data_30757 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the C-terminal domain of BCL-XL in membrane ; _BMRB_accession_number 30757 _BMRB_flat_file_name bmr30757.str _Entry_type original _Submission_date 2020-05-30 _Accession_date 2020-05-30 _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 Yao Y. . . 2 Tian Y. . . 3 Marassi F. M. . 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" 100 "13C chemical shifts" 43 "15N chemical shifts" 23 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-06-26 original BMRB . stop_ _Original_release_date 2020-06-22 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of the C-terminal domain of BCL-XL in membrane ; _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 Yao Y. . . 2 Tian Y. . . 3 Marassi F. M. . 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 'Bcl-2-like protein 1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 3174.721 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 28 _Mol_residue_sequence ; GQERFNRWFLTGMTVAGVVL LGSLFSRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 206 GLY 2 207 GLN 3 208 GLU 4 209 ARG 5 210 PHE 6 211 ASN 7 212 ARG 8 213 TRP 9 214 PHE 10 215 LEU 11 216 THR 12 217 GLY 13 218 MET 14 219 THR 15 220 VAL 16 221 ALA 17 222 GLY 18 223 VAL 19 224 VAL 20 225 LEU 21 226 LEU 22 227 GLY 23 228 SER 24 229 LEU 25 230 PHE 26 231 SER 27 232 ARG 28 233 LYS 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 _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens 'BCL2L1, BCL2L, BCLX' 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 micelle _Details '0.2 mM [U-99% 15N] C-terminal domain of BCL-XL, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-99% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details '0.2 mM [U-99% 13C; U-99% 15N] C-terminal domain of BCL-XL, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.2 mM '[U-99% 13C; U-99% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type bicelle _Details '4 mg/mL selectively 15N Leu labeled C-terminal domain of BCL-XL, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mg/mL '[selectively 15N Leu labeled]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type liposome _Details '10 mg/mL selectively 15N Leu labeled C-terminal domain of BCL-XL, 95% H2O/5% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 10 mg/mL '[selectively 15N Leu labeled]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 _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_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_2D_SLF_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D SLF' _Sample_label $sample_3 save_ save_2D_SLF_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D SLF' _Sample_label $sample_4 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' 200 . mM pH 6.5 . pH pressure 1 . bar temperature 318 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D H(CCO)NH' '2D SLF' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 1 210 5 PHE H H 8.0790 . 1 2 210 5 PHE HB2 H 3.0570 . 2 3 210 5 PHE HB3 H 3.0570 . 2 4 210 5 PHE CA C 57.9180 . 1 5 210 5 PHE CB C 39.4020 . 1 6 210 5 PHE N N 118.4260 . 1 7 211 6 ASN H H 8.2060 . 1 8 211 6 ASN CA C 54.9030 . 1 9 211 6 ASN CB C 39.4020 . 1 10 211 6 ASN N N 119.0520 . 1 11 213 8 TRP H H 8.1910 . 1 12 213 8 TRP HA H 4.5100 . 1 13 213 8 TRP HB2 H 3.2860 . 2 14 213 8 TRP HB3 H 3.2860 . 2 15 213 8 TRP CA C 59.4960 . 1 16 213 8 TRP CB C 29.3550 . 1 17 213 8 TRP N N 121.3330 . 1 18 214 9 PHE H H 8.0520 . 1 19 214 9 PHE HA H 4.1710 . 1 20 214 9 PHE HB2 H 3.0000 . 2 21 214 9 PHE HB3 H 3.0000 . 2 22 214 9 PHE CA C 60.2140 . 1 23 214 9 PHE CB C 39.1150 . 1 24 214 9 PHE N N 120.0590 . 1 25 215 10 LEU H H 8.1130 . 1 26 215 10 LEU HA H 3.9730 . 1 27 215 10 LEU HB2 H 1.7340 . 2 28 215 10 LEU HB3 H 1.7340 . 2 29 215 10 LEU HG H 1.5490 . 1 30 215 10 LEU HD1 H 0.8740 . 2 31 215 10 LEU HD2 H 0.8740 . 2 32 215 10 LEU CA C 57.7740 . 1 33 215 10 LEU CB C 42.1290 . 1 34 215 10 LEU N N 118.4090 . 1 35 216 11 THR H H 8.0430 . 1 36 216 11 THR HA H 4.2950 . 1 37 216 11 THR HB H 3.9160 . 1 38 216 11 THR HG2 H 1.1560 . 1 39 216 11 THR CA C 66.5290 . 1 40 216 11 THR CB C 68.5390 . 1 41 216 11 THR N N 116.6660 . 1 42 217 12 GLY H H 8.5590 . 1 43 217 12 GLY HA2 H 3.6000 . 2 44 217 12 GLY HA3 H 3.6000 . 2 45 217 12 GLY CA C 47.7270 . 1 46 217 12 GLY N N 108.8680 . 1 47 218 13 MET H H 8.3000 . 1 48 218 13 MET HA H 4.0950 . 1 49 218 13 MET HB3 H 1.8750 . 2 50 218 13 MET HG3 H 2.2160 . 2 51 218 13 MET CA C 58.2050 . 1 52 218 13 MET CB C 32.6560 . 1 53 218 13 MET N N 118.7690 . 1 54 219 14 THR H H 7.7560 . 1 55 219 14 THR HA H 4.2990 . 1 56 219 14 THR HB H 3.8140 . 1 57 219 14 THR HG2 H 1.0760 . 1 58 219 14 THR CA C 66.9900 . 1 59 219 14 THR CB C 68.3980 . 1 60 219 14 THR N N 115.4810 . 1 61 220 15 VAL H H 8.0000 . 1 62 220 15 VAL HA H 3.4650 . 1 63 220 15 VAL HB H 2.1310 . 1 64 220 15 VAL HG1 H 0.9050 . 2 65 220 15 VAL HG2 H 0.9050 . 2 66 220 15 VAL CA C 67.1040 . 1 67 220 15 VAL CB C 31.3650 . 1 68 220 15 VAL N N 119.9510 . 1 69 221 16 ALA H H 8.1840 . 1 70 221 16 ALA HA H 3.8690 . 1 71 221 16 ALA HB H 1.3540 . 1 72 221 16 ALA CA C 55.4780 . 1 73 221 16 ALA CB C 17.8730 . 1 74 221 16 ALA N N 119.9230 . 1 75 222 17 GLY H H 8.3970 . 1 76 222 17 GLY HA2 H 3.6060 . 2 77 222 17 GLY HA3 H 3.6060 . 2 78 222 17 GLY CA C 47.7270 . 1 79 222 17 GLY N N 104.2990 . 1 80 223 18 VAL H H 8.1940 . 1 81 223 18 VAL HA H 3.5990 . 1 82 223 18 VAL HB H 2.1640 . 1 83 223 18 VAL HG1 H 0.9260 . 2 84 223 18 VAL HG2 H 0.9260 . 2 85 223 18 VAL CA C 67.1040 . 1 86 223 18 VAL CB C 31.0780 . 1 87 223 18 VAL N N 120.7450 . 1 88 224 19 VAL H H 8.1100 . 1 89 224 19 VAL HA H 3.5860 . 1 90 224 19 VAL HB H 2.1630 . 1 91 224 19 VAL HG1 H 0.9260 . 2 92 224 19 VAL HG2 H 0.9260 . 2 93 224 19 VAL CA C 66.8160 . 1 94 224 19 VAL CB C 31.2210 . 1 95 224 19 VAL N N 119.1700 . 1 96 225 20 LEU H H 8.4230 . 1 97 225 20 LEU HA H 4.0870 . 1 98 225 20 LEU HB2 H 1.7420 . 2 99 225 20 LEU HB3 H 1.7420 . 2 100 225 20 LEU HD1 H 0.8450 . 2 101 225 20 LEU HD2 H 0.8450 . 2 102 225 20 LEU CA C 58.7790 . 1 103 225 20 LEU CB C 41.9860 . 1 104 225 20 LEU N N 120.6410 . 1 105 226 21 LEU H H 8.4450 . 1 106 226 21 LEU HA H 4.0740 . 1 107 226 21 LEU HB2 H 1.8870 . 2 108 226 21 LEU HB3 H 1.8870 . 2 109 226 21 LEU HG H 1.4820 . 1 110 226 21 LEU HD1 H 0.8520 . 2 111 226 21 LEU HD2 H 0.8520 . 2 112 226 21 LEU CA C 58.2050 . 1 113 226 21 LEU CB C 41.6990 . 1 114 226 21 LEU N N 118.7010 . 1 115 227 22 GLY H H 8.5560 . 1 116 227 22 GLY HA2 H 3.7760 . 2 117 227 22 GLY HA3 H 3.7760 . 2 118 227 22 GLY CA C 47.4400 . 1 119 227 22 GLY N N 105.5510 . 1 120 228 23 SER H H 8.0800 . 1 121 228 23 SER HA H 4.2800 . 1 122 228 23 SER HB2 H 3.9490 . 2 123 228 23 SER HB3 H 3.9490 . 2 124 228 23 SER CA C 61.5070 . 1 125 228 23 SER CB C 63.3720 . 1 126 228 23 SER N N 116.3440 . 1 127 229 24 LEU H H 7.9040 . 1 128 229 24 LEU HA H 4.0460 . 1 129 229 24 LEU HB2 H 1.6750 . 2 130 229 24 LEU HB3 H 1.6750 . 2 131 229 24 LEU HG H 1.2730 . 1 132 229 24 LEU HD1 H 0.7420 . 2 133 229 24 LEU HD2 H 0.7420 . 2 134 229 24 LEU CA C 57.3430 . 1 135 229 24 LEU CB C 42.2730 . 1 136 229 24 LEU N N 121.1820 . 1 137 230 25 PHE H H 7.9370 . 1 138 230 25 PHE HA H 4.5100 . 1 139 230 25 PHE HB2 H 2.9820 . 2 140 230 25 PHE HB3 H 3.2650 . 2 141 230 25 PHE CA C 58.9220 . 1 142 230 25 PHE CB C 39.5460 . 1 143 230 25 PHE N N 115.6220 . 1 144 231 26 SER H H 7.6940 . 1 145 231 26 SER HA H 4.4920 . 1 146 231 26 SER HB2 H 3.9240 . 2 147 231 26 SER HB3 H 3.9240 . 2 148 231 26 SER CA C 59.0660 . 1 149 231 26 SER CB C 64.3760 . 1 150 231 26 SER N N 113.8290 . 1 151 232 27 ARG H H 7.8620 . 1 152 232 27 ARG HA H 4.3350 . 1 153 232 27 ARG HB2 H 1.7260 . 2 154 232 27 ARG HB3 H 1.8950 . 2 155 232 27 ARG HD2 H 3.1730 . 2 156 232 27 ARG HD3 H 3.1730 . 2 157 232 27 ARG CA C 56.4820 . 1 158 232 27 ARG CB C 30.6470 . 1 159 232 27 ARG N N 122.2690 . 1 160 233 28 LYS H H 7.7380 . 1 161 233 28 LYS HA H 4.3400 . 1 162 233 28 LYS HB2 H 1.7130 . 2 163 233 28 LYS HB3 H 1.7130 . 2 164 233 28 LYS CA C 57.4870 . 1 165 233 28 LYS CB C 33.9480 . 1 166 233 28 LYS N N 127.0640 . 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 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 30757 >> _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.Chem_shift_reference_ID 1 >> _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID 1 >> _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>label dataset sw sf >>HN 15N >>tm45-fos.nv >>3305.28857422 1824.48498535 >>600.132995605 60.8180007935 >>HN.L HN.P HN.W HN.B HN.E HN.J HN.U 15N.L 15N.P 15N.W 15N.B 15N.E 15N.J 15N.U vol int stat comment flag0 >>0 {233.h} 7.78447 0.03029 0.05664 ++ {0.0} {} {233.n} 127.06664 0.16756 0.40935 ++ {0.0} {} 25.676109314 2.6501 0 {} 0 >>1 {212.h} 7.94724 0.04829 0.04933 ++ {0.0} {} {212.n} 122.35535 0.33570 0.34183 ++ {0.0} {} 4.40167999268 0.2860 0 {} 0 >>2 {232.h} 8.22742 0.03913 0.05006 ++ {0.0} {} {232.n} 121.64706 0.33056 0.41219 ++ {0.0} {} 6.19116020203 0.3902 0 {} 0 >>3 {223.h} 8.19177 0.04451 0.09184 ++ {0.0} {} {223.n} 120.76978 0.21078 0.45608 ++ {0.0} {} 19.6171951294 1.0345 0 {} 0 >>4 {225.h} 8.38086 0.04061 0.09562 ++ {0.0} {} {225.n} 120.59408 0.26867 0.45392 ++ {0.0} {} 15.6280002594 0.8186 0 {} 0 >>5 {220.h} 8.04017 0.03077 0.09076 ++ {0.0} {} {220.n} 120.07485 0.39191 0.65505 ++ {0.0} {} 20.2349033356 1.2192 0 {} 0 >>6 {221.h} 8.17090 0.03416 0.10450 ++ {0.0} {} {221.n} 119.99401 0.33502 0.62382 ++ {0.0} {} 24.9665622711 1.0431 0 {} 0 >>7 {224.h} 8.12631 0.03026 0.06152 ++ {0.0} {} {224.n} 119.33613 0.22489 0.55619 ++ {0.0} {} 17.8241958618 1.1577 0 {} 0 >>8 {218.h} 8.27850 0.04715 0.09406 ++ {0.0} {} {218.n} 118.92445 0.27973 0.52711 ++ {0.0} {} 18.6441001892 0.9295 0 {} 0 >>9 {226.h} 8.40873 0.03553 0.08480 ++ {0.0} {} {226.n} 118.49593 0.23433 0.46783 ++ {0.0} {} 16.5155105591 1.1492 0 {} 0 >>10 {215.h} 8.10391 0.04561 0.09398 ++ {0.0} {} {215.n} 118.34914 0.25115 0.42430 ++ {0.0} {} 15.1626996994 0.6546 0 {} 0 >>11 {229.h} 7.86105 0.03110 0.06119 ++ {0.0} {} {229.n} 121.01667 0.22061 0.47545 ++ {0.0} {} 16.6820373535 1.3015 0 {} 0 >>12 {216.h} 8.11678 0.03621 0.05129 ++ {0.0} {} {216.n} 116.84232 0.39676 0.56927 ++ {0.0} {} 10.3696527481 0.4855 0 {} 0 >>13 {228.h} 8.06189 0.02900 0.05550 ++ {0.0} {} {228.n} 116.31429 0.22443 0.45359 ++ {0.0} {} 11.9356870651 0.7499 0 {} 0 >>14 {219.h} 7.79472 0.03970 0.06812 ++ {0.0} {} {219.n} 115.37569 0.30737 0.60128 ++ {0.0} {} 17.3948841095 0.7992 0 {} 0 >>15 {230.h} 7.86119 0.03593 0.06880 ++ {0.0} {} {230.n} 115.18723 0.28234 0.46928 ++ {0.0} {} 15.7614898682 1.1707 0 {} 0 >>16 {231.h} 7.71501 0.03835 0.06346 ++ {0.0} {} {231.n} 113.89663 0.31681 0.54706 ++ {0.0} {} 13.805357933 1.0299 0 {} 0 >>17 {217.h} 8.51114 0.06088 0.07726 ++ {0.0} {} {217.n} 108.94164 0.25307 0.33578 ++ {0.0} {} 7.95211219788 0.3840 0 {} 0 >>18 {227.h} 8.49551 0.04061 0.08048 ++ {0.0} {} {227.n} 105.33215 0.26011 0.46052 ++ {0.0} {} 14.0384063721 0.9383 0 {} 0 >>19 {222.h} 8.40499 0.03045 0.07339 ++ {0.0} {} {222.n} 104.28668 0.31161 0.51795 ++ {0.0} {} 15.0275716782 1.1363 0 {} 0 >>20 {214.h} 8.20826 0.03416 0.06899 ++ {0.0} {} {214.n} 120.16768 0.33502 0.42602 ++ {0.0} {} 0.0 0.3291 0 {} 0 >>21 {213.h} 8.12413 0.04561 0.10807 ++ {0.0} {} {213.n} 118.27462 0.25115 0.45027 ++ {0.0} {} 0.0 0.6546 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 >> >> 2 . . N 15 HN . . 32 ppm . . . 118 . . 30757 1 >> >> stop_ >> >>save_ >> ; save_