 1.213e+04 0.00e+00 - 0 172 169 0 >> 566 1.460 3.704 1 U 6.882e+03 0.00e+00 - 0 171 169 0 >> 567 1.339 3.704 1 U 1.176e+04 0.00e+00 - 0 175 169 0 >> 569 4.074 1.421 1 U 1.260e+04 0.00e+00 - 0 120 127 0 >> 570 4.074 1.338 1 U 3.330e+03 0.00e+00 - 0 120 126 0 >> 571 4.074 1.900 1 U 1.963e+04 0.00e+00 - 0 120 124 0 >> 572 1.900 4.074 1 U 3.527e+04 0.00e+00 - 0 124 120 0 >> 573 1.666 4.074 1 U 1.298e+04 0.00e+00 - 0 132 120 0 >> 574 1.421 4.074 1 U 1.528e+04 0.00e+00 - 0 127 120 0 >> 575 4.074 1.666 1 U 1.069e+04 0.00e+00 - 0 120 132 0 >> 576 1.338 4.074 1 U 4.759e+03 0.00e+00 - 0 126 120 0 >> 585 7.669 1.947 1 U 7.303e+03 0.00e+00 - 0 25 29 0 >> 586 7.601 1.954 1 U 1.993e+04 0.00e+00 - 0 196 202 0 >> 588 8.062 1.900 1 U 4.773e+03 0.00e+00 - 0 144 124 0 >> 591 7.747 1.900 1 U 1.077e+04 0.00e+00 - 0 118 124 0 >> 592 8.020 1.728 1 U 1.054e+04 0.00e+00 - 0 245 228 0 >> 595 7.603 1.728 1 U 1.177e+04 0.00e+00 - 0 224 228 0 >> 596 8.020 1.696 1 U 1.570e+04 0.00e+00 - 0 245 251 0 >> 597 7.601 1.700 1 U 1.231e+04 0.00e+00 - 0 196 205 0 >> 601 8.287 1.546 1 U 8.815e+03 0.00e+00 - 0 167 172 0 >> 603 8.287 1.460 1 U 8.827e+03 0.00e+00 - 0 167 171 0 >> 604 8.287 1.339 1 U 6.283e+03 0.00e+00 - 0 167 175 0 >> 605 8.071 1.546 1 U 7.839e+03 0.00e+00 - 0 189 172 0 >> 606 8.071 1.460 1 U 5.992e+03 0.00e+00 - 0 189 171 0 >> 607 8.071 1.339 1 U 4.619e+03 0.00e+00 - 0 189 175 0 >> 615 7.603 1.273 1 U 7.181e+03 0.00e+00 - 0 224 236 0 >> 616 8.020 1.273 1 U 4.055e+03 0.00e+00 - 0 245 236 0 >> 619 8.020 0.845 1 U 2.555e+04 0.00e+00 - 0 245 264 0 >> 620 8.020 0.746 1 U 1.102e+04 0.00e+00 - 0 245 229 0 >> 621 8.020 0.588 1 U 3.761e+03 0.00e+00 - 0 245 238 0 >> 622 7.603 0.588 1 U 7.204e+03 0.00e+00 - 0 224 238 0 >> 623 7.603 0.746 1 U 1.736e+04 0.00e+00 - 0 224 229 0 >> 641 4.275 1.947 1 U 1.508e+04 0.00e+00 - 0 27 29 0 >> 659 1.546 8.287 1 U 1.108e+04 0.00e+00 - 0 172 167 0 >> 666 3.345 7.531 1 U 9.647e+03 0.00e+00 - 0 66 74 0 >> 669 2.869 8.235 1 U 5.376e+03 0.00e+00 - 0 90 108 0 >> 684 3.161 8.287 1 U 6.647e+03 0.00e+00 - 0 150 167 0 >> 686 4.301 8.287 1 U 4.773e+03 0.00e+00 - 0 146 167 0 >> 695 1.546 8.071 1 U 8.019e+03 0.00e+00 - 0 172 189 0 >> 696 1.460 8.071 1 U 5.828e+03 0.00e+00 - 0 171 189 0 >> 697 1.339 8.071 1 U 6.198e+03 0.00e+00 - 0 175 189 0 >> 698 0.725 8.071 1 U 5.883e+03 0.00e+00 - 0 186 189 0 >> 700 4.701 8.242 1 U 1.302e+04 0.00e+00 - 0 45 61 0 >> 702 3.345 7.255 1 U 1.181e+04 0.00e+00 - 0 66 0 0 >> 704 3.161 7.007 1 U 4.680e+03 0.00e+00 - 0 65 104 0 >> 712 4.074 8.062 1 U 9.912e+03 0.00e+00 - 0 120 144 0 >> 713 1.900 8.062 1 U 7.795e+03 0.00e+00 - 0 124 144 0 >> 718 3.247 7.270 1 U 2.026e+04 0.00e+00 - 0 209 212 0 >> 723 4.426 7.255 1 U 9.936e+03 0.00e+00 - 0 63 85 0 >> 726 3.169 7.270 1 U 9.407e+03 0.00e+00 - 0 208 212 0 >> 752 3.704 8.020 1 U 5.378e+03 0.00e+00 - 0 169 245 0 >> 764 1.728 3.704 1 U 6.492e+03 0.00e+00 - 0 228 169 0 >> 765 2.418 7.007 1 U 8.158e+03 0.00e+00 - 0 89 104 0 >> 766 7.601 8.071 1 U 9.594e+03 0.00e+00 - 0 196 189 0 >> 767 2.418 7.134 1 U 3.761e+03 0.00e+00 - 0 89 105 0 >> 768 2.869 7.134 1 U 5.640e+03 0.00e+00 - 0 90 105 0 >> 771 4.062 7.134 1 U 1.104e+04 0.00e+00 - 0 87 105 0 >> 773 3.932 8.020 1 U 9.168e+03 0.00e+00 - 0 226 245 0 >> 774 7.603 8.020 1 U 1.504e+04 0.00e+00 - 0 224 245 0 >> 776 4.275 4.156 1 U 1.762e+04 0.00e+00 - 0 27 302 0 >> 777 4.156 4.275 1 U 1.424e+04 0.00e+00 - 0 302 27 0 >> 778 4.156 4.156 1 U -1.386e+05 0.00e+00 - 0 302 302 0 >> 780 4.156 2.813 1 U 8.704e+03 0.00e+00 - 0 302 53 0 >> 781 4.156 2.410 1 U 5.890e+03 0.00e+00 - 0 302 49 0 >> 783 3.239 7.428 1 U 4.666e+04 0.00e+00 - 0 8 21 0 >> 784 4.503 7.428 1 U 3.027e+04 0.00e+00 - 0 4 21 0 >> 785 0.747 7.669 1 U 1.780e+04 0.00e+00 - 0 40 25 0 >> 786 7.669 0.747 1 U 2.187e+04 0.00e+00 - 0 25 40 0 >> 787 6.905 6.753 1 U 3.872e+04 0.00e+00 - 0 82 79 0 >> 788 6.753 6.905 1 U 4.621e+04 0.00e+00 - 0 79 82 0 >> 789 6.753 7.257 1 U 4.409e+04 0.00e+00 - 0 79 75 0 >> 790 7.300 6.905 1 U 7.054e+04 0.00e+00 - 0 81 82 0 >> 792 3.161 7.257 1 U 2.930e+04 0.00e+00 - 0 65 0 0 >> 793 3.946 3.946 1 U 6.289e+05 0.00e+00 - 0 110 110 0 >> 794 1.954 7.601 1 U 3.332e+04 0.00e+00 - 0 202 196 0 >> 795 0.725 0.725 1 U 1.939e+06 0.00e+00 - 0 186 186 0 >> 796 3.704 0.725 1 U 3.436e+04 0.00e+00 - 0 169 186 0 >> 798 1.954 7.270 1 U 1.019e+04 0.00e+00 - 0 0 212 0 >> 799 1.708 7.270 1 U 6.191e+03 0.00e+00 - 0 0 212 0 >> 800 1.605 7.270 1 U 1.087e+04 0.00e+00 - 0 0 212 0 >> 801 8.020 7.603 1 U 1.766e+04 0.00e+00 - 0 245 224 0 >> 802 1.912 8.235 1 U 4.131e+03 0.00e+00 - 0 124 108 0 >> 803 0.747 7.428 1 U 1.620e+04 0.00e+00 - 0 40 21 0 >> 805 1.460 7.132 1 U 1.297e+04 0.00e+00 - 0 171 163 0 >> 806 1.546 7.132 1 U 7.408e+03 0.00e+00 - 0 172 163 0 >> 808 1.950 3.169 1 U 1.329e+04 0.00e+00 - 0 202 208 0 >> 809 1.953 3.247 1 U 1.247e+04 0.00e+00 - 0 202 209 0 >> 810 0.845 3.932 1 U 8.308e+03 0.00e+00 - 0 264 226 0 >> 812 8.062 7.747 1 U 5.150e+03 0.00e+00 - 0 144 118 0 >> 813 1.900 2.951 1 U 6.115e+03 0.00e+00 - 0 124 136 0 >> 814 0.746 3.169 1 U 4.241e+03 0.00e+00 - 0 0 0 0 >> 815 0.746 3.247 1 U 9.313e+03 0.00e+00 - 0 0 0 0 >> 818 7.133 0.588 1 U 1.675e+04 0.00e+00 - 0 0 238 0 >> 820 7.120 0.725 1 U 3.677e+04 0.00e+00 - 0 0 186 0 >> 821 7.134 0.994 1 U 1.720e+03 0.00e+00 - 0 0 235 0 >> 822 7.603 0.994 1 U 7.318e+03 0.00e+00 - 0 224 235 0 >> 823 8.020 0.994 1 U 2.656e+03 0.00e+00 - 0 245 235 0 >> 824 3.932 0.845 1 U 9.203e+03 0.00e+00 - 0 226 264 0 >> 826 3.239 7.006 1 U 6.190e+03 0.00e+00 - 0 8 0 0 >> 831 3.946 7.748 1 U 9.946e+03 0.00e+00 - 0 110 118 0 >> 832 4.062 8.235 1 U 7.094e+03 0.00e+00 - 0 87 108 0 >> 833 3.239 7.305 1 U 5.573e+03 0.00e+00 - 0 8 22 0 >> 834 0.747 7.299 1 U 1.591e+04 0.00e+00 - 0 0 0 0 >> 835 2.813 8.242 1 U 5.752e+03 0.00e+00 - 0 53 61 0 >> 836 2.410 8.242 1 U 8.420e+03 0.00e+00 - 0 49 61 0 >> 837 4.503 7.305 1 U 6.186e+03 0.00e+00 - 0 4 22 0 >> 839 4.275 8.242 1 U 2.435e+03 0.00e+00 - 0 27 61 0 >> 840 4.426 7.747 1 U 2.471e+03 0.00e+00 - 0 63 118 0 >> 841 4.062 3.161 1 U 3.586e+03 0.00e+00 - 0 87 150 0 >> 842 3.946 1.547 1 U 6.387e+03 0.00e+00 - 0 110 172 0 >> 843 3.946 1.460 1 U 6.306e+03 0.00e+00 - 0 110 171 0 >> 844 4.301 7.601 1 U 6.491e+03 0.00e+00 - 0 146 196 0 >> 845 3.704 1.730 1 U 6.090e+03 0.00e+00 - 0 169 228 0 >> 846 3.704 0.994 1 U 4.364e+03 0.00e+00 - 0 169 235 0 >> 847 3.704 0.588 1 U 7.602e+03 0.00e+00 - 0 169 238 0 >> 848 4.701 7.533 1 U 4.812e+03 0.00e+00 - 0 45 74 0 >> 849 7.303 9.905 1 U 1.488e+04 0.00e+00 - 0 81 78 0 >> 850 4.275 7.428 1 U 3.989e+03 0.00e+00 - 0 27 21 0 >> 851 0.725 7.007 1 U 1.398e+04 0.00e+00 - 0 186 104 0 >> 852 3.161 7.173 1 U 6.751e+03 0.00e+00 - 0 150 164 0 >> 853 4.301 7.173 1 U 4.288e+03 0.00e+00 - 0 146 164 0 >> 854 7.173 7.173 1 U 9.960e+05 0.00e+00 - 0 164 164 0 >> 855 0.588 7.174 1 U 1.529e+04 0.00e+00 - 0 238 164 0 >> 856 0.588 7.133 1 U 2.218e+04 0.00e+00 - 0 238 163 0 >> 857 0.845 7.604 1 U 5.957e+03 0.00e+00 - 0 264 224 0 >> 858 1.273 7.133 1 U 6.356e+03 0.00e+00 - 0 236 163 0 >> 859 0.994 7.135 1 U 5.576e+03 0.00e+00 - 0 235 163 0 >> 860 1.696 6.985 1 U 5.648e+03 0.00e+00 - 0 251 310 0 >> 861 8.020 6.985 1 U 7.034e+03 0.00e+00 - 0 245 310 0 >> 862 6.985 8.020 1 U 8.227e+03 0.00e+00 - 0 310 245 0 >> 863 6.985 6.985 1 U 1.343e+05 0.00e+00 - 0 310 310 0 >> 864 8.242 7.532 1 U 1.641e+04 0.00e+00 - 0 61 74 0 >> 865 0.845 6.985 1 U 4.004e+03 0.00e+00 - 0 264 310 0 >> 866 3.161 6.756 1 U 4.773e+03 0.00e+00 - 0 0 79 0 >> 867 4.062 6.756 1 U 4.750e+03 0.00e+00 - 0 87 79 0 >> 868 3.946 8.288 1 U 5.118e+03 0.00e+00 - 0 110 167 0 >> 869 0.994 3.705 1 U 6.572e+03 0.00e+00 - 0 235 169 0 >> 870 0.746 3.705 1 U 2.079e+04 0.00e+00 - 0 229 169 0 >> 871 0.588 3.705 1 U 6.757e+03 0.00e+00 - 0 238 169 0 >> 872 4.165 8.020 1 U 2.947e+03 0.00e+00 - 0 198 245 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 . . 34366 1 >> 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34366 1 >> >> stop_ >> >>save_ >> ; save_