data_30318 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of kappa-theraphotoxin-Aa1a ; _BMRB_accession_number 30318 _BMRB_flat_file_name bmr30318.str _Entry_type original _Submission_date 2017-07-28 _Accession_date 2017-07-28 _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 Chin Y. K.Y. . 2 Ma L. . . 3 King G. F. . 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" 211 "13C chemical shifts" 121 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-07-19 update BMRB 'update entry citation' 2018-07-24 original author 'original release' stop_ _Original_release_date 2017-08-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Novel venom-derived inhibitors of the human EAG channel, a putative antiepileptic drug target ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30149017 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Linlin . . 2 Chin Yanni . . 3 Dekan Zoltan . . 4 Herzig Volker . . 5 Chow 'Chun Yuen' Y. . 6 Heighway Jacqueline . . 7 Lam 'Sau Wing' W. . 8 Guillemin Gilles J. . 9 Alewood Paul F. . 10 King Glenn F. . stop_ _Journal_abbreviation 'Biochem. Pharmacol.' _Journal_name_full 'Biochemical pharmacology' _Journal_volume 158 _Journal_issue . _Journal_ISSN 1873-2968 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 60 _Page_last 72 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Kappa-theraphotoxin-Aa1a _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 4163.811 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 37 _Mol_residue_sequence ; GDCHKFLGWCRGEKDPCCEH LTCHVKHGWCVWDGTIX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 CYS 4 HIS 5 LYS 6 PHE 7 LEU 8 GLY 9 TRP 10 CYS 11 ARG 12 GLY 13 GLU 14 LYS 15 ASP 16 PRO 17 CYS 18 CYS 19 GLU 20 HIS 21 LEU 22 THR 23 CYS 24 HIS 25 VAL 26 LYS 27 HIS 28 GLY 29 TRP 30 CYS 31 VAL 32 TRP 33 ASP 34 GLY 35 THR 36 ILE 37 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 spiders 446523 Eukaryota Metazoa Avicularia . 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 mM Kappa-theraphotoxin-Aa1a, 20 mM sodium phosphate, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' refinement 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model B _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 20 . mM pH 7.4 0.05 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 water C 13 protons ppm 4.699 external indirect . . . 0.25144953 water H 1 protons ppm 4.699 external direct . . . 1 water N 15 protons ppm 4.699 external indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 GLY HA2 H 3.721 0.000 2 2 1 1 GLY HA3 H 3.721 0.000 2 3 1 1 GLY CA C 43.285 0.000 1 4 2 2 ASP H H 8.333 0.001 1 5 2 2 ASP HA H 4.520 0.000 1 6 2 2 ASP HB2 H 2.331 0.002 2 7 2 2 ASP HB3 H 2.550 0.000 2 8 2 2 ASP CA C 53.916 0.000 1 9 2 2 ASP CB C 41.565 0.005 1 10 2 2 ASP N N 120.857 0.000 1 11 3 3 CYS H H 8.080 0.000 1 12 3 3 CYS HA H 4.485 0.000 1 13 3 3 CYS HB2 H 2.965 0.000 2 14 3 3 CYS HB3 H 2.802 0.000 2 15 3 3 CYS CA C 54.322 0.000 1 16 3 3 CYS CB C 42.044 0.001 1 17 3 3 CYS N N 115.080 0.000 1 18 4 4 HIS H H 8.662 0.001 1 19 4 4 HIS HA H 4.487 0.000 1 20 4 4 HIS HB2 H 2.919 0.000 1 21 4 4 HIS HB3 H 2.771 0.001 1 22 4 4 HIS HD2 H 6.877 0.000 1 23 4 4 HIS HE1 H 8.406 0.001 1 24 4 4 HIS CA C 55.713 0.000 1 25 4 4 HIS CB C 31.028 0.004 1 26 4 4 HIS CD2 C 119.585 0.000 1 27 4 4 HIS CE1 C 138.521 0.000 1 28 4 4 HIS N N 126.608 0.000 1 29 5 5 LYS H H 8.303 0.001 1 30 5 5 LYS HA H 3.944 0.000 1 31 5 5 LYS HB2 H 2.000 0.001 2 32 5 5 LYS HB3 H 1.652 0.001 2 33 5 5 LYS HG2 H 1.504 0.001 2 34 5 5 LYS HG3 H 1.367 0.002 2 35 5 5 LYS HD2 H 1.652 0.001 2 36 5 5 LYS HD3 H 1.652 0.001 2 37 5 5 LYS HE2 H 2.980 0.001 2 38 5 5 LYS HE3 H 2.980 0.001 2 39 5 5 LYS CA C 55.362 0.000 1 40 5 5 LYS CB C 33.645 0.023 1 41 5 5 LYS CG C 25.689 0.004 1 42 5 5 LYS CD C 29.238 0.000 1 43 5 5 LYS CE C 42.205 0.000 1 44 5 5 LYS N N 122.632 0.000 1 45 6 6 PHE H H 8.152 0.001 1 46 6 6 PHE HA H 3.664 0.002 1 47 6 6 PHE HB2 H 2.693 0.002 1 48 6 6 PHE HB3 H 2.587 0.002 1 49 6 6 PHE HD1 H 6.841 0.001 1 50 6 6 PHE HD2 H 6.841 0.001 1 51 6 6 PHE HE1 H 7.394 0.000 1 52 6 6 PHE HE2 H 7.394 0.000 1 53 6 6 PHE HZ H 7.346 0.000 1 54 6 6 PHE CA C 59.382 0.000 1 55 6 6 PHE CB C 38.923 0.004 1 56 6 6 PHE CD1 C 131.282 0.000 1 57 6 6 PHE CE1 C 131.657 0.000 1 58 6 6 PHE CZ C 130.174 0.000 1 59 6 6 PHE N N 119.427 0.000 1 60 7 7 LEU H H 8.727 0.001 1 61 7 7 LEU HA H 3.069 0.001 1 62 7 7 LEU HB2 H 1.478 0.002 2 63 7 7 LEU HB3 H 0.711 0.001 2 64 7 7 LEU HG H -0.575 0.002 1 65 7 7 LEU HD1 H -0.321 0.001 1 66 7 7 LEU HD2 H 0.143 0.002 1 67 7 7 LEU CA C 57.218 0.000 1 68 7 7 LEU CB C 38.113 0.003 1 69 7 7 LEU CG C 25.145 0.000 1 70 7 7 LEU CD1 C 21.800 0.000 1 71 7 7 LEU CD2 C 24.942 0.000 1 72 7 7 LEU N N 121.441 0.000 1 73 8 8 GLY H H 9.017 0.001 1 74 8 8 GLY HA2 H 3.986 0.000 1 75 8 8 GLY HA3 H 3.399 0.001 1 76 8 8 GLY CA C 44.768 0.000 1 77 8 8 GLY N N 110.584 0.000 1 78 9 9 TRP H H 8.512 0.000 1 79 9 9 TRP HA H 4.295 0.001 1 80 9 9 TRP HB2 H 3.233 0.000 2 81 9 9 TRP HB3 H 3.117 0.001 2 82 9 9 TRP HD1 H 7.087 0.001 1 83 9 9 TRP HE1 H 9.771 0.001 1 84 9 9 TRP HE3 H 7.788 0.001 1 85 9 9 TRP HZ2 H 7.425 0.001 1 86 9 9 TRP HZ3 H 7.417 0.001 1 87 9 9 TRP HH2 H 7.214 0.001 1 88 9 9 TRP CA C 59.248 0.000 1 89 9 9 TRP CB C 28.986 0.001 1 90 9 9 TRP CD1 C 127.014 0.000 1 91 9 9 TRP CE3 C 121.024 0.000 1 92 9 9 TRP CZ2 C 114.254 0.000 1 93 9 9 TRP CZ3 C 123.057 0.000 1 94 9 9 TRP CH2 C 124.939 0.000 1 95 9 9 TRP N N 125.709 0.000 1 96 9 9 TRP NE1 N 128.709 0.000 1 97 10 10 CYS H H 8.505 0.001 1 98 10 10 CYS HA H 4.256 0.001 1 99 10 10 CYS HB2 H 2.605 0.000 2 100 10 10 CYS HB3 H 3.172 0.000 2 101 10 10 CYS CA C 54.127 0.000 1 102 10 10 CYS CB C 45.810 0.005 1 103 10 10 CYS N N 118.730 0.000 1 104 11 11 ARG H H 6.732 0.001 1 105 11 11 ARG HA H 3.806 0.000 1 106 11 11 ARG HB2 H 1.399 0.000 1 107 11 11 ARG HB3 H 1.570 0.000 1 108 11 11 ARG HG2 H 1.455 0.001 2 109 11 11 ARG HG3 H 1.455 0.001 2 110 11 11 ARG HD2 H 3.193 0.002 2 111 11 11 ARG HD3 H 3.193 0.002 2 112 11 11 ARG CA C 58.441 0.000 1 113 11 11 ARG CB C 29.871 0.001 1 114 11 11 ARG CG C 26.016 0.000 1 115 11 11 ARG CD C 43.793 0.000 1 116 11 11 ARG N N 128.514 0.000 1 117 12 12 GLY H H 8.910 0.001 1 118 12 12 GLY HA2 H 4.034 0.000 2 119 12 12 GLY HA3 H 3.667 0.000 2 120 12 12 GLY CA C 45.817 0.005 1 121 12 12 GLY N N 116.593 0.000 1 122 13 13 GLU H H 7.306 0.000 1 123 13 13 GLU HA H 4.280 0.000 1 124 13 13 GLU HB2 H 2.413 0.001 2 125 13 13 GLU HB3 H 1.697 0.001 2 126 13 13 GLU HG2 H 2.078 0.000 2 127 13 13 GLU HG3 H 1.771 0.001 2 128 13 13 GLU CA C 55.102 0.000 1 129 13 13 GLU CB C 30.328 0.011 1 130 13 13 GLU CG C 35.703 0.004 1 131 13 13 GLU N N 118.506 0.000 1 132 14 14 LYS H H 8.594 0.001 1 133 14 14 LYS HA H 4.007 0.001 1 134 14 14 LYS HB2 H 1.734 0.001 2 135 14 14 LYS HB3 H 1.734 0.001 2 136 14 14 LYS HG2 H 1.393 0.001 2 137 14 14 LYS HG3 H 1.393 0.001 2 138 14 14 LYS HD2 H 1.600 0.003 2 139 14 14 LYS HD3 H 1.600 0.003 2 140 14 14 LYS HE2 H 2.927 0.001 2 141 14 14 LYS HE3 H 2.927 0.001 2 142 14 14 LYS CA C 58.097 0.000 1 143 14 14 LYS CB C 32.905 0.000 1 144 14 14 LYS CG C 24.658 0.000 1 145 14 14 LYS CD C 28.898 0.000 1 146 14 14 LYS CE C 42.042 0.000 1 147 14 14 LYS N N 120.502 0.000 1 148 15 15 ASP H H 8.104 0.001 1 149 15 15 ASP HA H 4.957 0.000 1 150 15 15 ASP HB2 H 2.347 0.000 2 151 15 15 ASP HB3 H 2.107 0.000 2 152 15 15 ASP CA C 52.003 0.000 1 153 15 15 ASP CB C 40.456 0.008 1 154 15 15 ASP N N 118.769 0.000 1 155 16 16 PRO HA H 4.659 0.000 1 156 16 16 PRO HB2 H 2.311 0.001 2 157 16 16 PRO HB3 H 2.136 0.001 2 158 16 16 PRO HG2 H 2.000 0.001 2 159 16 16 PRO HG3 H 1.601 0.001 2 160 16 16 PRO HD2 H 3.641 0.002 2 161 16 16 PRO HD3 H 3.641 0.002 2 162 16 16 PRO CB C 33.055 0.004 1 163 16 16 PRO CG C 26.526 0.003 1 164 16 16 PRO CD C 49.845 0.000 1 165 17 17 CYS H H 8.677 0.001 1 166 17 17 CYS HA H 4.911 0.000 1 167 17 17 CYS HB2 H 2.501 0.000 1 168 17 17 CYS HB3 H 3.066 0.000 1 169 17 17 CYS CA C 57.142 0.000 1 170 17 17 CYS CB C 41.279 0.007 1 171 17 17 CYS N N 115.530 0.000 1 172 18 18 CYS H H 9.200 0.000 1 173 18 18 CYS HA H 4.445 0.000 1 174 18 18 CYS HB2 H 3.421 0.001 2 175 18 18 CYS HB3 H 2.529 0.003 2 176 18 18 CYS CA C 53.807 0.000 1 177 18 18 CYS CB C 39.998 0.003 1 178 18 18 CYS N N 120.311 0.000 1 179 19 19 GLU H H 8.109 0.001 1 180 19 19 GLU HA H 3.877 0.001 1 181 19 19 GLU HB2 H 1.709 0.000 2 182 19 19 GLU HB3 H 1.618 0.000 2 183 19 19 GLU HG2 H 1.716 0.000 2 184 19 19 GLU HG3 H 2.001 0.000 2 185 19 19 GLU CA C 58.024 0.000 1 186 19 19 GLU CB C 29.584 0.000 1 187 19 19 GLU CG C 35.603 0.000 1 188 19 19 GLU N N 117.788 0.000 1 189 20 20 HIS H H 8.614 0.000 1 190 20 20 HIS HA H 4.295 0.000 1 191 20 20 HIS HB2 H 3.912 0.000 2 192 20 20 HIS HB3 H 3.588 0.003 2 193 20 20 HIS HD2 H 7.148 0.001 1 194 20 20 HIS HE1 H 8.436 0.001 1 195 20 20 HIS CA C 57.787 0.000 1 196 20 20 HIS CB C 26.552 0.002 1 197 20 20 HIS CD2 C 120.202 0.000 1 198 20 20 HIS CE1 C 136.987 0.000 1 199 20 20 HIS N N 112.402 0.000 1 200 21 21 LEU H H 7.814 0.002 1 201 21 21 LEU HA H 5.285 0.001 1 202 21 21 LEU HB2 H 2.177 0.002 1 203 21 21 LEU HB3 H 1.033 0.002 1 204 21 21 LEU HG H 1.234 0.001 1 205 21 21 LEU HD1 H 0.579 0.001 1 206 21 21 LEU HD2 H -0.145 0.001 1 207 21 21 LEU CA C 53.475 0.000 1 208 21 21 LEU CB C 45.765 0.011 1 209 21 21 LEU CG C 26.419 0.000 1 210 21 21 LEU CD1 C 27.089 0.000 1 211 21 21 LEU CD2 C 24.526 0.000 1 212 21 21 LEU N N 118.131 0.000 1 213 22 22 THR H H 9.454 0.001 1 214 22 22 THR HA H 4.508 0.001 1 215 22 22 THR HB H 3.820 0.001 1 216 22 22 THR HG2 H 0.923 0.001 1 217 22 22 THR CA C 59.803 0.000 1 218 22 22 THR CB C 70.913 0.000 1 219 22 22 THR CG2 C 19.642 0.000 1 220 22 22 THR N N 115.598 0.000 1 221 23 23 CYS H H 8.661 0.000 1 222 23 23 CYS HA H 4.501 0.000 1 223 23 23 CYS HB2 H 2.770 0.000 2 224 23 23 CYS HB3 H 2.840 0.000 2 225 23 23 CYS CB C 39.188 0.003 1 226 23 23 CYS N N 119.403 0.000 1 227 24 24 HIS H H 8.463 0.001 1 228 24 24 HIS HA H 4.046 0.001 1 229 24 24 HIS HB2 H 3.141 0.002 1 230 24 24 HIS HB3 H 2.667 0.002 1 231 24 24 HIS HD2 H 7.192 0.000 1 232 24 24 HIS HE1 H 7.231 0.000 1 233 24 24 HIS CA C 59.239 0.000 1 234 24 24 HIS CB C 31.889 0.005 1 235 24 24 HIS CD2 C 118.681 0.000 1 236 24 24 HIS CE1 C 139.108 0.000 1 237 24 24 HIS N N 133.838 0.000 1 238 25 25 VAL H H 8.174 0.001 1 239 25 25 VAL HA H 3.526 0.002 1 240 25 25 VAL HB H 1.864 0.002 1 241 25 25 VAL HG1 H 0.756 0.001 2 242 25 25 VAL HG2 H 0.740 0.000 2 243 25 25 VAL CA C 65.313 0.000 1 244 25 25 VAL CB C 31.644 0.000 1 245 25 25 VAL CG1 C 20.489 0.000 1 246 25 25 VAL CG2 C 20.598 0.000 1 247 25 25 VAL N N 127.264 0.000 1 248 26 26 LYS H H 8.727 0.001 1 249 26 26 LYS HA H 4.211 0.001 1 250 26 26 LYS HB2 H 1.349 0.001 1 251 26 26 LYS HB3 H 1.434 0.000 1 252 26 26 LYS HG2 H 0.999 0.000 1 253 26 26 LYS HG3 H 1.219 0.000 1 254 26 26 LYS HD2 H 1.391 0.000 2 255 26 26 LYS HD3 H 1.443 0.000 2 256 26 26 LYS HE2 H 2.789 0.001 2 257 26 26 LYS HE3 H 2.789 0.001 2 258 26 26 LYS CA C 57.247 0.000 1 259 26 26 LYS CB C 33.822 0.010 1 260 26 26 LYS CG C 24.799 0.003 1 261 26 26 LYS CD C 28.739 0.000 1 262 26 26 LYS CE C 41.947 0.000 1 263 26 26 LYS N N 122.884 0.000 1 264 27 27 HIS H H 8.605 0.000 1 265 27 27 HIS HA H 3.947 0.000 1 266 27 27 HIS HB2 H 0.932 0.000 2 267 27 27 HIS HB3 H 0.311 0.001 2 268 27 27 HIS HD2 H 5.287 0.000 1 269 27 27 HIS HE1 H 7.603 0.000 1 270 27 27 HIS CA C 56.877 0.000 1 271 27 27 HIS CB C 28.296 0.006 1 272 27 27 HIS CD2 C 119.163 0.000 1 273 27 27 HIS CE1 C 138.132 0.000 1 274 27 27 HIS N N 118.441 0.000 1 275 28 28 GLY H H 7.638 0.001 1 276 28 28 GLY HA2 H 3.155 0.000 1 277 28 28 GLY HA3 H 3.311 0.001 1 278 28 28 GLY CA C 45.654 0.000 1 279 28 28 GLY N N 100.829 0.000 1 280 29 29 TRP H H 6.155 0.002 1 281 29 29 TRP HA H 5.430 0.002 1 282 29 29 TRP HB2 H 2.731 0.001 2 283 29 29 TRP HB3 H 2.512 0.002 2 284 29 29 TRP HD1 H 6.694 0.001 1 285 29 29 TRP HE1 H 10.026 0.001 1 286 29 29 TRP HE3 H 7.332 0.001 1 287 29 29 TRP HZ2 H 6.628 0.002 1 288 29 29 TRP HZ3 H 7.090 0.002 1 289 29 29 TRP HH2 H 6.797 0.001 1 290 29 29 TRP CA C 54.301 0.000 1 291 29 29 TRP CB C 31.238 0.000 1 292 29 29 TRP CD1 C 126.458 0.000 1 293 29 29 TRP CE3 C 121.047 0.000 1 294 29 29 TRP CZ2 C 113.810 0.000 1 295 29 29 TRP CZ3 C 121.768 0.000 1 296 29 29 TRP CH2 C 124.068 0.000 1 297 29 29 TRP N N 110.737 0.000 1 298 29 29 TRP NE1 N 130.324 0.000 1 299 30 30 CYS H H 8.638 0.001 1 300 30 30 CYS HA H 5.001 0.001 1 301 30 30 CYS HB2 H 2.712 0.000 1 302 30 30 CYS HB3 H 3.182 0.000 1 303 30 30 CYS CA C 55.962 0.000 1 304 30 30 CYS CB C 41.818 0.006 1 305 30 30 CYS N N 119.102 0.000 1 306 31 31 VAL H H 9.521 0.001 1 307 31 31 VAL HA H 4.973 0.000 1 308 31 31 VAL HB H 2.697 0.002 1 309 31 31 VAL HG1 H 1.039 0.002 1 310 31 31 VAL HG2 H 1.280 0.002 1 311 31 31 VAL CA C 59.505 0.000 1 312 31 31 VAL CB C 35.483 0.000 1 313 31 31 VAL CG1 C 18.575 0.000 1 314 31 31 VAL CG2 C 22.689 0.000 1 315 31 31 VAL N N 116.549 0.000 1 316 32 32 TRP H H 7.795 0.001 1 317 32 32 TRP HA H 4.916 0.001 1 318 32 32 TRP HB2 H 3.032 0.001 1 319 32 32 TRP HB3 H 3.456 0.001 1 320 32 32 TRP HD1 H 7.096 0.001 1 321 32 32 TRP HE1 H 8.822 0.003 1 322 32 32 TRP HE3 H 7.711 0.001 1 323 32 32 TRP HZ2 H 7.058 0.001 1 324 32 32 TRP HZ3 H 7.004 0.000 1 325 32 32 TRP HH2 H 7.080 0.001 1 326 32 32 TRP CA C 58.184 0.000 1 327 32 32 TRP CB C 29.560 0.006 1 328 32 32 TRP CD1 C 127.973 0.000 1 329 32 32 TRP CE3 C 121.751 0.000 1 330 32 32 TRP CZ2 C 114.246 0.000 1 331 32 32 TRP CZ3 C 121.700 0.000 1 332 32 32 TRP CH2 C 124.561 0.000 1 333 32 32 TRP N N 121.520 0.000 1 334 32 32 TRP NE1 N 128.632 0.000 1 335 33 33 ASP H H 8.750 0.000 1 336 33 33 ASP HA H 4.448 0.001 1 337 33 33 ASP HB2 H 2.739 0.000 2 338 33 33 ASP HB3 H 2.317 0.000 2 339 33 33 ASP CA C 53.839 0.000 1 340 33 33 ASP CB C 41.066 0.005 1 341 33 33 ASP N N 123.980 0.000 1 342 34 34 GLY H H 7.761 0.000 1 343 34 34 GLY HA2 H 3.469 0.000 2 344 34 34 GLY HA3 H 3.913 0.000 2 345 34 34 GLY CA C 45.495 0.000 1 346 34 34 GLY N N 107.987 0.000 1 347 35 35 THR H H 8.232 0.002 1 348 35 35 THR HA H 4.280 0.000 1 349 35 35 THR HB H 4.234 0.001 1 350 35 35 THR HG2 H 1.114 0.002 1 351 35 35 THR CA C 62.493 0.000 1 352 35 35 THR CB C 70.346 0.000 1 353 35 35 THR CG2 C 21.463 0.000 1 354 35 35 THR N N 113.492 0.000 1 355 36 36 ILE H H 7.895 0.001 1 356 36 36 ILE HA H 3.945 0.001 1 357 36 36 ILE HB H 1.651 0.000 1 358 36 36 ILE HG12 H 1.276 0.000 2 359 36 36 ILE HG13 H 1.013 0.001 2 360 36 36 ILE HG2 H 0.665 0.003 1 361 36 36 ILE HD1 H 0.606 0.000 1 362 36 36 ILE CA C 60.550 0.000 1 363 36 36 ILE CB C 38.635 0.000 1 364 36 36 ILE CG1 C 27.020 0.009 1 365 36 36 ILE CG2 C 17.246 0.000 1 366 36 36 ILE CD1 C 12.594 0.000 1 367 36 36 ILE N N 122.055 0.000 1 368 37 37 NH2 N N 110.726 0.002 1 369 37 37 NH2 HN1 H 6.906 0.002 1 370 37 37 NH2 HN2 H 7.387 0.001 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-1H NOESY' _Number_of_spectral_dimensions 1 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 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 30318 >> _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 4 >> _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 1 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 H >># INAME 2 h >># CYANAFORMAT Hh >> 11 6.696 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 12 10.026 6.694 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 13 7.088 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 14 9.772 7.086 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 15 4.973 9.519 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 16 3.819 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 17 4.509 9.452 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 18 0.924 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 19 4.445 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 20 3.421 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 21 2.527 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 22 3.667 8.910 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 23 4.034 8.909 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 24 3.399 9.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 25 3.986 9.019 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 26 7.086 8.823 1 T 1.079e+06 0.00e+00 a 0 0 0 0 >> 27 8.824 7.097 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 28 4.448 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 29 2.317 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 30 2.739 8.750 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 31 1.444 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 32 1.348 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 33 1.219 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 34 0.999 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 35 0.711 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 36 3.069 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 37 4.210 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 39 2.919 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 40 2.840 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 41 2.771 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 42 4.488 8.662 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 43 4.911 8.677 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 44 3.066 8.678 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 45 2.501 8.678 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 46 5.001 8.638 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 47 3.182 8.638 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 48 4.295 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 49 3.587 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 50 0.311 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 51 0.932 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 52 1.393 8.593 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 53 1.603 8.594 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 54 1.734 8.594 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 55 4.007 8.596 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 56 3.947 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 57 4.294 8.513 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 58 3.172 8.506 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 59 3.233 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 60 3.118 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 61 2.605 8.504 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 62 4.256 8.505 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 63 4.047 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 64 2.668 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 65 4.520 8.332 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 68 3.944 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 69 2.001 8.303 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 70 1.652 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 71 1.505 8.301 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 72 1.369 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 73 1.116 8.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 74 4.280 8.230 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 75 4.235 8.231 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 76 3.522 8.174 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 77 2.347 8.105 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 78 2.107 8.104 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 79 3.876 8.109 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 80 4.957 8.104 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 81 2.802 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 82 2.965 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 83 4.485 8.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 84 3.946 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 85 1.651 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 86 0.662 7.894 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 87 1.033 7.815 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 88 1.234 7.815 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 89 2.175 7.814 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 90 3.032 7.794 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 91 3.456 7.796 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 92 4.916 7.794 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 93 5.285 7.813 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 94 3.913 7.760 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 95 3.469 7.761 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 96 2.078 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 97 2.413 7.305 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 98 4.280 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 99 1.772 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 100 1.697 7.306 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 101 3.190 7.116 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 103 3.807 6.734 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 104 1.455 6.734 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 105 1.574 6.732 1 T 9.645e+05 0.00e+00 a 0 0 0 0 >> 106 2.731 6.154 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 107 2.512 6.153 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 108 5.430 6.157 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 109 3.155 7.637 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 110 3.311 7.639 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 111 2.711 8.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 112 2.001 3.876 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 113 1.716 3.876 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 114 1.618 3.877 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 115 3.912 8.613 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 116 1.113 4.233 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 117 1.013 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 118 1.276 7.895 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 119 0.606 7.893 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 120 0.606 3.945 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 121 0.667 3.945 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 122 1.014 3.946 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 123 1.276 3.945 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 124 1.652 3.946 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 125 1.113 4.281 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 126 4.917 3.456 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 127 4.915 3.031 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 128 7.794 3.032 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 129 7.794 3.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 130 7.788 7.424 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 131 7.425 7.787 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 132 7.213 7.787 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 133 7.791 7.214 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 134 7.215 7.427 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 135 7.427 7.214 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 136 1.278 9.522 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 137 1.037 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 138 2.696 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 139 1.042 2.700 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 140 1.281 2.694 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 141 2.699 4.973 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 142 4.973 2.695 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 143 6.154 5.430 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 144 2.514 5.427 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 145 2.733 5.430 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 146 5.434 2.732 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 147 6.157 2.730 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 148 5.429 2.514 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 149 6.157 2.510 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 150 6.796 6.625 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 151 7.090 6.625 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 152 6.627 6.795 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 153 6.627 7.092 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 154 7.331 6.629 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 155 7.331 7.090 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 156 7.331 6.798 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 157 7.087 6.797 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 158 6.798 7.091 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 160 6.796 7.332 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 161 7.091 7.333 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 162 3.138 8.462 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 163 2.667 4.048 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 164 3.143 4.045 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 165 2.179 5.283 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 166 1.235 5.284 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 167 1.035 5.284 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 168 0.579 5.285 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 169 -0.144 5.285 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 170 7.810 5.286 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 171 -0.146 7.813 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 172 0.580 7.816 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 173 8.434 7.147 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 174 7.148 8.436 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 175 1.866 3.527 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 176 0.757 3.527 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 177 0.740 3.527 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 178 1.865 8.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 179 0.756 8.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 180 0.740 8.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 181 2.788 4.210 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 182 1.436 4.210 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 183 1.364 4.211 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 184 1.226 4.210 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 185 1.006 4.210 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 186 1.391 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 187 1.434 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 188 1.480 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 189 0.139 3.068 1 T 2.971e+05 0.00e+00 a 0 0 0 0 >> 190 -0.321 3.067 1 T 1.514e+06 0.00e+00 a 0 0 0 0 >> 191 -0.576 3.067 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 192 3.666 8.152 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 193 2.589 3.664 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 194 2.697 3.662 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 195 2.585 8.153 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 196 2.691 8.153 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 197 7.711 7.058 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 198 7.058 7.711 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 199 7.003 7.711 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 200 7.710 7.004 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 201 7.079 7.712 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 202 7.711 7.080 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 203 4.296 3.116 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 204 4.296 3.233 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 205 7.214 7.417 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 206 7.789 7.417 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 207 7.417 7.788 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 208 7.417 7.214 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 209 0.145 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 210 -0.321 8.725 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 211 -0.573 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 212 1.474 3.068 1 T 7.032e+05 0.00e+00 a 0 0 0 0 >> 213 0.711 3.067 1 T 9.466e+05 0.00e+00 a 0 0 0 0 >> 214 7.394 6.841 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 215 6.841 7.394 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 216 3.666 2.692 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 217 3.666 2.586 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 218 1.999 3.943 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 219 1.503 3.944 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 220 1.365 3.943 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 221 1.653 3.944 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 223 1.999 2.982 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 224 1.651 2.981 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 225 1.504 2.981 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 226 1.366 2.980 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 227 2.978 3.944 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 228 6.877 8.406 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 229 8.406 6.877 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 230 2.001 8.109 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 231 1.717 8.109 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 232 1.619 8.110 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 233 1.708 8.109 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 234 1.709 3.877 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 235 8.110 3.879 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 236 1.600 3.643 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 237 1.999 3.641 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 238 2.135 3.643 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 239 2.311 3.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 240 3.636 2.312 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 241 3.642 2.137 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 242 3.642 1.997 1 T 1.206e+06 0.00e+00 a 0 0 0 0 >> 243 3.642 1.602 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 244 4.659 2.309 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 245 4.660 2.138 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 246 2.928 4.007 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 247 1.393 4.007 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 248 1.597 4.008 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 249 1.734 4.006 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 250 3.184 3.806 1 T 2.522e+05 0.00e+00 a 0 0 0 0 >> 251 1.567 3.808 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 252 1.454 3.806 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 253 3.189 6.731 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 254 4.501 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 255 2.770 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 256 7.604 5.288 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 257 5.287 7.603 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 258 7.388 6.907 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 259 6.904 7.386 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 267 6.626 10.026 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 268 5.287 10.026 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 270 3.069 10.024 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 271 3.136 10.024 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 272 2.510 10.024 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 273 2.697 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 274 1.039 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 275 0.933 10.026 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 276 0.711 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 277 1.280 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 278 -0.320 10.025 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 279 0.304 10.026 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 280 0.141 10.024 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 281 8.508 9.770 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 282 7.424 9.770 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 283 7.222 9.772 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 284 6.733 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 287 1.441 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 288 1.575 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 289 1.774 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 290 2.079 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 291 3.116 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 292 3.172 9.771 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 293 3.233 9.772 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 295 5.281 9.524 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 300 4.503 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 303 -0.145 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 304 0.579 9.521 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 305 0.922 9.521 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 306 2.174 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 308 3.173 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 310 8.463 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 311 7.793 9.520 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 312 8.737 9.518 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 313 8.642 9.519 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 314 -0.144 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 315 0.580 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 316 1.036 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 317 1.238 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 318 2.176 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 319 2.316 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 320 2.501 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 321 2.712 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 322 3.181 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 323 3.062 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 325 4.992 9.453 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 326 4.914 9.454 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 327 5.281 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 328 7.808 9.453 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 329 8.659 9.455 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 330 8.748 9.453 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 331 -0.143 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 332 0.579 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 333 1.033 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 337 2.175 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 338 2.795 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 339 2.718 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 340 2.940 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 341 3.066 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 343 3.944 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 344 4.908 9.201 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 346 8.108 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 348 8.667 9.200 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 351 -0.323 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 353 0.710 9.014 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 357 1.481 9.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 359 2.713 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 361 2.510 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 362 2.777 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 363 3.181 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 364 3.068 9.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 366 3.659 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 374 8.313 9.019 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 375 8.513 9.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 376 8.637 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 377 8.729 9.015 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 379 1.450 8.909 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 380 3.807 8.909 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 382 7.303 8.910 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 383 -0.145 8.742 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 384 0.580 8.733 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 385 0.761 8.730 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 386 0.925 8.744 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 387 1.030 8.740 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 388 1.860 8.725 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 389 2.586 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 390 2.517 8.731 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 391 3.180 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 392 3.521 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 393 3.400 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 394 3.456 8.743 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 395 3.660 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 396 3.922 8.742 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 397 3.946 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 399 4.049 8.725 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 400 4.912 8.749 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 401 5.281 8.749 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 402 6.843 8.823 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 403 7.385 8.822 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 412 6.842 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 413 6.695 8.728 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 414 7.092 8.749 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 415 7.388 8.732 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 416 7.234 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 417 7.637 8.727 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 418 7.714 8.749 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 419 7.792 8.749 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 420 8.172 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 421 9.016 8.729 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 422 8.605 8.726 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 423 9.454 8.748 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 424 4.662 8.675 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 425 3.638 8.671 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 426 2.314 8.676 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 427 2.140 8.676 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 428 2.000 8.675 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 429 1.607 8.674 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 430 3.163 8.677 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 431 2.963 8.664 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 432 3.819 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 433 4.902 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 434 6.876 8.664 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 435 8.303 8.664 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 436 8.081 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 437 9.202 8.666 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 438 9.454 8.661 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 439 3.412 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 440 0.576 8.663 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 441 0.922 8.660 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 442 1.033 8.662 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 443 -0.320 8.639 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 445 0.571 8.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 446 2.510 8.639 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 447 2.591 8.641 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 448 2.589 8.678 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 449 3.065 8.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 450 3.401 8.642 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 451 3.656 8.640 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 452 5.426 8.637 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 453 6.155 8.637 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 455 9.017 8.638 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 456 7.812 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 457 7.636 8.606 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 458 8.106 8.599 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 459 8.728 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 460 7.147 8.615 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 461 7.232 8.604 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 462 7.307 8.595 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 464 5.288 8.605 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 466 3.877 8.614 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 467 4.216 8.604 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 468 3.143 8.607 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 469 2.665 8.613 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 470 2.415 8.597 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 471 2.001 8.613 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 472 2.087 8.595 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 473 1.348 8.607 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 474 1.389 8.606 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 475 1.432 8.606 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 476 1.447 8.606 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 477 1.244 8.610 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 478 0.996 8.606 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 479 0.752 8.601 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 480 6.697 8.637 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 481 7.787 8.508 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 482 9.015 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 483 0.926 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 484 1.040 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 487 1.280 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 488 2.836 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 489 2.781 8.464 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 490 4.502 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 491 4.997 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 492 6.157 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 493 7.193 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 494 7.640 8.463 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 495 8.176 8.465 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 496 9.519 8.462 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 498 7.324 8.509 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 500 7.087 8.511 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 501 6.732 8.504 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 502 5.426 8.505 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 503 6.157 8.506 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 504 3.987 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 505 3.806 8.503 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 506 3.398 8.512 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 507 2.736 8.508 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 508 2.509 8.506 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 511 1.575 8.505 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 512 1.433 8.505 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 516 2.087 8.406 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 517 2.410 8.406 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 518 2.355 8.405 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 519 1.705 8.408 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 520 1.763 8.405 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 522 3.721 8.331 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 525 8.665 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 526 4.482 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 528 2.922 8.305 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 529 2.769 8.304 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 530 3.398 8.305 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 531 0.578 8.307 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 534 3.471 8.236 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 535 3.915 8.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 537 4.452 8.236 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 538 7.759 8.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 539 7.896 8.236 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 542 8.728 8.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 543 8.604 8.175 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 544 8.465 8.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 545 7.212 8.174 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >> 546 4.047 8.175 1 T 0.000e+00 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>>1389 3.311 1.398 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1390 3.185 1.571 1 T 8.054e+05 0.00e+00 a 0 0 0 0 >>1391 3.312 1.570 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1392 3.065 2.173 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1393 3.419 2.526 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1394 2.696 1.039 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1395 2.504 1.037 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1396 3.141 1.038 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1397 3.067 1.037 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1398 3.140 0.930 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1399 3.069 0.713 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1400 3.523 0.746 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1401 3.418 0.577 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1402 3.944 0.580 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1403 4.954 3.628 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1404 -0.144 1.229 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1405 -0.144 1.035 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1406 -0.321 1.280 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1407 0.610 1.287 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1408 0.581 1.235 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1409 4.012 1.595 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1410 3.944 1.650 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1411 3.877 1.708 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1412 3.875 1.617 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1413 3.805 1.567 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1414 3.944 1.498 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1415 3.944 1.368 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1416 3.807 1.453 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1417 3.669 1.461 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1422 7.710 1.231 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1423 7.813 1.229 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1424 7.796 1.276 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1425 7.901 1.268 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1426 7.900 1.110 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1427 7.811 1.030 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1428 7.904 1.016 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1432 8.664 3.817 1 T 0.000e+00 0.00e+00 - 0 0 0 0 >>1369 4.450 2.526 1 T 4.237e+05 0.00e+00 a 0 0 0 0 >>1370 4.445 3.423 1 T 6.422e+05 0.00e+00 a 0 0 0 0 >>1371 2.526 0.578 1 T 1.451e+06 0.00e+00 a 0 0 0 0 >>1372 2.706 0.579 1 T 8.924e+05 0.00e+00 a 0 0 0 0 >>1373 3.180 0.580 1 T 3.347e+05 0.00e+00 a 0 0 0 0 >>1374 3.064 0.579 1 T 5.281e+05 0.00e+00 a 0 0 0 0 >>1375 3.660 0.579 1 T 4.390e+05 0.00e+00 a 0 0 0 0 >>1376 4.452 0.579 1 T 1.597e+05 0.00e+00 a 0 0 0 0 >>1377 4.987 0.576 1 T 1.073e+05 0.00e+00 a 0 0 0 0 >>1378 4.909 0.578 1 T 2.706e+05 0.00e+00 a 0 0 0 0 >>1379 5.277 0.581 1 T 1.927e+05 0.00e+00 a 0 0 0 0 >>1380 2.176 0.579 1 T 1.066e+06 0.00e+00 a 0 0 0 0 >>1381 3.942 2.525 1 T 2.064e+05 0.00e+00 a 0 0 0 0 >>1382 3.945 3.424 1 T 6.656e+05 0.00e+00 a 0 0 0 0 >>1383 4.995 3.180 1 T 3.947e+05 0.00e+00 a 0 0 0 0 >>1385 -0.146 3.067 1 T 1.955e+05 0.00e+00 a 0 0 0 0 >>1386 1.232 3.063 1 T 1.316e+05 0.00e+00 a 0 0 0 0 >>1387 1.279 3.069 1 T 1.717e+05 0.00e+00 a 0 0 0 0 >>1389 2.501 3.063 1 T 2.684e+06 0.00e+00 a 0 0 0 0 >>1390 2.513 3.063 1 T 2.504e+06 0.00e+00 a 0 0 0 0 >>1391 3.063 2.512 1 T 2.538e+06 0.00e+00 a 0 0 0 0 >>1392 3.062 2.500 1 T 3.002e+06 0.00e+00 a 0 0 0 0 >>1393 4.296 2.512 1 T 2.920e+05 0.00e+00 a 0 0 0 0 >>1394 4.908 3.065 1 T 6.966e+05 0.00e+00 a 0 0 0 0 >>1395 8.661 3.066 1 T 4.002e+05 0.00e+00 a 0 0 0 0 >>1396 7.794 2.512 1 T 2.038e+05 0.00e+00 a 0 0 0 0 >>1397 7.813 2.500 1 T 1.514e+05 0.00e+00 a 0 0 0 0 >>1398 7.709 3.025 1 T 2.364e+05 0.00e+00 a 0 0 0 0 >>1399 9.203 2.526 1 T 6.377e+05 0.00e+00 a 0 0 0 0 >>1400 2.499 9.202 1 T 1.225e+06 0.00e+00 a 0 0 0 0 >>1401 3.240 7.786 1 T 9.184e+05 0.00e+00 a 0 0 0 0 >>1402 3.111 7.787 1 T 5.726e+05 0.00e+00 a 0 0 0 0 >>1403 3.069 6.695 1 T 1.141e+06 0.00e+00 a 0 0 0 0 >>1404 3.172 6.731 1 T 4.366e+05 0.00e+00 a 0 0 0 0 >>1405 3.154 6.732 1 T 4.084e+05 0.00e+00 a 0 0 0 0 >>1406 2.660 6.696 1 T 2.306e+05 0.00e+00 a 0 0 0 0 >>1407 3.140 6.695 1 T 2.467e+05 0.00e+00 a 0 0 0 0 >>1409 2.092 6.732 1 T 8.886e+04 0.00e+00 a 0 0 0 0 >>1410 3.657 6.697 1 T 1.045e+05 0.00e+00 a 0 0 0 0 >>1411 6.908 3.947 1 T 1.732e+05 0.00e+00 a 0 0 0 0 >>1412 2.693 6.156 1 T 5.358e+05 0.00e+00 a 0 0 0 0 >>1413 2.661 6.155 1 T 5.824e+05 0.00e+00 a 0 0 0 0 >>1414 0.922 5.286 1 T 1.001e+06 0.00e+00 a 0 0 0 0 >>1415 3.808 1.398 1 T 5.142e+05 0.00e+00 a 0 0 0 0 >>1416 8.505 1.399 1 T 6.704e+04 0.00e+00 a 0 0 0 0 >>1417 1.455 3.310 1 T 3.494e+05 0.00e+00 a 0 0 0 0 >>1418 1.403 3.809 1 T 7.233e+05 0.00e+00 a 0 0 0 0 >>1419 1.398 3.185 1 T 1.265e+06 0.00e+00 a 0 0 0 0 >>1420 1.399 3.156 1 T 6.561e+05 0.00e+00 a 0 0 0 0 >>1421 1.455 3.156 1 T 7.219e+05 0.00e+00 a 0 0 0 0 >>1422 1.566 3.156 1 T 3.403e+05 0.00e+00 a 0 0 0 0 >>1423 3.805 3.310 1 T 1.238e+05 0.00e+00 a 0 0 0 0 >>1424 3.810 3.182 1 T 2.525e+05 0.00e+00 a 0 0 0 0 >>1425 3.810 3.157 1 T 1.067e+05 0.00e+00 a 0 0 0 0 >>1426 7.217 3.185 1 T 1.737e+05 0.00e+00 a 0 0 0 0 >>1427 7.219 3.155 1 T 2.680e+05 0.00e+00 a 0 0 0 0 >>1428 7.639 3.184 1 T 7.435e+05 0.00e+00 a 0 0 0 0 >>1429 7.424 3.156 1 T 1.749e+05 0.00e+00 a 0 0 0 0 >>1430 6.734 3.184 1 T 2.902e+05 0.00e+00 a 0 0 0 0 >>1431 6.733 3.156 1 T 2.612e+05 0.00e+00 a 0 0 0 0 >>1432 3.155 1.401 1 T 6.473e+05 0.00e+00 a 0 0 0 0 >>1433 3.156 1.454 1 T 1.471e+06 0.00e+00 a 0 0 0 0 >>1434 3.156 1.571 1 T 5.418e+05 0.00e+00 a 0 0 0 0 >>1435 1.400 7.636 1 T 1.636e+05 0.00e+00 a 0 0 0 0 >>1436 1.401 6.734 1 T 8.725e+05 0.00e+00 a 0 0 0 0 >>1437 4.280 8.596 1 T 2.746e+06 0.00e+00 a 0 0 0 0 >>1438 6.155 8.604 1 T 1.306e+05 0.00e+00 a 0 0 0 0 >>1439 3.821 2.333 1 T 3.146e+05 0.00e+00 a 0 0 0 0 >>1440 3.821 2.293 1 T 3.202e+05 0.00e+00 a 0 0 0 0 >>1441 8.673 1.602 1 T 9.311e+04 0.00e+00 a 0 0 0 0 >>1442 4.661 2.107 1 T 1.954e+05 0.00e+00 a 0 0 0 0 >>1443 4.474 1.599 1 T 1.252e+05 0.00e+00 a 0 0 0 0 >>1444 3.640 2.107 1 T 5.477e+05 0.00e+00 a 0 0 0 0 >>1445 3.637 2.349 1 T 6.973e+05 0.00e+00 a 0 0 0 0 >>1446 4.487 2.138 1 T 1.420e+05 0.00e+00 a 0 0 0 0 >>1447 6.154 0.932 1 T 1.634e+05 0.00e+00 a 0 0 0 0 >>1448 2.668 0.932 1 T 4.131e+05 0.00e+00 a 0 0 0 0 >>1449 8.605 0.932 1 T 3.932e+05 0.00e+00 a 0 0 0 0 >>1450 8.607 1.228 1 T 1.204e+05 0.00e+00 a 0 0 0 0 >>1451 8.734 1.227 1 T 1.689e+05 0.00e+00 a 0 0 0 0 >>1452 8.741 1.032 1 T 1.612e+05 0.00e+00 a 0 0 0 0 >>1453 8.741 0.920 1 T 1.616e+05 0.00e+00 a 0 0 0 0 >>1454 8.729 0.747 1 T 4.780e+05 0.00e+00 a 0 0 0 0 >>1455 8.734 0.577 1 T 1.370e+05 0.00e+00 a 0 0 0 0 >>1456 8.652 0.575 1 T 1.011e+05 0.00e+00 a 0 0 0 0 >>1457 7.798 1.039 1 T 6.500e+05 0.00e+00 a 0 0 0 0 >>1458 6.697 1.039 1 T 1.538e+05 0.00e+00 a 0 0 0 0 >>1459 6.841 1.040 1 T 1.261e+05 0.00e+00 a 0 0 0 0 >>1460 9.519 0.921 1 T 2.740e+05 0.00e+00 a 0 0 0 0 >>1461 9.454 1.039 1 T 7.609e+05 0.00e+00 a 0 0 0 0 >>1462 4.912 1.039 1 T 2.458e+05 0.00e+00 a 0 0 0 0 >>1463 4.047 1.039 1 T 4.356e+05 0.00e+00 a 0 0 0 0 >>1464 4.048 0.918 1 T 2.331e+05 0.00e+00 a 0 0 0 0 >>1465 4.053 0.744 1 T 3.155e+05 0.00e+00 a 0 0 0 0 >>1466 4.209 0.744 1 T 2.525e+05 0.00e+00 a 0 0 0 0 >>1467 2.311 0.919 1 T 4.875e+05 0.00e+00 a 0 0 0 0 >>1468 2.693 8.728 1 T 6.378e+05 0.00e+00 a 0 0 0 0 >>1469 4.910 6.875 1 T 3.676e+05 0.00e+00 a 0 0 0 0 >>1470 6.839 7.345 1 T 7.496e+05 0.00e+00 a 0 0 0 0 >>1471 4.970 7.345 1 T 2.669e+05 0.00e+00 a 0 0 0 0 >>1472 3.665 7.346 1 T 6.413e+04 0.00e+00 a 0 0 0 0 >>1473 3.459 7.346 1 T 5.363e+04 0.00e+00 a 0 0 0 0 >>1474 2.695 7.346 1 T 6.181e+05 0.00e+00 a 0 0 0 0 >>1475 2.587 7.346 1 T 5.190e+04 0.00e+00 a 0 0 0 0 >>1476 1.278 7.346 1 T 1.576e+05 0.00e+00 a 0 0 0 0 >>1478 0.140 7.345 1 T 3.787e+05 0.00e+00 a 0 0 0 0 >>1479 -0.579 7.346 1 T 1.745e+05 0.00e+00 a 0 0 0 0 >>1480 -0.320 7.345 1 T 4.466e+05 0.00e+00 a 0 0 0 0 >>1482 7.795 7.394 1 T 1.295e+06 0.00e+00 a 0 0 0 0 >>1483 7.794 7.345 1 T 5.613e+05 0.00e+00 a 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 . . H 1 H . . 11.9705 ppm . . . 4.699 . . 30318 1 >> >> stop_ >> >>save_ >> ; save_