data_30409 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti ; _BMRB_accession_number 30409 _BMRB_flat_file_name bmr30409.str _Entry_type original _Submission_date 2018-02-14 _Accession_date 2018-02-14 _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 Rosengren K. J. . 2 Carstens B. B. . 3 Clark R. J. . 4 Goransson U. . . 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" 118 "13C chemical shifts" 64 "15N chemical shifts" 26 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-03-16 original BMRB . stop_ _Original_release_date 2018-03-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Isolation, Characterization, and Synthesis of the Barrettides: Disulfide-Containing Peptides from the Marine Sponge Geodia barretti. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26222779 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Carstens B. B. . 2 Rosengren K. J. . 3 Gunasekera S. . . 4 Schempp S. . . 5 Bohlin L. . . 6 Dahlstrom M. . . 7 Clark R. J. . 8 Goransson U. . . stop_ _Journal_abbreviation 'J. Nat. Prod.' _Journal_volume 78 _Journal_issue 8 _Journal_ISSN 1520-6025 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1886 _Page_last 1893 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'barrettide A' _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 3220.458 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 31 _Mol_residue_sequence ; DVSPCFCVEDETSGAKTCVP DNCDASRGTNP ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 VAL 3 SER 4 PRO 5 CYS 6 PHE 7 CYS 8 VAL 9 GLU 10 ASP 11 GLU 12 THR 13 SER 14 GLY 15 ALA 16 LYS 17 THR 18 CYS 19 VAL 20 PRO 21 ASP 22 ASN 23 CYS 24 ASP 25 ALA 26 SER 27 ARG 28 GLY 29 THR 30 ASN 31 PRO stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'Geodia barretti' 519541 Eukaryota Metazoa Geodia barretti stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1.2 mM barrettide A, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.2 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '0.62 mM barrettide A, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.62 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CcpNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Equipped with cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-1H_ECOSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ECOSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0 . M pH 5.15 . 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 DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H ECOSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ASP HA H 4.243 0.000 . 2 1 1 ASP HB2 H 2.767 0.000 . 3 1 1 ASP HB3 H 2.613 0.000 . 4 1 1 ASP CA C 53.393 0.000 . 5 1 1 ASP CB C 39.977 0.000 . 6 2 2 VAL HA H 4.140 0.000 . 7 2 2 VAL HB H 2.010 0.002 . 8 2 2 VAL CA C 62.179 0.000 . 9 2 2 VAL CB C 32.977 0.000 . 10 2 2 VAL N N 119.591 0.000 . 11 3 3 SER HA H 4.712 0.000 . 12 3 3 SER HB2 H 3.824 0.002 . 13 3 3 SER HB3 H 3.767 0.002 . 14 3 3 SER CA C 56.449 0.000 . 15 3 3 SER CB C 63.495 0.000 . 16 3 3 SER N N 121.461 0.000 . 17 4 4 PRO HA H 4.344 0.000 . 18 4 4 PRO HB2 H 2.210 0.002 . 19 4 4 PRO HB3 H 1.858 0.000 . 20 4 4 PRO HG2 H 1.977 0.002 . 21 4 4 PRO HG3 H 1.977 0.002 . 22 4 4 PRO HD2 H 3.781 0.002 . 23 4 4 PRO HD3 H 3.716 0.002 . 24 4 4 PRO CA C 63.402 0.000 . 25 4 4 PRO CB C 32.266 0.000 . 26 4 4 PRO CG C 27.405 0.000 . 27 5 5 CYS HA H 5.075 0.002 . 28 5 5 CYS HB2 H 3.093 0.002 . 29 5 5 CYS HB3 H 2.575 0.003 . 30 5 5 CYS CA C 54.800 0.000 . 31 5 5 CYS CB C 37.266 0.000 . 32 5 5 CYS N N 118.203 0.000 . 33 6 6 PHE HA H 4.925 0.000 . 34 6 6 PHE HB2 H 3.039 0.002 . 35 6 6 PHE HB3 H 3.039 0.002 . 36 6 6 PHE HD1 H 7.205 0.000 . 37 6 6 PHE HD2 H 7.205 0.000 . 38 6 6 PHE HE1 H 7.255 0.001 . 39 6 6 PHE HE2 H 7.255 0.001 . 40 6 6 PHE CA C 56.832 0.000 . 41 6 6 PHE CB C 41.481 0.000 . 42 6 6 PHE N N 129.223 0.000 . 43 7 7 CYS HA H 5.459 0.004 . 44 7 7 CYS HB2 H 2.927 0.005 . 45 7 7 CYS HB3 H 2.439 0.004 . 46 7 7 CYS CA C 55.421 0.000 . 47 7 7 CYS CB C 48.822 0.000 . 48 7 7 CYS N N 124.124 0.000 . 49 8 8 VAL HA H 4.243 0.000 . 50 8 8 VAL HB H 1.937 0.002 . 51 8 8 VAL CA C 60.504 0.000 . 52 8 8 VAL CB C 34.977 0.000 . 53 8 8 VAL N N 119.761 0.000 . 54 9 9 GLU HA H 4.712 0.000 . 55 9 9 GLU HB2 H 1.804 0.003 . 56 9 9 GLU HB3 H 1.751 0.003 . 57 9 9 GLU HG2 H 1.993 0.003 . 58 9 9 GLU HG3 H 1.993 0.003 . 59 9 9 GLU CA C 54.921 0.000 . 60 9 9 GLU CB C 31.362 0.000 . 61 9 9 GLU CG C 35.646 0.000 . 62 9 9 GLU N N 124.266 0.000 . 63 10 10 ASP HA H 4.596 0.000 . 64 10 10 ASP HB2 H 2.906 0.003 . 65 10 10 ASP HB3 H 2.569 0.002 . 66 10 10 ASP CA C 54.004 0.000 . 67 10 10 ASP CB C 42.553 0.000 . 68 10 10 ASP N N 125.512 0.000 . 69 11 11 GLU HA H 4.052 0.001 . 70 11 11 GLU HB2 H 2.069 0.002 . 71 11 11 GLU HB3 H 2.017 0.005 . 72 11 11 GLU HG2 H 2.327 0.002 . 73 11 11 GLU HG3 H 2.327 0.002 . 74 11 11 GLU CA C 58.818 0.000 . 75 11 11 GLU CB C 29.573 0.000 . 76 11 11 GLU CG C 35.959 0.000 . 77 11 11 GLU N N 126.192 0.000 . 78 12 12 THR HA H 4.154 0.000 . 79 12 12 THR HB H 4.197 0.000 . 80 12 12 THR HG2 H 1.170 0.002 . 81 12 12 THR CA C 64.882 0.000 . 82 12 12 THR CB C 68.842 0.000 . 83 12 12 THR N N 113.444 0.000 . 84 13 13 SER HA H 4.479 0.000 . 85 13 13 SER HB2 H 3.968 0.000 . 86 13 13 SER HB3 H 3.753 0.000 . 87 13 13 SER CA C 58.627 0.000 . 88 13 13 SER CB C 65.448 0.000 . 89 13 13 SER N N 115.285 0.000 . 90 14 14 GLY HA2 H 3.752 0.002 . 91 14 14 GLY CA C 45.616 0.000 . 92 14 14 GLY N N 112.339 0.000 . 93 15 15 ALA HA H 4.253 0.000 . 94 15 15 ALA HB H 1.273 0.002 . 95 15 15 ALA CA C 52.400 0.000 . 96 15 15 ALA CB C 19.702 0.000 . 97 15 15 ALA N N 122.849 0.000 . 98 16 16 LYS HA H 4.959 0.000 . 99 16 16 LYS HB2 H 1.641 0.003 . 100 16 16 LYS HB3 H 1.641 0.003 . 101 16 16 LYS HG2 H 1.279 0.002 . 102 16 16 LYS HG3 H 1.169 0.002 . 103 16 16 LYS CA C 55.647 0.000 . 104 16 16 LYS CB C 31.995 2.643 . 105 16 16 LYS CG C 25.275 0.000 . 106 16 16 LYS N N 123.189 0.000 . 107 17 17 THR HA H 4.494 0.000 . 108 17 17 THR HB H 3.929 0.002 . 109 17 17 THR HG2 H 1.126 0.002 . 110 17 17 THR CA C 61.759 0.000 . 111 17 17 THR CB C 70.812 0.000 . 112 17 17 THR N N 121.064 0.000 . 113 18 18 CYS HA H 5.546 0.008 . 114 18 18 CYS HB2 H 3.291 0.005 . 115 18 18 CYS HB3 H 3.038 0.007 . 116 18 18 CYS CA C 55.732 0.000 . 117 18 18 CYS CB C 48.400 0.020 . 118 18 18 CYS N N 125.512 0.000 . 119 19 19 VAL HA H 4.102 0.001 . 120 19 19 VAL HB H 1.952 0.002 . 121 19 19 VAL CA C 59.391 0.000 . 122 19 19 VAL CB C 35.621 0.000 . 123 19 19 VAL N N 121.121 0.000 . 124 20 20 PRO HA H 4.661 0.000 . 125 20 20 PRO HB2 H 2.448 0.000 . 126 20 20 PRO HB3 H 2.453 0.002 . 127 20 20 PRO HG2 H 1.892 0.002 . 128 20 20 PRO HG3 H 1.844 0.002 . 129 20 20 PRO HD2 H 3.652 0.002 . 130 20 20 PRO HD3 H 3.652 0.002 . 131 20 20 PRO CA C 63.249 0.000 . 132 20 20 PRO CB C 34.804 0.000 . 133 20 20 PRO CG C 26.047 0.000 . 134 21 21 ASP HA H 4.250 0.000 . 135 21 21 ASP HB2 H 2.591 0.002 . 136 21 21 ASP HB3 H 2.494 0.002 . 137 21 21 ASP CA C 55.953 0.000 . 138 21 21 ASP CB C 41.196 0.000 . 139 21 21 ASP N N 119.195 0.000 . 140 22 22 ASN HA H 4.442 0.000 . 141 22 22 ASN HB2 H 2.994 0.002 . 142 22 22 ASN HB3 H 2.667 0.002 . 143 22 22 ASN HD21 H 7.544 0.002 . 144 22 22 ASN HD22 H 6.805 0.002 . 145 22 22 ASN CA C 54.272 0.000 . 146 22 22 ASN CB C 38.096 0.017 . 147 22 22 ASN N N 114.379 2.163 . 148 23 23 CYS HA H 4.342 0.002 . 149 23 23 CYS HB2 H 3.306 0.004 . 150 23 23 CYS HB3 H 2.873 0.002 . 151 23 23 CYS CA C 48.362 9.233 . 152 23 23 CYS CB C 39.095 0.000 . 153 23 23 CYS N N 115.484 0.000 . 154 24 24 ASP HA H 4.402 0.000 . 155 24 24 ASP HB2 H 2.656 0.002 . 156 24 24 ASP HB3 H 2.656 0.002 . 157 24 24 ASP CA C 54.234 0.000 . 158 24 24 ASP N N 123.331 1.246 . 159 25 25 ALA HA H 4.161 0.000 . 160 25 25 ALA HB H 1.342 0.002 . 161 25 25 ALA HB H 1.342 0.000 . 162 25 25 ALA HB H 1.342 0.002 . 163 25 25 ALA CA C 53.049 0.000 . 164 25 25 ALA CB C 18.859 0.000 . 165 26 26 SER HA H 4.327 0.002 . 166 26 26 SER HB2 H 3.834 0.002 . 167 26 26 SER HB3 H 3.834 0.002 . 168 26 26 SER CA C 58.932 0.000 . 169 26 26 SER N N 114.067 0.000 . 170 27 27 ARG HA H 4.310 0.000 . 171 27 27 ARG HB2 H 1.847 0.002 . 172 27 27 ARG HB3 H 1.723 0.003 . 173 27 27 ARG HG2 H 1.601 0.003 . 174 27 27 ARG HG3 H 1.601 0.003 . 175 27 27 ARG HD2 H 3.139 0.002 . 176 27 27 ARG HD3 H 3.139 0.002 . 177 27 27 ARG HE H 7.153 0.000 . 178 27 27 ARG CA C 56.335 0.000 . 179 27 27 ARG CB C 30.716 0.000 . 180 27 27 ARG CG C 27.059 0.000 . 181 27 27 ARG N N 121.093 1.388 . 182 28 28 GLY HA2 H 3.949 0.000 . 183 28 28 GLY HA3 H 3.949 0.000 . 184 28 28 GLY CA C 45.219 0.000 . 185 28 28 GLY N N 109.336 0.000 . 186 29 29 THR HA H 4.267 0.000 . 187 29 29 THR HB H 4.151 0.002 . 188 29 29 THR HG2 H 1.115 0.002 . 189 29 29 THR CA C 61.759 0.000 . 190 29 29 THR CB C 69.899 0.000 . 191 29 29 THR N N 112.991 0.000 . 192 30 30 ASN HA H 4.940 0.004 . 193 30 30 ASN HB2 H 2.759 0.002 . 194 30 30 ASN HB3 H 2.603 0.002 . 195 30 30 ASN HD21 H 7.561 0.002 . 196 30 30 ASN HD22 H 6.853 0.002 . 197 30 30 ASN CA C 51.674 0.000 . 198 30 30 ASN CB C 38.858 0.000 . 199 30 30 ASN N N 116.079 3.566 . 200 31 31 PRO HA H 4.173 0.000 . 201 31 31 PRO HB2 H 2.159 0.002 . 202 31 31 PRO HB3 H 2.159 0.002 . 203 31 31 PRO HG2 H 1.925 0.000 . 204 31 31 PRO HG3 H 1.925 0.000 . 205 31 31 PRO HD2 H 3.680 0.002 . 206 31 31 PRO HD3 H 3.610 0.002 . 207 31 31 PRO CA C 64.891 0.000 . 208 31 31 PRO CB C 32.164 0.000 . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details ; Peak list from NOESY spectrum analysed and sequentially assigned in CARA and subsequently all NOESY peaks were autoassigned using CYANA. ; _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 30409 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details >>; >>Peak list from NOESY spectrum analysed and sequentially assigned in CARA and subsequently all NOESY peaks were autoassigned using CYANA. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 1H >># INAME 2 1H >> 2 4.052 9.041 2 U 0.000e+00 0.00e+00 - 0 144 142 0 >> 3 2.326 9.041 2 U 0.000e+00 0.00e+00 - 0 152 142 0 >> 4 5.539 8.979 2 U 0.000e+00 0.00e+00 - 0 237 235 0 >> 5 3.288 8.979 2 U 0.000e+00 0.00e+00 - 0 239 235 0 >> 6 3.033 8.979 2 U 0.000e+00 0.00e+00 - 0 240 235 0 >> 7 4.101 8.812 2 U 0.000e+00 0.00e+00 - 0 246 244 0 >> 12 4.494 8.691 2 U 0.000e+00 0.00e+00 - 0 224 222 0 >> 13 3.928 8.691 2 U 0.000e+00 0.00e+00 - 0 226 222 0 >> 17 3.038 8.590 2 U 0.000e+00 0.00e+00 - 0 72 66 0 >> 18 2.924 8.576 2 U 0.000e+00 0.00e+00 - 0 93 89 0 >> 19 2.436 8.576 2 U 0.000e+00 0.00e+00 - 0 94 89 0 >> 20 5.458 8.576 2 U 0.000e+00 0.00e+00 - 0 91 89 0 >> 21 4.959 8.561 2 U 0.000e+00 0.00e+00 - 0 199 197 0 >> 22 4.698 8.559 2 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 23 4.140 8.570 2 U 0.000e+00 0.00e+00 - 0 15 13 0 >> 24 2.009 8.570 2 U 0.000e+00 0.00e+00 - 0 17 13 0 >> 27 1.166 8.561 2 U 0.000e+00 0.00e+00 - 0 206 197 0 >> 28 0.815 8.627 2 U 0.000e+00 0.00e+00 - 0 113 98 0 >> 33 1.990 8.501 2 U 0.000e+00 0.00e+00 - 0 126 116 0 >> 35 4.712 8.443 2 U 0.000e+00 0.00e+00 - 0 33 31 0 >> 36 3.822 8.443 2 U 0.000e+00 0.00e+00 - 0 35 31 0 >> 37 3.764 8.443 2 U 0.000e+00 0.00e+00 - 0 36 31 0 >> 40 4.943 8.377 2 U 0.000e+00 0.00e+00 - 0 391 389 0 >> 42 2.757 8.377 2 U 0.000e+00 0.00e+00 - 0 393 389 0 >> 43 2.600 8.377 2 U 0.000e+00 0.00e+00 - 0 394 389 0 >> 45 4.250 8.331 2 U 0.000e+00 0.00e+00 - 0 280 278 0 >> 46 3.949 8.281 2 U 0.000e+00 0.00e+00 - 0 373 369 0 >> 47 4.479 8.234 2 U 0.000e+00 0.00e+00 - 0 172 170 0 >> 48 3.968 8.234 2 U 0.000e+00 0.00e+00 - 0 174 170 0 >> 49 4.106 8.223 2 U 0.000e+00 0.00e+00 - 0 182 180 0 >> 50 3.750 8.223 2 U 0.000e+00 0.00e+00 - 0 183 180 0 >> 53 5.076 8.093 2 U 0.000e+00 0.00e+00 - 0 59 57 0 >> 54 3.091 8.093 2 U 0.000e+00 0.00e+00 - 0 61 57 0 >> 55 2.572 8.093 2 U 0.000e+00 0.00e+00 - 0 62 57 0 >> 56 4.310 8.091 2 U 0.000e+00 0.00e+00 - 0 345 343 0 >> 57 1.721 8.091 2 U 0.000e+00 0.00e+00 - 0 348 343 0 >> 58 1.599 8.091 2 U 0.000e+00 0.00e+00 - 0 353 343 0 >> 59 4.325 8.054 2 U 0.000e+00 0.00e+00 - 0 335 333 0 >> 60 3.832 8.054 2 U 0.000e+00 0.00e+00 - 0 339 333 0 >> 62 4.267 7.998 2 U 0.000e+00 0.00e+00 - 0 378 376 0 >> 63 4.150 7.998 2 U 0.000e+00 0.00e+00 - 0 380 376 0 >> 64 1.113 7.998 2 U 0.000e+00 0.00e+00 - 0 381 376 0 >> 65 4.300 7.916 2 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 66 4.253 7.845 2 U 0.000e+00 0.00e+00 - 0 189 187 0 >> 67 1.271 7.845 2 U 0.000e+00 0.00e+00 - 0 190 187 0 >> 68 4.596 8.526 2 U 0.000e+00 0.00e+00 - 0 133 131 0 >> 69 1.340 7.746 2 U 0.000e+00 0.00e+00 - 0 326 323 0 >> 71 3.137 7.153 2 U 0.000e+00 0.00e+00 - 0 357 359 0 >> 72 1.846 7.153 2 U 0.000e+00 0.00e+00 - 0 347 359 0 >> 73 1.721 7.153 2 U 0.000e+00 0.00e+00 - 0 348 359 0 >> 74 1.599 7.153 2 U 0.000e+00 0.00e+00 - 0 353 359 0 >> 76 2.016 9.041 1 U 0.000e+00 0.00e+00 - 0 147 142 0 >> 78 1.936 8.627 1 U 0.000e+00 0.00e+00 - 0 102 98 0 >> 79 1.276 8.561 1 U 0.000e+00 0.00e+00 - 0 205 197 0 >> 80 1.846 8.091 1 U 0.000e+00 0.00e+00 - 0 347 343 0 >> 81 4.925 8.590 1 U 0.000e+00 0.00e+00 - 0 68 66 0 >> 82 4.846 8.120 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 83 4.167 7.912 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 84 1.094 7.916 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 85 4.161 7.746 1 U 0.000e+00 0.00e+00 - 0 325 323 0 >> 86 2.906 8.526 1 U 0.000e+00 0.00e+00 - 0 135 131 0 >> 87 2.567 8.526 1 U 0.000e+00 0.00e+00 - 0 136 131 0 >> 88 3.038 7.204 1 U 0.000e+00 0.00e+00 - 0 72 73 0 >> 89 4.925 7.205 1 U 0.000e+00 0.00e+00 - 0 68 73 0 >> 90 4.925 7.254 1 U 0.000e+00 0.00e+00 - 0 68 74 0 >> 91 3.038 7.255 1 U 0.000e+00 0.00e+00 - 0 72 74 0 >> 92 3.038 8.576 1 U 0.000e+00 0.00e+00 - 0 72 89 0 >> 93 4.925 8.576 1 U 0.000e+00 0.00e+00 - 0 68 89 0 >> 94 2.572 8.590 1 U 0.000e+00 0.00e+00 - 0 62 66 0 >> 95 3.091 8.590 1 U 0.000e+00 0.00e+00 - 0 61 66 0 >> 96 5.076 8.590 1 U 0.000e+00 0.00e+00 - 0 59 66 0 >> 97 4.344 2.211 1 U 0.000e+00 0.00e+00 - 0 43 45 0 >> 98 4.344 1.978 1 U 0.000e+00 0.00e+00 - 0 43 51 0 >> 99 4.344 1.858 1 U 0.000e+00 0.00e+00 - 0 43 46 0 >> 100 3.780 1.858 1 U 0.000e+00 0.00e+00 - 0 52 46 0 >> 101 3.714 1.858 1 U 0.000e+00 0.00e+00 - 0 53 46 0 >> 102 3.780 1.978 1 U 0.000e+00 0.00e+00 - 0 52 51 0 >> 103 3.714 1.978 1 U 0.000e+00 0.00e+00 - 0 53 51 0 >> 104 3.714 2.211 1 U 0.000e+00 0.00e+00 - 0 53 45 0 >> 105 3.780 2.211 1 U 0.000e+00 0.00e+00 - 0 52 45 0 >> 106 2.207 1.978 1 U 0.000e+00 0.00e+00 - 0 45 51 0 >> 107 2.207 1.858 1 U 0.000e+00 0.00e+00 - 0 45 46 0 >> 108 1.974 1.858 1 U 0.000e+00 0.00e+00 - 0 51 46 0 >> 109 4.344 8.093 1 U 0.000e+00 0.00e+00 - 0 43 57 0 >> 110 5.458 8.627 1 U 0.000e+00 0.00e+00 - 0 91 98 0 >> 112 4.243 8.627 1 U 0.000e+00 0.00e+00 - 0 100 98 0 >> 113 2.924 8.627 1 U 0.000e+00 0.00e+00 - 0 93 98 0 >> 114 2.436 8.627 1 U 0.000e+00 0.00e+00 - 0 94 98 0 >> 117 1.535 8.561 1 U 0.000e+00 0.00e+00 - 0 211 197 0 >> 118 1.639 8.561 1 U 0.000e+00 0.00e+00 - 0 203 197 0 >> 119 1.749 8.501 1 U 0.000e+00 0.00e+00 - 0 121 116 0 >> 121 1.124 8.691 1 U 0.000e+00 0.00e+00 - 0 227 222 0 >> 122 1.351 8.333 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 123 2.492 8.331 1 U 0.000e+00 0.00e+00 - 0 283 278 0 >> 124 1.293 7.960 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 126 2.993 6.806 1 U 0.000e+00 0.00e+00 - 0 293 299 0 >> 127 2.665 6.806 1 U 0.000e+00 0.00e+00 - 0 294 299 0 >> 128 4.712 8.526 1 U 0.000e+00 0.00e+00 - 0 118 131 0 >> 130 4.402 8.383 1 U 0.000e+00 0.00e+00 - 0 314 312 0 >> 131 4.402 7.746 1 U 0.000e+00 0.00e+00 - 0 314 323 0 >> 132 4.161 8.054 1 U 0.000e+00 0.00e+00 - 0 325 333 0 >> 133 1.342 8.054 1 U 0.000e+00 0.00e+00 - 0 329 333 0 >> 134 4.253 8.561 1 U 0.000e+00 0.00e+00 - 0 189 197 0 >> 135 4.310 8.281 1 U 0.000e+00 0.00e+00 - 0 345 369 0 >> 136 8.087 4.329 1 U 0.000e+00 0.00e+00 - 0 343 335 0 >> 137 3.949 7.998 1 U 0.000e+00 0.00e+00 - 0 373 376 0 >> 138 1.168 8.406 1 U 0.000e+00 0.00e+00 - 0 162 157 0 >> 139 4.154 8.406 1 U 0.000e+00 0.00e+00 - 0 159 157 0 >> 140 1.344 7.621 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 141 4.959 8.691 1 U 0.000e+00 0.00e+00 - 0 199 222 0 >> 142 4.494 8.979 1 U 0.000e+00 0.00e+00 - 0 224 235 0 >> 143 0.894 8.812 1 U 0.000e+00 0.00e+00 - 0 259 244 0 >> 144 1.951 8.812 1 U 0.000e+00 0.00e+00 - 0 248 244 0 >> 146 4.712 8.501 1 U 0.000e+00 0.00e+00 - 0 118 116 0 >> 148 5.539 8.812 1 U 0.000e+00 0.00e+00 - 0 237 244 0 >> 149 1.124 8.979 1 U 0.000e+00 0.00e+00 - 0 227 235 0 >> 150 0.894 8.979 1 U 0.000e+00 0.00e+00 - 0 259 235 0 >> 151 3.928 8.979 1 U 0.000e+00 0.00e+00 - 0 226 235 0 >> 152 3.033 8.812 1 U 0.000e+00 0.00e+00 - 0 240 244 0 >> 153 3.288 8.812 1 U 0.000e+00 0.00e+00 - 0 239 244 0 >> 154 4.243 8.501 1 U 0.000e+00 0.00e+00 - 0 100 116 0 >> 155 4.712 3.784 1 U 0.000e+00 0.00e+00 - 0 33 52 0 >> 156 4.712 3.718 1 U 0.000e+00 0.00e+00 - 0 33 53 0 >> 157 4.140 8.443 1 U 0.000e+00 0.00e+00 - 0 15 31 0 >> 158 2.009 8.443 1 U 0.000e+00 0.00e+00 - 0 17 31 0 >> 159 0.875 8.443 1 U 0.000e+00 0.00e+00 - 0 28 31 0 >> 160 0.875 8.570 1 U 0.000e+00 0.00e+00 - 0 28 13 0 >> 161 4.712 3.826 1 U 0.000e+00 0.00e+00 - 0 33 35 0 >> 162 4.712 3.768 1 U 0.000e+00 0.00e+00 - 0 33 36 0 >> 163 3.822 3.768 1 U 0.000e+00 0.00e+00 - 0 35 36 0 >> 164 3.780 3.718 1 U 0.000e+00 0.00e+00 - 0 52 53 0 >> 165 4.243 8.501 1 U 0.000e+00 0.00e+00 - 0 100 116 0 >> 166 1.936 8.501 1 U 0.000e+00 0.00e+00 - 0 102 116 0 >> 167 0.815 8.501 1 U 0.000e+00 0.00e+00 - 0 113 116 0 >> 168 1.936 0.819 1 U 0.000e+00 0.00e+00 - 0 102 113 0 >> 169 4.243 0.819 1 U 0.000e+00 0.00e+00 - 0 100 113 0 >> 170 4.243 1.940 1 U 0.000e+00 0.00e+00 - 0 100 102 0 >> 171 1.803 8.501 1 U 0.000e+00 0.00e+00 - 0 120 116 0 >> 172 4.712 1.994 1 U 0.000e+00 0.00e+00 - 0 118 126 0 >> 173 4.712 1.807 1 U 0.000e+00 0.00e+00 - 0 118 120 0 >> 174 4.712 1.753 1 U 0.000e+00 0.00e+00 - 0 118 121 0 >> 175 1.990 1.807 1 U 0.000e+00 0.00e+00 - 0 126 120 0 >> 176 1.990 1.753 1 U 0.000e+00 0.00e+00 - 0 126 121 0 >> 177 1.803 1.753 1 U 0.000e+00 0.00e+00 - 0 120 121 0 >> 178 1.998 8.526 1 U 0.000e+00 0.00e+00 - 0 126 131 0 >> 179 1.799 8.526 1 U 0.000e+00 0.00e+00 - 0 120 131 0 >> 180 1.745 8.526 1 U 0.000e+00 0.00e+00 - 0 121 131 0 >> 181 4.712 8.526 1 U 0.000e+00 0.00e+00 - 0 118 131 0 >> 182 4.596 2.910 1 U 0.000e+00 0.00e+00 - 0 133 135 0 >> 183 4.596 2.571 1 U 0.000e+00 0.00e+00 - 0 133 136 0 >> 184 2.906 2.571 1 U 0.000e+00 0.00e+00 - 0 135 136 0 >> 185 4.596 9.041 1 U 0.000e+00 0.00e+00 - 0 133 142 0 >> 186 2.902 9.041 1 U 0.000e+00 0.00e+00 - 0 135 142 0 >> 187 2.567 9.041 1 U 0.000e+00 0.00e+00 - 0 136 142 0 >> 188 2.066 9.041 1 U 0.000e+00 0.00e+00 - 0 146 142 0 >> 189 4.052 2.330 1 U 0.000e+00 0.00e+00 - 0 144 152 0 >> 190 4.052 2.070 1 U 0.000e+00 0.00e+00 - 0 144 146 0 >> 191 4.052 2.020 1 U 0.000e+00 0.00e+00 - 0 144 147 0 >> 192 2.326 2.070 1 U 0.000e+00 0.00e+00 - 0 152 146 0 >> 193 2.326 2.020 1 U 0.000e+00 0.00e+00 - 0 152 147 0 >> 194 2.066 2.020 1 U 0.000e+00 0.00e+00 - 0 146 147 0 >> 195 4.049 8.406 1 U 0.000e+00 0.00e+00 - 0 144 157 0 >> 196 2.326 8.406 1 U 0.000e+00 0.00e+00 - 0 152 157 0 >> 197 2.070 8.406 1 U 0.000e+00 0.00e+00 - 0 146 157 0 >> 198 2.008 8.406 1 U 0.000e+00 0.00e+00 - 0 147 157 0 >> 199 4.197 8.406 1 U 0.000e+00 0.00e+00 - 0 161 157 0 >> 200 4.154 4.197 1 U 0.000e+00 0.00e+00 - 0 159 161 0 >> 201 4.154 1.172 1 U 0.000e+00 0.00e+00 - 0 159 162 0 >> 202 4.197 1.172 1 U 0.000e+00 0.00e+00 - 0 161 162 0 >> 203 4.154 8.234 1 U 0.000e+00 0.00e+00 - 0 159 170 0 >> 204 4.197 8.234 1 U 0.000e+00 0.00e+00 - 0 161 170 0 >> 205 1.168 8.234 1 U 0.000e+00 0.00e+00 - 0 162 170 0 >> 206 4.479 8.223 1 U 0.000e+00 0.00e+00 - 0 172 180 0 >> 207 3.968 8.223 1 U 0.000e+00 0.00e+00 - 0 174 180 0 >> 208 4.106 3.754 1 U 0.000e+00 0.00e+00 - 0 182 183 0 >> 209 4.479 3.968 1 U 0.000e+00 0.00e+00 - 0 172 174 0 >> 210 4.479 7.845 1 U 0.000e+00 0.00e+00 - 0 172 187 0 >> 211 4.106 7.845 1 U 0.000e+00 0.00e+00 - 0 182 187 0 >> 212 3.968 7.845 1 U 0.000e+00 0.00e+00 - 0 174 187 0 >> 213 3.750 7.845 1 U 0.000e+00 0.00e+00 - 0 183 187 0 >> 214 1.271 8.561 1 U 0.000e+00 0.00e+00 - 0 190 197 0 >> 215 2.826 8.561 1 U 0.000e+00 0.00e+00 - 0 215 197 0 >> 216 4.959 1.643 1 U 0.000e+00 0.00e+00 - 0 199 203 0 >> 217 4.959 1.539 1 U 0.000e+00 0.00e+00 - 0 199 211 0 >> 218 4.959 1.170 1 U 0.000e+00 0.00e+00 - 0 199 206 0 >> 219 4.959 2.830 1 U 0.000e+00 0.00e+00 - 0 199 215 0 >> 220 4.959 1.280 1 U 0.000e+00 0.00e+00 - 0 199 205 0 >> 221 2.826 1.643 1 U 0.000e+00 0.00e+00 - 0 215 203 0 >> 222 2.826 1.539 1 U 0.000e+00 0.00e+00 - 0 215 211 0 >> 223 2.826 1.280 1 U 0.000e+00 0.00e+00 - 0 215 205 0 >> 224 2.826 1.170 1 U 0.000e+00 0.00e+00 - 0 215 206 0 >> 225 1.639 1.539 1 U 0.000e+00 0.00e+00 - 0 203 211 0 >> 226 1.639 1.280 1 U 0.000e+00 0.00e+00 - 0 203 205 0 >> 227 1.639 1.170 1 U 0.000e+00 0.00e+00 - 0 203 206 0 >> 228 1.535 1.280 1 U 0.000e+00 0.00e+00 - 0 211 205 0 >> 229 1.535 1.170 1 U 0.000e+00 0.00e+00 - 0 211 206 0 >> 230 1.276 1.170 1 U 0.000e+00 0.00e+00 - 0 205 206 0 >> 231 1.647 8.691 1 U 0.000e+00 0.00e+00 - 0 203 222 0 >> 232 1.542 8.691 1 U 0.000e+00 0.00e+00 - 0 211 222 0 >> 233 1.276 8.691 1 U 0.000e+00 0.00e+00 - 0 205 222 0 >> 234 1.166 8.691 1 U 0.000e+00 0.00e+00 - 0 206 222 0 >> 235 4.494 1.128 1 U 0.000e+00 0.00e+00 - 0 224 227 0 >> 236 3.928 1.128 1 U 0.000e+00 0.00e+00 - 0 226 227 0 >> 237 4.494 3.932 1 U 0.000e+00 0.00e+00 - 0 224 226 0 >> 238 5.539 3.292 1 U 0.000e+00 0.00e+00 - 0 237 239 0 >> 239 5.539 3.037 1 U 0.000e+00 0.00e+00 - 0 237 240 0 >> 240 3.288 3.037 1 U 0.000e+00 0.00e+00 - 0 239 240 0 >> 241 4.101 1.955 1 U 0.000e+00 0.00e+00 - 0 246 248 0 >> 242 4.101 0.898 1 U 0.000e+00 0.00e+00 - 0 246 259 0 >> 243 4.101 0.898 1 U 0.000e+00 0.00e+00 - 0 246 259 0 >> 244 0.894 8.331 1 U 0.000e+00 0.00e+00 - 0 259 278 0 >> 245 4.310 3.141 1 U 0.000e+00 0.00e+00 - 0 345 357 0 >> 246 4.310 3.141 1 U 0.000e+00 0.00e+00 - 0 345 357 0 >> 247 4.310 1.850 1 U 0.000e+00 0.00e+00 - 0 345 347 0 >> 248 4.310 1.725 1 U 0.000e+00 0.00e+00 - 0 345 348 0 >> 249 4.310 1.603 1 U 0.000e+00 0.00e+00 - 0 345 353 0 >> 250 3.137 1.850 1 U 0.000e+00 0.00e+00 - 0 357 347 0 >> 251 3.137 1.725 1 U 0.000e+00 0.00e+00 - 0 357 348 0 >> 252 3.137 1.725 1 U 0.000e+00 0.00e+00 - 0 357 348 0 >> 253 1.846 1.725 1 U 0.000e+00 0.00e+00 - 0 347 348 0 >> 254 1.846 1.603 1 U 0.000e+00 0.00e+00 - 0 347 353 0 >> 255 1.721 1.603 1 U 0.000e+00 0.00e+00 - 0 348 353 0 >> 256 4.310 7.153 1 U 0.000e+00 0.00e+00 - 0 345 359 0 >> 257 1.846 8.281 1 U 0.000e+00 0.00e+00 - 0 347 369 0 >> 258 1.718 8.281 1 U 0.000e+00 0.00e+00 - 0 348 369 0 >> 259 1.595 8.281 1 U 0.000e+00 0.00e+00 - 0 353 369 0 >> 260 4.267 4.154 1 U 0.000e+00 0.00e+00 - 0 378 380 0 >> 261 4.267 1.117 1 U 0.000e+00 0.00e+00 - 0 378 381 0 >> 262 4.150 1.117 1 U 0.000e+00 0.00e+00 - 0 380 381 0 >> 263 2.993 7.545 1 U 0.000e+00 0.00e+00 - 0 293 298 0 >> 264 2.665 7.545 1 U 0.000e+00 0.00e+00 - 0 294 298 0 >> 265 2.665 8.806 1 U 0.000e+00 0.00e+00 - 0 294 289 0 >> 266 2.993 8.806 1 U 0.000e+00 0.00e+00 - 0 293 289 0 >> 267 4.442 8.806 1 U 0.000e+00 0.00e+00 - 0 291 289 0 >> 268 2.654 7.746 1 U 0.000e+00 0.00e+00 - 0 318 323 0 >> 269 2.654 8.383 1 U 0.000e+00 0.00e+00 - 0 318 312 0 >> 270 4.161 1.344 1 U 0.000e+00 0.00e+00 - 0 325 326 0 >> 271 4.402 2.658 1 U 0.000e+00 0.00e+00 - 0 314 318 0 >> 272 4.343 8.383 1 U 0.000e+00 0.00e+00 - 0 305 312 0 >> 273 4.343 7.776 1 U 0.000e+00 0.00e+00 - 0 305 303 0 >> 274 8.379 7.776 1 U 0.000e+00 0.00e+00 - 0 312 303 0 >> 275 7.772 8.383 1 U 0.000e+00 0.00e+00 - 0 303 312 0 >> 277 2.871 7.776 1 U 0.000e+00 0.00e+00 - 0 308 303 0 >> 278 2.871 8.383 1 U 0.000e+00 0.00e+00 - 0 308 312 0 >> 279 3.303 8.383 1 U 0.000e+00 0.00e+00 - 0 307 312 0 >> 280 2.993 7.776 1 U 0.000e+00 0.00e+00 - 0 293 303 0 >> 281 2.665 8.806 1 U 0.000e+00 0.00e+00 - 0 294 289 0 >> 282 6.802 7.545 1 U 0.000e+00 0.00e+00 - 0 299 298 0 >> 283 7.541 6.806 1 U 0.000e+00 0.00e+00 - 0 298 299 0 >> 284 3.303 7.776 1 U 0.000e+00 0.00e+00 - 0 307 303 0 >> 285 4.442 7.776 1 U 0.000e+00 0.00e+00 - 0 291 303 0 >> 286 4.250 2.496 1 U 0.000e+00 0.00e+00 - 0 280 283 0 >> 287 4.250 2.594 1 U 0.000e+00 0.00e+00 - 0 280 282 0 >> 288 2.590 2.496 1 U 0.000e+00 0.00e+00 - 0 282 283 0 >> 289 4.250 8.806 1 U 0.000e+00 0.00e+00 - 0 280 289 0 >> 290 2.590 8.806 1 U 0.000e+00 0.00e+00 - 0 282 289 0 >> 291 2.492 8.806 1 U 0.000e+00 0.00e+00 - 0 283 289 0 >> 292 2.590 8.331 1 U 0.000e+00 0.00e+00 - 0 282 278 0 >> 293 3.651 8.331 1 U 0.000e+00 0.00e+00 - 0 275 278 0 >> 295 1.889 8.331 1 U 0.000e+00 0.00e+00 - 0 270 278 0 >> 296 1.841 8.331 1 U 0.000e+00 0.00e+00 - 0 271 278 0 >> 297 2.451 8.331 1 U 0.000e+00 0.00e+00 - 0 268 278 0 >> 298 4.661 8.331 1 U 0.000e+00 0.00e+00 - 0 264 278 0 >> 299 4.661 3.655 1 U 0.000e+00 0.00e+00 - 0 264 275 0 >> 300 4.661 2.455 1 U 0.000e+00 0.00e+00 - 0 264 268 0 >> 301 4.661 1.893 1 U 0.000e+00 0.00e+00 - 0 264 270 0 >> 302 4.661 1.845 1 U 0.000e+00 0.00e+00 - 0 264 271 0 >> 303 3.651 2.455 1 U 0.000e+00 0.00e+00 - 0 275 268 0 >> 304 3.651 1.893 1 U 0.000e+00 0.00e+00 - 0 275 270 0 >> 305 3.651 1.845 1 U 0.000e+00 0.00e+00 - 0 275 271 0 >> 306 2.451 1.893 1 U 0.000e+00 0.00e+00 - 0 268 270 0 >> 307 2.451 1.845 1 U 0.000e+00 0.00e+00 - 0 268 271 0 >> 308 1.889 1.845 1 U 0.000e+00 0.00e+00 - 0 270 271 0 >> 309 4.101 8.331 1 U 0.000e+00 0.00e+00 - 0 246 278 0 >> 310 1.951 8.331 1 U 0.000e+00 0.00e+00 - 0 248 278 0 >> 311 4.661 4.105 1 U 0.000e+00 0.00e+00 - 0 264 246 0 >> 312 4.101 2.448 1 U 0.000e+00 0.00e+00 - 0 246 266 0 >> 313 4.098 1.894 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 314 4.102 1.844 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 315 3.832 8.091 1 U 0.000e+00 0.00e+00 - 0 339 343 0 >> 316 4.267 8.377 1 U 0.000e+00 0.00e+00 - 0 378 389 0 >> 317 4.150 8.377 1 U 0.000e+00 0.00e+00 - 0 380 389 0 >> 318 1.114 8.377 1 U 0.000e+00 0.00e+00 - 0 381 389 0 >> 319 4.943 2.761 1 U 0.000e+00 0.00e+00 - 0 391 393 0 >> 320 4.943 2.604 1 U 0.000e+00 0.00e+00 - 0 391 394 0 >> 321 2.757 2.604 1 U 0.000e+00 0.00e+00 - 0 393 394 0 >> 322 4.933 3.612 1 U 0.000e+00 0.00e+00 - 0 391 415 0 >> 323 4.936 3.683 1 U 0.000e+00 0.00e+00 - 0 391 414 0 >> 324 3.679 3.612 1 U 0.000e+00 0.00e+00 - 0 414 415 0 >> 325 3.608 2.160 1 U 0.000e+00 0.00e+00 - 0 415 409 0 >> 326 3.679 2.160 1 U 0.000e+00 0.00e+00 - 0 414 409 0 >> 327 3.608 1.925 1 U 0.000e+00 0.00e+00 - 0 415 413 0 >> 328 3.679 1.925 1 U 0.000e+00 0.00e+00 - 0 414 413 0 >> 329 4.173 2.160 1 U 0.000e+00 0.00e+00 - 0 405 409 0 >> 330 4.173 1.925 1 U 0.000e+00 0.00e+00 - 0 405 413 0 >> 331 2.156 1.925 1 U 0.000e+00 0.00e+00 - 0 409 413 0 >> 332 6.851 7.563 1 U 0.000e+00 0.00e+00 - 0 399 398 0 >> 333 7.559 6.855 1 U 0.000e+00 0.00e+00 - 0 398 399 0 >> 334 1.943 5.557 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 335 2.436 5.557 1 U 0.000e+00 0.00e+00 - 0 94 237 0 >> 336 2.436 5.462 1 U 0.000e+00 0.00e+00 - 0 94 91 0 >> 337 1.935 5.472 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 338 2.924 5.462 1 U 0.000e+00 0.00e+00 - 0 93 91 0 >> 339 2.924 5.554 1 U 0.000e+00 0.00e+00 - 0 93 237 0 >> 340 3.032 5.554 1 U 0.000e+00 0.00e+00 - 0 240 237 0 >> 341 3.038 5.462 1 U 0.000e+00 0.00e+00 - 0 240 91 0 >> 342 3.288 5.462 1 U 0.000e+00 0.00e+00 - 0 239 91 0 >> 343 3.290 5.553 1 U 0.000e+00 0.00e+00 - 0 239 237 0 >> 344 4.252 5.468 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 345 4.252 5.550 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 346 4.104 5.550 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 347 5.460 5.559 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 348 5.534 5.468 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 349 5.458 2.928 1 U 0.000e+00 0.00e+00 - 0 91 93 0 >> 350 5.458 2.440 1 U 0.000e+00 0.00e+00 - 0 91 94 0 >> 351 2.924 2.440 1 U 0.000e+00 0.00e+00 - 0 93 94 0 >> 352 4.343 3.307 1 U 0.000e+00 0.00e+00 - 0 305 307 0 >> 353 4.343 2.875 1 U 0.000e+00 0.00e+00 - 0 305 308 0 >> 354 3.303 2.875 1 U 0.000e+00 0.00e+00 - 0 307 308 0 >> 355 5.076 3.095 1 U 0.000e+00 0.00e+00 - 0 59 61 0 >> 356 5.076 2.576 1 U 0.000e+00 0.00e+00 - 0 59 62 0 >> 357 3.091 2.576 1 U 0.000e+00 0.00e+00 - 0 61 62 0 >> 358 5.074 3.312 1 U 0.000e+00 0.00e+00 - 0 59 307 0 >> 359 5.071 2.872 1 U 0.000e+00 0.00e+00 - 0 59 308 0 >> 360 4.341 3.095 1 U 0.000e+00 0.00e+00 - 0 305 61 0 >> 361 4.338 2.580 1 U 0.000e+00 0.00e+00 - 0 305 62 0 >> 362 5.450 3.302 1 U 0.000e+00 0.00e+00 - 0 91 239 0 >> 363 5.453 3.054 1 U 0.000e+00 0.00e+00 - 0 91 240 0 >> 364 5.537 2.938 1 U 0.000e+00 0.00e+00 - 0 237 93 0 >> 365 5.542 2.449 1 U 0.000e+00 0.00e+00 - 0 237 94 0 >> 366 4.925 3.042 1 U 0.000e+00 0.00e+00 - 0 68 72 0 >> 367 5.540 8.626 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 368 5.453 8.691 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 369 5.459 8.811 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 370 0.816 7.256 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 371 0.816 7.209 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 372 0.887 7.257 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 373 0.890 7.207 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 374 1.115 7.209 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 375 1.115 7.254 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 376 1.836 7.258 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 377 1.836 7.208 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 378 2.187 7.208 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 379 2.187 7.254 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 380 1.939 7.254 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 381 1.939 7.209 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 382 1.985 7.209 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 383 1.980 7.256 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 384 4.140 2.013 1 U 0.000e+00 0.00e+00 - 0 15 17 0 >> 385 4.140 0.879 1 U 0.000e+00 0.00e+00 - 0 15 28 0 >> 386 2.009 0.879 1 U 0.000e+00 0.00e+00 - 0 17 28 0 >> 387 4.253 1.275 1 U 0.000e+00 0.00e+00 - 0 189 190 0 >> 388 1.951 0.898 1 U 0.000e+00 0.00e+00 - 0 248 259 0 >> 389 4.442 2.997 1 U 0.000e+00 0.00e+00 - 0 291 293 0 >> 390 4.442 2.669 1 U 0.000e+00 0.00e+00 - 0 291 294 0 >> 391 2.993 2.669 1 U 0.000e+00 0.00e+00 - 0 293 294 0 >> 392 4.325 3.836 1 U 0.000e+00 0.00e+00 - 0 335 339 0 >> 393 1.122 5.554 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 394 1.122 5.471 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 395 0.889 5.471 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 396 0.814 5.470 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 397 0.814 5.554 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 398 0.892 5.554 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 399 4.926 5.463 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 400 4.960 8.526 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 401 7.761 8.805 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 402 8.318 8.806 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 403 8.578 8.812 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 404 8.676 8.978 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 405 8.792 8.979 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 406 8.391 9.041 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 407 8.218 9.040 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 408 8.213 8.527 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 409 8.213 8.408 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 410 7.834 8.525 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 411 8.077 8.591 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 412 7.192 8.583 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 413 1.167 9.040 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 414 0.813 9.041 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 415 0.816 8.807 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 416 1.117 8.806 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 417 0.813 8.690 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 418 0.892 8.589 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 419 0.814 8.573 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 420 0.878 8.501 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 421 1.122 8.628 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 422 1.275 8.628 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 423 1.158 8.628 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 424 1.122 8.560 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 425 1.120 8.526 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 426 1.335 8.382 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 427 1.930 8.689 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 428 1.997 8.691 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 429 2.436 8.689 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 430 2.197 8.094 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 431 1.977 8.096 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 432 1.948 8.588 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 433 3.022 8.382 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 434 3.292 8.589 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 435 2.902 8.406 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 436 2.900 8.233 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 437 2.567 8.231 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 438 2.568 8.409 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 439 4.090 8.498 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 440 3.648 8.590 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 441 3.703 8.092 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 442 4.403 8.056 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 443 4.967 8.629 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 444 5.076 8.810 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 445 4.709 8.688 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 446 4.598 8.407 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 447 7.729 8.055 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 448 7.728 8.381 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 449 7.831 8.224 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 450 8.077 8.282 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 451 9.024 8.528 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 452 8.510 9.043 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 453 9.024 8.408 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 454 8.962 8.689 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 455 8.961 8.808 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 456 8.797 8.590 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 457 8.795 8.332 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 458 9.024 8.230 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 459 8.510 8.225 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 460 8.574 8.095 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 461 8.568 7.205 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 462 8.568 7.255 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 463 8.795 7.776 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 464 8.961 7.778 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 465 8.517 7.846 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 466 8.211 7.846 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 467 8.366 8.000 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 468 8.267 7.999 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 469 8.042 7.747 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 470 8.369 7.746 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 473 5.457 7.208 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 474 4.598 7.207 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 475 2.565 7.255 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 476 2.565 7.209 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 477 1.347 7.845 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 478 1.999 7.846 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 479 2.568 7.846 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 480 1.941 7.776 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 481 1.838 7.775 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 482 2.904 7.845 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 483 2.660 7.776 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 484 3.034 7.776 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 485 3.645 7.775 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 486 4.249 7.775 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 487 1.997 8.227 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 488 3.753 8.528 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 489 4.254 8.978 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 490 4.245 8.692 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 493 4.445 8.384 1 U 0.000e+00 0.00e+00 - 0 0 0 0 >> 494 3.753 8.236 1 U 0.000e+00 0.00e+00 - 0 175 170 0 >> 495 3.753 8.223 1 U 0.000e+00 0.00e+00 - 0 175 180 0 >> 496 4.479 3.753 1 U 0.000e+00 0.00e+00 - 0 172 175 0 >> 497 3.968 3.753 1 U 0.000e+00 0.00e+00 - 0 174 175 0 >> 498 4.243 8.570 1 U 0.000e+00 0.00e+00 - 0 4 13 0 >> 499 4.243 2.767 1 U 0.000e+00 0.00e+00 - 0 4 6 0 >> 500 4.243 2.613 1 U 0.000e+00 0.00e+00 - 0 4 7 0 >> 501 2.767 2.613 1 U 0.000e+00 0.00e+00 - 0 6 7 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 2 . 12 ppm . . . 4.76 . . 30409 1 >> 2 . . H 1 H 1 . 12 ppm . . . 4.76 . . 30409 1 >> >> stop_ >> >>save_ >> ; save_