data_30204 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the de novo mini protein gHH_44 ; _BMRB_accession_number 30204 _BMRB_flat_file_name bmr30204.str _Entry_type original _Submission_date 2016-11-15 _Accession_date 2016-11-15 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Buchko G. W. . 2 Bahl C. D. . 3 Baker D. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 144 "13C chemical shifts" 117 "15N chemical shifts" 29 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-09-25 original BMRB . stop_ _Original_release_date 2017-03-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical characterization of hyperstable constrained peptides. ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bahl C. D. . 2 Buchko G. W. . 3 Baker D. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HH2 _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 3366.862 _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; AEDCERIRKELEKNPNDEIK KKLEKCQA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 GLU 3 ASP 4 CYS 5 GLU 6 ARG 7 ILE 8 ARG 9 LYS 10 GLU 11 LEU 12 GLU 13 LYS 14 ASN 15 PRO 16 ASN 17 ASP 18 GLU 19 ILE 20 LYS 21 LYS 22 LYS 23 LEU 24 GLU 25 LYS 26 CYS 27 GLN 28 ALA 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 . 32630 . . . . 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 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 93% H2O/7% D2O.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 25 mM none 'sodium chloride' 50 mM none stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-99% 13C; U-99% 15N] HH2, 25 mM sodium acetate, 50 mM sodium chloride, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1 mM '[U-99% 13C; U-99% 15N]' 'sodium acetate' 25 mM none 'sodium chloride' 50 mM none stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Felix _Version 2007 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name PSVS _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VXRS _Field_strength 800 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_C(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aliphatic_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_D20_exchange_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'D20 exchange' _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' 0.075 0.005 M pH 4.8 0.2 pH pressure 1 . atm temperature 293 0.5 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 '3D C(CO)NH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D HNCA' '2D 1H-13C HSQC aliphatic' '2D 1H-15N HSQC' 'D20 exchange' 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 ALA HA H 4.15 0.02 1 2 1 1 ALA HB H 1.57 0.02 1 3 1 1 ALA C C 173.6 0.2 1 4 1 1 ALA CA C 51.7 0.2 1 5 1 1 ALA CB C 19.4 0.2 1 6 2 2 GLU H H 8.80 0.02 1 7 2 2 GLU HA H 4.37 0.02 1 8 2 2 GLU HB2 H 2.06 0.02 2 9 2 2 GLU HB3 H 1.97 0.02 2 10 2 2 GLU HG2 H 2.33 0.02 2 11 2 2 GLU HG3 H 2.33 0.02 2 12 2 2 GLU C C 175.5 0.2 1 13 2 2 GLU CA C 56.1 0.2 1 14 2 2 GLU CB C 30.3 0.2 1 15 2 2 GLU CG C 35.5 0.2 1 16 2 2 GLU N N 120.5 0.2 1 17 3 3 ASP H H 8.64 0.02 1 18 3 3 ASP HA H 4.37 0.02 1 19 3 3 ASP HB2 H 2.85 0.02 2 20 3 3 ASP HB3 H 2.75 0.02 2 21 3 3 ASP C C 176.8 0.2 1 22 3 3 ASP CA C 56.1 0.2 1 23 3 3 ASP CB C 40.7 0.2 1 24 3 3 ASP N N 121.6 0.2 1 25 4 4 CYS H H 8.63 0.02 1 26 4 4 CYS HA H 4.45 0.02 1 27 4 4 CYS HB2 H 3.00 0.02 2 28 4 4 CYS HB3 H 3.13 0.02 2 29 4 4 CYS C C 176.4 0.2 1 30 4 4 CYS CA C 57.1 0.2 1 31 4 4 CYS CB C 39.2 0.2 1 32 4 4 CYS N N 120.2 0.2 1 33 5 5 GLU H H 8.45 0.02 1 34 5 5 GLU HA H 4.11 0.02 1 35 5 5 GLU HB2 H 2.14 0.02 2 36 5 5 GLU HB3 H 2.07 0.02 2 37 5 5 GLU HG2 H 2.36 0.02 2 38 5 5 GLU HG3 H 2.36 0.02 2 39 5 5 GLU C C 178.2 0.2 1 40 5 5 GLU CA C 59.1 0.2 1 41 5 5 GLU CB C 28.6 0.2 1 42 5 5 GLU CG C 35.1 0.2 1 43 5 5 GLU N N 120.5 0.2 1 44 6 6 ARG H H 7.90 0.02 1 45 6 6 ARG HA H 4.04 0.02 1 46 6 6 ARG HB2 H 1.92 0.02 2 47 6 6 ARG HB3 H 1.92 0.02 2 48 6 6 ARG HG2 H 1.73 0.02 2 49 6 6 ARG HG3 H 1.62 0.02 2 50 6 6 ARG HD2 H 3.24 0.02 2 51 6 6 ARG HD3 H 3.24 0.02 2 52 6 6 ARG C C 178.9 0.2 1 53 6 6 ARG CA C 59.1 0.2 1 54 6 6 ARG CB C 29.8 0.2 1 55 6 6 ARG CG C 27.4 0.2 1 56 6 6 ARG CD C 43.3 0.2 1 57 6 6 ARG N N 119.4 0.2 1 58 7 7 ILE H H 7.66 0.02 1 59 7 7 ILE HA H 3.78 0.02 1 60 7 7 ILE HB H 1.91 0.02 1 61 7 7 ILE HG12 H 1.71 0.02 2 62 7 7 ILE HG13 H 1.08 0.02 2 63 7 7 ILE HG2 H 0.87 0.02 1 64 7 7 ILE HD1 H 0.83 0.02 1 65 7 7 ILE C C 177.4 0.2 1 66 7 7 ILE CA C 64.2 0.2 1 67 7 7 ILE CB C 37.7 0.2 1 68 7 7 ILE CG1 C 28.4 0.2 1 69 7 7 ILE CG2 C 18.6 0.2 1 70 7 7 ILE CD1 C 13.7 0.2 1 71 7 7 ILE N N 119.2 0.2 1 72 8 8 ARG H H 8.19 0.02 1 73 8 8 ARG HA H 3.86 0.02 1 74 8 8 ARG HB2 H 1.91 0.02 2 75 8 8 ARG HB3 H 1.91 0.02 2 76 8 8 ARG HG2 H 1.74 0.02 2 77 8 8 ARG HG3 H 1.58 0.02 2 78 8 8 ARG HD2 H 3.22 0.02 2 79 8 8 ARG HD3 H 3.22 0.02 2 80 8 8 ARG C C 178.7 0.2 1 81 8 8 ARG CA C 60.1 0.2 1 82 8 8 ARG CB C 29.9 0.2 1 83 8 8 ARG CG C 28.3 0.2 1 84 8 8 ARG CD C 43.1 0.2 1 85 8 8 ARG N N 119.9 0.2 1 86 9 9 LYS H H 7.93 0.02 1 87 9 9 LYS HA H 4.08 0.02 1 88 9 9 LYS C C 179.2 0.2 1 89 9 9 LYS CA C 58.7 0.2 1 90 9 9 LYS CB C 31.9 0.2 1 91 9 9 LYS CG C 25.0 0.2 1 92 9 9 LYS CD C 28.7 0.2 1 93 9 9 LYS N N 117.9 0.2 1 94 10 10 GLU H H 7.92 0.02 1 95 10 10 GLU HA H 4.09 0.02 1 96 10 10 GLU HB2 H 2.27 0.02 2 97 10 10 GLU HB3 H 2.14 0.02 2 98 10 10 GLU HG2 H 2.51 0.02 2 99 10 10 GLU HG3 H 2.35 0.02 2 100 10 10 GLU C C 178.5 0.2 1 101 10 10 GLU CA C 58.8 0.2 1 102 10 10 GLU CB C 28.8 0.2 1 103 10 10 GLU CG C 35.3 0.2 1 104 10 10 GLU N N 120.3 0.2 1 105 11 11 LEU H H 8.23 0.02 1 106 11 11 LEU HA H 4.02 0.02 1 107 11 11 LEU HB2 H 1.87 0.02 2 108 11 11 LEU HB3 H 1.60 0.02 2 109 11 11 LEU HG H 1.68 0.02 1 110 11 11 LEU HD1 H 0.95 0.02 2 111 11 11 LEU HD2 H 0.92 0.02 2 112 11 11 LEU C C 177.8 0.2 1 113 11 11 LEU CA C 56.9 0.2 1 114 11 11 LEU CB C 41.8 0.2 1 115 11 11 LEU CG C 26.8 0.2 1 116 11 11 LEU CD1 C 25.4 0.2 2 117 11 11 LEU CD2 C 25.6 0.2 2 118 11 11 LEU N N 120.6 0.2 1 119 12 12 GLU H H 7.67 0.02 1 120 12 12 GLU HA H 3.98 0.02 1 121 12 12 GLU HB2 H 2.10 0.02 2 122 12 12 GLU HB3 H 2.10 0.02 2 123 12 12 GLU HG2 H 2.51 0.02 2 124 12 12 GLU HG3 H 2.31 0.02 2 125 12 12 GLU C C 177.5 0.2 1 126 12 12 GLU CA C 58.2 0.2 1 127 12 12 GLU CB C 29.4 0.2 1 128 12 12 GLU CG C 35.6 0.2 1 129 12 12 GLU N N 116.2 0.2 1 130 13 13 LYS H H 7.38 0.02 1 131 13 13 LYS HA H 4.26 0.02 1 132 13 13 LYS HB2 H 1.89 0.02 2 133 13 13 LYS HB3 H 1.84 0.02 2 134 13 13 LYS HG2 H 1.53 0.02 2 135 13 13 LYS HG3 H 1.47 0.02 2 136 13 13 LYS C C 176.4 0.2 1 137 13 13 LYS CA C 57.1 0.2 1 138 13 13 LYS CB C 33.3 0.2 1 139 13 13 LYS CG C 24.8 0.2 1 140 13 13 LYS CD C 28.9 0.2 1 141 13 13 LYS N N 116.4 0.2 1 142 14 14 ASN H H 8.01 0.02 1 143 14 14 ASN HA H 5.05 0.02 1 144 14 14 ASN HB2 H 2.83 0.02 2 145 14 14 ASN HB3 H 2.67 0.02 2 146 14 14 ASN HD21 H 6.92 0.02 2 147 14 14 ASN HD22 H 7.71 0.02 2 148 14 14 ASN CA C 51.1 0.2 1 149 14 14 ASN CB C 39.3 0.2 1 150 14 14 ASN N N 115.6 0.2 1 151 14 14 ASN ND2 N 112.4 0.2 1 152 15 15 PRO HA H 4.46 0.02 1 153 15 15 PRO HB2 H 2.01 0.02 2 154 15 15 PRO HB3 H 2.27 0.02 2 155 15 15 PRO HG2 H 2.05 0.02 2 156 15 15 PRO HG3 H 2.06 0.02 2 157 15 15 PRO HD2 H 3.49 0.02 2 158 15 15 PRO HD3 H 3.69 0.02 2 159 15 15 PRO C C 176.6 0.2 1 160 15 15 PRO CA C 63.7 0.2 1 161 15 15 PRO CB C 31.1 0.2 1 162 15 15 PRO CG C 27.3 0.2 1 163 15 15 PRO CD C 49.9 0.2 1 164 16 16 ASN H H 8.64 0.02 1 165 16 16 ASN HA H 4.72 0.02 1 166 16 16 ASN HB2 H 2.98 0.02 2 167 16 16 ASN HB3 H 2.90 0.02 2 168 16 16 ASN HD21 H 7.61 0.02 2 169 16 16 ASN HD22 H 6.97 0.02 2 170 16 16 ASN C C 175.1 0.2 1 171 16 16 ASN CA C 53.0 0.2 1 172 16 16 ASN CB C 39.8 0.2 1 173 16 16 ASN N N 121.6 0.2 1 174 16 16 ASN ND2 N 113.8 0.2 1 175 17 17 ASP H H 8.72 0.02 1 176 17 17 ASP HA H 4.40 0.02 1 177 17 17 ASP HB2 H 2.68 0.02 2 178 17 17 ASP HB3 H 2.68 0.02 2 179 17 17 ASP C C 177.5 0.2 1 180 17 17 ASP CA C 57.1 0.2 1 181 17 17 ASP CB C 40.9 0.2 1 182 17 17 ASP N N 120.9 0.2 1 183 18 18 GLU H H 8.41 0.02 1 184 18 18 GLU HA H 4.10 0.02 1 185 18 18 GLU CA C 58.9 0.2 1 186 18 18 GLU CB C 28.5 0.2 1 187 18 18 GLU CG C 35.1 0.2 1 188 18 18 GLU N N 120.6 0.2 1 189 19 19 ILE H H 8.25 0.02 1 190 19 19 ILE HA H 3.86 0.02 1 191 19 19 ILE HB H 1.94 0.02 1 192 19 19 ILE HG12 H 1.64 0.02 2 193 19 19 ILE HG13 H 1.28 0.02 2 194 19 19 ILE HG2 H 0.96 0.02 1 195 19 19 ILE HD1 H 0.89 0.02 1 196 19 19 ILE C C 177.4 0.2 1 197 19 19 ILE CA C 63.2 0.2 1 198 19 19 ILE CB C 37.1 0.2 1 199 19 19 ILE CG1 C 28.5 0.2 1 200 19 19 ILE CG2 C 18.7 0.2 1 201 19 19 ILE CD1 C 12.6 0.2 1 202 19 19 ILE N N 120.4 0.2 1 203 20 20 LYS H H 7.94 0.02 1 204 20 20 LYS HA H 3.90 0.02 1 205 20 20 LYS HB2 H 1.95 0.02 2 206 20 20 LYS HB3 H 1.91 0.02 2 207 20 20 LYS C C 178.8 0.2 1 208 20 20 LYS CA C 60.0 0.2 1 209 20 20 LYS CB C 32.5 0.2 1 210 20 20 LYS CG C 25.4 0.2 1 211 20 20 LYS CD C 29.5 0.2 1 212 20 20 LYS N N 121.1 0.2 1 213 21 21 LYS H H 7.87 0.02 1 214 21 21 LYS HA H 4.11 0.02 1 215 21 21 LYS C C 179.0 0.2 1 216 21 21 LYS CA C 58.8 0.2 1 217 21 21 LYS CB C 32.0 0.2 1 218 21 21 LYS CG C 25.1 0.2 1 219 21 21 LYS CD C 28.9 0.2 1 220 21 21 LYS N N 118.5 0.2 1 221 22 22 LYS H H 7.77 0.02 1 222 22 22 LYS HA H 4.06 0.02 1 223 22 22 LYS HB2 H 2.04 0.02 2 224 22 22 LYS HB3 H 1.89 0.02 2 225 22 22 LYS C C 178.9 0.2 1 226 22 22 LYS CA C 59.0 0.2 1 227 22 22 LYS CB C 32.6 0.2 1 228 22 22 LYS CG C 25.5 0.2 1 229 22 22 LYS CD C 29.5 0.2 1 230 22 22 LYS N N 119.4 0.2 1 231 23 23 LEU H H 8.18 0.02 1 232 23 23 LEU HA H 4.08 0.02 1 233 23 23 LEU HB2 H 1.94 0.02 2 234 23 23 LEU HB3 H 1.54 0.02 2 235 23 23 LEU HG H 1.65 0.02 1 236 23 23 LEU HD1 H 0.92 0.02 2 237 23 23 LEU HD2 H 0.89 0.02 2 238 23 23 LEU C C 178.3 0.2 1 239 23 23 LEU CA C 57.2 0.2 1 240 23 23 LEU CB C 41.3 0.2 1 241 23 23 LEU CG C 26.7 0.2 1 242 23 23 LEU CD1 C 24.6 0.2 2 243 23 23 LEU CD2 C 25.7 0.2 2 244 23 23 LEU N N 120.5 0.2 1 245 24 24 GLU H H 7.96 0.02 1 246 24 24 GLU HA H 4.08 0.02 1 247 24 24 GLU C C 178.0 0.2 1 248 24 24 GLU CA C 58.6 0.2 1 249 24 24 GLU CB C 28.7 0.2 1 250 24 24 GLU CG C 35.4 0.2 1 251 24 24 GLU N N 118.7 0.2 1 252 25 25 LYS H H 7.66 0.02 1 253 25 25 LYS HA H 4.32 0.02 1 254 25 25 LYS HB2 H 1.99 0.02 2 255 25 25 LYS HB3 H 1.84 0.02 2 256 25 25 LYS HG2 H 1.54 0.02 2 257 25 25 LYS HG3 H 1.47 0.02 2 258 25 25 LYS C C 176.9 0.2 1 259 25 25 LYS CA C 56.7 0.2 1 260 25 25 LYS CB C 32.3 0.2 1 261 25 25 LYS CG C 24.9 0.2 1 262 25 25 LYS CD C 28.8 0.2 1 263 25 25 LYS N N 116.6 0.2 1 264 26 26 CYS H H 7.83 0.02 1 265 26 26 CYS HA H 4.50 0.02 1 266 26 26 CYS HB2 H 3.18 0.02 2 267 26 26 CYS HB3 H 3.30 0.02 2 268 26 26 CYS CA C 57.8 0.2 1 269 26 26 CYS CB C 41.6 0.2 1 270 26 26 CYS N N 118.9 0.2 1 271 27 27 GLN H H 8.26 0.02 1 272 27 27 GLN HA H 4.37 0.02 1 273 27 27 GLN HB2 H 2.17 0.02 2 274 27 27 GLN HB3 H 2.04 0.02 2 275 27 27 GLN HG2 H 2.47 0.02 2 276 27 27 GLN HG3 H 2.40 0.02 2 277 27 27 GLN HE21 H 7.56 0.02 2 278 27 27 GLN HE22 H 6.87 0.02 2 279 27 27 GLN C C 174.4 0.2 1 280 27 27 GLN CA C 55.9 0.2 1 281 27 27 GLN CB C 29.7 0.2 1 282 27 27 GLN CG C 34.1 0.2 1 283 27 27 GLN N N 120.4 0.2 1 284 27 27 GLN NE2 N 111.8 0.2 1 285 28 28 ALA H H 7.90 0.02 1 286 28 28 ALA HA H 4.14 0.02 1 287 28 28 ALA HB H 1.40 0.02 1 288 28 28 ALA CA C 53.9 0.2 1 289 28 28 ALA CB C 19.7 0.2 1 290 28 28 ALA N N 130.5 0.2 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-15N NOESY' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 H H 3 N HN 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 30204 >> _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 2 >> _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># FORMAT exasy 3D >># INAME 1 H >># INAME 2 h >># INAME 3 N >># CYANAFORMAT HhN >> 1 8.800 4.154 120.514 1 U 1.66e+06 0 e 0 0 0 0 >> 2 8.798 1.986 120.499 1 U 7.25e+05 0 e 0 0 0 0 >> 3 8.641 4.386 121.578 1 U 3.77e+06 0 e 0 0 0 0 >> 4 8.641 2.861 121.580 1 U 1.59e+06 0 e 0 0 0 0 >> 5 8.641 2.756 121.575 1 U 1.06e+06 0 e 0 0 0 0 >> 6 8.647 4.733 121.551 1 U 1.66e+06 0 e 0 0 0 0 >> 7 8.630 4.733 120.218 1 U 3.06e+06 0 e 0 0 0 0 >> 8 8.628 4.462 120.220 1 U 1.34e+06 0 e 0 0 0 0 >> 9 8.631 3.016 120.232 1 U 1.72e+06 0 e 0 0 0 0 >> 10 8.453 7.901 120.561 1 U 1.85e+06 0 e 0 0 0 0 >> 11 8.458 4.113 120.517 1 U 1.31e+06 0 e 0 0 0 0 >> 12 8.457 3.015 120.488 1 U 5.39e+05 0 e 0 0 0 0 >> 13 8.455 2.364 120.563 1 U 1.2e+06 0 e 0 0 0 0 >> 14 8.454 2.146 120.534 1 U 2.36e+06 0 e 0 0 0 0 >> 15 8.459 4.464 120.623 1 U 5.15e+05 0 e 0 0 0 0 >> 16 7.897 8.469 119.479 1 U 2.35e+06 0 e 0 0 0 0 >> 17 7.898 7.697 119.479 1 U 1.48e+06 0 e 0 0 0 0 >> 18 7.898 4.044 119.449 1 U 1.31e+06 0 e 0 0 0 0 >> 19 7.898 2.085 119.452 1 U 6.5e+05 0 e 0 0 0 0 >> 20 7.898 1.937 119.468 1 U 3.61e+06 0 e 0 0 0 0 >> 21 7.907 1.738 119.412 1 U 5.43e+05 0 e 0 0 0 0 >> 22 7.907 4.460 119.500 1 U 5.72e+04 0 e 0 0 0 0 >> 23 7.660 7.887 119.228 1 U 1.99e+06 0 e 0 0 0 0 >> 24 7.666 8.194 119.197 1 U 1.77e+06 0 e 0 0 0 0 >> 25 7.661 3.794 119.209 1 U 9.58e+05 0 e 0 0 0 0 >> 26 7.664 4.039 119.202 1 U 4.59e+05 0 e 0 0 0 0 >> 27 7.661 1.928 119.211 1 U 3.74e+06 0 e 0 0 0 0 >> 28 7.662 1.714 119.198 1 U 2.43e+06 0 e 0 0 0 0 >> 29 7.661 1.102 119.215 1 U 7.65e+05 0 e 0 0 0 0 >> 30 7.662 0.865 119.140 1 U 7.82e+05 0 e 0 0 0 0 >> 31 8.192 7.668 119.862 1 U 1.55e+06 0 e 0 0 0 0 >> 32 8.194 7.926 119.886 1 U 1.6e+06 0 e 0 0 0 0 >> 33 8.194 4.108 119.887 1 U 5.53e+05 0 e 0 0 0 0 >> 34 8.193 3.870 119.884 1 U 1.47e+06 0 e 0 0 0 0 >> 35 8.192 1.919 119.869 1 U 5.2e+06 0 e 0 0 0 0 >> 36 8.195 1.742 119.847 1 U 7.84e+05 0 e 0 0 0 0 >> 37 8.191 0.916 119.922 1 U 7.11e+05 0 e 0 0 0 0 >> 38 7.927 8.200 117.927 1 U 2.01e+06 0 e 0 0 0 0 >> 39 7.926 4.080 117.889 1 U 1.67e+06 0 e 0 0 0 0 >> 40 7.928 3.869 117.918 1 U 4.95e+05 0 e 0 0 0 0 >> 41 7.926 1.928 117.921 1 U 3.94e+06 0 e 0 0 0 0 >> 42 7.927 1.626 117.910 1 U 9.13e+05 0 e 0 0 0 0 >> 43 7.920 8.247 120.394 1 U 2.98e+06 0 e 0 0 0 0 >> 44 7.920 4.094 120.360 1 U 1.86e+06 0 e 0 0 0 0 >> 45 7.916 3.780 120.320 1 U 5.96e+05 0 e 0 0 0 0 >> 46 7.916 2.521 120.415 1 U 9.45e+05 0 e 0 0 0 0 >> 47 7.920 2.273 120.371 1 U 1.88e+06 0 e 0 0 0 0 >> 48 7.920 2.158 120.298 1 U 1.14e+06 0 e 0 0 0 0 >> 49 7.918 1.935 120.378 1 U 9.99e+05 0 e 0 0 0 0 >> 50 7.918 2.370 120.400 1 U 5.96e+05 0 e 0 0 0 0 >> 51 8.229 7.680 120.617 1 U 1.46e+06 0 e 0 0 0 0 >> 52 8.235 7.925 120.570 1 U 2.48e+06 0 e 0 0 0 0 >> 53 8.232 4.062 120.573 1 U 1.47e+06 0 e 0 0 0 0 >> 54 8.228 1.880 120.605 1 U 1.94e+06 0 e 0 0 0 0 >> 55 8.233 1.617 120.586 1 U 3.16e+06 0 e 0 0 0 0 >> 56 8.226 2.268 120.589 1 U 8.51e+05 0 e 0 0 0 0 >> 57 7.670 8.244 116.155 1 U 1.86e+06 0 e 0 0 0 0 >> 58 7.676 4.007 116.169 1 U 1.73e+06 0 e 0 0 0 0 >> 59 7.676 2.529 116.200 1 U 7.07e+05 0 e 0 0 0 0 >> 60 7.674 2.115 116.174 1 U 2.73e+06 0 e 0 0 0 0 >> 61 7.677 1.886 116.184 1 U 8.97e+05 0 e 0 0 0 0 >> 62 7.677 7.400 116.104 1 U 1.2e+06 0 e 0 0 0 0 >> 63 7.384 7.674 116.397 1 U 2.37e+06 0 e 0 0 0 0 >> 64 7.382 8.012 116.382 1 U 1.97e+06 0 e 0 0 0 0 >> 65 7.381 4.264 116.405 1 U 1.14e+06 0 e 0 0 0 0 >> 66 7.381 3.985 116.383 1 U 5.09e+05 0 e 0 0 0 0 >> 67 7.383 2.116 116.381 1 U 7.2e+05 0 e 0 0 0 0 >> 68 7.382 1.874 116.334 1 U 1.72e+06 0 e 0 0 0 0 >> 69 7.386 1.515 116.434 1 U 4.6e+05 0 e 0 0 0 0 >> 70 8.004 7.391 115.667 1 U 2.19e+06 0 e 0 0 0 0 >> 71 8.015 5.050 115.724 1 U 1.22e+06 0 e 0 0 0 0 >> 72 8.009 4.278 115.714 1 U 6.27e+05 0 e 0 0 0 0 >> 73 8.011 3.488 115.761 1 U 5.01e+05 0 e 0 0 0 0 >> 74 8.010 2.680 115.711 1 U 6.73e+05 0 e 0 0 0 0 >> 75 8.006 2.844 115.569 1 U 5.07e+05 0 e 0 0 0 0 >> 76 8.002 1.881 115.671 1 U 8.81e+05 0 e 0 0 0 0 >> 77 7.703 6.925 112.391 1 U 2.15e+07 0 e 0 0 0 0 >> 78 6.919 7.710 112.394 1 U 1.62e+07 0 e 0 0 0 0 >> 79 7.604 6.981 113.800 1 U 2.32e+07 0 e 0 0 0 0 >> 80 7.604 2.932 113.779 1 U 7.19e+05 0 e 0 0 0 0 >> 81 6.974 7.611 113.802 1 U 1.79e+07 0 e 0 0 0 0 >> 82 7.593 4.473 117.666 1 U 2.42e+06 0 e 0 0 0 0 >> 83 7.603 1.967 117.686 1 U 4.9e+05 0 e 0 0 0 0 >> 84 7.599 0.959 117.620 1 U 9.37e+05 0 e 0 0 0 0 >> 85 7.604 4.716 117.651 1 U 1.6e+06 0 e 0 0 0 0 >> 86 8.719 8.415 120.916 1 U 6.36e+05 0 e 0 0 0 0 >> 87 8.721 4.712 120.903 1 U 1.76e+06 0 e 0 0 0 0 >> 88 8.725 4.403 120.892 1 U 6.66e+05 0 e 0 0 0 0 >> 89 8.722 2.993 120.921 1 U 8.58e+05 0 e 0 0 0 0 >> 90 8.723 2.692 120.924 1 U 2.12e+06 0 e 0 0 0 0 >> 91 8.414 8.704 120.598 1 U 1.54e+06 0 e 0 0 0 0 >> 92 8.411 8.231 120.611 1 U 1.8e+06 0 e 0 0 0 0 >> 93 8.409 4.409 120.620 1 U 1.03e+06 0 e 0 0 0 0 >> 94 8.410 4.104 120.610 1 U 1.55e+06 0 e 0 0 0 0 >> 95 8.409 2.691 120.611 1 U 6.39e+05 0 e 0 0 0 0 >> 96 8.411 2.122 120.617 1 U 2.65e+06 0 e 0 0 0 0 >> 97 7.934 8.265 121.044 1 U 2.21e+06 0 e 0 0 0 0 >> 98 7.937 4.399 121.089 1 U 6.18e+05 0 e 0 0 0 0 >> 99 7.935 3.904 121.079 1 U 1.37e+06 0 e 0 0 0 0 >> 100 7.937 1.943 121.063 1 U 4.18e+06 0 e 0 0 0 0 >> 101 7.943 1.506 121.065 1 U 5.52e+05 0 e 0 0 0 0 >> 102 7.935 0.959 121.118 1 U 1.22e+06 0 e 0 0 0 0 >> 103 7.866 4.108 118.483 1 U 1.6e+06 0 e 0 0 0 0 >> 104 7.865 3.907 118.473 1 U 5.65e+05 0 e 0 0 0 0 >> 105 7.867 1.918 118.460 1 U 4.4e+06 0 e 0 0 0 0 >> 106 7.869 1.601 118.456 1 U 8.3e+05 0 e 0 0 0 0 >> 107 7.770 8.186 119.378 1 U 2.16e+06 0 e 0 0 0 0 >> 108 7.770 4.076 119.388 1 U 1.82e+06 0 e 0 0 0 0 >> 109 7.770 3.878 119.443 1 U 5.88e+05 0 e 0 0 0 0 >> 110 7.772 2.046 119.391 1 U 2.05e+06 0 e 0 0 0 0 >> 111 7.773 1.909 119.385 1 U 1.87e+06 0 e 0 0 0 0 >> 112 7.773 1.683 119.393 1 U 1.26e+06 0 e 0 0 0 0 >> 113 8.177 7.775 120.496 1 U 1.73e+06 0 e 0 0 0 0 >> 114 8.176 7.978 120.448 1 U 1.78e+06 0 e 0 0 0 0 >> 115 8.178 4.081 120.505 1 U 2.25e+06 0 e 0 0 0 0 >> 116 8.173 1.941 120.500 1 U 1.6e+06 0 e 0 0 0 0 >> 117 8.174 2.035 120.500 1 U 6.24e+05 0 e 0 0 0 0 >> 118 8.178 1.561 120.492 1 U 2.39e+06 0 e 0 0 0 0 >> 119 8.178 1.652 120.500 1 U 7.66e+05 0 e 0 0 0 0 >> 120 8.177 0.895 120.500 1 U 7.35e+05 0 e 0 0 0 0 >> 121 7.961 7.676 118.711 1 U 1.42e+06 0 e 0 0 0 0 >> 122 7.962 8.166 118.692 1 U 2.57e+06 0 e 0 0 0 0 >> 123 7.962 4.078 118.693 1 U 2.5e+06 0 e 0 0 0 0 >> 124 7.960 2.531 118.688 1 U 9.08e+05 0 e 0 0 0 0 >> 125 7.964 2.151 118.713 1 U 2.41e+06 0 e 0 0 0 0 >> 126 7.958 1.953 118.704 1 U 1.3e+06 0 e 0 0 0 0 >> 127 7.961 1.563 118.710 1 U 4.38e+05 0 e 0 0 0 0 >> 128 7.656 7.973 116.610 1 U 1.47e+06 0 e 0 0 0 0 >> 129 7.656 7.853 116.633 1 U 2.19e+06 0 e 0 0 0 0 >> 130 7.660 4.334 116.604 1 U 9.14e+05 0 e 0 0 0 0 >> 131 7.656 4.075 116.610 1 U 8.77e+05 0 e 0 0 0 0 >> 132 7.649 2.147 116.628 1 U 5.54e+05 0 e 0 0 0 0 >> 133 7.660 2.007 116.545 1 U 6.91e+05 0 e 0 0 0 0 >> 134 7.656 1.845 116.628 1 U 1.45e+06 0 e 0 0 0 0 >> 135 7.655 1.523 116.616 1 U 6.62e+05 0 e 0 0 0 0 >> 136 7.837 8.265 118.904 1 U 1.24e+06 0 e 0 0 0 0 >> 137 7.830 4.515 118.852 1 U 1.34e+06 0 e 0 0 0 0 >> 138 7.834 4.340 118.807 1 U 8.07e+05 0 e 0 0 0 0 >> 139 7.835 3.307 118.906 1 U 1.67e+06 0 e 0 0 0 0 >> 140 7.833 3.188 118.863 1 U 2.14e+06 0 e 0 0 0 0 >> 141 7.550 6.876 111.795 1 U 1.82e+07 0 e 0 0 0 0 >> 142 6.869 7.557 111.798 1 U 1.41e+07 0 e 0 0 0 0 >> 143 7.895 8.258 130.481 1 U 1.2e+06 0 e 0 0 0 0 >> 144 7.897 4.371 130.471 1 U 1.48e+06 0 e 0 0 0 0 >> 145 7.900 4.155 130.465 1 U 4.87e+05 0 e 0 0 0 0 >> 146 7.890 1.405 130.492 1 U 7.75e+05 0 e 0 0 0 0 >> 147 8.257 4.517 120.395 1 U 9.69e+05 0 e 0 0 0 0 >> 148 8.257 4.378 120.395 1 U 7.26e+05 0 e 0 0 0 0 >> 149 8.256 2.058 120.395 1 U 1.12e+06 0 e 0 0 0 0 >> 150 8.257 2.168 120.395 1 U 7.24e+05 0 e 0 0 0 0 >> 151 8.250 1.307 120.395 1 U 8.35e+05 0 e 0 0 0 0 >> 152 8.250 0.948 120.395 1 U 6.8e+05 0 e 0 0 0 0 >> 153 8.251 1.943 120.395 1 U 1.72e+06 0 e 0 0 0 0 >> 154 8.251 3.878 120.395 1 U 8.84e+05 0 e 0 0 0 0 >> 155 8.250 4.103 120.395 1 U 8.53e+05 0 e 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _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.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 HN . . 2500 Hz 4.85 . . 30204 1 >> 2 H 1 H . . 5000 Hz 4.85 . . 30204 1 >> 3 N 15 HN . aliased 680 Hz 116 . . 30204 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D 1H-13C NOESY aliphatic' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H H 2 H H 3 C CA stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 30204 >> _Spectral_peak_list.ID 2 >> _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 3 >> _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 3 >># FORMAT xeasy3D >># INAME 1 H >># INAME 2 h >># INAME 3 C >># CYANAFORMAT HhC >> 1 3.486 8.031 49.813 1 U 6.36e+04 0 e 0 0 0 0 >> 2 3.487 3.702 49.948 1 U 1.74e+06 0 e 0 0 0 0 >> 3 3.694 3.491 49.945 1 U 2.44e+06 0 e 0 0 0 0 >> 4 3.694 2.040 49.941 1 U 3.87e+05 0 e 0 0 0 0 >> 5 3.487 2.052 49.946 1 U 2.9e+05 0 e 0 0 0 0 >> 6 3.489 2.271 49.916 1 U 9.47e+04 0 e 0 0 0 0 >> 7 4.464 7.598 63.698 1 U 2.94e+05 0 e 0 0 0 0 >> 8 4.464 2.276 63.697 1 U 2.46e+05 0 e 0 0 0 0 >> 9 4.463 2.028 63.704 1 U 1.57e+05 0 e 0 0 0 0 >> 10 4.463 0.959 63.692 1 U 1.89e+05 0 e 0 0 0 0 >> 11 2.272 0.950 31.146 1 U 6.18e+04 0 e 0 0 0 0 >> 12 2.271 2.027 31.104 1 U 2.35e+06 0 e 0 0 0 0 >> 13 2.272 3.497 31.093 1 U 7.23e+04 0 e 0 0 0 0 >> 14 2.005 3.492 31.057 1 U 6.71e+04 0 e 0 0 0 0 >> 15 2.005 3.709 31.116 1 U 8.19e+04 0 e 0 0 0 0 >> 16 2.008 4.468 31.087 1 U 1e+05 0 e 0 0 0 0 >> 17 2.272 4.464 31.113 1 U 1.62e+05 0 e 0 0 0 0 >> 18 1.994 5.563 30.999 1 U 1.04e+05 0 e 0 0 0 0 >> 19 2.007 2.276 31.099 1 U 2.01e+06 0 e 0 0 0 0 >> 20 2.055 3.489 27.272 1 U 1.61e+05 0 e 0 0 0 0 >> 21 2.026 3.489 27.258 1 U 1.7e+05 0 e 0 0 0 0 >> 22 2.025 3.702 27.260 1 U 1.45e+05 0 e 0 0 0 0 >> 23 2.054 3.701 27.259 1 U 1.8e+05 0 e 0 0 0 0 >> 24 2.025 2.274 27.253 1 U 5.84e+05 0 e 0 0 0 0 >> 25 2.054 2.280 27.292 1 U 6.29e+05 0 e 0 0 0 0 >> 26 3.782 7.667 64.184 1 U 1.65e+05 0 e 0 0 0 0 >> 27 3.783 7.922 64.197 1 U 1.04e+05 0 e 0 0 0 0 >> 28 3.784 8.211 64.184 1 U 9.47e+04 0 e 0 0 0 0 >> 29 3.781 2.269 64.188 1 U 1.36e+05 0 e 0 0 0 0 >> 30 3.784 2.151 64.198 1 U 9.3e+04 0 e 0 0 0 0 >> 31 3.783 1.716 64.186 1 U 1.45e+05 0 e 0 0 0 0 >> 32 3.783 1.091 64.203 1 U 2.35e+05 0 e 0 0 0 0 >> 33 3.782 0.882 64.206 1 U 3.35e+05 0 e 0 0 0 0 >> 34 1.912 8.200 37.667 1 U 1.62e+05 0 e 0 0 0 0 >> 35 1.913 7.668 37.662 1 U 3.33e+05 0 e 0 0 0 0 >> 36 1.913 4.460 37.643 1 U 1.12e+05 0 e 0 0 0 0 >> 37 1.910 1.715 37.660 1 U 3.1e+05 0 e 0 0 0 0 >> 38 1.912 0.882 37.667 1 U 5.41e+05 0 e 0 0 0 0 >> 39 1.906 1.097 37.705 1 U 6.65e+04 0 e 0 0 0 0 >> 40 1.707 0.854 28.404 1 U 4.4e+05 0 e 0 0 0 0 >> 41 1.707 1.089 28.398 1 U 1.67e+06 0 e 0 0 0 0 >> 42 1.705 3.792 28.380 1 U 1.02e+05 0 e 0 0 0 0 >> 43 1.708 7.666 28.399 1 U 2.77e+05 0 e 0 0 0 0 >> 44 1.078 7.670 28.399 1 U 1e+05 0 e 0 0 0 0 >> 45 1.079 3.790 28.397 1 U 1.42e+05 0 e 0 0 0 0 >> 46 1.082 1.909 28.386 1 U 1.08e+05 0 e 0 0 0 0 >> 47 1.080 1.716 28.400 1 U 1.51e+06 0 e 0 0 0 0 >> 48 1.080 0.855 28.405 1 U 5.64e+05 0 e 0 0 0 0 >> 49 0.872 8.201 18.610 1 U 1.25e+05 0 e 0 0 0 0 >> 50 0.869 7.672 18.575 1 U 6.59e+04 0 e 0 0 0 0 >> 51 0.873 4.080 18.613 1 U 1.76e+05 0 e 0 0 0 0 >> 52 0.873 3.790 18.618 1 U 2.88e+05 0 e 0 0 0 0 >> 53 0.873 1.918 18.617 1 U 7.9e+05 0 e 0 0 0 0 >> 54 0.829 7.666 13.807 1 U 6.1e+04 0 e 0 0 0 0 >> 55 0.832 4.461 13.777 1 U 1.44e+05 0 e 0 0 0 0 >> 56 0.833 4.080 13.805 1 U 8.08e+04 0 e 0 0 0 0 >> 57 0.829 3.794 13.758 1 U 9.55e+04 0 e 0 0 0 0 >> 58 0.829 3.295 13.788 1 U 6.27e+04 0 e 0 0 0 0 >> 59 0.830 3.182 13.785 1 U 1.29e+05 0 e 0 0 0 0 >> 60 0.829 2.046 13.743 1 U 1.41e+05 0 e 0 0 0 0 >> 61 0.831 1.915 13.788 1 U 4.47e+05 0 e 0 0 0 0 >> 62 0.832 1.711 13.780 1 U 5.47e+05 0 e 0 0 0 0 >> 63 0.831 1.077 13.777 1 U 7.96e+05 0 e 0 0 0 0 >> 64 0.895 3.867 12.619 1 U 2.14e+05 0 e 0 0 0 0 >> 65 0.890 1.645 12.603 1 U 2.67e+05 0 e 0 0 0 0 >> 66 0.896 1.952 12.583 1 U 2.48e+05 0 e 0 0 0 0 >> 67 0.895 2.145 12.637 1 U 1.36e+05 0 e 0 0 0 0 >> 68 0.896 1.275 12.624 1 U 4.14e+05 0 e 0 0 0 0 >> 69 0.955 3.871 18.685 1 U 2.54e+05 0 e 0 0 0 0 >> 70 0.960 4.042 18.692 1 U 1.3e+05 0 e 0 0 0 0 >> 71 0.956 1.950 18.683 1 U 6.59e+05 0 e 0 0 0 0 >> 72 0.956 1.640 18.674 1 U 4.26e+05 0 e 0 0 0 0 >> 73 0.960 7.948 18.692 1 U 8.15e+04 0 e 0 0 0 0 >> 74 0.957 8.256 18.675 1 U 1.55e+05 0 e 0 0 0 0 >> 75 1.945 8.260 37.079 1 U 2.91e+05 0 e 0 0 0 0 >> 76 1.944 7.943 37.092 1 U 1.38e+05 0 e 0 0 0 0 >> 77 1.946 7.596 37.046 1 U 5.22e+04 0 e 0 0 0 0 >> 78 1.941 3.866 37.049 1 U 7.55e+04 0 e 0 0 0 0 >> 79 1.945 1.656 37.076 1 U 1.86e+05 0 e 0 0 0 0 >> 80 1.947 1.296 37.078 1 U 8.63e+04 0 e 0 0 0 0 >> 81 1.944 0.961 37.079 1 U 4.64e+05 0 e 0 0 0 0 >> 82 1.638 8.259 28.489 1 U 1.59e+05 0 e 0 0 0 0 >> 83 1.283 8.259 28.476 1 U 1.2e+05 0 e 0 0 0 0 >> 84 1.284 3.867 28.456 1 U 9.25e+04 0 e 0 0 0 0 >> 85 1.633 3.869 28.466 1 U 7.43e+04 0 e 0 0 0 0 >> 86 1.641 1.947 28.453 1 U 1.81e+05 0 e 0 0 0 0 >> 87 1.283 1.953 28.463 1 U 9.83e+04 0 e 0 0 0 0 >> 88 1.284 1.644 28.479 1 U 1.6e+06 0 e 0 0 0 0 >> 89 1.283 0.934 28.505 1 U 2.15e+05 0 e 0 0 0 0 >> 90 1.638 0.937 28.485 1 U 2.07e+05 0 e 0 0 0 0 >> 91 1.638 1.291 28.478 1 U 1.73e+06 0 e 0 0 0 0 >> 92 3.860 8.260 63.214 1 U 1.79e+05 0 e 0 0 0 0 >> 93 3.861 7.940 63.254 1 U 8.77e+04 0 e 0 0 0 0 >> 94 3.860 7.783 63.198 1 U 9.74e+04 0 e 0 0 0 0 >> 95 3.861 2.040 63.199 1 U 1.51e+05 0 e 0 0 0 0 >> 96 3.861 1.931 63.198 1 U 1.09e+05 0 e 0 0 0 0 >> 97 3.861 1.670 63.212 1 U 1.93e+05 0 e 0 0 0 0 >> 98 3.859 1.290 63.221 1 U 1.51e+05 0 e 0 0 0 0 >> 99 3.860 0.954 63.223 1 U 2.47e+05 0 e 0 0 0 0 >> 100 4.147 8.810 51.751 1 U 2.48e+05 0 e 0 0 0 0 >> 101 4.146 1.580 51.742 1 U 6.36e+05 0 e 0 0 0 0 >> 102 1.572 8.809 19.374 1 U 9.35e+04 0 e 0 0 0 0 >> 103 1.571 4.150 19.359 1 U 8.96e+05 0 e 0 0 0 0 >> 104 1.398 7.904 19.738 1 U 2.64e+05 0 e 0 0 0 0 >> 105 1.397 4.144 19.735 1 U 4.9e+05 0 e 0 0 0 0 >> 106 4.141 7.904 53.946 1 U 1e+05 0 e 0 0 0 0 >> 107 4.139 1.407 53.925 1 U 3.03e+05 0 e 0 0 0 0 >> 108 4.500 8.261 57.866 1 U 1.21e+05 0 e 0 0 0 0 >> 109 4.506 7.838 57.826 1 U 6.39e+04 0 e 0 0 0 0 >> 110 4.502 3.304 57.864 1 U 9.12e+04 0 e 0 0 0 0 >> 111 4.504 3.191 57.821 1 U 8.09e+04 0 e 0 0 0 0 >> 112 3.298 7.841 41.588 1 U 1.69e+05 0 e 0 0 0 0 >> 113 3.294 8.262 41.604 1 U 6.54e+04 0 e 0 0 0 0 >> 114 3.297 4.506 41.587 1 U 1.18e+05 0 e 0 0 0 0 >> 115 3.298 4.083 41.614 1 U 1e+05 0 e 0 0 0 0 >> 116 3.296 3.185 41.581 1 U 2.76e+06 0 e 0 0 0 0 >> 117 3.296 0.857 41.597 1 U 9.74e+04 0 e 0 0 0 0 >> 118 3.297 0.922 41.588 1 U 4.91e+04 0 e 0 0 0 0 >> 119 3.180 0.928 41.541 1 U 5.18e+04 0 e 0 0 0 0 >> 120 3.183 0.853 41.576 1 U 8.64e+04 0 e 0 0 0 0 >> 121 3.181 3.303 41.576 1 U 2.29e+06 0 e 0 0 0 0 >> 122 3.180 4.089 41.588 1 U 6.87e+04 0 e 0 0 0 0 >> 123 3.180 4.506 41.583 1 U 1.15e+05 0 e 0 0 0 0 >> 124 3.179 7.837 41.594 1 U 1.75e+05 0 e 0 0 0 0 >> 125 3.179 8.266 41.625 1 U 4.62e+04 0 e 0 0 0 0 >> 126 3.132 8.459 39.224 1 U 6.48e+04 0 e 0 0 0 0 >> 127 3.130 4.461 39.234 1 U 1.39e+05 0 e 0 0 0 0 >> 128 3.131 8.643 39.194 1 U 9.94e+04 0 e 0 0 0 0 >> 129 3.003 8.643 39.231 1 U 1.71e+05 0 e 0 0 0 0 >> 130 3.006 8.460 39.194 1 U 5.47e+04 0 e 0 0 0 0 >> 131 3.001 4.459 39.211 1 U 1.24e+05 0 e 0 0 0 0 >> 132 3.002 3.135 39.225 1 U 2.46e+06 0 e 0 0 0 0 >> 133 3.130 3.009 39.228 1 U 3.13e+06 0 e 0 0 0 0 >> 134 3.134 0.932 39.194 1 U 7.77e+04 0 e 0 0 0 0 >> 135 4.456 0.850 57.074 1 U 8.61e+04 0 e 0 0 0 0 >> 136 4.450 1.921 57.102 1 U 1.59e+05 0 e 0 0 0 0 >> 137 4.455 3.002 57.102 1 U 1.02e+05 0 e 0 0 0 0 >> 138 4.455 3.139 57.102 1 U 1.51e+05 0 e 0 0 0 0 >> 139 4.459 7.662 57.102 1 U 6.42e+04 0 e 0 0 0 0 >> 140 4.457 8.455 57.102 1 U 6.53e+04 0 e 0 0 0 0 >> 141 4.454 8.646 57.075 1 U 1.12e+05 0 e 0 0 0 0 >> 142 2.981 8.735 39.812 1 U 8.06e+04 0 e 0 0 0 0 >> 143 2.984 7.614 39.820 1 U 1.52e+05 0 e 0 0 0 0 >> 144 2.988 2.911 39.825 1 U 4.41e+06 0 e 0 0 0 0 >> 145 2.904 2.996 39.813 1 U 4.04e+06 0 e 0 0 0 0 >> 146 2.906 7.613 39.829 1 U 1.47e+05 0 e 0 0 0 0 >> 147 2.901 8.733 39.830 1 U 9.75e+04 0 e 0 0 0 0 >> 148 2.854 8.650 40.694 1 U 1.99e+05 0 e 0 0 0 0 >> 149 2.754 8.650 40.716 1 U 1.81e+05 0 e 0 0 0 0 >> 150 2.752 2.856 40.707 1 U 3.83e+06 0 e 0 0 0 0 >> 151 2.853 2.760 40.711 1 U 4.03e+06 0 e 0 0 0 0 >> 152 2.854 1.938 40.700 1 U 3.74e+04 0 e 0 0 0 0 >> 153 2.754 1.938 40.700 1 U 4.54e+04 0 e 0 0 0 0 >> 154 2.827 8.009 39.286 1 U 7.39e+04 0 e 0 0 0 0 >> 155 2.834 7.716 39.335 1 U 9.83e+04 0 e 0 0 0 0 >> 156 2.831 2.672 39.326 1 U 2.81e+06 0 e 0 0 0 0 >> 157 2.667 2.840 39.332 1 U 2.58e+06 0 e 0 0 0 0 >> 158 2.669 7.717 39.347 1 U 9.31e+04 0 e 0 0 0 0 >> 159 2.668 8.014 39.311 1 U 6.81e+04 0 e 0 0 0 0 >> 160 2.667 5.047 39.336 1 U 3.99e+04 0 e 0 0 0 0 >> 161 2.830 5.048 39.305 1 U 4.66e+04 0 e 0 0 0 0 >> 162 2.681 8.736 40.868 1 U 3.16e+05 0 e 0 0 0 0 >> 163 2.682 4.401 40.824 1 U 1.92e+05 0 e 0 0 0 0 >> 164 2.681 8.417 40.842 1 U 1.38e+05 0 e 0 0 0 0 >> 165 4.402 8.414 57.119 1 U 1.04e+05 0 e 0 0 0 0 >> 166 4.399 2.690 57.120 1 U 2.1e+05 0 e 0 0 0 0 >> 167 4.399 1.944 57.095 1 U 1.83e+05 0 e 0 0 0 0 >> 168 4.400 8.743 57.114 1 U 9.47e+04 0 e 0 0 0 0 >> 169 5.045 2.667 51.103 1 U 5.75e+04 0 e 0 0 0 0 >> 170 5.045 3.704 51.121 1 U 9.28e+04 0 e 0 0 0 0 >> 171 4.022 8.247 56.949 1 U 1.34e+05 0 e 0 0 0 0 >> 172 4.019 7.676 56.920 1 U 6.49e+04 0 e 0 0 0 0 >> 173 4.021 1.875 56.929 1 U 1.32e+05 0 e 0 0 0 0 >> 174 4.021 1.611 56.913 1 U 2.55e+05 0 e 0 0 0 0 >> 175 4.023 0.949 56.915 1 U 3.43e+05 0 e 0 0 0 0 >> 176 4.078 8.188 57.169 1 U 1.68e+05 0 e 0 0 0 0 >> 177 4.076 7.834 57.199 1 U 5.6e+04 0 e 0 0 0 0 >> 178 4.078 7.970 57.196 1 U 6.65e+04 0 e 0 0 0 0 >> 179 4.079 1.948 57.173 1 U 1.4e+05 0 e 0 0 0 0 >> 180 4.075 1.637 57.196 1 U 7.79e+04 0 e 0 0 0 0 >> 181 4.077 1.556 57.166 1 U 2.53e+05 0 e 0 0 0 0 >> 182 4.077 0.918 57.160 1 U 4.22e+05 0 e 0 0 0 0 >> 183 4.075 1.637 57.126 1 U 7.79e+04 0 e 0 0 0 0 >> 184 1.870 8.243 41.813 1 U 1.61e+05 0 e 0 0 0 0 >> 185 1.870 7.678 41.845 1 U 9.5e+04 0 e 0 0 0 0 >> 186 1.869 4.028 41.802 1 U 1.5e+05 0 e 0 0 0 0 >> 187 1.871 3.865 41.802 1 U 8.61e+04 0 e 0 0 0 0 >> 188 1.868 1.609 41.785 1 U 1.88e+06 0 e 0 0 0 0 >> 189 1.870 0.939 41.802 1 U 2.93e+05 0 e 0 0 0 0 >> 190 1.600 0.945 41.815 1 U 3.46e+05 0 e 0 0 0 0 >> 191 1.600 1.876 41.785 1 U 1.96e+06 0 e 0 0 0 0 >> 192 1.607 3.862 41.803 1 U 6.78e+04 0 e 0 0 0 0 >> 193 1.598 4.030 41.809 1 U 1.54e+05 0 e 0 0 0 0 >> 194 1.599 8.245 41.789 1 U 2.51e+05 0 e 0 0 0 0 >> 195 1.599 7.681 41.800 1 U 5.07e+04 0 e 0 0 0 0 >> 196 1.944 8.187 41.314 1 U 2.02e+05 0 e 0 0 0 0 >> 197 1.943 7.975 41.299 1 U 1.34e+05 0 e 0 0 0 0 >> 198 1.941 4.091 41.331 1 U 1.21e+05 0 e 0 0 0 0 >> 199 1.942 3.910 41.325 1 U 8.08e+04 0 e 0 0 0 0 >> 200 1.942 1.555 41.316 1 U 1.87e+06 0 e 0 0 0 0 >> 201 1.942 0.906 41.310 1 U 3.51e+05 0 e 0 0 0 0 >> 202 1.543 0.908 41.304 1 U 4.2e+05 0 e 0 0 0 0 >> 203 1.543 1.950 41.313 1 U 1.88e+06 0 e 0 0 0 0 >> 204 1.543 3.897 41.308 1 U 5.6e+04 0 e 0 0 0 0 >> 205 1.545 4.072 41.331 1 U 1.72e+05 0 e 0 0 0 0 >> 206 1.543 7.973 41.336 1 U 5.99e+04 0 e 0 0 0 0 >> 207 1.544 8.187 41.329 1 U 2.25e+05 0 e 0 0 0 0 >> 208 1.686 8.244 26.815 1 U 7.48e+04 0 e 0 0 0 0 >> 209 1.682 4.020 26.792 1 U 7.43e+04 0 e 0 0 0 0 >> 210 1.683 1.875 26.813 1 U 7.02e+05 0 e 0 0 0 0 >> 211 1.649 8.193 26.735 1 U 6.09e+04 0 e 0 0 0 0 >> 212 1.653 4.069 26.698 1 U 5.71e+04 0 e 0 0 0 0 >> 213 1.651 1.950 26.698 1 U 2.28e+05 0 e 0 0 0 0 >> 214 0.948 7.596 25.436 1 U 7.36e+04 0 e 0 0 0 0 >> 215 0.948 7.941 25.398 1 U 6.97e+04 0 e 0 0 0 0 >> 216 0.948 8.249 25.398 1 U 5.64e+04 0 e 0 0 0 0 >> 217 0.950 4.463 25.440 1 U 1.06e+05 0 e 0 0 0 0 >> 218 0.950 4.040 25.398 1 U 1.81e+05 0 e 0 0 0 0 >> 219 0.950 3.903 25.398 1 U 1.37e+05 0 e 0 0 0 0 >> 220 0.952 1.955 25.398 1 U 2.08e+05 0 e 0 0 0 0 >> 221 0.893 4.078 25.728 1 U 7.89e+04 0 e 0 0 0 0 >> 222 0.893 3.873 25.700 1 U 9.27e+04 0 e 0 0 0 0 >> 223 0.891 1.940 25.731 1 U 2.33e+05 0 e 0 0 0 0 >> 224 0.916 4.025 25.617 1 U 1.39e+05 0 e 0 0 0 0 >> 225 0.916 3.898 25.641 1 U 1.02e+05 0 e 0 0 0 0 >> 226 0.921 7.950 25.622 1 U 5.73e+04 0 e 0 0 0 0 >> 227 0.913 1.918 25.624 1 U 1.68e+05 0 e 0 0 0 0 >> 228 0.926 4.080 24.551 1 U 3.5e+05 0 e 0 0 0 0 >> 229 0.925 3.876 24.546 1 U 1.18e+05 0 e 0 0 0 0 >> 230 0.925 8.198 24.586 1 U 6.89e+04 0 e 0 0 0 0 >> 231 0.925 3.145 24.544 1 U 1.73e+05 0 e 0 0 0 0 >> 232 0.925 3.309 24.543 1 U 8.35e+04 0 e 0 0 0 0 >> 233 0.924 3.002 24.573 1 U 7.5e+04 0 e 0 0 0 0 >> 234 0.925 1.922 24.554 1 U 4.8e+05 0 e 0 0 0 0 >> 235 0.927 1.571 24.586 1 U 3.14e+05 0 e 0 0 0 0 >> 236 3.858 8.214 60.119 1 U 1.94e+05 0 e 0 0 0 0 >> 237 3.855 7.943 60.077 1 U 8.27e+04 0 e 0 0 0 0 >> 238 3.859 1.909 60.126 1 U 4.09e+05 0 e 0 0 0 0 >> 239 3.859 1.750 60.114 1 U 1.36e+05 0 e 0 0 0 0 >> 240 3.858 1.601 60.118 1 U 2.51e+05 0 e 0 0 0 0 >> 241 3.858 0.916 60.139 1 U 2.06e+05 0 e 0 0 0 0 >> 242 1.909 8.204 29.857 1 U 2.81e+05 0 e 0 0 0 0 >> 243 1.908 0.925 29.886 1 U 1.25e+05 0 e 0 0 0 0 >> 244 1.908 4.086 29.886 1 U 1.15e+05 0 e 0 0 0 0 >> 245 1.908 3.861 29.886 1 U 1.67e+05 0 e 0 0 0 0 >> 246 1.908 3.225 29.886 1 U 2.2e+05 0 e 0 0 0 0 >> 247 1.923 7.916 29.792 1 U 4.58e+05 0 e 0 0 0 0 >> 248 1.923 7.667 29.792 1 U 1.86e+05 0 e 0 0 0 0 >> 249 1.925 4.030 29.792 1 U 2.56e+05 0 e 0 0 0 0 >> 250 1.924 3.242 29.792 1 U 3.07e+05 0 e 0 0 0 0 >> 251 1.922 2.870 29.792 1 U 7.24e+04 0 e 0 0 0 0 >> 252 3.900 7.940 59.984 1 U 1.82e+05 0 e 0 0 0 0 >> 253 3.903 8.203 60.008 1 U 6.42e+04 0 e 0 0 0 0 >> 254 3.902 1.940 59.976 1 U 4.11e+05 0 e 0 0 0 0 >> 255 3.901 0.939 60.025 1 U 3.02e+05 0 e 0 0 0 0 >> 256 3.901 1.525 59.987 1 U 1.45e+05 0 e 0 0 0 0 >> 257 3.899 1.678 59.962 1 U 7.72e+04 0 e 0 0 0 0 >> 258 3.904 1.451 60.008 1 U 8.29e+04 0 e 0 0 0 0 >> 259 1.740 8.200 28.317 1 U 6.02e+04 0 e 0 0 0 0 >> 260 1.738 3.865 28.248 1 U 8.98e+04 0 e 0 0 0 0 >> 261 1.740 3.213 28.273 1 U 1.48e+05 0 e 0 0 0 0 >> 262 1.737 1.913 28.294 1 U 1.2e+06 0 e 0 0 0 0 >> 263 1.737 1.596 28.285 1 U 1.39e+06 0 e 0 0 0 0 >> 264 1.584 1.742 28.275 1 U 1.08e+06 0 e 0 0 0 0 >> 265 1.584 3.219 28.273 1 U 1.91e+05 0 e 0 0 0 0 >> 266 1.583 3.861 28.292 1 U 6.1e+04 0 e 0 0 0 0 >> 267 1.583 1.921 28.292 1 U 4.48e+05 0 e 0 0 0 0 >> 268 4.033 7.913 59.089 1 U 2.16e+05 0 e 0 0 0 0 >> 269 4.035 7.669 59.102 1 U 5.99e+04 0 e 0 0 0 0 >> 270 4.039 1.931 59.080 1 U 4.8e+05 0 e 0 0 0 0 >> 271 4.039 1.730 59.102 1 U 1.16e+05 0 e 0 0 0 0 >> 272 4.039 1.637 59.102 1 U 1.45e+05 0 e 0 0 0 0 >> 273 1.618 7.914 27.417 1 U 4.43e+04 0 e 0 0 0 0 >> 274 1.733 7.906 27.392 1 U 4.94e+04 0 e 0 0 0 0 >> 275 1.624 4.033 27.353 1 U 7.32e+04 0 e 0 0 0 0 >> 276 1.736 4.035 27.392 1 U 4.43e+04 0 e 0 0 0 0 >> 277 1.732 3.245 27.361 1 U 1.4e+05 0 e 0 0 0 0 >> 278 1.620 3.246 27.355 1 U 2.36e+05 0 e 0 0 0 0 >> 279 1.732 1.931 27.392 1 U 1.03e+06 0 e 0 0 0 0 >> 280 1.620 1.931 27.392 1 U 8.37e+05 0 e 0 0 0 0 >> 281 1.731 1.635 27.352 1 U 3.46e+06 0 e 0 0 0 0 >> 282 1.622 1.745 27.392 1 U 2.39e+06 0 e 0 0 0 0 >> 283 3.217 7.601 43.100 1 U 1.57e+05 0 e 0 0 0 0 >> 284 3.226 1.916 43.129 1 U 3.06e+05 0 e 0 0 0 0 >> 285 3.227 1.748 43.128 1 U 2.88e+05 0 e 0 0 0 0 >> 286 3.222 1.599 43.111 1 U 2.67e+05 0 e 0 0 0 0 >> 287 3.237 7.404 43.293 1 U 7.24e+04 0 e 0 0 0 0 >> 288 3.238 1.926 43.281 1 U 2.38e+05 0 e 0 0 0 0 >> 289 3.240 1.735 43.281 1 U 1.64e+05 0 e 0 0 0 0 >> 290 3.240 1.617 43.281 1 U 1.73e+05 0 e 0 0 0 0 >> 291 3.980 7.680 58.170 1 U 1.87e+05 0 e 0 0 0 0 >> 292 3.980 7.387 58.162 1 U 9.47e+04 0 e 0 0 0 0 >> 293 3.979 2.307 58.180 1 U 1.28e+05 0 e 0 0 0 0 >> 294 3.977 2.503 58.208 1 U 5.91e+04 0 e 0 0 0 0 >> 295 3.982 2.102 58.208 1 U 2.58e+05 0 e 0 0 0 0 >> 296 2.102 7.678 29.385 1 U 2.24e+05 0 e 0 0 0 0 >> 297 2.103 7.388 29.368 1 U 8.75e+04 0 e 0 0 0 0 >> 298 2.100 3.991 29.354 1 U 1.49e+05 0 e 0 0 0 0 >> 299 2.102 2.513 29.354 1 U 2.13e+05 0 e 0 0 0 0 >> 300 2.099 2.327 29.354 1 U 1.1e+06 0 e 0 0 0 0 >> 301 2.307 7.686 35.563 1 U 5.98e+04 0 e 0 0 0 0 >> 302 2.513 7.680 35.606 1 U 1e+05 0 e 0 0 0 0 >> 303 2.311 3.995 35.622 1 U 8.81e+04 0 e 0 0 0 0 >> 304 2.312 2.124 35.600 1 U 2.01e+06 0 e 0 0 0 0 >> 305 2.515 2.124 35.600 1 U 9.76e+05 0 e 0 0 0 0 >> 306 4.256 7.392 57.149 1 U 1.68e+05 0 e 0 0 0 0 >> 307 4.256 8.013 57.160 1 U 9.48e+04 0 e 0 0 0 0 >> 308 4.258 1.882 57.114 1 U 5.64e+05 0 e 0 0 0 0 >> 309 4.259 1.559 57.114 1 U 6e+04 0 e 0 0 0 0 >> 310 4.259 1.505 57.114 1 U 5.31e+04 0 e 0 0 0 0 >> 311 4.325 7.671 56.701 1 U 1.27e+05 0 e 0 0 0 0 >> 312 4.324 7.843 56.739 1 U 6.48e+04 0 e 0 0 0 0 >> 313 4.324 1.994 56.739 1 U 1.82e+05 0 e 0 0 0 0 >> 314 4.324 1.847 56.739 1 U 1.7e+05 0 e 0 0 0 0 >> 315 4.325 1.696 56.739 1 U 5.7e+04 0 e 0 0 0 0 >> 316 4.325 1.515 56.739 1 U 7.53e+04 0 e 0 0 0 0 >> 317 1.890 8.020 33.434 1 U 7.51e+04 0 e 0 0 0 0 >> 318 1.844 8.014 33.457 1 U 6.16e+04 0 e 0 0 0 0 >> 319 1.885 7.391 33.452 1 U 1.77e+05 0 e 0 0 0 0 >> 320 1.854 7.394 33.420 1 U 1.29e+05 0 e 0 0 0 0 >> 321 1.844 4.262 33.232 1 U 3e+05 0 e 0 0 0 0 >> 322 1.887 4.261 33.331 1 U 2.12e+05 0 e 0 0 0 0 >> 323 1.886 1.544 33.392 1 U 1.42e+05 0 e 0 0 0 0 >> 324 1.840 1.543 33.408 1 U 9.62e+04 0 e 0 0 0 0 >> 325 1.534 1.843 24.838 1 U 2.94e+05 0 e 0 0 0 0 >> 326 1.470 1.842 24.830 1 U 2.94e+05 0 e 0 0 0 0 >> 327 1.534 3.005 24.792 1 U 5.03e+04 0 e 0 0 0 0 >> 328 1.473 2.995 24.792 1 U 4.35e+04 0 e 0 0 0 0 >> 329 1.536 1.701 24.792 1 U 2.24e+06 0 e 0 0 0 0 >> 330 1.470 1.696 24.792 1 U 2.76e+06 0 e 0 0 0 0 >> 331 2.041 8.263 29.716 1 U 1.14e+05 0 e 0 0 0 0 >> 332 2.167 8.268 29.700 1 U 9.15e+04 0 e 0 0 0 0 >> 333 2.168 4.371 29.664 1 U 1.45e+05 0 e 0 0 0 0 >> 334 2.043 4.380 29.686 1 U 9.05e+04 0 e 0 0 0 0 >> 335 2.044 2.395 29.666 1 U 2.35e+05 0 e 0 0 0 0 >> 336 2.167 2.397 29.675 1 U 2.96e+05 0 e 0 0 0 0 >> 337 2.167 2.059 29.664 1 U 3.48e+06 0 e 0 0 0 0 >> 338 2.046 2.177 29.694 1 U 2.77e+06 0 e 0 0 0 0 >> 339 2.399 4.377 34.131 1 U 5.97e+04 0 e 0 0 0 0 >> 340 2.471 4.371 34.112 1 U 5.75e+04 0 e 0 0 0 0 >> 341 2.470 8.259 34.166 1 U 5.21e+04 0 e 0 0 0 0 >> 342 2.394 8.264 34.156 1 U 4.74e+04 0 e 0 0 0 0 >> 343 2.401 2.064 34.187 1 U 1.21e+05 0 e 0 0 0 0 >> 344 2.474 2.065 34.153 1 U 1.63e+05 0 e 0 0 0 0 >> 345 2.475 2.182 34.142 1 U 3.66e+05 0 e 0 0 0 0 >> 346 2.395 2.183 34.138 1 U 2.89e+05 0 e 0 0 0 0 >> 347 2.392 2.470 34.139 1 U 5.78e+06 0 e 0 0 0 0 >> 348 2.475 2.400 34.152 1 U 6.15e+06 0 e 0 0 0 0 >> 349 4.370 2.057 31.989 1 U 2.51e+05 0 e 0 0 0 0 >> 350 4.369 8.266 55.889 1 U 1.32e+05 0 e 0 0 0 0 >> 351 4.367 7.903 55.885 1 U 1.91e+05 0 e 0 0 0 0 >> 352 4.368 2.382 55.893 1 U 1.17e+05 0 e 0 0 0 0 >> 353 4.366 2.179 55.901 1 U 1.7e+05 0 e 0 0 0 0 >> 354 4.368 2.058 55.914 1 U 2.47e+05 0 e 0 0 0 0 >> 355 4.376 8.652 56.146 1 U 4.98e+05 0 e 0 0 0 0 >> 356 4.374 1.992 56.119 1 U 2.17e+05 0 e 0 0 0 0 >> 357 4.375 2.347 56.102 1 U 9.03e+04 0 e 0 0 0 0 >> 358 4.374 2.058 56.102 1 U 1.96e+05 0 e 0 0 0 0 >> 359 4.378 8.819 56.102 1 U 4.36e+04 0 e 0 0 0 0 >> 360 2.059 4.381 30.329 1 U 1.57e+05 0 e 0 0 0 0 >> 361 1.972 4.381 30.336 1 U 1.44e+05 0 e 0 0 0 0 >> 362 1.971 2.334 30.340 1 U 4.28e+05 0 e 0 0 0 0 >> 363 2.060 2.329 30.298 1 U 2.84e+05 0 e 0 0 0 0 >> 364 1.964 8.651 30.270 1 U 6.51e+04 0 e 0 0 0 0 >> 365 1.969 8.805 30.336 1 U 5.9e+04 0 e 0 0 0 0 >> 366 2.060 8.802 30.298 1 U 4.45e+04 0 e 0 0 0 0 >> 367 2.063 8.650 30.298 1 U 5.89e+04 0 e 0 0 0 0 >> 368 2.327 8.653 35.519 1 U 5.42e+04 0 e 0 0 0 0 >> 369 2.327 8.817 35.519 1 U 4.14e+04 0 e 0 0 0 0 >> 370 2.327 4.373 35.519 1 U 9.47e+04 0 e 0 0 0 0 >> 371 2.329 1.994 35.519 1 U 2.81e+05 0 e 0 0 0 0 >> 372 1.837 7.673 32.318 1 U 1.49e+05 0 e 0 0 0 0 >> 373 1.988 7.670 32.313 1 U 1.11e+05 0 e 0 0 0 0 >> 374 1.835 4.339 32.294 1 U 1.34e+05 0 e 0 0 0 0 >> 375 1.987 4.329 32.294 1 U 1.8e+05 0 e 0 0 0 0 >> 376 1.836 1.993 32.302 1 U 2.37e+06 0 e 0 0 0 0 >> 377 1.985 1.530 32.318 1 U 1.65e+05 0 e 0 0 0 0 >> 378 1.836 1.545 32.296 1 U 1.62e+05 0 e 0 0 0 0 >> 379 1.541 4.321 24.879 1 U 4.88e+04 0 e 0 0 0 0 >> 380 1.473 4.321 24.879 1 U 3.62e+04 0 e 0 0 0 0 >> 381 2.033 8.185 32.608 1 U 7.46e+04 0 e 0 0 0 0 >> 382 1.891 8.186 32.578 1 U 6.01e+04 0 e 0 0 0 0 >> 383 1.891 7.777 32.600 1 U 9.7e+04 0 e 0 0 0 0 >> 384 2.038 7.767 32.600 1 U 2.11e+05 0 e 0 0 0 0 >> 385 2.033 4.067 32.487 1 U 9.92e+04 0 e 0 0 0 0 >> 386 2.040 4.064 32.600 1 U 7.86e+04 0 e 0 0 0 0 >> 387 2.040 3.859 32.600 1 U 9.83e+04 0 e 0 0 0 0 >> 388 1.892 4.064 32.600 1 U 1.05e+05 0 e 0 0 0 0 >> 389 1.892 3.878 32.600 1 U 6.63e+04 0 e 0 0 0 0 >> 390 1.894 0.863 32.582 1 U 1.39e+05 0 e 0 0 0 0 >> 391 2.041 0.870 32.563 1 U 9.17e+04 0 e 0 0 0 0 >> 392 2.038 1.692 32.566 1 U 3.74e+05 0 e 0 0 0 0 >> 393 1.891 1.696 32.600 1 U 7.04e+05 0 e 0 0 0 0 >> 394 1.891 2.048 32.600 1 U 1.97e+06 0 e 0 0 0 0 >> 395 2.038 1.906 32.600 1 U 2.02e+06 0 e 0 0 0 0 >> 396 1.952 7.946 32.506 1 U 1.07e+05 0 e 0 0 0 0 >> 397 1.913 7.936 32.506 1 U 1.2e+05 0 e 0 0 0 0 >> 398 1.914 4.397 32.506 1 U 5.74e+04 0 e 0 0 0 0 >> 399 1.950 4.407 32.506 1 U 4.13e+04 0 e 0 0 0 0 >> 400 1.951 3.908 32.506 1 U 8.95e+04 0 e 0 0 0 0 >> 401 1.917 3.903 32.506 1 U 8e+04 0 e 0 0 0 0 >> 402 1.951 0.937 32.506 1 U 5.11e+04 0 e 0 0 0 0 >> 403 1.917 0.932 32.506 1 U 4.91e+04 0 e 0 0 0 0 >> 404 2.510 7.938 35.312 1 U 1.18e+05 0 e 0 0 0 0 >> 405 2.366 7.929 35.312 1 U 6.8e+04 0 e 0 0 0 0 >> 406 2.518 4.082 35.312 1 U 6.94e+04 0 e 0 0 0 0 >> 407 2.354 4.082 35.312 1 U 1.42e+05 0 e 0 0 0 0 >> 408 2.513 2.146 35.312 1 U 5.59e+05 0 e 0 0 0 0 >> 410 2.266 7.919 28.838 1 U 1.56e+05 0 e 0 0 0 0 >> 411 2.266 8.254 28.798 1 U 8.16e+04 0 e 0 0 0 0 >> 412 2.267 4.094 28.798 1 U 7.42e+04 0 e 0 0 0 0 >> 413 2.267 3.790 28.798 1 U 6.63e+04 0 e 0 0 0 0 >> 414 2.144 3.790 28.798 1 U 8.33e+04 0 e 0 0 0 0 >> 415 2.144 4.099 28.798 1 U 2.68e+05 0 e 0 0 0 0 >> 416 2.266 2.508 28.798 1 U 1.95e+05 0 e 0 0 0 0 >> 417 2.144 2.503 28.798 1 U 2.44e+05 0 e 0 0 0 0 >> 418 2.264 2.149 28.830 1 U 3.22e+06 0 e 0 0 0 0 >> 419 2.143 7.916 28.798 1 U 1.94e+05 0 e 0 0 0 0 >> 420 2.142 8.254 28.798 1 U 1.53e+05 0 e 0 0 0 0 >> 422 2.071 8.455 28.567 1 U 2.03e+05 0 e 0 0 0 0 >> 423 2.142 8.455 28.567 1 U 1.96e+05 0 e 0 0 0 0 >> 424 2.142 7.911 28.567 1 U 1.3e+05 0 e 0 0 0 0 >> 425 2.072 7.921 28.567 1 U 6.52e+04 0 e 0 0 0 0 >> 426 2.075 4.109 28.567 1 U 1.18e+05 0 e 0 0 0 0 >> 427 2.141 4.094 28.567 1 U 1.75e+05 0 e 0 0 0 0 >> 428 2.076 2.361 28.567 1 U 7.33e+05 0 e 0 0 0 0 >> 429 2.355 8.445 35.106 1 U 8.6e+04 0 e 0 0 0 0 >>; >> >> loop_ >> _Spectral_dim.ID >> _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.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_source_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 1 H 1 H . . 8012 Hz 4.85 . . 30204 2 >> 2 H 1 H . . 8012 Hz 4.85 . . 30204 2 >> 3 C 13 CA . aliased 4824 Hz 43 . . 30204 2 >> >> stop_ >> >>save_ >> ; save_