data_34088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solid-state NMR Structure of outer membrane protein G in lipid bilayers ; _BMRB_accession_number 34088 _BMRB_flat_file_name bmr34088.str _Entry_type original _Submission_date 2017-01-20 _Accession_date 2017-01-20 _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 Retel J. S. . 2 Nieuwkoop A. J. . 3 Hiller M. . . 4 Higman V. A. . 5 Barbet-Massin E. . . 6 Stanek J. . . 7 Andreas L. B. . 8 Franks W. T. . 9 'van Rossum, B.-J.' . . . 10 Vinothkumar K. R. . 11 Handel L. . . 12 'de Palma' G. G. . 13 Bardiaux B. . . 14 Pintacuda G. . . 15 Emsley L. . . 16 Kuelbrandt W. . . 17 Oschkinat H. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 spectral_peak_list 13 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 307 "13C chemical shifts" 1195 "15N chemical shifts" 433 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-01-19 original BMRB . stop_ _Original_release_date 2018-01-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure of outer membrane protein G in lipid bilayers. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29233991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Retel J. S. . 2 Nieuwkoop A. J. . 3 Hiller M. . . 4 Higman V. A. . 5 Barbet-Massin E. . . 6 Stanek J. . . 7 Andreas L. B. . 8 Franks W. T. . 9 'van Rossum' B. J. . 10 Vinothkumar K. R. . 11 Handel L. . . 12 'de Palma' G. G. . 13 Bardiaux B. . . 14 Pintacuda G. . . 15 Emsley L. . . 16 Kuhlbrandt W. . . 17 Oschkinat H. . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 8 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2073 _Page_last 2073 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Outer membrane protein G' _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 32936.527 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 281 _Mol_residue_sequence ; MEERNDWHFNIGAMYEIENV EGYGEDMDGLAEPSVYFNAA NGPWRIALAYYQEGPVDYSA GKRGTWFDRPELEVHYQFLE NDDFSFGLTGGFRNYGYHYV DEPGKDTANMQRWKIAPDWD VKLTDDLRFNGWLSMYKFAN DLNTTGYADTRVETETGLQY TFNETVALRVNYYLERGFNM DDSRNNGEFSTQEIRAYLPL TLGNHSVTPYTRIGLDRWSN WDWQDDIEREGHDFNRVGLF YGYDFQNGLSVSLEYAFEWQ DHDEGDSDKFHYAGVGVNYS F ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 GLU 4 ARG 5 ASN 6 ASP 7 TRP 8 HIS 9 PHE 10 ASN 11 ILE 12 GLY 13 ALA 14 MET 15 TYR 16 GLU 17 ILE 18 GLU 19 ASN 20 VAL 21 GLU 22 GLY 23 TYR 24 GLY 25 GLU 26 ASP 27 MET 28 ASP 29 GLY 30 LEU 31 ALA 32 GLU 33 PRO 34 SER 35 VAL 36 TYR 37 PHE 38 ASN 39 ALA 40 ALA 41 ASN 42 GLY 43 PRO 44 TRP 45 ARG 46 ILE 47 ALA 48 LEU 49 ALA 50 TYR 51 TYR 52 GLN 53 GLU 54 GLY 55 PRO 56 VAL 57 ASP 58 TYR 59 SER 60 ALA 61 GLY 62 LYS 63 ARG 64 GLY 65 THR 66 TRP 67 PHE 68 ASP 69 ARG 70 PRO 71 GLU 72 LEU 73 GLU 74 VAL 75 HIS 76 TYR 77 GLN 78 PHE 79 LEU 80 GLU 81 ASN 82 ASP 83 ASP 84 PHE 85 SER 86 PHE 87 GLY 88 LEU 89 THR 90 GLY 91 GLY 92 PHE 93 ARG 94 ASN 95 TYR 96 GLY 97 TYR 98 HIS 99 TYR 100 VAL 101 ASP 102 GLU 103 PRO 104 GLY 105 LYS 106 ASP 107 THR 108 ALA 109 ASN 110 MET 111 GLN 112 ARG 113 TRP 114 LYS 115 ILE 116 ALA 117 PRO 118 ASP 119 TRP 120 ASP 121 VAL 122 LYS 123 LEU 124 THR 125 ASP 126 ASP 127 LEU 128 ARG 129 PHE 130 ASN 131 GLY 132 TRP 133 LEU 134 SER 135 MET 136 TYR 137 LYS 138 PHE 139 ALA 140 ASN 141 ASP 142 LEU 143 ASN 144 THR 145 THR 146 GLY 147 TYR 148 ALA 149 ASP 150 THR 151 ARG 152 VAL 153 GLU 154 THR 155 GLU 156 THR 157 GLY 158 LEU 159 GLN 160 TYR 161 THR 162 PHE 163 ASN 164 GLU 165 THR 166 VAL 167 ALA 168 LEU 169 ARG 170 VAL 171 ASN 172 TYR 173 TYR 174 LEU 175 GLU 176 ARG 177 GLY 178 PHE 179 ASN 180 MET 181 ASP 182 ASP 183 SER 184 ARG 185 ASN 186 ASN 187 GLY 188 GLU 189 PHE 190 SER 191 THR 192 GLN 193 GLU 194 ILE 195 ARG 196 ALA 197 TYR 198 LEU 199 PRO 200 LEU 201 THR 202 LEU 203 GLY 204 ASN 205 HIS 206 SER 207 VAL 208 THR 209 PRO 210 TYR 211 THR 212 ARG 213 ILE 214 GLY 215 LEU 216 ASP 217 ARG 218 TRP 219 SER 220 ASN 221 TRP 222 ASP 223 TRP 224 GLN 225 ASP 226 ASP 227 ILE 228 GLU 229 ARG 230 GLU 231 GLY 232 HIS 233 ASP 234 PHE 235 ASN 236 ARG 237 VAL 238 GLY 239 LEU 240 PHE 241 TYR 242 GLY 243 TYR 244 ASP 245 PHE 246 GLN 247 ASN 248 GLY 249 LEU 250 SER 251 VAL 252 SER 253 LEU 254 GLU 255 TYR 256 ALA 257 PHE 258 GLU 259 TRP 260 GLN 261 ASP 262 HIS 263 ASP 264 GLU 265 GLY 266 ASP 267 SER 268 ASP 269 LYS 270 PHE 271 HIS 272 TYR 273 ALA 274 GLY 275 VAL 276 GLY 277 VAL 278 ASN 279 TYR 280 SER 281 PHE 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 'E. coli' 83333 Bacteria . Escherichia coli 'ompG, b1319, JW1312' 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 solid _Details '0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, 0.33 w/w lipids, MES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-13C; U-15N; U-2H] backexchanged 1H' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w na lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w na NaCl 50 mM 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-15N; U-1H] Outer Membrane Protein G, 0.33 w/w lipids, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-15N; U-1H]' lipids 0.33 w/w 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solid _Details '0.66 w/w [U-13C; U-15N; U-2H] backexchanged 1H Outer Membrane Protein G, HEPES Buffer' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.66 w/w '[U-13C; U-15N; U-2H] backexchanged 1H' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name ARIA _Version 1.21 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS _Version TALOS+ loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details Berlin save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 1000 _Details Lyon save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details Lyon save_ ############################# # NMR applied experiments # ############################# save_3D_(H)N(HH)NH_RFDR_2ms_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)N(HH)NH RFDR 2ms' _Sample_label $sample_1 save_ save_3D_(H)NHH_RFDR_2ms_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)NHH RFDR 2ms' _Sample_label $sample_1 save_ save_2D_13C-13C_DARR_200ms_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 200ms' _Sample_label $sample_2 save_ save_2D_13C-13C_DARR_400ms_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 400ms' _Sample_label $sample_2 save_ save_2D_13C-13C_DARR_200ms_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 200ms' _Sample_label $sample_3 save_ save_2D_13C-13C_DARR_400ms_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 400ms' _Sample_label $sample_3 save_ save_2D_13C-13C_DARR_400ms_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 400ms' _Sample_label $sample_4 save_ save_2D_13C-13C_DARR_150ms_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 150ms' _Sample_label $sample_4 save_ save_2D_13C-13C_DARR_150ms_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 150ms' _Sample_label $sample_5 save_ save_2D_13C-13C_DARR_400ms_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 400ms' _Sample_label $sample_5 save_ save_2D_13C-13C_DARR_150ms_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 150ms' _Sample_label $sample_6 save_ save_2D_13C-13C_DARR_400ms_12 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 400ms' _Sample_label $sample_6 save_ save_2D_13C-13C_DARR_500ms_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 13C-13C DARR 500ms' _Sample_label $sample_7 save_ save_3D_(H)CANH_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_1 save_ save_3D_(H)CANH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CANH' _Sample_label $sample_8 save_ save_3D_(HCO)CA(CO)NH_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCO)CA(CO)NH' _Sample_label $sample_8 save_ save_3D_(HCA)CB(CA)NH_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CB(CA)NH' _Sample_label $sample_8 save_ save_3D_(HCA)CBCA(CO)NH_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CBCA(CO)NH' _Sample_label $sample_8 save_ save_3D_(H)CONH_19 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CONH' _Sample_label $sample_8 save_ save_3D_(H)CO(CA)NH_20 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (H)CO(CA)NH' _Sample_label $sample_8 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' 50 . mM pH 6.3 . pH pressure 1 . atm temperature 280 20 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 280 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 6.8 . pH pressure 1 . atm temperature 280 20 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 ; Shift list only containing H, N and CA shifts. This list is based on an hCANH experiment recorded in the same measurement session on the same magnet as the hNhhNH and hNHH experiments that were shift-matched to produce distance restraints. This was necessary because the heating by MAS results in small unwanted shift differences. ; loop_ _Experiment_label '3D (H)N(HH)NH RFDR 2ms' '3D (H)NHH RFDR 2ms' '2D 13C-13C DARR 200ms' '2D 13C-13C DARR 400ms' '2D 13C-13C DARR 150ms' '2D 13C-13C DARR 500ms' '3D (H)CANH' '3D (HCO)CA(CO)NH' '3D (HCA)CB(CA)NH' '3D (HCA)CBCA(CO)NH' '3D (H)CONH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 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 8 8 HIS H H 8.785 0.001 1 2 8 8 HIS CA C 55.183 . 1 3 8 8 HIS N N 118.411 0.072 1 4 9 9 PHE H H 9.367 0.032 1 5 9 9 PHE CA C 57.278 . 1 6 9 9 PHE N N 123.635 0.059 1 7 10 10 ASN H H 8.748 0.018 1 8 10 10 ASN N N 116.809 0.076 1 9 11 11 ILE H H 9.400 0.0 1 10 11 11 ILE N N 116.554 . 1 11 12 12 GLY H H 7.836 0.009 1 12 12 12 GLY CA C 47.107 . 1 13 12 12 GLY N N 110.915 0.102 1 14 13 13 ALA H H 8.535 0.013 1 15 13 13 ALA CA C 51.178 . 1 16 13 13 ALA N N 116.622 0.055 1 17 14 14 MET H H 9.415 0.017 1 18 14 14 MET CA C 55.292 . 1 19 14 14 MET N N 119.948 0.132 1 20 15 15 TYR H H 9.286 0.016 1 21 15 15 TYR CA C 59.575 . 1 22 15 15 TYR N N 122.119 0.043 1 23 16 16 GLU H H 7.505 0.01 1 24 16 16 GLU CA C 54.287 . 1 25 16 16 GLU N N 125.840 0.077 1 26 32 32 GLU H H 8.762 0.001 1 27 32 32 GLU CA C 52.576 . 1 28 32 32 GLU N N 121.429 0.063 1 29 34 34 SER H H 9.455 0.019 1 30 34 34 SER CA C 59.048 . 1 31 34 34 SER N N 110.404 0.069 1 32 35 35 VAL H H 9.076 0.0 1 33 35 35 VAL CA C 59.328 . 1 34 35 35 VAL N N 111.428 . 1 35 37 37 PHE H H 9.249 0.006 1 36 37 37 PHE CA C 56.448 . 1 37 37 37 PHE N N 118.485 0.048 1 38 38 38 ASN H H 9.365 0.017 1 39 38 38 ASN HD21 H 5.754 0.015 1 40 38 38 ASN CA C 53.327 . 1 41 38 38 ASN N N 121.841 0.069 1 42 38 38 ASN ND2 N 109.610 0.03 1 43 39 39 ALA H H 9.179 0.012 1 44 39 39 ALA CA C 51.230 . 1 45 39 39 ALA N N 120.056 0.045 1 46 40 40 ALA H H 8.973 0.009 1 47 40 40 ALA CA C 51.260 . 1 48 40 40 ALA N N 123.103 0.086 1 49 41 41 ASN H H 8.070 0.004 1 50 41 41 ASN CA C 53.637 . 1 51 41 41 ASN N N 118.185 0.043 1 52 42 42 GLY H H 8.984 0.013 1 53 42 42 GLY CA C 45.464 . 1 54 42 42 GLY N N 117.072 0.031 1 55 44 44 TRP H H 8.148 0.004 1 56 44 44 TRP CA C 57.886 . 1 57 44 44 TRP N N 122.736 0.024 1 58 45 45 ARG H H 9.189 0.005 1 59 45 45 ARG CA C 56.763 . 1 60 45 45 ARG N N 121.523 0.037 1 61 46 46 ILE H H 9.784 0.003 1 62 46 46 ILE CA C 60.949 . 1 63 46 46 ILE N N 126.571 0.036 1 64 47 47 ALA H H 9.618 0.01 1 65 47 47 ALA CA C 51.927 . 1 66 47 47 ALA N N 128.832 0.036 1 67 48 48 LEU H H 9.686 0.009 1 68 48 48 LEU CA C 54.443 . 1 69 48 48 LEU N N 122.968 0.016 1 70 49 49 ALA H H 9.167 0.007 1 71 49 49 ALA CA C 52.498 . 1 72 49 49 ALA N N 122.243 0.01 1 73 50 50 TYR H H 9.140 0.003 1 74 50 50 TYR CA C 60.149 . 1 75 50 50 TYR N N 118.448 0.012 1 76 51 51 TYR H H 6.182 0.031 1 77 51 51 TYR CA C 55.499 . 1 78 51 51 TYR N N 128.468 0.069 1 79 52 52 GLN H H 7.422 0.005 1 80 52 52 GLN CA C 54.665 . 1 81 52 52 GLN N N 126.831 0.053 1 82 68 68 ASP H H 9.026 0.039 1 83 68 68 ASP CA C 52.392 . 1 84 68 68 ASP N N 118.457 0.044 1 85 69 69 ARG H H 8.309 0.002 1 86 69 69 ARG CA C 53.970 . 1 87 69 69 ARG N N 118.544 0.028 1 88 71 71 GLU H H 9.012 0.001 1 89 71 71 GLU CA C 55.469 . 1 90 71 71 GLU N N 119.760 0.029 1 91 72 72 LEU H H 8.971 0.003 1 92 72 72 LEU CA C 54.511 . 1 93 72 72 LEU N N 125.005 0.029 1 94 73 73 GLU H H 9.771 0.003 1 95 73 73 GLU CA C 56.003 . 1 96 73 73 GLU N N 121.981 0.012 1 97 74 74 VAL H H 9.382 0.004 1 98 74 74 VAL CA C 61.002 . 1 99 74 74 VAL N N 119.871 0.039 1 100 75 75 HIS H H 9.803 0.005 1 101 75 75 HIS CA C 54.773 . 1 102 75 75 HIS N N 124.917 0.052 1 103 76 76 TYR H H 8.319 0.006 1 104 76 76 TYR CA C 56.774 . 1 105 76 76 TYR N N 124.918 0.028 1 106 77 77 GLN H H 7.881 0.023 1 107 77 77 GLN CA C 54.124 . 1 108 77 77 GLN N N 129.124 0.035 1 109 78 78 PHE H H 8.259 0.013 1 110 78 78 PHE CA C 62.461 . 1 111 78 78 PHE N N 125.717 0.028 1 112 86 86 PHE H H 8.662 0.013 1 113 86 86 PHE CA C 58.958 . 1 114 86 86 PHE N N 121.553 0.025 1 115 87 87 GLY H H 8.847 0.015 1 116 87 87 GLY CA C 45.492 . 1 117 87 87 GLY N N 118.235 0.052 1 118 88 88 LEU H H 7.926 0.01 1 119 88 88 LEU CA C 54.735 . 1 120 88 88 LEU N N 116.960 0.056 1 121 89 89 THR H H 8.562 0.004 1 122 89 89 THR CA C 62.344 . 1 123 89 89 THR N N 122.116 0.045 1 124 90 90 GLY H H 9.596 0.004 1 125 90 90 GLY CA C 44.761 . 1 126 90 90 GLY N N 113.532 0.023 1 127 91 91 GLY H H 9.429 0.013 1 128 91 91 GLY CA C 46.542 . 1 129 91 91 GLY N N 109.088 0.022 1 130 92 92 PHE H H 9.258 0.006 1 131 92 92 PHE CA C 57.429 . 1 132 92 92 PHE N N 120.542 0.028 1 133 93 93 ARG H H 7.661 0.004 1 134 93 93 ARG CA C 54.349 . 1 135 93 93 ARG N N 123.905 0.036 1 136 94 94 ASN H H 7.660 0.006 1 137 94 94 ASN CA C 53.580 . 1 138 94 94 ASN N N 117.001 0.021 1 139 95 95 TYR H H 9.569 0.018 1 140 95 95 TYR CA C 56.868 . 1 141 95 95 TYR N N 122.908 0.016 1 142 96 96 GLY H H 9.312 0.009 1 143 96 96 GLY CA C 46.131 . 1 144 96 96 GLY N N 112.831 0.036 1 145 97 97 TYR H H 8.565 0.007 1 146 97 97 TYR CA C 59.793 . 1 147 97 97 TYR N N 122.803 0.044 1 148 108 108 ALA H H 8.139 0.018 1 149 108 108 ALA CA C 52.589 . 1 150 108 108 ALA N N 120.344 0.254 1 151 109 109 ASN H H 10.080 0.019 1 152 109 109 ASN CA C 54.694 . 1 153 109 109 ASN N N 121.281 0.034 1 154 110 110 MET H H 8.611 0.004 1 155 110 110 MET CA C 53.688 . 1 156 110 110 MET N N 126.201 0.053 1 157 111 111 GLN H H 9.727 0.019 1 158 111 111 GLN CA C 56.868 . 1 159 111 111 GLN N N 124.594 0.023 1 160 112 112 ARG H H 8.528 0.024 1 161 112 112 ARG CA C 54.691 . 1 162 112 112 ARG N N 118.221 0.072 1 163 113 113 TRP H H 9.700 0.007 1 164 113 113 TRP CA C 56.284 . 1 165 113 113 TRP N N 132.768 0.028 1 166 114 114 LYS H H 9.163 0.009 1 167 114 114 LYS CA C 55.445 . 1 168 114 114 LYS N N 124.354 0.025 1 169 115 115 ILE H H 8.674 0.011 1 170 115 115 ILE CA C 60.135 . 1 171 115 115 ILE N N 123.468 0.058 1 172 116 116 ALA H H 9.067 0.022 1 173 116 116 ALA CA C 50.581 . 1 174 116 116 ALA N N 125.502 0.028 1 175 118 118 ASP H H 8.692 0.028 1 176 118 118 ASP CA C 54.145 . 1 177 118 118 ASP N N 116.430 0.061 1 178 119 119 TRP H H 8.257 0.003 1 179 119 119 TRP CA C 57.705 . 1 180 119 119 TRP N N 115.196 0.038 1 181 120 120 ASP H H 8.363 0.046 1 182 120 120 ASP CA C 55.704 . 1 183 120 120 ASP N N 119.625 0.293 1 184 121 121 VAL H H 9.780 0.0 1 185 121 121 VAL CA C 60.949 . 1 186 121 121 VAL N N 126.548 0.016 1 187 122 122 LYS H H 8.670 0.009 1 188 122 122 LYS CA C 58.733 . 1 189 122 122 LYS N N 128.194 0.065 1 190 124 124 THR H H 8.734 0.015 1 191 124 124 THR CA C 60.090 . 1 192 124 124 THR N N 109.274 0.028 1 193 127 127 LEU H H 7.686 0.014 1 194 127 127 LEU CA C 54.563 . 1 195 127 127 LEU N N 122.647 0.056 1 196 128 128 ARG H H 9.229 0.005 1 197 128 128 ARG CA C 54.915 . 1 198 128 128 ARG N N 123.923 0.024 1 199 129 129 PHE H H 9.314 0.003 1 200 129 129 PHE CA C 54.831 . 1 201 129 129 PHE N N 121.755 0.012 1 202 130 130 ASN H H 8.996 0.016 1 203 130 130 ASN CA C 51.260 . 1 204 130 130 ASN N N 123.179 0.06 1 205 131 131 GLY H H 7.082 0.004 1 206 131 131 GLY CA C 45.695 . 1 207 131 131 GLY N N 104.193 0.026 1 208 132 132 TRP H H 6.833 0.018 1 209 132 132 TRP HE1 H 10.014 0.004 1 210 132 132 TRP CA C 55.197 . 1 211 132 132 TRP N N 112.990 0.134 1 212 132 132 TRP NE1 N 129.707 0.042 1 213 133 133 LEU H H 8.739 0.005 1 214 133 133 LEU CA C 56.032 . 1 215 133 133 LEU N N 124.205 0.071 1 216 134 134 SER H H 10.315 0.015 1 217 134 134 SER CA C 57.165 . 1 218 134 134 SER N N 119.427 0.025 1 219 135 135 MET H H 8.755 0.002 1 220 135 135 MET CA C 54.533 . 1 221 135 135 MET N N 123.136 0.028 1 222 136 136 TYR H H 9.275 0.0 1 223 136 136 TYR CA C 54.738 . 1 224 136 136 TYR N N 119.177 0.002 1 225 137 137 LYS H H 8.934 0.007 1 226 137 137 LYS CA C 53.197 . 1 227 137 137 LYS N N 119.597 0.045 1 228 138 138 PHE H H 9.078 0.0 1 229 138 138 PHE CA C 57.262 . 1 230 138 138 PHE N N 124.950 0.0 1 231 139 139 ALA H H 9.245 0.01 1 232 139 139 ALA CA C 52.471 . 1 233 139 139 ALA N N 123.310 0.056 1 234 140 140 ASN H H 8.717 0.008 1 235 140 140 ASN CA C 57.666 . 1 236 140 140 ASN N N 111.363 0.074 1 237 141 141 ASP H H 8.424 0.003 1 238 141 141 ASP CA C 56.301 . 1 239 141 141 ASP N N 112.083 0.041 1 240 142 142 LEU H H 8.371 0.017 1 241 142 142 LEU CA C 58.170 . 1 242 142 142 LEU N N 116.606 0.055 1 243 143 143 ASN H H 9.013 0.02 1 244 143 143 ASN CA C 55.904 . 1 245 143 143 ASN N N 115.994 0.056 1 246 144 144 THR H H 7.606 0.011 1 247 144 144 THR CA C 65.809 . 1 248 144 144 THR N N 116.179 0.031 1 249 145 145 THR H H 8.678 0.011 1 250 145 145 THR CA C 63.023 . 1 251 145 145 THR N N 109.935 0.047 1 252 146 146 GLY H H 8.297 0.007 1 253 146 146 GLY CA C 46.306 . 1 254 146 146 GLY N N 109.052 0.037 1 255 147 147 TYR H H 7.088 0.01 1 256 147 147 TYR CA C 58.597 . 1 257 147 147 TYR N N 120.376 0.113 1 258 148 148 ALA H H 8.320 . 1 259 148 148 ALA CA C 51.624 . 1 260 148 148 ALA N N 123.055 . 1 261 149 149 ASP H H 8.288 0.02 1 262 149 149 ASP CA C 57.014 . 1 263 149 149 ASP N N 115.477 0.028 1 264 150 150 THR H H 8.438 0.001 1 265 150 150 THR CA C 62.434 . 1 266 150 150 THR N N 118.276 0.003 1 267 151 151 ARG H H 8.965 0.001 1 268 151 151 ARG CA C 55.348 . 1 269 151 151 ARG N N 125.016 0.02 1 270 153 153 GLU H H 9.101 0.02 1 271 153 153 GLU CA C 54.123 . 1 272 153 153 GLU N N 127.861 0.069 1 273 154 154 THR H H 9.049 0.016 1 274 154 154 THR CA C 60.103 . 1 275 154 154 THR N N 122.140 0.045 1 276 155 155 GLU H H 5.359 0.029 1 277 155 155 GLU CA C 56.291 . 1 278 155 155 GLU N N 123.765 0.037 1 279 156 156 THR H H 9.004 0.019 1 280 156 156 THR CA C 60.103 . 1 281 156 156 THR N N 122.456 0.146 1 282 157 157 GLY H H 8.768 0.017 1 283 157 157 GLY CA C 48.075 . 1 284 157 157 GLY N N 113.935 0.03 1 285 158 158 LEU H H 8.563 0.014 1 286 158 158 LEU CA C 53.086 . 1 287 158 158 LEU N N 118.394 0.043 1 288 159 159 GLN H H 9.105 0.004 1 289 159 159 GLN CA C 54.032 . 1 290 159 159 GLN N N 120.358 0.034 1 291 160 160 TYR H H 10.066 0.019 1 292 160 160 TYR CA C 56.840 . 1 293 160 160 TYR N N 130.878 0.039 1 294 161 161 THR H H 8.375 0.0 1 295 161 161 THR CA C 63.308 . 1 296 161 161 THR N N 125.219 . 1 297 162 162 PHE H H 8.616 0.016 1 298 162 162 PHE CA C 61.538 . 1 299 162 162 PHE N N 126.419 0.064 1 300 163 163 ASN H H 8.228 0.011 1 301 163 163 ASN CA C 52.991 . 1 302 163 163 ASN N N 111.300 0.047 1 303 164 164 GLU H H 8.991 0.009 1 304 164 164 GLU CA C 59.418 . 1 305 164 164 GLU N N 114.752 0.076 1 306 165 165 THR H H 8.799 . 1 307 165 165 THR N N 115.930 . 1 308 166 166 VAL H H 8.018 0.009 1 309 166 166 VAL N N 119.371 0.051 1 310 167 167 ALA H H 8.190 0.005 1 311 167 167 ALA CA C 51.098 . 1 312 167 167 ALA N N 128.488 0.069 1 313 168 168 LEU H H 9.194 0.034 1 314 168 168 LEU CA C 54.211 . 1 315 168 168 LEU N N 116.828 0.026 1 316 169 169 ARG H H 9.489 0.008 1 317 169 169 ARG CA C 54.993 . 1 318 169 169 ARG N N 124.579 0.032 1 319 170 170 VAL H H 8.959 0.009 1 320 170 170 VAL CA C 63.340 . 1 321 170 170 VAL N N 122.324 0.02 1 322 171 171 ASN H H 9.699 0.012 1 323 171 171 ASN CA C 51.459 . 1 324 171 171 ASN N N 121.854 0.012 1 325 172 172 TYR H H 9.718 0.007 1 326 172 172 TYR CA C 57.535 . 1 327 172 172 TYR N N 122.050 0.01 1 328 173 173 TYR H H 8.439 0.002 1 329 173 173 TYR CA C 56.249 . 1 330 173 173 TYR N N 127.837 0.034 1 331 174 174 LEU H H 7.520 0.009 1 332 174 174 LEU CA C 52.927 . 1 333 174 174 LEU N N 126.407 0.041 1 334 175 175 GLU H H 8.782 0.0 1 335 175 175 GLU CA C 55.274 . 1 336 175 175 GLU N N 124.396 0.004 1 337 194 194 ILE H H 8.765 0.0 1 338 194 194 ILE CA C 59.375 . 1 339 194 194 ILE N N 117.525 . 1 340 195 195 ARG H H 9.530 0.013 1 341 195 195 ARG CA C 55.249 . 1 342 195 195 ARG N N 126.295 0.055 1 343 196 196 ALA H H 8.646 0.038 1 344 196 196 ALA CA C 50.043 . 1 345 196 196 ALA N N 124.821 0.165 1 346 197 197 TYR H H 9.709 0.008 1 347 197 197 TYR CA C 56.256 . 1 348 197 197 TYR N N 117.645 0.034 1 349 198 198 LEU H H 8.319 0.004 1 350 198 198 LEU CA C 51.904 . 1 351 198 198 LEU N N 123.553 0.025 1 352 200 200 LEU H H 9.590 0.017 1 353 200 200 LEU CA C 53.432 . 1 354 200 200 LEU N N 126.847 0.087 1 355 201 201 THR H H 9.760 0.027 1 356 201 201 THR CA C 61.914 . 1 357 201 201 THR N N 122.436 0.032 1 358 202 202 LEU H H 8.491 0.018 1 359 202 202 LEU CA C 52.456 . 1 360 202 202 LEU N N 128.157 0.096 1 361 203 203 GLY H H 8.707 0.013 1 362 203 203 GLY CA C 47.689 . 1 363 203 203 GLY N N 111.894 0.072 1 364 204 204 ASN H H 9.586 0.012 1 365 204 204 ASN CA C 54.909 . 1 366 204 204 ASN N N 127.024 0.025 1 367 205 205 HIS H H 8.502 0.011 1 368 205 205 HIS CA C 55.967 . 1 369 205 205 HIS N N 121.198 0.039 1 370 206 206 SER H H 9.487 0.006 1 371 206 206 SER CA C 58.135 . 1 372 206 206 SER N N 120.521 0.116 1 373 207 207 VAL H H 8.768 0.06 1 374 207 207 VAL CA C 61.304 . 1 375 207 207 VAL N N 124.086 0.027 1 376 208 208 THR H H 10.121 0.018 1 377 208 208 THR CA C 59.415 . 1 378 208 208 THR N N 121.951 0.039 1 379 210 210 TYR H H 8.979 0.004 1 380 210 210 TYR CA C 57.329 . 1 381 210 210 TYR N N 118.422 0.017 1 382 211 211 THR H H 9.052 0.04 1 383 211 211 THR CA C 59.328 . 1 384 211 211 THR N N 111.418 0.047 1 385 238 238 GLY H H 8.298 0.01 1 386 238 238 GLY CA C 45.954 . 1 387 238 238 GLY N N 110.498 0.061 1 388 239 239 LEU H H 9.187 0.044 1 389 239 239 LEU CA C 55.190 . 1 390 239 239 LEU N N 117.861 0.13 1 391 240 240 PHE H H 8.251 0.0 1 392 240 240 PHE CA C 57.118 . 1 393 240 240 PHE N N 124.804 0.155 1 394 241 241 TYR H H 9.377 0.05 1 395 241 241 TYR CA C 56.905 . 1 396 241 241 TYR N N 130.105 0.132 1 397 242 242 GLY H H 8.714 0.005 1 398 242 242 GLY CA C 44.433 . 1 399 242 242 GLY N N 113.574 0.062 1 400 243 243 TYR H H 8.192 0.005 1 401 243 243 TYR CA C 58.479 . 1 402 243 243 TYR N N 118.580 0.044 1 403 244 244 ASP H H 6.553 0.009 1 404 244 244 ASP CA C 52.852 . 1 405 244 244 ASP N N 125.877 0.027 1 406 245 245 PHE H H 8.731 0.007 1 407 245 245 PHE CA C 60.661 . 1 408 245 245 PHE N N 121.042 0.066 1 409 250 250 SER H H 9.816 0.018 1 410 250 250 SER CA C 58.236 . 1 411 250 250 SER N N 119.431 0.021 1 412 251 251 VAL H H 8.975 0.005 1 413 251 251 VAL CA C 59.418 . 1 414 251 251 VAL N N 114.272 0.15 1 415 252 252 SER H H 9.456 0.015 1 416 252 252 SER CA C 57.535 . 1 417 252 252 SER N N 119.170 0.042 1 418 253 253 LEU H H 9.688 0.003 1 419 253 253 LEU CA C 54.905 . 1 420 253 253 LEU N N 121.479 0.012 1 421 254 254 GLU H H 9.268 0.026 1 422 254 254 GLU CA C 55.462 . 1 423 254 254 GLU N N 122.330 0.025 1 424 255 255 TYR H H 8.561 0.015 1 425 255 255 TYR CA C 57.113 . 1 426 255 255 TYR N N 123.537 0.032 1 427 274 274 GLY H H 8.955 0.006 1 428 274 274 GLY CA C 46.611 . 1 429 274 274 GLY N N 104.933 0.146 1 430 275 275 VAL H H 8.993 0.0 1 431 275 275 VAL CA C 59.672 . 1 432 275 275 VAL N N 120.381 0.002 1 433 276 276 GLY H H 9.182 0.011 1 434 276 276 GLY CA C 46.092 . 1 435 276 276 GLY N N 111.682 0.058 1 436 277 277 VAL H H 8.891 0.019 1 437 277 277 VAL CA C 60.200 . 1 438 277 277 VAL N N 115.893 0.193 1 439 278 278 ASN H H 9.087 0.034 1 440 278 278 ASN CA C 53.602 . 1 441 278 278 ASN N N 123.625 0.058 1 442 279 279 TYR H H 10.120 0.016 1 443 279 279 TYR CA C 57.302 . 1 444 279 279 TYR N N 126.573 0.077 1 445 280 280 SER H H 8.318 . 1 446 280 280 SER CA C 56.352 . 1 447 280 280 SER N N 123.736 . 1 448 281 281 PHE H H 8.865 0.017 1 449 281 281 PHE CA C 58.674 . 1 450 281 281 PHE N N 127.121 0.034 1 stop_ save_ save_assigned_chemical_shifts_2 _Saveframe_category assigned_chemical_shifts _Details ; Chemical shift list corresponding to 13C-detected experiments. List contains 15N, and 13C chemical shifts including side-chain 13C. ; loop_ _Experiment_label '3D (H)N(HH)NH RFDR 2ms' '3D (H)NHH RFDR 2ms' '2D 13C-13C DARR 200ms' '2D 13C-13C DARR 400ms' '2D 13C-13C DARR 150ms' '2D 13C-13C DARR 500ms' '3D (H)CANH' '3D (HCO)CA(CO)NH' '3D (HCA)CB(CA)NH' '3D (HCA)CBCA(CO)NH' '3D (H)CONH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 stop_ _Sample_conditions_label $sample_conditions_2 _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 8 8 HIS C C 174.144 0.175 1 2 8 8 HIS CA C 54.998 0.092 1 3 8 8 HIS CB C 31.763 0.156 1 4 8 8 HIS CG C 131.265 0.154 1 5 8 8 HIS CD2 C 120.988 0.119 1 6 8 8 HIS N N 118.404 0.264 1 7 9 9 PHE CA C 57.116 0.08 1 8 9 9 PHE CB C 43.362 0.105 1 9 9 9 PHE CG C 139.701 0.069 1 10 9 9 PHE N N 123.680 0.445 1 11 10 10 ASN C C 173.879 . 1 12 10 10 ASN CA C 54.186 0.17 1 13 10 10 ASN CB C 44.096 0.097 1 14 10 10 ASN CG C 178.500 . 1 15 10 10 ASN N N 117.511 0.216 1 16 11 11 ILE C C 175.451 0.114 1 17 11 11 ILE CA C 59.663 0.106 1 18 11 11 ILE CB C 43.476 0.077 1 19 11 11 ILE CG1 C 27.998 0.209 1 20 11 11 ILE CG2 C 18.897 0.124 1 21 11 11 ILE CD1 C 14.460 0.097 1 22 12 12 GLY C C 170.370 0.087 1 23 12 12 GLY CA C 47.105 0.124 1 24 12 12 GLY N N 109.727 0.251 1 25 13 13 ALA C C 176.089 0.138 1 26 13 13 ALA CA C 51.073 0.127 1 27 13 13 ALA CB C 24.120 0.079 1 28 13 13 ALA N N 116.544 0.347 1 29 14 14 MET CA C 55.078 0.055 1 30 14 14 MET CB C 37.752 0.286 1 31 14 14 MET CG C 32.660 0.127 1 32 14 14 MET CE C 17.072 0.1 1 33 15 15 TYR CA C 59.582 0.065 1 34 15 15 TYR CB C 42.930 0.145 1 35 15 15 TYR CG C 132.798 0.101 1 36 15 15 TYR N N 122.752 0.368 1 37 31 31 ALA C C 178.899 0.12 1 38 31 31 ALA CA C 51.820 0.079 1 39 31 31 ALA CB C 22.056 0.139 1 40 31 31 ALA N N 124.392 0.425 1 41 32 32 GLU CA C 52.410 0.109 1 42 32 32 GLU CB C 29.108 0.095 1 43 32 32 GLU CG C 32.404 0.027 1 44 33 33 PRO C C 175.844 0.067 1 45 33 33 PRO CA C 62.497 0.064 1 46 33 33 PRO CB C 33.603 0.22 1 47 33 33 PRO CG C 27.141 0.104 1 48 33 33 PRO CD C 49.464 0.071 1 49 33 33 PRO N N 141.111 0.245 1 50 34 34 SER C C 173.665 0.161 1 51 34 34 SER CA C 58.834 0.122 1 52 34 34 SER CB C 67.396 0.15 1 53 34 34 SER N N 110.293 0.23 1 54 35 35 VAL CA C 59.548 0.238 1 55 35 35 VAL CB C 36.169 0.148 1 56 35 35 VAL CG1 C 21.301 0.107 1 57 35 35 VAL N N 111.352 0.211 1 58 36 36 TYR CA C 57.059 0.139 1 59 36 36 TYR CB C 42.373 0.116 1 60 36 36 TYR CG C 130.696 0.082 1 61 36 36 TYR N N 118.563 0.267 1 62 37 37 PHE CA C 56.476 0.124 1 63 37 37 PHE CB C 45.307 0.06 1 64 37 37 PHE CG C 139.459 0.01 1 65 37 37 PHE N N 118.554 . 1 66 38 38 ASN C C 172.085 0.094 1 67 38 38 ASN CA C 53.131 0.093 1 68 38 38 ASN CB C 42.729 0.099 1 69 38 38 ASN N N 121.480 0.06 1 70 39 39 ALA C C 175.306 0.124 1 71 39 39 ALA CA C 51.079 0.08 1 72 39 39 ALA CB C 25.184 0.082 1 73 39 39 ALA N N 119.926 0.291 1 74 40 40 ALA C C 175.939 0.033 1 75 40 40 ALA CA C 51.262 0.16 1 76 40 40 ALA CB C 24.057 0.119 1 77 40 40 ALA N N 123.233 0.296 1 78 41 41 ASN C C 175.447 0.089 1 79 41 41 ASN CA C 53.253 0.168 1 80 41 41 ASN CB C 39.321 0.181 1 81 42 42 GLY C C 174.149 0.084 1 82 42 42 GLY CA C 45.409 0.096 1 83 42 42 GLY N N 116.748 0.129 1 84 43 43 PRO C C 176.409 0.108 1 85 43 43 PRO CA C 63.657 0.119 1 86 43 43 PRO CB C 32.469 0.075 1 87 43 43 PRO CG C 26.623 0.036 1 88 43 43 PRO CD C 51.190 0.052 1 89 43 43 PRO N N 137.228 . 1 90 44 44 TRP C C 177.622 0.069 1 91 44 44 TRP CA C 57.630 0.085 1 92 44 44 TRP CB C 33.430 0.111 1 93 44 44 TRP CG C 112.641 0.101 1 94 44 44 TRP CD2 C 131.133 0.069 1 95 44 44 TRP CZ3 C 121.896 0.094 1 96 45 45 ARG C C 175.007 0.137 1 97 45 45 ARG CA C 56.568 0.117 1 98 45 45 ARG CB C 34.876 0.087 1 99 45 45 ARG CG C 28.649 0.08 1 100 45 45 ARG CD C 44.038 0.11 1 101 45 45 ARG CZ C 159.581 0.057 1 102 45 45 ARG N N 121.757 . 1 103 46 46 ILE C C 173.574 0.13 1 104 46 46 ILE CA C 60.922 0.109 1 105 46 46 ILE CB C 42.331 0.076 1 106 46 46 ILE CG1 C 29.517 0.07 1 107 46 46 ILE CG2 C 19.089 0.06 1 108 46 46 ILE CD1 C 15.533 0.081 1 109 46 46 ILE N N 126.953 0.469 1 110 47 47 ALA C C 175.583 0.134 1 111 47 47 ALA CA C 51.725 0.128 1 112 47 47 ALA CB C 24.090 0.092 1 113 47 47 ALA N N 129.250 0.403 1 114 48 48 LEU C C 176.551 0.043 1 115 48 48 LEU CA C 54.338 0.091 1 116 48 48 LEU CB C 47.176 0.072 1 117 48 48 LEU CG C 28.921 0.07 1 118 48 48 LEU CD1 C 25.978 . 1 119 48 48 LEU N N 122.381 0.262 1 120 49 49 ALA C C 175.469 0.121 1 121 49 49 ALA CA C 52.291 0.091 1 122 49 49 ALA CB C 24.520 0.105 1 123 49 49 ALA N N 122.463 0.095 1 124 50 50 TYR CA C 60.067 0.041 1 125 50 50 TYR CB C 42.184 0.084 1 126 50 50 TYR CG C 129.073 0.141 1 127 50 50 TYR N N 118.271 0.079 1 128 51 51 TYR CA C 55.394 0.145 1 129 51 51 TYR CB C 43.409 0.063 1 130 51 51 TYR CG C 128.422 0.163 1 131 51 51 TYR N N 128.214 0.146 1 132 52 52 GLN CA C 54.910 . 1 133 52 52 GLN CB C 35.771 . 1 134 67 67 PHE CA C 56.328 0.052 1 135 67 67 PHE CB C 42.116 0.0 1 136 67 67 PHE CG C 139.114 0.052 1 137 67 67 PHE N N 114.055 0.352 1 138 68 68 ASP CA C 52.192 0.159 1 139 68 68 ASP CB C 42.787 . 1 140 69 69 ARG C C 174.450 0.214 1 141 69 69 ARG CA C 53.755 0.08 1 142 69 69 ARG CB C 36.482 0.119 1 143 69 69 ARG CG C 26.889 0.046 1 144 69 69 ARG CD C 44.810 0.09 1 145 69 69 ARG CZ C 159.360 0.435 1 146 69 69 ARG N N 118.320 . 1 147 70 70 PRO C C 176.035 . 1 148 70 70 PRO CA C 63.535 0.093 1 149 70 70 PRO CB C 33.794 0.1 1 150 70 70 PRO CG C 28.492 0.092 1 151 70 70 PRO CD C 50.827 0.127 1 152 70 70 PRO N N 139.695 0.183 1 153 71 71 GLU CA C 55.276 0.127 1 154 72 72 LEU C C 174.726 0.065 1 155 72 72 LEU CA C 54.662 0.065 1 156 72 72 LEU CB C 47.982 0.193 1 157 72 72 LEU CG C 28.431 0.094 1 158 72 72 LEU CD1 C 26.398 0.024 1 159 73 73 GLU CA C 55.864 0.128 1 160 73 73 GLU CG C 37.825 0.081 1 161 73 73 GLU N N 122.089 0.073 1 162 74 74 VAL C C 173.634 . 1 163 74 74 VAL CA C 61.046 0.12 1 164 74 74 VAL CB C 36.019 0.104 1 165 74 74 VAL CG1 C 22.100 0.062 1 166 75 75 HIS C C 172.716 0.179 1 167 75 75 HIS CA C 54.586 0.095 1 168 75 75 HIS CB C 32.578 0.17 1 169 75 75 HIS CG C 130.902 0.168 1 170 75 75 HIS CD2 C 122.136 0.129 1 171 75 75 HIS CE1 C 135.924 0.137 1 172 75 75 HIS N N 125.234 0.247 1 173 75 75 HIS ND1 N 178.244 0.247 1 174 75 75 HIS NE2 N 178.370 . 1 175 76 76 TYR CA C 57.031 0.228 1 176 76 76 TYR CB C 42.542 0.194 1 177 76 76 TYR CG C 129.788 . 1 178 76 76 TYR N N 125.748 0.822 1 179 77 77 GLN C C 173.787 0.05 1 180 77 77 GLN CA C 54.089 0.075 1 181 77 77 GLN CB C 28.896 0.217 1 182 77 77 GLN CG C 33.498 0.096 1 183 77 77 GLN CD C 179.656 0.014 1 184 77 77 GLN N N 129.134 0.213 1 185 78 78 PHE CA C 62.485 0.061 1 186 78 78 PHE CB C 41.225 0.059 1 187 78 78 PHE CG C 140.427 0.157 1 188 78 78 PHE N N 125.826 0.059 1 189 85 85 SER CA C 58.004 0.147 1 190 85 85 SER CB C 66.738 0.098 1 191 86 86 PHE CA C 58.656 0.136 1 192 86 86 PHE CB C 45.017 0.051 1 193 86 86 PHE CG C 139.320 0.134 1 194 86 86 PHE CE1 C 129.913 0.048 1 195 86 86 PHE CE2 C 129.913 0.048 1 196 86 86 PHE N N 121.070 0.101 1 197 87 87 GLY C C 170.194 0.133 1 198 87 87 GLY CA C 45.422 0.105 1 199 87 87 GLY N N 117.857 . 1 200 88 88 LEU C C 174.155 0.085 1 201 88 88 LEU CA C 54.679 0.137 1 202 88 88 LEU CB C 49.473 0.079 1 203 88 88 LEU CG C 27.609 0.078 1 204 88 88 LEU CD1 C 24.086 0.064 1 205 88 88 LEU N N 116.788 0.146 1 206 89 89 THR C C 174.559 0.126 1 207 89 89 THR CA C 62.265 0.071 1 208 89 89 THR CB C 71.379 0.067 1 209 89 89 THR CG2 C 22.697 0.149 1 210 89 89 THR N N 121.916 0.177 1 211 90 90 GLY C C 172.949 0.107 1 212 90 90 GLY CA C 44.661 0.111 1 213 90 90 GLY N N 113.158 0.044 1 214 91 91 GLY C C 170.361 0.091 1 215 91 91 GLY CA C 46.491 0.136 1 216 91 91 GLY N N 109.244 0.235 1 217 92 92 PHE C C 173.190 0.006 1 218 92 92 PHE CA C 57.247 0.074 1 219 92 92 PHE CB C 44.434 0.136 1 220 92 92 PHE CG C 138.569 0.112 1 221 92 92 PHE N N 120.502 0.161 1 222 93 93 ARG C C 175.133 0.165 1 223 93 93 ARG CA C 54.505 0.095 1 224 93 93 ARG CB C 37.322 0.101 1 225 93 93 ARG CG C 26.552 0.004 1 226 93 93 ARG CD C 44.115 0.105 1 227 93 93 ARG CZ C 159.214 0.038 1 228 93 93 ARG N N 123.133 0.314 1 229 94 94 ASN N N 118.062 . 1 230 95 95 TYR CA C 56.913 0.134 1 231 95 95 TYR CB C 39.136 0.06 1 232 95 95 TYR CG C 133.594 0.112 1 233 95 95 TYR N N 122.822 0.053 1 234 96 96 GLY C C 172.045 0.066 1 235 96 96 GLY CA C 46.062 0.095 1 236 96 96 GLY N N 112.291 0.258 1 237 97 97 TYR CA C 59.470 0.112 1 238 97 97 TYR CB C 42.455 0.105 1 239 97 97 TYR CG C 130.898 0.138 1 240 97 97 TYR N N 122.205 0.173 1 241 106 106 ASP CA C 56.317 0.208 1 242 106 106 ASP CB C 42.643 0.126 1 243 106 106 ASP CG C 180.426 0.165 1 244 107 107 THR C C 174.515 0.142 1 245 107 107 THR CA C 60.149 0.19 1 246 107 107 THR CB C 73.594 0.09 1 247 107 107 THR CG2 C 22.374 0.085 1 248 108 108 ALA C C 175.771 0.207 1 249 108 108 ALA CA C 52.187 0.167 1 250 108 108 ALA CB C 24.206 0.115 1 251 108 108 ALA N N 120.413 0.28 1 252 109 109 ASN C C 171.965 0.139 1 253 109 109 ASN CA C 54.405 0.05 1 254 109 109 ASN CB C 42.669 0.14 1 255 109 109 ASN N N 121.072 . 1 256 110 110 MET C C 175.708 0.041 1 257 110 110 MET CA C 53.531 0.101 1 258 110 110 MET CB C 37.357 0.148 1 259 110 110 MET CG C 31.379 0.065 1 260 110 110 MET CE C 14.439 0.069 1 261 110 110 MET N N 125.860 0.051 1 262 111 111 GLN CA C 56.869 0.092 1 263 111 111 GLN CB C 30.889 0.003 1 264 111 111 GLN CG C 36.838 . 1 265 112 112 ARG C C 175.048 . 1 266 112 112 ARG CA C 54.842 0.095 1 267 112 112 ARG CB C 37.055 0.075 1 268 112 112 ARG CG C 26.991 0.024 1 269 112 112 ARG CD C 44.764 0.034 1 270 112 112 ARG CZ C 159.766 . 1 271 113 113 TRP C C 175.510 0.046 1 272 113 113 TRP CA C 56.156 0.069 1 273 113 113 TRP CB C 32.222 0.071 1 274 113 113 TRP CG C 112.196 0.11 1 275 113 113 TRP CD2 C 130.165 0.101 1 276 113 113 TRP CZ3 C 121.528 0.116 1 277 113 113 TRP N N 132.467 . 1 278 114 114 LYS CA C 55.310 0.143 1 279 114 114 LYS CB C 40.266 0.056 1 280 114 114 LYS CG C 25.922 0.039 1 281 114 114 LYS CD C 32.310 0.041 1 282 114 114 LYS CE C 42.486 0.08 1 283 115 115 ILE C C 174.835 0.215 1 284 115 115 ILE CA C 59.808 0.216 1 285 115 115 ILE CB C 42.383 0.087 1 286 115 115 ILE CG1 C 29.506 0.073 1 287 115 115 ILE CG2 C 18.417 0.129 1 288 115 115 ILE CD1 C 14.592 0.053 1 289 115 115 ILE N N 123.955 0.128 1 290 116 116 ALA C C 176.798 0.109 1 291 116 116 ALA CA C 50.437 0.067 1 292 116 116 ALA CB C 24.668 0.111 1 293 116 116 ALA N N 125.764 0.647 1 294 117 117 PRO C C 176.394 0.134 1 295 117 117 PRO CA C 62.831 0.06 1 296 117 117 PRO CB C 34.767 0.108 1 297 117 117 PRO CG C 28.246 0.035 1 298 117 117 PRO CD C 51.342 0.094 1 299 117 117 PRO N N 143.542 0.047 1 300 118 118 ASP C C 173.926 0.104 1 301 118 118 ASP CA C 54.050 0.063 1 302 118 118 ASP CB C 45.175 0.152 1 303 118 118 ASP CG C 180.788 0.138 1 304 118 118 ASP N N 116.662 0.198 1 305 119 119 TRP C C 175.382 0.068 1 306 119 119 TRP CA C 57.542 0.111 1 307 119 119 TRP CB C 33.712 0.093 1 308 119 119 TRP CG C 112.923 0.029 1 309 119 119 TRP CD1 C 124.867 0.069 1 310 119 119 TRP N N 114.813 . 1 311 120 120 ASP CA C 55.293 0.101 1 312 120 120 ASP CB C 44.372 0.147 1 313 121 121 VAL CA C 61.309 0.067 1 314 121 121 VAL CB C 36.200 0.075 1 315 122 122 LYS CA C 58.824 0.037 1 316 122 122 LYS CB C 34.785 0.093 1 317 122 122 LYS CG C 25.995 0.057 1 318 122 122 LYS CD C 30.158 0.066 1 319 122 122 LYS CE C 42.833 0.036 1 320 123 123 LEU C C 177.622 0.123 1 321 123 123 LEU CA C 56.374 0.078 1 322 123 123 LEU CB C 42.267 0.083 1 323 123 123 LEU CG C 26.861 0.059 1 324 123 123 LEU CD1 C 21.174 0.069 1 325 123 123 LEU N N 124.874 0.151 1 326 124 124 THR C C 172.874 0.143 1 327 124 124 THR CA C 59.745 0.143 1 328 124 124 THR CB C 72.270 0.153 1 329 124 124 THR CG2 C 22.556 0.15 1 330 124 124 THR N N 109.059 0.471 1 331 125 125 ASP CA C 58.081 0.114 1 332 125 125 ASP CB C 41.184 0.146 1 333 125 125 ASP CG C 180.079 0.057 1 334 126 126 ASP CA C 54.364 . 1 335 126 126 ASP CB C 44.114 . 1 336 127 127 LEU C C 175.167 0.109 1 337 127 127 LEU CA C 54.401 0.082 1 338 127 127 LEU CB C 46.711 0.075 1 339 127 127 LEU CG C 27.864 0.066 1 340 127 127 LEU CD1 C 25.141 0.165 1 341 128 128 ARG C C 174.652 . 1 342 128 128 ARG CA C 54.882 0.056 1 343 128 128 ARG CB C 34.773 0.183 1 344 128 128 ARG CZ C 159.795 . 1 345 129 129 PHE C C 173.788 . 1 346 129 129 PHE CA C 54.599 0.101 1 347 129 129 PHE CB C 42.388 0.023 1 348 129 129 PHE CG C 139.309 0.053 1 349 129 129 PHE N N 121.568 0.269 1 350 130 130 ASN C C 173.981 0.165 1 351 130 130 ASN CA C 51.172 0.08 1 352 130 130 ASN CB C 42.575 0.115 1 353 131 131 GLY C C 169.120 0.134 1 354 131 131 GLY CA C 45.771 0.162 1 355 132 132 TRP C C 175.163 0.043 1 356 132 132 TRP CA C 55.054 0.064 1 357 132 132 TRP CB C 32.142 0.13 1 358 132 132 TRP CG C 110.770 0.089 1 359 132 132 TRP CD2 C 130.180 0.028 1 360 132 132 TRP CE3 C 120.578 0.151 1 361 132 132 TRP CZ3 C 121.412 0.116 1 362 132 132 TRP N N 113.331 . 1 363 133 133 LEU C C 173.558 0.071 1 364 133 133 LEU CA C 55.372 0.021 1 365 133 133 LEU CB C 45.977 0.092 1 366 133 133 LEU CG C 28.414 0.089 1 367 133 133 LEU CD1 C 26.380 0.01 2 368 133 133 LEU CD2 C 26.583 0.111 2 369 133 133 LEU N N 124.161 . 1 370 134 134 SER CA C 57.076 0.119 1 371 134 134 SER CB C 67.626 0.163 1 372 134 134 SER N N 119.105 . 1 373 135 135 MET CA C 54.340 0.152 1 374 135 135 MET CG C 33.288 0.171 1 375 135 135 MET CE C 17.211 . 1 376 136 136 TYR CA C 54.657 0.093 1 377 136 136 TYR CB C 42.379 0.016 1 378 136 136 TYR CG C 130.768 0.047 1 379 136 136 TYR N N 119.116 0.403 1 380 137 137 LYS CA C 53.081 0.123 1 381 137 137 LYS CB C 35.697 0.067 1 382 137 137 LYS CG C 24.581 0.078 1 383 137 137 LYS CD C 29.743 . 1 384 137 137 LYS CE C 42.430 0.056 1 385 138 138 PHE CA C 57.037 0.048 1 386 138 138 PHE CB C 43.010 0.043 1 387 138 138 PHE CG C 141.859 0.117 1 388 138 138 PHE N N 124.376 0.079 1 389 139 139 ALA C C 175.477 0.148 1 390 139 139 ALA CA C 52.340 0.188 1 391 139 139 ALA CB C 24.250 0.096 1 392 139 139 ALA N N 122.472 0.108 1 393 140 140 ASN C C 172.605 0.126 1 394 140 140 ASN CA C 57.562 0.134 1 395 140 140 ASN CB C 39.180 0.087 1 396 140 140 ASN CG C 179.155 0.083 1 397 140 140 ASN N N 111.346 0.302 1 398 141 141 ASP C C 177.664 0.102 1 399 141 141 ASP CA C 56.226 0.159 1 400 141 141 ASP CB C 39.528 0.209 1 401 142 142 LEU C C 181.344 0.138 1 402 142 142 LEU CA C 58.050 0.084 1 403 142 142 LEU CB C 40.533 0.054 1 404 142 142 LEU CG C 27.422 0.057 1 405 142 142 LEU CD1 C 26.246 0.097 2 406 142 142 LEU CD2 C 23.548 0.078 2 407 142 142 LEU N N 116.424 0.459 1 408 143 143 ASN C C 177.101 0.144 1 409 143 143 ASN CA C 55.730 0.084 1 410 143 143 ASN CB C 37.508 0.109 1 411 143 143 ASN N N 115.754 0.231 1 412 144 144 THR C C 175.196 0.093 1 413 144 144 THR CA C 65.722 0.068 1 414 144 144 THR CB C 69.243 0.075 1 415 144 144 THR CG2 C 23.572 0.098 1 416 144 144 THR N N 116.172 0.214 1 417 145 145 THR C C 177.402 0.203 1 418 145 145 THR CA C 62.889 0.088 1 419 145 145 THR CB C 69.869 0.163 1 420 145 145 THR CG2 C 22.838 0.176 1 421 145 145 THR N N 109.986 0.231 1 422 146 146 GLY C C 174.118 0.214 1 423 146 146 GLY CA C 46.179 0.101 1 424 146 146 GLY N N 108.629 0.457 1 425 147 147 TYR CA C 58.401 0.097 1 426 147 147 TYR CB C 39.349 0.147 1 427 147 147 TYR CG C 130.745 0.086 1 428 147 147 TYR N N 120.466 0.105 1 429 148 148 ALA C C 179.016 0.085 1 430 148 148 ALA CA C 51.362 0.115 1 431 148 148 ALA CB C 18.389 0.112 1 432 148 148 ALA N N 122.945 0.567 1 433 149 149 ASP C C 176.721 0.134 1 434 149 149 ASP CA C 56.890 0.112 1 435 149 149 ASP CB C 42.220 0.191 1 436 149 149 ASP CG C 180.834 0.118 1 437 149 149 ASP N N 115.774 0.354 1 438 150 150 THR C C 172.763 0.125 1 439 150 150 THR CA C 62.474 0.107 1 440 150 150 THR CB C 71.420 0.098 1 441 150 150 THR CG2 C 23.576 0.169 1 442 150 150 THR N N 118.085 0.2 1 443 151 151 ARG C C 174.376 0.094 1 444 151 151 ARG CA C 55.037 0.107 1 445 151 151 ARG CB C 32.080 0.2 1 446 151 151 ARG CG C 26.737 0.11 1 447 151 151 ARG CD C 44.040 0.139 1 448 151 151 ARG CZ C 159.736 0.008 1 449 151 151 ARG N N 124.033 . 1 450 152 152 VAL C C 173.189 . 1 451 152 152 VAL CA C 59.850 0.171 1 452 152 152 VAL CB C 35.820 0.192 1 453 153 153 GLU C C 173.561 0.082 1 454 153 153 GLU CA C 54.057 0.148 1 455 153 153 GLU CB C 36.297 0.224 1 456 153 153 GLU CG C 36.923 0.093 1 457 153 153 GLU CD C 183.768 0.045 1 458 153 153 GLU N N 127.797 . 1 459 154 154 THR C C 169.317 0.118 1 460 154 154 THR CA C 60.055 0.097 1 461 154 154 THR CB C 70.106 0.104 1 462 154 154 THR CG2 C 19.090 0.155 1 463 154 154 THR N N 122.217 0.206 1 464 155 155 GLU C C 176.169 0.228 1 465 155 155 GLU CA C 56.159 0.12 1 466 155 155 GLU CB C 31.316 0.113 1 467 155 155 GLU CG C 37.020 0.133 1 468 155 155 GLU CD C 182.221 0.168 1 469 155 155 GLU N N 123.606 0.427 1 470 156 156 THR C C 171.799 0.094 1 471 156 156 THR CA C 60.125 0.099 1 472 156 156 THR CB C 70.830 0.161 1 473 156 156 THR CG2 C 20.650 0.106 1 474 156 156 THR N N 123.494 . 1 475 157 157 GLY C C 172.063 0.108 1 476 157 157 GLY CA C 48.051 0.096 1 477 157 157 GLY N N 113.547 0.142 1 478 158 158 LEU C C 175.952 0.118 1 479 158 158 LEU CA C 52.933 0.125 1 480 158 158 LEU CB C 46.853 0.134 1 481 158 158 LEU CG C 27.951 0.08 1 482 158 158 LEU CD1 C 24.326 0.09 1 483 158 158 LEU N N 117.779 0.394 1 484 159 159 GLN C C 174.788 0.124 1 485 159 159 GLN CA C 54.232 0.105 1 486 159 159 GLN CB C 33.370 0.145 1 487 160 160 TYR C C 174.472 . 1 488 160 160 TYR CA C 56.643 0.059 1 489 160 160 TYR CB C 42.428 0.111 1 490 160 160 TYR CG C 128.863 0.123 1 491 160 160 TYR CE1 C 118.273 0.095 1 492 160 160 TYR CE2 C 118.273 0.095 1 493 160 160 TYR N N 131.117 0.134 1 494 161 161 THR C C 174.113 0.082 1 495 161 161 THR CA C 63.238 0.12 1 496 161 161 THR CB C 70.091 0.082 1 497 161 161 THR CG2 C 22.156 0.081 1 498 161 161 THR N N 125.224 0.394 1 499 162 162 PHE C C 176.248 0.161 1 500 162 162 PHE CA C 61.400 0.076 1 501 162 162 PHE CB C 39.550 0.229 1 502 162 162 PHE CG C 140.971 0.128 1 503 162 162 PHE N N 126.310 0.38 1 504 163 163 ASN C C 173.808 0.064 1 505 163 163 ASN CA C 52.753 0.094 1 506 163 163 ASN CB C 39.376 0.157 1 507 163 163 ASN N N 110.824 0.327 1 508 164 164 GLU C C 176.583 0.141 1 509 164 164 GLU CA C 59.342 0.101 1 510 164 164 GLU CB C 29.824 0.115 1 511 164 164 GLU CG C 36.984 0.13 1 512 164 164 GLU N N 114.477 0.319 1 513 165 165 THR C C 173.962 0.084 1 514 165 165 THR CA C 64.572 0.099 1 515 165 165 THR CB C 70.362 0.122 1 516 165 165 THR CG2 C 22.800 0.071 1 517 165 165 THR N N 115.757 0.482 1 518 166 166 VAL C C 173.898 0.146 1 519 166 166 VAL CA C 63.130 0.093 1 520 166 166 VAL CB C 35.392 0.14 1 521 166 166 VAL CG1 C 21.227 0.12 1 522 166 166 VAL N N 120.180 0.393 1 523 167 167 ALA C C 172.844 0.117 1 524 167 167 ALA CA C 50.999 0.092 1 525 167 167 ALA CB C 23.457 0.107 1 526 167 167 ALA N N 128.306 0.144 1 527 168 168 LEU C C 175.622 0.042 1 528 168 168 LEU CA C 54.209 0.101 1 529 168 168 LEU CB C 48.282 0.11 1 530 168 168 LEU CG C 28.700 0.072 1 531 168 168 LEU CD1 C 23.955 0.091 2 532 168 168 LEU CD2 C 27.706 0.204 2 533 168 168 LEU N N 116.690 0.339 1 534 169 169 ARG C C 175.719 0.096 1 535 169 169 ARG CA C 54.867 0.094 1 536 169 169 ARG CB C 34.738 0.105 1 537 169 169 ARG CG C 27.756 0.12 1 538 169 169 ARG CD C 44.233 0.069 1 539 169 169 ARG CZ C 159.667 0.097 1 540 169 169 ARG N N 125.004 0.279 1 541 170 170 VAL C C 172.941 0.084 1 542 170 170 VAL CA C 63.148 0.069 1 543 170 170 VAL CB C 34.697 0.072 1 544 170 170 VAL CG1 C 21.920 0.091 1 545 170 170 VAL N N 122.102 0.183 1 546 171 171 ASN C C 175.204 . 1 547 171 171 ASN CA C 51.217 0.058 1 548 171 171 ASN CB C 43.029 0.185 1 549 171 171 ASN N N 121.296 0.154 1 550 172 172 TYR CA C 57.426 0.148 1 551 172 172 TYR CB C 42.073 0.216 1 552 172 172 TYR N N 121.857 . 1 553 173 173 TYR C C 172.018 0.081 1 554 173 173 TYR CA C 55.806 0.137 1 555 173 173 TYR CB C 42.710 0.163 1 556 173 173 TYR CD1 C 132.878 . 1 557 173 173 TYR CD2 C 132.878 . 1 558 174 174 LEU C C 173.916 0.104 1 559 174 174 LEU CA C 52.662 0.1 1 560 174 174 LEU CB C 46.118 0.099 1 561 174 174 LEU CG C 28.473 0.055 1 562 174 174 LEU CD1 C 24.199 0.049 1 563 174 174 LEU N N 126.203 0.24 1 564 194 194 ILE CA C 59.348 0.155 1 565 194 194 ILE CB C 40.365 0.109 1 566 194 194 ILE CG1 C 27.593 0.079 1 567 194 194 ILE CG2 C 17.936 0.077 1 568 194 194 ILE CD1 C 13.343 0.08 1 569 195 195 ARG C C 173.457 0.095 1 570 195 195 ARG CA C 55.101 0.073 1 571 195 195 ARG CB C 33.996 0.08 1 572 195 195 ARG CG C 28.617 0.064 1 573 195 195 ARG CD C 44.829 0.08 1 574 195 195 ARG CZ C 159.720 . 1 575 196 196 ALA C C 175.489 0.139 1 576 196 196 ALA CA C 49.885 0.093 1 577 196 196 ALA CB C 22.196 0.087 1 578 196 196 ALA N N 124.169 0.361 1 579 197 197 TYR C C 174.701 0.15 1 580 197 197 TYR CA C 56.171 0.069 1 581 197 197 TYR CB C 43.341 0.103 1 582 197 197 TYR CG C 129.016 0.082 1 583 197 197 TYR CE1 C 119.609 0.153 1 584 197 197 TYR CE2 C 119.609 0.153 1 585 197 197 TYR N N 117.428 0.165 1 586 198 198 LEU C C 171.113 0.084 1 587 198 198 LEU CA C 51.718 0.08 1 588 198 198 LEU CB C 45.278 0.081 1 589 198 198 LEU CG C 27.939 0.069 1 590 198 198 LEU CD1 C 26.096 0.197 1 591 198 198 LEU N N 123.388 0.162 1 592 199 199 PRO C C 177.551 0.105 1 593 199 199 PRO CA C 64.538 0.09 1 594 199 199 PRO CB C 32.445 0.068 1 595 199 199 PRO CG C 28.467 0.064 1 596 199 199 PRO CD C 49.832 0.062 1 597 199 199 PRO N N 134.465 0.41 1 598 200 200 LEU C C 179.143 0.092 1 599 200 200 LEU CA C 53.277 0.072 1 600 200 200 LEU CB C 43.973 0.138 1 601 200 200 LEU CG C 26.733 0.067 1 602 200 200 LEU N N 126.143 0.563 1 603 201 201 THR C C 174.021 0.075 1 604 201 201 THR CA C 61.943 0.089 1 605 201 201 THR CB C 70.242 0.078 1 606 201 201 THR CG2 C 21.991 0.057 1 607 201 201 THR N N 122.151 0.152 1 608 202 202 LEU C C 176.405 0.089 1 609 202 202 LEU CA C 52.375 0.067 1 610 202 202 LEU CB C 43.465 0.117 1 611 202 202 LEU CG C 26.844 0.075 1 612 202 202 LEU CD1 C 25.339 0.062 1 613 202 202 LEU N N 127.745 0.272 1 614 203 203 GLY C C 176.036 0.215 1 615 203 203 GLY CA C 47.591 0.081 1 616 203 203 GLY N N 111.900 0.105 1 617 204 204 ASN C C 174.432 . 1 618 204 204 ASN CA C 54.746 0.105 1 619 204 204 ASN CB C 39.282 0.102 1 620 204 204 ASN N N 126.158 0.206 1 621 205 205 HIS C C 176.140 0.164 1 622 205 205 HIS CA C 55.828 0.072 1 623 205 205 HIS CB C 33.321 0.107 1 624 205 205 HIS CG C 137.334 0.124 1 625 205 205 HIS CD2 C 120.814 0.131 1 626 205 205 HIS CE1 C 137.723 0.272 1 627 205 205 HIS N N 121.348 0.399 1 628 205 205 HIS ND1 N 166.717 0.323 1 629 206 206 SER C C 173.107 0.029 1 630 206 206 SER CA C 57.812 0.101 1 631 206 206 SER CB C 64.962 0.084 1 632 206 206 SER N N 121.059 0.338 1 633 207 207 VAL CA C 61.308 0.074 1 634 207 207 VAL CB C 35.868 0.077 1 635 207 207 VAL N N 123.804 . 1 636 208 208 THR C C 173.576 0.089 1 637 208 208 THR CA C 59.431 0.103 1 638 208 208 THR CB C 71.373 0.1 1 639 208 208 THR CG2 C 23.911 0.084 1 640 208 208 THR N N 121.679 0.14 1 641 209 209 PRO C C 175.955 0.084 1 642 209 209 PRO CA C 62.405 0.133 1 643 209 209 PRO CB C 33.174 0.131 1 644 209 209 PRO CG C 28.284 0.091 1 645 209 209 PRO CD C 51.179 0.052 1 646 209 209 PRO N N 141.204 0.192 1 647 210 210 TYR CA C 57.646 0.41 1 648 210 210 TYR CB C 42.673 0.166 1 649 210 210 TYR CG C 130.734 0.051 1 650 210 210 TYR N N 118.571 0.303 1 651 211 211 THR CA C 59.393 0.118 1 652 211 211 THR CB C 71.336 0.146 1 653 211 211 THR CG2 C 19.649 0.163 1 654 211 211 THR N N 111.777 0.06 1 655 237 237 VAL CA C 60.601 0.133 1 656 238 238 GLY C C 170.511 0.002 1 657 238 238 GLY CA C 46.122 0.008 1 658 238 238 GLY N N 110.004 0.746 1 659 239 239 LEU C C 174.264 0.17 1 660 239 239 LEU CA C 55.125 0.051 1 661 239 239 LEU CB C 47.107 0.069 1 662 239 239 LEU CG C 27.838 0.055 1 663 239 239 LEU CD1 C 26.725 0.066 1 664 240 240 PHE CA C 57.101 0.134 1 665 240 240 PHE CB C 42.627 . 1 666 240 240 PHE CG C 140.005 0.052 1 667 240 240 PHE N N 123.519 . 1 668 241 241 TYR CA C 56.784 0.044 1 669 241 241 TYR CB C 43.193 0.031 1 670 241 241 TYR CG C 128.367 0.214 1 671 241 241 TYR N N 130.400 0.242 1 672 242 242 GLY C C 170.863 0.088 1 673 242 242 GLY CA C 44.482 0.14 1 674 242 242 GLY N N 113.671 0.255 1 675 243 243 TYR CA C 58.266 0.108 1 676 243 243 TYR CB C 42.488 0.093 1 677 243 243 TYR CG C 130.771 0.075 1 678 243 243 TYR CE1 C 117.783 0.08 1 679 243 243 TYR CE2 C 117.783 0.08 1 680 243 243 TYR N N 118.526 0.233 1 681 244 244 ASP CA C 52.770 0.248 1 682 244 244 ASP CB C 42.859 0.139 1 683 245 245 PHE CA C 60.541 0.051 1 684 245 245 PHE CB C 39.228 0.075 1 685 245 245 PHE CG C 142.322 0.141 1 686 245 245 PHE CE1 C 131.577 0.14 1 687 245 245 PHE CE2 C 131.577 0.14 1 688 245 245 PHE N N 120.810 0.132 1 689 249 249 LEU C C 175.752 0.243 1 690 249 249 LEU CA C 55.178 0.016 1 691 249 249 LEU CB C 45.136 0.127 1 692 249 249 LEU CG C 28.058 0.002 1 693 249 249 LEU CD1 C 26.660 . 1 694 250 250 SER C C 173.035 0.157 1 695 250 250 SER CA C 57.269 0.314 1 696 250 250 SER CB C 68.158 0.48 1 697 251 251 VAL C C 175.345 0.166 1 698 251 251 VAL CA C 59.227 0.053 1 699 251 251 VAL CB C 37.191 0.087 1 700 251 251 VAL CG1 C 20.154 . 1 701 251 251 VAL N N 113.974 0.391 1 702 252 252 SER C C 172.875 0.129 1 703 252 252 SER CA C 57.093 0.163 1 704 252 252 SER CB C 67.671 0.294 1 705 252 252 SER N N 119.401 0.239 1 706 253 253 LEU C C 175.713 0.088 1 707 253 253 LEU CA C 54.556 0.16 1 708 253 253 LEU CB C 47.617 0.203 1 709 253 253 LEU CG C 28.540 0.117 1 710 253 253 LEU CD1 C 25.379 0.057 2 711 253 253 LEU CD2 C 27.090 . 2 712 253 253 LEU N N 121.373 0.217 1 713 272 272 TYR C C 172.085 0.129 1 714 272 272 TYR CB C 42.026 0.058 1 715 273 273 ALA C C 175.534 0.149 1 716 273 273 ALA CA C 51.430 0.11 1 717 273 273 ALA CB C 24.185 0.154 1 718 273 273 ALA N N 127.632 0.101 1 719 274 274 GLY C C 172.772 0.086 1 720 274 274 GLY CA C 46.443 0.168 1 721 274 274 GLY N N 105.314 0.327 1 722 275 275 VAL C C 173.528 . 1 723 275 275 VAL CA C 59.699 0.098 1 724 275 275 VAL CB C 36.094 0.079 1 725 275 275 VAL CG1 C 21.893 0.148 1 726 275 275 VAL N N 119.266 0.016 1 727 276 276 GLY C C 171.990 0.064 1 728 276 276 GLY CA C 46.144 0.115 1 729 276 276 GLY N N 111.759 0.14 1 730 277 277 VAL CA C 60.033 0.063 1 731 277 277 VAL CB C 36.286 0.066 1 732 278 278 ASN C C 172.954 . 1 733 278 278 ASN CA C 53.385 0.115 1 734 278 278 ASN CB C 44.925 0.177 1 735 278 278 ASN CG C 178.105 . 1 736 279 279 TYR CA C 57.010 0.206 1 737 279 279 TYR CB C 42.201 0.022 1 738 280 280 SER C C 173.890 . 1 739 280 280 SER CA C 56.492 0.127 1 740 280 280 SER CB C 66.275 0.094 1 741 280 280 SER N N 123.984 0.478 1 742 281 281 PHE CA C 58.571 0.162 1 743 281 281 PHE CG C 141.025 0.097 1 744 281 281 PHE N N 127.445 . 1 stop_ save_ save_assigned_chemical_shifts_3 _Saveframe_category assigned_chemical_shifts _Details ; Shift list corresponding to the shifts found doing a back-bone walk. List includes H, N, CA, CB and CO chemical shifts. As indicated, the sample used was deuterated and back-exchanged. Therefore an isotope shift is present compared to the shifts in shift list 2. This isotope shift is most pronounced in the CB chemical shifts. ; loop_ _Experiment_label '3D (H)N(HH)NH RFDR 2ms' '3D (H)NHH RFDR 2ms' '2D 13C-13C DARR 200ms' '2D 13C-13C DARR 400ms' '2D 13C-13C DARR 150ms' '2D 13C-13C DARR 500ms' '3D (H)CANH' '3D (HCO)CA(CO)NH' '3D (HCA)CB(CA)NH' '3D (HCA)CBCA(CO)NH' '3D (H)CONH' '3D (H)CO(CA)NH' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 $sample_6 $sample_7 $sample_8 stop_ _Sample_conditions_label $sample_conditions_3 _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 8 8 HIS H H 8.790 . 1 2 8 8 HIS C C 174.505 . 1 3 8 8 HIS CA C 55.008 0.197 1 4 8 8 HIS N N 118.559 0.05 1 5 9 9 PHE H H 9.295 0.033 1 6 9 9 PHE C C 174.384 0.067 1 7 9 9 PHE CA C 57.316 0.081 1 8 9 9 PHE CB C 43.018 . 1 9 9 9 PHE N N 123.478 0.106 1 10 10 10 ASN H H 8.687 0.025 1 11 10 10 ASN HD21 H 6.706 0.004 1 12 10 10 ASN C C 173.704 . 1 13 10 10 ASN CA C 54.235 0.104 1 14 10 10 ASN CB C 43.787 0.081 1 15 10 10 ASN CG C 178.495 . 1 16 10 10 ASN N N 116.655 0.174 1 17 10 10 ASN ND2 N 115.800 0.017 1 18 11 11 ILE H H 9.457 0.003 1 19 11 11 ILE C C 175.427 . 1 20 11 11 ILE CA C 59.448 0.246 1 21 11 11 ILE CB C 43.002 0.224 1 22 11 11 ILE N N 116.613 0.011 1 23 12 12 GLY H H 7.830 0.028 1 24 12 12 GLY C C 170.440 0.068 1 25 12 12 GLY CA C 46.932 0.071 1 26 12 12 GLY N N 110.642 0.344 1 27 13 13 ALA H H 8.562 0.082 1 28 13 13 ALA C C 175.962 0.103 1 29 13 13 ALA CA C 51.082 0.068 1 30 13 13 ALA CB C 23.732 0.076 1 31 13 13 ALA N N 116.639 0.184 1 32 14 14 MET H H 9.389 0.028 1 33 14 14 MET CA C 55.050 0.039 1 34 14 14 MET CB C 37.344 . 1 35 14 14 MET N N 120.008 0.324 1 36 15 15 TYR H H 9.297 0.028 1 37 15 15 TYR CA C 59.541 0.064 1 38 15 15 TYR N N 122.415 0.271 1 39 16 16 GLU H H 7.482 0.017 1 40 16 16 GLU CA C 54.236 . 1 41 16 16 GLU N N 126.092 0.066 1 42 31 31 ALA C C 178.968 . 1 43 31 31 ALA CA C 51.816 . 1 44 32 32 GLU H H 8.759 0.023 1 45 32 32 GLU CA C 52.419 0.001 1 46 32 32 GLU N N 121.470 0.061 1 47 33 33 PRO C C 176.010 . 1 48 33 33 PRO CA C 62.446 0.247 1 49 34 34 SER H H 9.452 0.037 1 50 34 34 SER C C 172.750 . 1 51 34 34 SER CA C 58.975 0.04 1 52 34 34 SER N N 110.558 0.413 1 53 35 35 VAL H H 9.050 0.044 1 54 35 35 VAL CA C 59.479 0.044 1 55 35 35 VAL CB C 36.212 . 1 56 35 35 VAL N N 111.504 0.218 1 57 36 36 TYR CA C 57.834 0.406 1 58 36 36 TYR CB C 41.696 . 1 59 37 37 PHE H H 9.228 0.035 1 60 37 37 PHE C C 174.496 0.052 1 61 37 37 PHE CA C 56.473 0.109 1 62 37 37 PHE CB C 44.809 0.043 1 63 37 37 PHE N N 118.645 0.225 1 64 38 38 ASN H H 9.347 0.027 1 65 38 38 ASN HD21 H 5.744 0.038 1 66 38 38 ASN C C 172.184 0.059 1 67 38 38 ASN CA C 53.109 0.048 1 68 38 38 ASN CB C 42.695 0.113 1 69 38 38 ASN CG C 175.246 . 1 70 38 38 ASN N N 122.089 0.181 1 71 38 38 ASN ND2 N 109.181 0.312 1 72 39 39 ALA H H 9.126 0.043 1 73 39 39 ALA C C 175.330 0.044 1 74 39 39 ALA CA C 51.067 0.08 1 75 39 39 ALA CB C 24.484 0.158 1 76 39 39 ALA N N 120.451 0.268 1 77 40 40 ALA H H 9.006 0.049 1 78 40 40 ALA C C 176.046 0.088 1 79 40 40 ALA CA C 51.172 0.084 1 80 40 40 ALA CB C 23.548 0.079 1 81 40 40 ALA N N 123.634 0.22 1 82 41 41 ASN H H 8.095 0.037 1 83 41 41 ASN C C 175.587 0.046 1 84 41 41 ASN CA C 53.195 0.253 1 85 41 41 ASN CB C 38.881 0.162 1 86 41 41 ASN N N 118.359 0.117 1 87 42 42 GLY H H 8.939 0.036 1 88 42 42 GLY C C 174.033 . 1 89 42 42 GLY CA C 45.290 0.037 1 90 42 42 GLY N N 116.959 0.17 1 91 43 43 PRO C C 176.432 . 1 92 43 43 PRO CA C 63.678 0.107 1 93 43 43 PRO CB C 31.921 0.023 1 94 44 44 TRP H H 8.063 0.054 1 95 44 44 TRP C C 177.612 . 1 96 44 44 TRP CA C 57.739 0.089 1 97 44 44 TRP CB C 33.266 0.138 1 98 44 44 TRP N N 122.578 0.148 1 99 45 45 ARG H H 9.232 0.032 1 100 45 45 ARG C C 174.978 . 1 101 45 45 ARG CA C 56.541 0.146 1 102 45 45 ARG CB C 34.068 0.157 1 103 45 45 ARG N N 121.660 0.149 1 104 46 46 ILE H H 9.775 0.02 1 105 46 46 ILE C C 173.856 . 1 106 46 46 ILE CA C 60.880 0.088 1 107 46 46 ILE CB C 41.460 0.092 1 108 46 46 ILE N N 126.908 0.253 1 109 47 47 ALA H H 9.599 0.029 1 110 47 47 ALA C C 175.450 0.092 1 111 47 47 ALA CA C 51.619 0.222 1 112 47 47 ALA CB C 23.459 0.09 1 113 47 47 ALA N N 128.890 0.162 1 114 48 48 LEU H H 9.617 0.045 1 115 48 48 LEU C C 176.528 0.095 1 116 48 48 LEU CA C 54.266 0.058 1 117 48 48 LEU CB C 46.281 0.17 1 118 48 48 LEU N N 123.034 0.289 1 119 49 49 ALA H H 9.199 0.099 1 120 49 49 ALA C C 175.425 . 1 121 49 49 ALA CA C 52.282 0.071 1 122 49 49 ALA CB C 23.929 0.232 1 123 49 49 ALA N N 122.721 0.478 1 124 50 50 TYR H H 9.090 0.072 1 125 50 50 TYR C C 172.070 . 1 126 50 50 TYR CA C 60.071 0.113 1 127 50 50 TYR CB C 42.094 0.154 1 128 50 50 TYR N N 118.407 0.213 1 129 51 51 TYR H H 6.144 0.046 1 130 51 51 TYR C C 171.796 . 1 131 51 51 TYR CA C 55.499 0.007 1 132 51 51 TYR CB C 43.312 0.213 1 133 51 51 TYR N N 128.302 0.247 1 134 52 52 GLN H H 7.431 0.028 1 135 52 52 GLN CA C 54.546 0.065 1 136 52 52 GLN CB C 34.856 . 1 137 52 52 GLN N N 126.655 0.204 1 138 67 67 PHE H H 8.775 0.003 1 139 67 67 PHE C C 173.781 . 1 140 67 67 PHE CA C 56.306 0.132 1 141 67 67 PHE CB C 42.199 . 1 142 67 67 PHE N N 114.625 0.111 1 143 68 68 ASP H H 9.034 0.015 1 144 68 68 ASP CA C 52.308 0.057 1 145 68 68 ASP CB C 42.349 . 1 146 68 68 ASP N N 118.602 0.093 1 147 69 69 ARG H H 8.284 0.018 1 148 69 69 ARG CA C 53.796 0.003 1 149 69 69 ARG N N 118.601 0.004 1 150 70 70 PRO C C 176.085 . 1 151 70 70 PRO CA C 63.736 . 1 152 70 70 PRO CB C 32.891 . 1 153 71 71 GLU H H 8.962 0.041 1 154 71 71 GLU CA C 55.390 0.045 1 155 71 71 GLU CB C 35.675 0.158 1 156 71 71 GLU N N 119.632 0.209 1 157 72 72 LEU H H 8.963 0.029 1 158 72 72 LEU CA C 54.707 0.208 1 159 72 72 LEU CB C 46.893 0.128 1 160 72 72 LEU N N 125.080 0.08 1 161 73 73 GLU H H 9.738 0.022 1 162 73 73 GLU CA C 55.969 0.041 1 163 73 73 GLU CB C 34.711 0.069 1 164 73 73 GLU N N 121.954 0.199 1 165 74 74 VAL H H 9.403 0.023 1 166 74 74 VAL C C 173.592 . 1 167 74 74 VAL CA C 60.921 0.075 1 168 74 74 VAL CB C 35.393 0.064 1 169 74 74 VAL N N 120.099 0.17 1 170 75 75 HIS H H 9.784 0.021 1 171 75 75 HIS C C 172.555 0.063 1 172 75 75 HIS CA C 54.708 0.049 1 173 75 75 HIS CB C 32.706 0.176 1 174 75 75 HIS N N 125.173 0.229 1 175 76 76 TYR H H 8.306 0.028 1 176 76 76 TYR C C 173.420 0.1 1 177 76 76 TYR CA C 56.631 0.118 1 178 76 76 TYR CB C 42.696 0.185 1 179 76 76 TYR N N 125.203 0.188 1 180 77 77 GLN H H 7.880 0.054 1 181 77 77 GLN C C 173.672 0.117 1 182 77 77 GLN CA C 54.045 0.091 1 183 77 77 GLN CB C 28.210 0.152 1 184 77 77 GLN N N 129.042 0.274 1 185 78 78 PHE H H 8.218 0.032 1 186 78 78 PHE CA C 62.517 0.001 1 187 78 78 PHE N N 125.752 0.213 1 188 85 85 SER CA C 57.830 . 1 189 85 85 SER CB C 67.028 . 1 190 86 86 PHE H H 8.672 0.037 1 191 86 86 PHE CA C 58.827 0.013 1 192 86 86 PHE CB C 44.681 . 1 193 86 86 PHE N N 121.766 0.147 1 194 87 87 GLY H H 8.800 0.065 1 195 87 87 GLY C C 170.426 . 1 196 87 87 GLY CA C 45.235 0.133 1 197 87 87 GLY N N 118.463 0.071 1 198 88 88 LEU H H 7.951 0.04 1 199 88 88 LEU C C 174.248 0.123 1 200 88 88 LEU CA C 54.782 0.116 1 201 88 88 LEU CB C 48.721 0.187 1 202 88 88 LEU N N 117.112 0.128 1 203 89 89 THR H H 8.536 0.029 1 204 89 89 THR C C 174.717 . 1 205 89 89 THR CA C 62.192 0.121 1 206 89 89 THR CB C 71.353 0.08 1 207 89 89 THR N N 121.846 0.349 1 208 90 90 GLY H H 9.600 0.028 1 209 90 90 GLY C C 172.835 0.09 1 210 90 90 GLY CA C 44.576 0.125 1 211 90 90 GLY N N 113.639 0.096 1 212 91 91 GLY H H 9.435 0.042 1 213 91 91 GLY C C 170.333 0.083 1 214 91 91 GLY CA C 46.398 0.113 1 215 91 91 GLY N N 109.198 0.1 1 216 92 92 PHE H H 9.227 0.027 1 217 92 92 PHE C C 173.312 . 1 218 92 92 PHE CA C 57.355 0.093 1 219 92 92 PHE CB C 43.749 0.138 1 220 92 92 PHE N N 120.609 0.121 1 221 93 93 ARG H H 7.650 0.024 1 222 93 93 ARG C C 174.995 . 1 223 93 93 ARG CA C 54.342 0.092 1 224 93 93 ARG CB C 36.815 0.049 1 225 93 93 ARG N N 124.041 0.264 1 226 94 94 ASN H H 7.654 0.043 1 227 94 94 ASN CA C 53.460 0.083 1 228 94 94 ASN N N 117.282 0.258 1 229 95 95 TYR H H 9.527 0.034 1 230 95 95 TYR C C 175.208 . 1 231 95 95 TYR CA C 56.915 0.02 1 232 95 95 TYR N N 122.931 0.11 1 233 96 96 GLY H H 9.262 0.042 1 234 96 96 GLY C C 171.937 . 1 235 96 96 GLY CA C 45.952 0.098 1 236 96 96 GLY N N 112.425 0.453 1 237 97 97 TYR H H 8.554 0.055 1 238 97 97 TYR CA C 59.642 0.1 1 239 97 97 TYR N N 122.857 0.28 1 240 107 107 THR CA C 60.249 0.185 1 241 108 108 ALA H H 8.122 0.018 1 242 108 108 ALA C C 176.165 0.092 1 243 108 108 ALA CA C 52.263 0.051 1 244 108 108 ALA N N 120.759 0.29 1 245 109 109 ASN H H 10.058 0.106 1 246 109 109 ASN C C 172.101 0.025 1 247 109 109 ASN CA C 54.550 0.072 1 248 109 109 ASN CB C 43.175 . 1 249 109 109 ASN N N 121.401 0.23 1 250 110 110 MET H H 8.606 0.031 1 251 110 110 MET C C 175.521 0.167 1 252 110 110 MET CA C 53.697 0.056 1 253 110 110 MET CB C 36.923 0.073 1 254 110 110 MET N N 126.242 0.181 1 255 111 111 GLN H H 9.682 0.043 1 256 111 111 GLN C C 175.184 0.052 1 257 111 111 GLN CA C 56.819 0.132 1 258 111 111 GLN CB C 30.837 0.08 1 259 111 111 GLN N N 124.661 0.113 1 260 112 112 ARG H H 8.522 0.032 1 261 112 112 ARG C C 175.199 0.047 1 262 112 112 ARG CA C 54.692 0.036 1 263 112 112 ARG CB C 36.165 0.046 1 264 112 112 ARG N N 118.356 0.165 1 265 113 113 TRP H H 9.678 0.029 1 266 113 113 TRP C C 175.358 0.051 1 267 113 113 TRP CA C 56.234 0.07 1 268 113 113 TRP CB C 31.863 0.211 1 269 113 113 TRP N N 132.863 0.151 1 270 114 114 LYS H H 9.170 0.054 1 271 114 114 LYS C C 175.154 . 1 272 114 114 LYS CA C 55.401 0.005 1 273 114 114 LYS CB C 39.334 0.076 1 274 114 114 LYS N N 124.432 0.253 1 275 115 115 ILE H H 8.680 0.01 1 276 115 115 ILE C C 175.269 . 1 277 115 115 ILE CA C 60.077 0.056 1 278 115 115 ILE CB C 41.682 0.131 1 279 115 115 ILE N N 123.647 0.02 1 280 116 116 ALA H H 9.096 0.039 1 281 116 116 ALA C C 176.561 . 1 282 116 116 ALA CA C 50.378 0.061 1 283 116 116 ALA CB C 23.835 0.349 1 284 116 116 ALA N N 125.711 0.136 1 285 117 117 PRO C C 176.076 . 1 286 117 117 PRO CA C 62.811 0.046 1 287 117 117 PRO CB C 34.289 0.074 1 288 118 118 ASP H H 8.805 0.079 1 289 118 118 ASP C C 173.902 0.071 1 290 118 118 ASP CA C 54.198 0.065 1 291 118 118 ASP CB C 45.055 . 1 292 118 118 ASP N N 116.828 0.229 1 293 119 119 TRP H H 8.251 0.035 1 294 119 119 TRP C C 175.507 . 1 295 119 119 TRP CA C 57.441 0.118 1 296 119 119 TRP CB C 33.164 0.08 1 297 119 119 TRP N N 115.279 0.207 1 298 120 120 ASP H H 8.367 0.067 1 299 120 120 ASP C C 174.970 . 1 300 120 120 ASP CA C 55.554 0.08 1 301 120 120 ASP CB C 43.979 0.121 1 302 120 120 ASP N N 119.570 0.22 1 303 121 121 VAL H H 9.790 0.068 1 304 121 121 VAL CA C 61.210 0.279 1 305 121 121 VAL CB C 35.809 0.001 1 306 121 121 VAL N N 126.806 0.274 1 307 122 122 LYS H H 8.636 0.043 1 308 122 122 LYS CA C 58.666 0.112 1 309 122 122 LYS CB C 33.819 0.058 1 310 122 122 LYS N N 128.383 0.206 1 311 123 123 LEU C C 177.658 . 1 312 123 123 LEU CA C 56.358 0.215 1 313 123 123 LEU CB C 42.675 0.009 1 314 124 124 THR H H 8.683 0.037 1 315 124 124 THR CA C 59.976 0.101 1 316 124 124 THR CB C 72.675 0.033 1 317 124 124 THR N N 109.374 0.313 1 318 126 126 ASP C C 173.973 . 1 319 126 126 ASP CA C 54.411 . 1 320 126 126 ASP CB C 44.041 . 1 321 127 127 LEU H H 7.718 0.035 1 322 127 127 LEU C C 175.154 0.026 1 323 127 127 LEU CA C 54.520 0.116 1 324 127 127 LEU CB C 46.006 0.035 1 325 127 127 LEU N N 122.794 0.28 1 326 128 128 ARG H H 9.243 0.047 1 327 128 128 ARG C C 174.444 0.096 1 328 128 128 ARG CA C 54.975 0.065 1 329 128 128 ARG CB C 34.541 0.019 1 330 128 128 ARG N N 124.159 0.161 1 331 129 129 PHE H H 9.346 0.073 1 332 129 129 PHE C C 173.613 0.054 1 333 129 129 PHE CA C 54.900 0.257 1 334 129 129 PHE CB C 42.342 0.065 1 335 129 129 PHE N N 122.054 0.181 1 336 130 130 ASN H H 8.996 0.094 1 337 130 130 ASN C C 173.990 0.11 1 338 130 130 ASN CA C 51.153 0.052 1 339 130 130 ASN CB C 42.378 0.035 1 340 130 130 ASN N N 123.787 0.278 1 341 131 131 GLY H H 7.131 0.062 1 342 131 131 GLY C C 169.144 0.052 1 343 131 131 GLY CA C 45.711 0.127 1 344 131 131 GLY N N 104.690 0.425 1 345 132 132 TRP H H 6.905 0.055 1 346 132 132 TRP C C 174.854 0.068 1 347 132 132 TRP CA C 55.165 0.076 1 348 132 132 TRP CB C 31.854 0.165 1 349 132 132 TRP N N 113.240 0.133 1 350 133 133 LEU H H 8.714 0.051 1 351 133 133 LEU C C 173.667 . 1 352 133 133 LEU CA C 55.491 0.235 1 353 133 133 LEU CB C 45.434 0.045 1 354 133 133 LEU N N 124.688 0.255 1 355 134 134 SER H H 10.277 0.04 1 356 134 134 SER C C 172.918 . 1 357 134 134 SER CA C 57.291 0.241 1 358 134 134 SER CB C 67.632 0.118 1 359 134 134 SER N N 119.152 0.268 1 360 135 135 MET H H 8.798 0.034 1 361 135 135 MET CA C 54.411 0.044 1 362 135 135 MET N N 123.950 0.469 1 363 136 136 TYR H H 9.359 0.042 1 364 136 136 TYR CA C 54.796 0.165 1 365 136 136 TYR CB C 42.271 0.122 1 366 136 136 TYR N N 119.566 0.262 1 367 137 137 LYS H H 8.934 0.05 1 368 137 137 LYS CA C 53.168 0.037 1 369 137 137 LYS CB C 34.797 . 1 370 137 137 LYS N N 119.891 0.134 1 371 138 138 PHE H H 9.102 0.027 1 372 138 138 PHE CA C 57.243 0.037 1 373 138 138 PHE CB C 41.776 0.123 1 374 138 138 PHE N N 124.901 0.271 1 375 139 139 ALA H H 9.223 0.018 1 376 139 139 ALA C C 175.584 0.066 1 377 139 139 ALA CA C 52.374 0.063 1 378 139 139 ALA CB C 24.041 0.036 1 379 139 139 ALA N N 123.330 0.067 1 380 140 140 ASN H H 8.592 0.048 1 381 140 140 ASN C C 172.446 . 1 382 140 140 ASN CA C 57.567 0.081 1 383 140 140 ASN CB C 38.435 0.112 1 384 140 140 ASN N N 111.278 0.335 1 385 141 141 ASP H H 8.386 0.056 1 386 141 141 ASP C C 177.802 . 1 387 141 141 ASP CA C 56.279 0.079 1 388 141 141 ASP N N 112.204 0.299 1 389 142 142 LEU H H 8.290 0.047 1 390 142 142 LEU C C 181.379 . 1 391 142 142 LEU CA C 58.094 0.092 1 392 142 142 LEU CB C 39.789 0.059 1 393 142 142 LEU N N 116.591 0.164 1 394 143 143 ASN H H 8.937 0.033 1 395 143 143 ASN C C 177.084 . 1 396 143 143 ASN CA C 55.798 0.151 1 397 143 143 ASN CB C 37.415 0.376 1 398 143 143 ASN N N 115.878 0.335 1 399 144 144 THR H H 7.621 0.031 1 400 144 144 THR C C 175.421 . 1 401 144 144 THR CA C 65.632 0.163 1 402 144 144 THR CB C 69.337 0.03 1 403 144 144 THR N N 116.189 0.105 1 404 145 145 THR H H 8.599 0.069 1 405 145 145 THR C C 177.406 . 1 406 145 145 THR CA C 63.031 0.047 1 407 145 145 THR CB C 69.965 0.071 1 408 145 145 THR N N 110.152 0.314 1 409 146 146 GLY H H 8.272 0.04 1 410 146 146 GLY C C 174.108 0.187 1 411 146 146 GLY CA C 46.111 0.153 1 412 146 146 GLY N N 109.146 0.199 1 413 147 147 TYR H H 7.090 0.034 1 414 147 147 TYR CA C 58.575 0.06 1 415 147 147 TYR CB C 39.192 0.006 1 416 147 147 TYR N N 120.290 0.233 1 417 148 148 ALA H H 8.186 0.019 1 418 148 148 ALA C C 178.941 0.011 1 419 148 148 ALA CA C 51.354 0.093 1 420 148 148 ALA CB C 18.071 0.022 1 421 148 148 ALA N N 122.780 0.235 1 422 149 149 ASP H H 8.260 0.042 1 423 149 149 ASP C C 176.823 . 1 424 149 149 ASP CA C 56.910 0.244 1 425 149 149 ASP CB C 41.713 0.174 1 426 149 149 ASP N N 115.492 0.187 1 427 150 150 THR H H 8.440 0.037 1 428 150 150 THR C C 173.373 . 1 429 150 150 THR CA C 62.437 0.065 1 430 150 150 THR CB C 71.321 0.02 1 431 150 150 THR N N 118.110 0.252 1 432 151 151 ARG H H 8.939 0.027 1 433 151 151 ARG C C 173.799 . 1 434 151 151 ARG CA C 54.908 0.156 1 435 151 151 ARG CB C 31.402 0.007 1 436 151 151 ARG N N 124.849 0.193 1 437 152 152 VAL C C 173.566 . 1 438 152 152 VAL CA C 59.958 0.034 1 439 152 152 VAL CB C 35.676 . 1 440 153 153 GLU H H 9.113 0.045 1 441 153 153 GLU C C 173.673 0.073 1 442 153 153 GLU CA C 54.102 0.151 1 443 153 153 GLU CB C 36.252 0.123 1 444 153 153 GLU N N 127.780 0.262 1 445 154 154 THR H H 9.017 0.033 1 446 154 154 THR C C 169.434 0.101 1 447 154 154 THR CA C 59.985 0.151 1 448 154 154 THR CB C 70.206 0.02 1 449 154 154 THR N N 122.099 0.196 1 450 155 155 GLU H H 5.427 0.09 1 451 155 155 GLU C C 175.891 0.02 1 452 155 155 GLU CA C 56.231 0.166 1 453 155 155 GLU CB C 31.004 0.058 1 454 155 155 GLU N N 123.928 0.127 1 455 156 156 THR H H 8.938 0.081 1 456 156 156 THR C C 171.855 0.12 1 457 156 156 THR CA C 60.247 0.109 1 458 156 156 THR CB C 70.938 0.037 1 459 156 156 THR N N 122.628 0.443 1 460 157 157 GLY H H 8.728 0.037 1 461 157 157 GLY C C 172.017 0.095 1 462 157 157 GLY CA C 47.902 0.083 1 463 157 157 GLY N N 113.814 0.166 1 464 158 158 LEU H H 8.533 0.03 1 465 158 158 LEU C C 176.077 0.052 1 466 158 158 LEU CA C 53.091 0.106 1 467 158 158 LEU CB C 46.114 0.064 1 468 158 158 LEU N N 118.442 0.109 1 469 159 159 GLN H H 9.100 0.053 1 470 159 159 GLN C C 174.775 0.107 1 471 159 159 GLN CA C 54.016 0.054 1 472 159 159 GLN CB C 32.698 0.146 1 473 159 159 GLN N N 120.294 0.202 1 474 160 160 TYR H H 9.924 0.079 1 475 160 160 TYR C C 174.700 0.027 1 476 160 160 TYR CA C 56.592 0.189 1 477 160 160 TYR CB C 42.223 0.239 1 478 160 160 TYR N N 130.769 0.166 1 479 161 161 THR H H 8.329 0.019 1 480 161 161 THR C C 173.817 0.238 1 481 161 161 THR CA C 63.058 0.273 1 482 161 161 THR CB C 70.046 0.076 1 483 161 161 THR N N 124.297 0.556 1 484 162 162 PHE H H 8.416 0.095 1 485 162 162 PHE C C 176.535 . 1 486 162 162 PHE CA C 61.362 0.121 1 487 162 162 PHE CB C 39.714 0.001 1 488 162 162 PHE N N 125.662 0.49 1 489 163 163 ASN H H 8.240 0.052 1 490 163 163 ASN C C 174.168 . 1 491 163 163 ASN CA C 52.962 0.095 1 492 163 163 ASN CB C 38.496 . 1 493 163 163 ASN N N 111.279 0.26 1 494 164 164 GLU H H 8.931 0.059 1 495 164 164 GLU C C 176.562 . 1 496 164 164 GLU CA C 59.434 0.082 1 497 164 164 GLU CB C 29.117 0.086 1 498 164 164 GLU N N 114.643 0.185 1 499 165 165 THR H H 8.759 0.039 1 500 165 165 THR C C 173.906 0.075 1 501 165 165 THR CA C 64.578 0.238 1 502 165 165 THR CB C 70.375 0.066 1 503 165 165 THR N N 115.985 0.452 1 504 166 166 VAL H H 7.965 0.046 1 505 166 166 VAL C C 174.166 . 1 506 166 166 VAL CA C 63.169 0.0 1 507 166 166 VAL CB C 35.006 0.051 1 508 166 166 VAL N N 118.966 0.117 1 509 167 167 ALA H H 8.185 0.032 1 510 167 167 ALA C C 172.971 0.169 1 511 167 167 ALA CA C 50.858 0.077 1 512 167 167 ALA CB C 23.231 0.125 1 513 167 167 ALA N N 128.798 0.237 1 514 168 168 LEU H H 9.051 0.078 1 515 168 168 LEU C C 175.678 0.037 1 516 168 168 LEU CA C 54.262 0.076 1 517 168 168 LEU CB C 47.703 0.037 1 518 168 168 LEU N N 116.784 0.233 1 519 169 169 ARG H H 9.418 0.058 1 520 169 169 ARG HE H 7.140 . 1 521 169 169 ARG C C 175.680 0.165 1 522 169 169 ARG CA C 54.829 0.112 1 523 169 169 ARG CB C 34.189 0.046 1 524 169 169 ARG CG C 27.731 . 1 525 169 169 ARG N N 124.624 0.236 1 526 170 170 VAL H H 8.941 0.04 1 527 170 170 VAL C C 172.992 . 1 528 170 170 VAL CA C 63.064 0.131 1 529 170 170 VAL CB C 33.999 0.119 1 530 170 170 VAL N N 122.650 0.26 1 531 171 171 ASN H H 9.640 0.011 1 532 171 171 ASN C C 174.717 0.018 1 533 171 171 ASN CA C 51.333 0.094 1 534 171 171 ASN CB C 42.890 0.226 1 535 171 171 ASN N N 121.895 0.125 1 536 172 172 TYR H H 9.686 0.034 1 537 172 172 TYR C C 173.081 0.117 1 538 172 172 TYR CA C 57.510 0.103 1 539 172 172 TYR CB C 41.857 0.007 1 540 172 172 TYR N N 122.296 0.133 1 541 173 173 TYR H H 8.486 0.038 1 542 173 173 TYR C C 172.100 0.051 1 543 173 173 TYR CA C 56.134 0.114 1 544 173 173 TYR CB C 43.142 0.063 1 545 173 173 TYR N N 127.923 0.21 1 546 174 174 LEU H H 7.563 0.051 1 547 174 174 LEU C C 174.168 0.054 1 548 174 174 LEU CA C 52.987 0.107 1 549 174 174 LEU CB C 45.817 0.086 1 550 174 174 LEU N N 126.579 0.133 1 551 175 175 GLU H H 8.756 0.014 1 552 175 175 GLU CA C 55.081 0.125 1 553 175 175 GLU CB C 32.826 0.002 1 554 175 175 GLU N N 124.205 0.131 1 555 194 194 ILE H H 8.841 0.031 1 556 194 194 ILE C C 175.447 . 1 557 194 194 ILE CA C 59.583 0.066 1 558 194 194 ILE CB C 39.175 0.061 1 559 194 194 ILE N N 117.563 0.078 1 560 195 195 ARG H H 9.480 0.028 1 561 195 195 ARG C C 173.609 0.092 1 562 195 195 ARG CA C 55.127 0.085 1 563 195 195 ARG CB C 33.356 0.107 1 564 195 195 ARG N N 126.346 0.227 1 565 196 196 ALA H H 8.567 0.037 1 566 196 196 ALA C C 175.421 0.103 1 567 196 196 ALA CA C 49.907 0.045 1 568 196 196 ALA CB C 22.106 0.128 1 569 196 196 ALA N N 124.497 0.239 1 570 197 197 TYR H H 9.637 0.062 1 571 197 197 TYR C C 174.554 0.074 1 572 197 197 TYR CA C 56.272 0.057 1 573 197 197 TYR CB C 42.687 0.066 1 574 197 197 TYR N N 117.497 0.222 1 575 198 198 LEU H H 8.349 0.039 1 576 198 198 LEU CA C 51.747 0.12 1 577 198 198 LEU CB C 44.599 0.046 1 578 198 198 LEU N N 123.729 0.182 1 579 199 199 PRO C C 177.671 . 1 580 199 199 PRO CA C 64.443 0.195 1 581 199 199 PRO CB C 31.999 0.025 1 582 200 200 LEU H H 9.513 0.044 1 583 200 200 LEU C C 178.940 0.087 1 584 200 200 LEU CA C 53.551 0.131 1 585 200 200 LEU CB C 43.297 0.097 1 586 200 200 LEU N N 127.164 0.494 1 587 201 201 THR H H 9.599 0.068 1 588 201 201 THR C C 174.113 . 1 589 201 201 THR CA C 61.913 0.101 1 590 201 201 THR CB C 70.291 0.106 1 591 201 201 THR N N 122.027 0.35 1 592 202 202 LEU H H 8.459 0.039 1 593 202 202 LEU C C 176.493 0.032 1 594 202 202 LEU CA C 52.413 0.068 1 595 202 202 LEU CB C 42.902 0.192 1 596 202 202 LEU N N 128.363 0.311 1 597 203 203 GLY H H 8.567 0.068 1 598 203 203 GLY C C 175.996 0.122 1 599 203 203 GLY CA C 47.531 0.075 1 600 203 203 GLY N N 111.679 0.243 1 601 204 204 ASN H H 9.375 0.056 1 602 204 204 ASN C C 174.414 0.147 1 603 204 204 ASN CA C 54.735 0.139 1 604 204 204 ASN CB C 38.939 0.09 1 605 204 204 ASN N N 126.723 0.143 1 606 205 205 HIS H H 8.530 0.107 1 607 205 205 HIS C C 176.159 . 1 608 205 205 HIS CA C 55.894 0.161 1 609 205 205 HIS CB C 32.996 0.04 1 610 205 205 HIS N N 121.163 0.214 1 611 206 206 SER H H 9.399 0.036 1 612 206 206 SER C C 173.062 0.019 1 613 206 206 SER CA C 57.956 0.07 1 614 206 206 SER CB C 65.228 0.041 1 615 206 206 SER N N 120.258 0.202 1 616 207 207 VAL H H 8.734 0.092 1 617 207 207 VAL C C 175.207 . 1 618 207 207 VAL CA C 61.296 0.049 1 619 207 207 VAL CB C 35.054 0.073 1 620 207 207 VAL N N 124.315 0.251 1 621 208 208 THR H H 9.985 0.059 1 622 208 208 THR CA C 59.382 0.029 1 623 208 208 THR CB C 71.266 0.002 1 624 208 208 THR N N 121.837 0.179 1 625 209 209 PRO C C 176.111 . 1 626 209 209 PRO CA C 62.397 0.087 1 627 209 209 PRO CB C 32.717 0.006 1 628 210 210 TYR H H 9.024 0.074 1 629 210 210 TYR C C 172.953 0.016 1 630 210 210 TYR CA C 57.127 0.085 1 631 210 210 TYR CB C 42.557 0.126 1 632 210 210 TYR N N 118.758 0.282 1 633 211 211 THR H H 9.010 0.044 1 634 211 211 THR CA C 59.473 0.046 1 635 211 211 THR CB C 71.335 0.054 1 636 211 211 THR N N 111.453 0.121 1 637 237 237 VAL C C 173.453 . 1 638 237 237 VAL CA C 61.087 0.127 1 639 238 238 GLY H H 8.257 0.02 1 640 238 238 GLY C C 170.438 0.019 1 641 238 238 GLY CA C 45.855 0.145 1 642 238 238 GLY N N 110.275 0.336 1 643 239 239 LEU H H 9.218 0.029 1 644 239 239 LEU C C 174.471 . 1 645 239 239 LEU CA C 55.178 0.084 1 646 239 239 LEU CB C 46.505 0.081 1 647 239 239 LEU N N 117.915 0.144 1 648 240 240 PHE H H 8.262 0.029 1 649 240 240 PHE C C 173.557 0.022 1 650 240 240 PHE CA C 57.111 0.089 1 651 240 240 PHE CB C 42.491 0.028 1 652 240 240 PHE N N 124.232 0.175 1 653 241 241 TYR H H 9.423 0.075 1 654 241 241 TYR C C 173.446 0.138 1 655 241 241 TYR CA C 56.832 0.123 1 656 241 241 TYR CB C 42.698 0.235 1 657 241 241 TYR N N 130.017 0.316 1 658 242 242 GLY H H 8.661 0.04 1 659 242 242 GLY C C 170.737 0.086 1 660 242 242 GLY CA C 44.462 0.133 1 661 242 242 GLY N N 113.974 0.324 1 662 243 243 TYR H H 8.183 0.054 1 663 243 243 TYR C C 173.760 . 1 664 243 243 TYR CA C 58.452 0.038 1 665 243 243 TYR CB C 42.101 0.011 1 666 243 243 TYR N N 118.942 0.199 1 667 244 244 ASP H H 6.578 0.043 1 668 244 244 ASP CA C 52.752 0.07 1 669 244 244 ASP CB C 42.882 0.169 1 670 244 244 ASP N N 125.923 0.174 1 671 245 245 PHE H H 8.672 0.028 1 672 245 245 PHE CA C 60.487 0.127 1 673 245 245 PHE N N 121.073 0.086 1 674 249 249 LEU C C 176.046 0.16 1 675 249 249 LEU CA C 55.279 . 1 676 249 249 LEU CB C 44.386 . 1 677 250 250 SER H H 9.778 0.029 1 678 250 250 SER C C 172.088 . 1 679 250 250 SER CA C 58.257 0.073 1 680 250 250 SER CB C 66.825 0.306 1 681 250 250 SER N N 119.501 0.388 1 682 251 251 VAL H H 8.950 0.027 1 683 251 251 VAL C C 175.429 0.02 1 684 251 251 VAL CA C 59.383 0.088 1 685 251 251 VAL CB C 36.639 0.26 1 686 251 251 VAL N N 115.107 0.739 1 687 252 252 SER H H 9.462 0.026 1 688 252 252 SER C C 172.824 0.159 1 689 252 252 SER CA C 57.402 0.13 1 690 252 252 SER CB C 68.039 0.147 1 691 252 252 SER N N 119.442 0.197 1 692 253 253 LEU H H 9.675 0.025 1 693 253 253 LEU C C 175.191 . 1 694 253 253 LEU CA C 54.768 0.242 1 695 253 253 LEU CB C 47.086 0.061 1 696 253 253 LEU N N 121.809 0.229 1 697 254 254 GLU H H 9.220 0.0 1 698 254 254 GLU CA C 55.430 0.024 1 699 254 254 GLU N N 122.308 0.016 1 700 255 255 TYR H H 8.534 0.012 1 701 255 255 TYR CA C 57.065 0.099 1 702 255 255 TYR N N 123.708 0.157 1 703 273 273 ALA C C 175.886 . 1 704 273 273 ALA CA C 51.258 0.184 1 705 274 274 GLY H H 8.929 0.033 1 706 274 274 GLY C C 172.310 . 1 707 274 274 GLY CA C 46.371 0.054 1 708 274 274 GLY N N 105.184 0.265 1 709 275 275 VAL H H 8.939 0.024 1 710 275 275 VAL C C 173.777 . 1 711 275 275 VAL CA C 59.717 0.028 1 712 275 275 VAL CB C 35.594 0.054 1 713 275 275 VAL N N 119.842 0.314 1 714 276 276 GLY H H 9.232 0.048 1 715 276 276 GLY C C 172.012 0.075 1 716 276 276 GLY CA C 45.920 0.063 1 717 276 276 GLY N N 112.001 0.259 1 718 277 277 VAL H H 8.884 0.02 1 719 277 277 VAL CA C 60.176 0.054 1 720 277 277 VAL CB C 35.867 0.155 1 721 277 277 VAL N N 115.955 0.274 1 722 278 278 ASN H H 9.052 0.032 1 723 278 278 ASN HD21 H 7.247 . 1 724 278 278 ASN C C 172.885 0.093 1 725 278 278 ASN CA C 53.499 0.019 1 726 278 278 ASN CB C 44.680 0.168 1 727 278 278 ASN N N 123.379 0.267 1 728 278 278 ASN ND2 N 114.717 . 1 729 279 279 TYR H H 10.088 0.049 1 730 279 279 TYR C C 173.687 0.063 1 731 279 279 TYR CA C 57.299 0.033 1 732 279 279 TYR CB C 41.944 . 1 733 279 279 TYR N N 126.780 0.166 1 734 280 280 SER H H 8.330 0.024 1 735 280 280 SER C C 173.647 0.068 1 736 280 280 SER CA C 56.442 . 1 737 280 280 SER CB C 66.361 0.04 1 738 280 280 SER N N 123.965 0.106 1 739 281 281 PHE H H 8.694 0.082 1 740 281 281 PHE CA C 58.776 0.005 1 741 281 281 PHE N N 127.113 0.063 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D (H)NHH RFDR 2ms' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 H 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 34088 >> _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 (H)NHH RFDR 2ms' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _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 3 >># INAME 1 H >># INAME 2 HN >># INAME 3 N >> 300 8.474 127.930 9.752 1 T 5.248e+07 0.00e+00 a 0 0 0 0 0 >> 301 8.501 121.243 9.586 1 T 8.066e+07 0.00e+00 a 0 0 0 0 0 >> 302 6.146 128.428 8.304 1 T 4.187e+07 0.00e+00 a 0 0 0 0 0 >> 308 8.303 109.089 7.089 1 T 3.561e+07 0.00e+00 a 0 0 0 0 0 >> 309 8.260 115.205 7.087 1 T 5.972e+07 0.00e+00 a 0 0 0 0 0 >> 310 9.196 111.746 9.478 1 T 4.909e+07 0.00e+00 a 0 0 0 0 0 >> 311 9.210 116.855 10.073 1 T 6.124e+07 0.00e+00 a 0 0 0 0 0 >> 313 10.305 119.463 9.079 1 T 3.159e+07 0.00e+00 a 0 0 0 0 0 >> 317 9.706 132.773 8.921 1 T 2.923e+07 0.00e+00 a 0 0 0 0 0 >> 318 10.084 130.938 9.229 1 T 3.949e+07 0.00e+00 a 0 0 0 0 0 >> 320 10.034 130.861 9.143 1 T 3.435e+07 0.00e+00 a 0 0 0 0 0 >> 325 9.407 130.020 9.682 1 T 3.563e+07 0.00e+00 a 0 0 0 0 0 >> 333 9.636 128.881 9.771 1 T 1.075e+08 0.00e+00 a 0 0 0 0 0 >> 338 9.077 127.951 10.296 1 T 3.426e+07 0.00e+00 a 0 0 0 0 0 >> 343 9.601 127.055 8.510 1 T 6.794e+07 0.00e+00 a 0 0 0 0 0 >> 347 9.611 126.783 8.718 1 T 2.751e+07 0.00e+00 a 0 0 0 0 0 >> 350 10.139 126.653 9.414 1 T 4.487e+07 0.00e+00 a 0 0 0 0 0 >> 351 9.785 126.609 9.170 1 T 4.890e+07 0.00e+00 a 0 0 0 0 0 >> 356 7.514 126.440 9.038 1 T 7.268e+07 0.00e+00 a 0 0 0 0 0 >> 357 8.606 126.262 9.518 1 T 3.488e+07 0.00e+00 a 0 0 0 0 0 >> 359 7.496 125.884 8.769 1 T 2.969e+07 0.00e+00 a 0 0 0 0 0 >> 362 9.108 125.522 8.759 1 T 2.869e+07 0.00e+00 a 0 0 0 0 0 >> 363 9.072 125.495 8.555 1 T 4.844e+07 0.00e+00 a 0 0 0 0 0 >> 364 8.971 125.052 9.264 1 T 8.720e+07 0.00e+00 a 0 0 0 0 0 >> 366 9.807 124.969 9.202 1 T 8.608e+07 0.00e+00 a 0 0 0 0 0 >> 368 8.700 124.905 9.687 1 T 2.886e+07 0.00e+00 a 0 0 0 0 0 >> 369 8.638 124.867 9.046 1 T 5.641e+07 0.00e+00 a 0 0 0 0 0 >> 372 8.324 124.956 7.927 1 T 5.661e+07 0.00e+00 a 0 0 0 0 0 >> 376 9.170 124.370 9.425 1 T 4.763e+07 0.00e+00 a 0 0 0 0 0 >> 381 8.720 124.064 9.561 1 T 5.643e+07 0.00e+00 a 0 0 0 0 0 >> 383 7.665 123.927 8.517 1 T 5.465e+07 0.00e+00 a 0 0 0 0 0 >> 384 9.416 123.722 8.807 1 T 3.130e+07 0.00e+00 a 0 0 0 0 0 >> 386 5.402 123.711 6.918 1 T 2.806e+07 0.00e+00 a 0 0 0 0 0 >> 388 9.342 123.618 8.729 1 T 3.710e+07 0.00e+00 a 0 0 0 0 0 >> 391 8.581 123.564 9.250 1 T 4.662e+07 0.00e+00 a 0 0 0 0 0 >> 395 8.665 123.411 9.080 1 T 3.562e+07 0.00e+00 a 0 0 0 0 0 >> 396 9.233 123.334 9.747 1 T 7.539e+07 0.00e+00 a 0 0 0 0 0 >> 397 8.997 123.199 7.083 1 T 4.294e+07 0.00e+00 a 0 0 0 0 0 >> 398 9.680 122.965 9.251 1 T 4.295e+07 0.00e+00 a 0 0 0 0 0 >> 400 9.593 122.918 8.604 1 T 4.247e+07 0.00e+00 a 0 0 0 0 0 >> 402 8.560 122.776 8.162 1 T 3.034e+07 0.00e+00 a 0 0 0 0 0 >> 405 8.993 122.541 9.722 1 T 7.367e+07 0.00e+00 a 0 0 0 0 0 >> 409 9.793 122.400 8.470 1 T 2.783e+07 0.00e+00 a 0 0 0 0 0 >> 413 8.970 122.348 8.546 1 T 7.989e+07 0.00e+00 a 0 0 0 0 0 >> 415 9.047 122.118 7.525 1 T 6.245e+07 0.00e+00 a 0 0 0 0 0 >> 416 8.556 122.131 9.065 1 T 3.895e+07 0.00e+00 a 0 0 0 0 0 >> 418 10.141 121.988 8.241 1 T 3.229e+07 0.00e+00 a 0 0 0 0 0 >> 421 9.724 122.057 8.971 1 T 6.933e+07 0.00e+00 a 0 0 0 0 0 >> 423 9.387 121.786 8.774 1 T 3.723e+07 0.00e+00 a 0 0 0 0 0 >> 425 9.188 121.536 9.801 1 T 9.129e+07 0.00e+00 a 0 0 0 0 0 >> 437 9.494 120.641 8.709 1 T 5.356e+07 0.00e+00 a 0 0 0 0 0 >> 440 9.258 120.576 8.968 1 T 7.539e+07 0.00e+00 a 0 0 0 0 0 >> 444 9.183 120.101 9.777 1 T 8.437e+07 0.00e+00 a 0 0 0 0 0 >> 445 8.124 120.122 8.588 1 T 3.358e+07 0.00e+00 a 0 0 0 0 0 >> 446 9.383 119.929 9.597 1 T 1.045e+08 0.00e+00 a 0 0 0 0 0 >> 451 8.943 119.571 9.691 1 T 3.406e+07 0.00e+00 a 0 0 0 0 0 >> 454 9.363 119.361 8.987 1 T 2.734e+07 0.00e+00 a 0 0 0 0 0 >> 456 8.024 119.403 8.940 1 T 5.500e+07 0.00e+00 a 0 0 0 0 0 >> 458 9.444 119.199 9.181 1 T 4.247e+07 0.00e+00 a 0 0 0 0 0 >> 459 9.341 119.263 8.881 1 T 3.340e+07 0.00e+00 a 0 0 0 0 0 >> 461 8.186 118.560 8.975 1 T 7.341e+07 0.00e+00 a 0 0 0 0 0 >> 462 8.193 118.650 8.720 1 T 3.122e+07 0.00e+00 a 0 0 0 0 0 >> 464 9.253 118.529 9.683 1 T 5.705e+07 0.00e+00 a 0 0 0 0 0 >> 468 8.975 118.408 8.283 1 T 3.876e+07 0.00e+00 a 0 0 0 0 0 >> 470 8.579 118.448 9.089 1 T 5.132e+07 0.00e+00 a 0 0 0 0 0 >> 472 8.564 118.329 9.693 1 T 2.677e+07 0.00e+00 a 0 0 0 0 0 >> 473 8.546 118.362 8.973 1 T 7.647e+07 0.00e+00 a 0 0 0 0 0 >> 475 8.528 118.212 7.669 1 T 7.002e+07 0.00e+00 a 0 0 0 0 0 >> 477 9.217 117.935 8.553 1 T 4.744e+07 0.00e+00 a 0 0 0 0 0 >> 481 9.701 117.611 9.497 1 T 2.912e+07 0.00e+00 a 0 0 0 0 0 >> 484 8.967 117.072 8.057 1 T 4.918e+07 0.00e+00 a 0 0 0 0 0 >> 486 7.913 117.032 8.316 1 T 5.866e+07 0.00e+00 a 0 0 0 0 0 >> 488 9.132 116.838 8.217 1 T 2.938e+07 0.00e+00 a 0 0 0 0 0 >> 489 8.730 116.733 9.386 1 T 2.771e+07 0.00e+00 a 0 0 0 0 0 >> 491 8.393 116.652 9.041 1 T 2.975e+07 0.00e+00 a 0 0 0 0 0 >> 493 8.527 116.537 7.785 1 T 3.348e+07 0.00e+00 a 0 0 0 0 0 >> 494 8.728 116.480 8.857 1 T 1.051e+08 0.00e+00 a 0 0 0 0 0 >> 496 7.599 116.208 8.993 1 T 3.804e+07 0.00e+00 a 0 0 0 0 0 >> 497 9.045 116.081 8.400 1 T 3.004e+07 0.00e+00 a 0 0 0 0 0 >> 498 8.917 116.179 8.527 1 T 4.188e+07 0.00e+00 a 0 0 0 0 0 >> 502 7.598 116.183 8.662 1 T 3.138e+07 0.00e+00 a 0 0 0 0 0 >> 503 7.594 116.198 8.352 1 T 3.599e+07 0.00e+00 a 0 0 0 0 0 >> 505 9.008 116.024 8.433 1 T 2.983e+07 0.00e+00 a 0 0 0 0 0 >> 509 8.305 115.470 8.698 1 T 2.915e+07 0.00e+00 a 0 0 0 0 0 >> 519 8.977 114.253 8.197 1 T 4.411e+07 0.00e+00 a 0 0 0 0 0 >> 520 8.823 113.938 7.075 1 T 3.440e+07 0.00e+00 a 0 0 0 0 0 >> 527 8.708 113.653 9.507 1 T 3.954e+07 0.00e+00 a 0 0 0 0 0 >> 532 9.592 113.556 9.386 1 T 8.876e+07 0.00e+00 a 0 0 0 0 0 >> 538 9.318 112.797 9.067 1 T 4.076e+07 0.00e+00 a 0 0 0 0 0 >> 539 8.430 112.171 9.030 1 T 2.604e+07 0.00e+00 a 0 0 0 0 0 >> 542 8.690 111.902 8.523 1 T 5.653e+07 0.00e+00 a 0 0 0 0 0 >> 547 8.697 111.613 8.453 1 T 5.459e+07 0.00e+00 a 0 0 0 0 0 >> 548 9.054 111.437 8.643 1 T 3.137e+07 0.00e+00 a 0 0 0 0 0 >> 551 8.704 111.484 8.434 1 T 5.409e+07 0.00e+00 a 0 0 0 0 0 >> 557 8.295 110.450 8.961 1 T 2.694e+07 0.00e+00 a 0 0 0 0 0 >> 559 8.697 109.976 8.276 1 T 3.413e+07 0.00e+00 a 0 0 0 0 0 >> 560 8.680 109.980 7.615 1 T 3.792e+07 0.00e+00 a 0 0 0 0 0 >> 565 8.712 109.232 8.548 1 T 3.090e+07 0.00e+00 a 0 0 0 0 0 >> 567 9.420 109.110 9.166 1 T 4.154e+07 0.00e+00 a 0 0 0 0 0 >> 570 8.962 105.052 9.253 1 T 2.628e+07 0.00e+00 a 0 0 0 0 0 >> 576 7.078 104.165 8.222 1 T 3.336e+07 0.00e+00 a 0 0 0 0 0 >> 582 10.106 121.283 8.625 1 T 2.117e+07 0.00e+00 a 0 0 0 0 0 >> 583 10.065 121.317 8.141 1 T 2.329e+07 0.00e+00 a 0 0 0 0 0 >> 585 9.696 124.620 9.243 1 T 6.149e+07 0.00e+00 a 0 0 0 0 0 >> 586 9.448 109.100 9.663 1 T 1.819e+07 0.00e+00 a 0 0 0 0 0 >> 587 6.231 128.590 7.459 1 T 2.059e+07 0.00e+00 a 0 0 0 0 0 >> 588 7.084 120.330 8.302 1 T 2.338e+07 0.00e+00 a 0 0 0 0 0 >> 592 8.218 111.244 8.500 1 T 1.834e+07 0.00e+00 a 0 0 0 0 0 >> 593 6.823 112.885 5.350 1 T 2.481e+07 0.00e+00 a 0 0 0 0 0 >> 594 8.744 113.952 9.003 1 T 4.172e+07 0.00e+00 a 0 0 0 0 0 >> 595 8.526 116.597 8.893 1 T 5.911e+07 0.00e+00 a 0 0 0 0 0 >> 598 7.698 122.675 8.701 1 T 2.087e+07 0.00e+00 a 0 0 0 0 0 >> 599 7.902 129.155 8.352 1 T 2.182e+07 0.00e+00 a 0 0 0 0 0 >> 600 8.072 118.229 8.990 1 T 3.967e+07 0.00e+00 a 0 0 0 0 0 >> 602 8.196 128.561 9.169 1 T 1.954e+07 0.00e+00 a 0 0 0 0 0 >> 603 8.436 128.162 8.715 1 T 4.741e+07 0.00e+00 a 0 0 0 0 0 >> 604 9.022 115.964 7.619 1 T 2.519e+07 0.00e+00 a 0 0 0 0 0 >> 606 9.034 123.624 9.782 1 T 2.832e+07 0.00e+00 a 0 0 0 0 0 >> 607 9.300 122.154 8.996 1 T 1.051e+08 0.00e+00 a 0 0 0 0 0 >> 608 9.513 126.349 9.708 1 T 4.189e+07 0.00e+00 a 0 0 0 0 0 >> 609 8.843 115.860 9.418 1 T 2.257e+07 0.00e+00 a 0 0 0 0 0 >> 610 9.017 123.223 8.794 1 T 8.182e+07 0.00e+00 a 0 0 0 0 0 >> 611 9.497 124.605 9.702 1 T 3.971e+07 0.00e+00 a 0 0 0 0 0 >> 612 8.407 112.243 8.730 1 T 2.348e+07 0.00e+00 a 0 0 0 0 0 >> 613 8.762 121.570 7.472 1 T 3.421e+07 0.00e+00 a 0 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 HN 2 folded 8 ppm . . . 8.8 . . 34088 1 >> 2 . . N 15 N 1 folded 103.2 ppm . . . 74.9 . . 34088 1 >> 3 . . H 1 HN . . 8 ppm . . . 8.8 . . 34088 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '3D (H)N(HH)NH RFDR 2ms' _Number_of_spectral_dimensions 3 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 N N 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 34088 >> _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 1 >> _Spectral_peak_list.Experiment_name '3D (H)N(HH)NH RFDR 2ms' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 3 >> _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 3 >># INAME 1 H >># INAME 2 N >># INAME 3 n >> 314 8.972 124.982 120.584 1 T 1.530e+08 0.00e+00 a 0 0 0 0 0 >> 315 9.384 119.849 113.536 1 T 1.932e+08 0.00e+00 a 0 0 0 0 0 >> 316 6.825 112.969 123.720 1 T 6.557e+07 0.00e+00 a 0 0 0 0 0 >> 317 8.784 113.916 123.200 1 T 7.761e+07 0.00e+00 a 0 0 0 0 0 >> 318 9.597 113.520 119.874 1 T 1.726e+08 0.00e+00 a 0 0 0 0 0 >> 319 8.720 113.517 120.491 1 T 5.545e+07 0.00e+00 a 0 0 0 0 0 >> 320 9.299 112.809 118.483 1 T 1.019e+08 0.00e+00 a 0 0 0 0 0 >> 322 5.339 123.775 112.972 1 T 7.090e+07 0.00e+00 a 0 0 0 0 0 >> 324 8.929 119.571 132.782 1 T 5.516e+07 0.00e+00 a 0 0 0 0 0 >> 326 9.219 116.789 130.896 1 T 8.508e+07 0.00e+00 a 0 0 0 0 0 >> 330 9.687 121.472 130.118 1 T 7.836e+07 0.00e+00 a 0 0 0 0 0 >> 334 8.311 124.893 129.116 1 T 4.785e+07 0.00e+00 a 0 0 0 0 0 >> 336 9.773 121.972 128.852 1 T 1.618e+08 0.00e+00 a 0 0 0 0 0 >> 340 8.307 118.525 128.428 1 T 7.337e+07 0.00e+00 a 0 0 0 0 0 >> 342 8.721 111.932 128.064 1 T 6.712e+07 0.00e+00 a 0 0 0 0 0 >> 346 9.735 122.448 127.760 1 T 5.297e+07 0.00e+00 a 0 0 0 0 0 >> 347 9.074 122.156 127.826 1 T 4.368e+07 0.00e+00 a 0 0 0 0 0 >> 348 10.323 119.419 127.792 1 T 4.745e+07 0.00e+00 a 0 0 0 0 0 >> 352 9.362 123.566 126.932 1 T 5.174e+07 0.00e+00 a 0 0 0 0 0 >> 353 8.489 121.151 126.949 1 T 1.108e+08 0.00e+00 a 0 0 0 0 0 >> 359 9.164 120.000 126.536 1 T 7.607e+07 0.00e+00 a 0 0 0 0 0 >> 360 9.035 122.092 126.392 1 T 1.288e+08 0.00e+00 a 0 0 0 0 0 >> 361 9.709 121.845 126.295 1 T 9.112e+07 0.00e+00 a 0 0 0 0 0 >> 364 9.561 122.895 126.206 1 T 5.940e+07 0.00e+00 a 0 0 0 0 0 >> 366 8.763 121.397 125.847 1 T 5.759e+07 0.00e+00 a 0 0 0 0 0 >> 368 8.189 118.518 125.802 1 T 4.349e+07 0.00e+00 a 0 0 0 0 0 >> 370 8.566 122.066 125.535 1 T 1.077e+08 0.00e+00 a 0 0 0 0 0 >> 371 8.825 118.157 125.654 1 T 4.432e+07 0.00e+00 a 0 0 0 0 0 >> 379 9.184 121.502 124.966 1 T 1.588e+08 0.00e+00 a 0 0 0 0 0 >> 380 9.259 120.528 124.954 1 T 1.465e+08 0.00e+00 a 0 0 0 0 0 >> 383 9.375 119.824 124.898 1 T 4.647e+07 0.00e+00 a 0 0 0 0 0 >> 384 8.852 117.878 124.856 1 T 4.478e+07 0.00e+00 a 0 0 0 0 0 >> 385 7.938 116.898 124.888 1 T 1.221e+08 0.00e+00 a 0 0 0 0 0 >> 386 9.077 111.366 124.848 1 T 6.368e+07 0.00e+00 a 0 0 0 0 0 >> 388 9.246 123.231 124.606 1 T 1.238e+08 0.00e+00 a 0 0 0 0 0 >> 389 9.719 117.664 124.566 1 T 5.405e+07 0.00e+00 a 0 0 0 0 0 >> 390 9.437 109.073 124.375 1 T 7.331e+07 0.00e+00 a 0 0 0 0 0 >> 396 9.588 126.789 123.817 1 T 5.437e+07 0.00e+00 a 0 0 0 0 0 >> 398 9.108 120.364 123.869 1 T 1.061e+08 0.00e+00 a 0 0 0 0 0 >> 399 8.508 118.141 123.867 1 T 1.280e+08 0.00e+00 a 0 0 0 0 0 >> 406 9.138 117.760 123.546 1 T 5.587e+07 0.00e+00 a 0 0 0 0 0 >> 407 9.046 125.525 123.471 1 T 4.320e+07 0.00e+00 a 0 0 0 0 0 >> 408 9.738 124.563 123.258 1 T 1.450e+08 0.00e+00 a 0 0 0 0 0 >> 411 9.248 118.428 123.103 1 T 8.896e+07 0.00e+00 a 0 0 0 0 0 >> 412 8.784 118.369 123.071 1 T 7.810e+07 0.00e+00 a 0 0 0 0 0 >> 416 8.614 126.134 122.832 1 T 7.724e+07 0.00e+00 a 0 0 0 0 0 >> 420 8.156 120.622 122.720 1 T 4.388e+07 0.00e+00 a 0 0 0 0 0 >> 421 8.064 118.128 122.715 1 T 5.389e+07 0.00e+00 a 0 0 0 0 0 >> 423 8.438 127.810 122.362 1 T 8.160e+07 0.00e+00 a 0 0 0 0 0 >> 424 8.559 118.349 122.358 1 T 1.281e+08 0.00e+00 a 0 0 0 0 0 >> 425 8.948 104.732 122.342 1 T 5.852e+07 0.00e+00 a 0 0 0 0 0 >> 428 9.013 119.783 122.177 1 T 8.968e+07 0.00e+00 a 0 0 0 0 0 >> 429 7.529 126.354 122.075 1 T 1.016e+08 0.00e+00 a 0 0 0 0 0 >> 430 9.054 125.463 122.128 1 T 1.260e+08 0.00e+00 a 0 0 0 0 0 >> 432 9.264 120.530 122.158 1 T 4.068e+07 0.00e+00 a 0 0 0 0 0 >> 433 8.668 116.501 122.030 1 T 4.928e+07 0.00e+00 a 0 0 0 0 0 >> 434 9.616 128.805 121.968 1 T 1.644e+08 0.00e+00 a 0 0 0 0 0 >> 435 8.251 124.677 121.929 1 T 5.300e+07 0.00e+00 a 0 0 0 0 0 >> 440 9.534 126.261 121.847 1 T 9.105e+07 0.00e+00 a 0 0 0 0 0 >> 441 8.259 125.717 121.847 1 T 4.824e+07 0.00e+00 a 0 0 0 0 0 >> 443 8.767 116.886 121.780 1 T 5.890e+07 0.00e+00 a 0 0 0 0 0 >> 444 9.306 130.291 121.602 1 T 4.646e+07 0.00e+00 a 0 0 0 0 0 >> 447 7.518 125.742 121.573 1 T 5.104e+07 0.00e+00 a 0 0 0 0 0 >> 448 9.805 124.903 121.492 1 T 1.425e+08 0.00e+00 a 0 0 0 0 0 >> 450 9.577 127.012 121.183 1 T 1.164e+08 0.00e+00 a 0 0 0 0 0 >> 463 9.226 123.903 120.438 1 T 8.578e+07 0.00e+00 a 0 0 0 0 0 >> 471 9.787 126.575 120.017 1 T 1.127e+08 0.00e+00 a 0 0 0 0 0 >> 474 9.609 128.803 119.852 1 T 4.079e+07 0.00e+00 a 0 0 0 0 0 >> 477 9.805 124.848 119.787 1 T 3.881e+07 0.00e+00 a 0 0 0 0 0 >> 479 9.696 132.730 119.603 1 T 6.734e+07 0.00e+00 a 0 0 0 0 0 >> 480 9.170 122.251 119.652 1 T 8.741e+07 0.00e+00 a 0 0 0 0 0 >> 482 9.127 127.783 119.405 1 T 5.579e+07 0.00e+00 a 0 0 0 0 0 >> 487 9.180 111.671 119.207 1 T 8.290e+07 0.00e+00 a 0 0 0 0 0 >> 491 8.971 114.173 118.612 1 T 9.173e+07 0.00e+00 a 0 0 0 0 0 >> 493 6.182 128.428 118.486 1 T 7.476e+07 0.00e+00 a 0 0 0 0 0 >> 494 7.424 126.888 118.454 1 T 4.215e+07 0.00e+00 a 0 0 0 0 0 >> 496 9.696 122.971 118.456 1 T 9.365e+07 0.00e+00 a 0 0 0 0 0 >> 498 8.952 122.303 118.373 1 T 9.003e+07 0.00e+00 a 0 0 0 0 0 >> 503 8.687 116.346 118.263 1 T 9.489e+07 0.00e+00 a 0 0 0 0 0 >> 504 8.305 115.454 118.276 1 T 5.264e+07 0.00e+00 a 0 0 0 0 0 >> 505 7.656 123.866 118.151 1 T 8.621e+07 0.00e+00 a 0 0 0 0 0 >> 506 8.144 122.720 118.173 1 T 4.153e+07 0.00e+00 a 0 0 0 0 0 >> 508 8.999 117.034 118.196 1 T 3.865e+07 0.00e+00 a 0 0 0 0 0 >> 509 8.544 123.492 117.847 1 T 1.122e+08 0.00e+00 a 0 0 0 0 0 >> 511 9.479 124.543 117.731 1 T 7.397e+07 0.00e+00 a 0 0 0 0 0 >> 515 8.324 124.902 116.940 1 T 1.447e+08 0.00e+00 a 0 0 0 0 0 >> 518 10.073 130.830 116.839 1 T 1.097e+08 0.00e+00 a 0 0 0 0 0 >> 520 9.353 121.931 116.675 1 T 5.754e+07 0.00e+00 a 0 0 0 0 0 >> 522 8.424 112.077 116.640 1 T 8.414e+07 0.00e+00 a 0 0 0 0 0 >> 523 10.099 126.490 116.554 1 T 4.429e+07 0.00e+00 a 0 0 0 0 0 >> 525 8.861 118.255 116.410 1 T 1.157e+08 0.00e+00 a 0 0 0 0 0 >> 529 8.668 109.924 116.181 1 T 8.255e+07 0.00e+00 a 0 0 0 0 0 >> 542 7.084 104.211 115.147 1 T 9.678e+07 0.00e+00 a 0 0 0 0 0 >> 551 9.068 123.586 113.979 1 T 4.299e+07 0.00e+00 a 0 0 0 0 0 >> 553 8.198 118.574 114.036 1 T 9.547e+07 0.00e+00 a 0 0 0 0 0 >> 554 8.976 123.090 113.892 1 T 6.640e+07 0.00e+00 a 0 0 0 0 0 >> 563 9.055 118.462 112.824 1 T 9.024e+07 0.00e+00 a 0 0 0 0 0 >> 565 8.366 116.543 112.092 1 T 7.432e+07 0.00e+00 a 0 0 0 0 0 >> 568 8.474 128.166 111.834 1 T 4.602e+07 0.00e+00 a 0 0 0 0 0 >> 574 9.478 119.125 111.705 1 T 8.181e+07 0.00e+00 a 0 0 0 0 0 >> 577 9.741 124.588 111.382 1 T 5.364e+07 0.00e+00 a 0 0 0 0 0 >> 578 8.007 119.307 111.404 1 T 5.625e+07 0.00e+00 a 0 0 0 0 0 >> 579 8.339 116.696 111.342 1 T 5.025e+07 0.00e+00 a 0 0 0 0 0 >> 582 8.680 124.599 111.306 1 T 4.565e+07 0.00e+00 a 0 0 0 0 0 >> 583 9.261 123.336 111.315 1 T 4.953e+07 0.00e+00 a 0 0 0 0 0 >> 584 8.425 112.037 111.265 1 T 3.989e+07 0.00e+00 a 0 0 0 0 0 >> 589 7.623 116.120 109.966 1 T 9.158e+07 0.00e+00 a 0 0 0 0 0 >> 590 8.993 115.926 109.975 1 T 4.185e+07 0.00e+00 a 0 0 0 0 0 >> 592 8.251 108.991 109.925 1 T 4.575e+07 0.00e+00 a 0 0 0 0 0 >> 602 9.169 124.346 109.102 1 T 7.635e+07 0.00e+00 a 0 0 0 0 0 >> 607 8.670 109.867 108.899 1 T 4.713e+07 0.00e+00 a 0 0 0 0 0 >> 610 9.283 122.344 105.169 1 T 4.297e+07 0.00e+00 a 0 0 0 0 0 >> 613 8.253 115.147 104.188 1 T 8.675e+07 0.00e+00 a 0 0 0 0 0 >> 616 8.301 109.020 116.222 1 T 4.068e+07 0.00e+00 a 0 0 0 0 0 >> 617 9.434 110.348 120.056 1 T 3.970e+07 0.00e+00 a 0 0 0 0 0 >> 618 8.717 111.356 116.531 1 T 3.751e+07 0.00e+00 a 0 0 0 0 0 >> 619 8.722 111.300 123.275 1 T 3.687e+07 0.00e+00 a 0 0 0 0 0 >> 620 8.892 115.671 116.659 1 T 5.955e+07 0.00e+00 a 0 0 0 0 0 >> 621 8.557 116.673 115.821 1 T 6.239e+07 0.00e+00 a 0 0 0 0 0 >> 623 9.483 120.376 113.617 1 T 5.622e+07 0.00e+00 a 0 0 0 0 0 >> 624 9.414 120.027 110.640 1 T 3.830e+07 0.00e+00 a 0 0 0 0 0 >> 625 9.398 119.780 121.913 1 T 3.827e+07 0.00e+00 a 0 0 0 0 0 >> 626 8.972 124.982 122.107 1 T 5.563e+07 0.00e+00 a 0 0 0 0 0 >> 628 8.603 126.368 111.292 1 T 4.022e+07 0.00e+00 a 0 0 0 0 0 >> 629 8.875 127.101 123.533 1 T 3.475e+07 0.00e+00 a 0 0 0 0 0 >> 631 9.121 123.709 119.344 1 T 4.078e+07 0.00e+00 a 0 0 0 0 0 >> 632 8.511 128.228 121.194 1 T 3.918e+07 0.00e+00 a 0 0 0 0 0 >> 633 9.607 128.804 124.955 1 T 3.931e+07 0.00e+00 a 0 0 0 0 0 >> 636 8.968 123.053 118.294 1 T 7.716e+07 0.00e+00 a 0 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 HN 2 . 8 ppm . . . 8.8 . . 34088 2 >> 2 . . N 15 N 1 folded 103.2 ppm . . . 74.9 . . 34088 2 >> 3 . . N 15 N . folded 103.2 ppm . . . 74.9 . . 34088 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 150ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_6 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 6 >> _Spectral_peak_list.Sample_label $sample_6 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 11 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 59.518 56.337 1 T 1.126e+07 0.00e+00 a 0 0 0 0 >> 2 61.283 56.826 1 T 1.134e+07 0.00e+00 a 0 0 0 0 >> 4 61.184 57.859 1 T 1.676e+07 0.00e+00 a 0 0 0 0 >> 5 60.911 54.648 1 T 1.446e+07 0.00e+00 a 0 0 0 0 >> 6 58.238 51.376 1 T 1.756e+07 0.00e+00 a 0 0 0 0 >> 7 56.997 52.201 1 T 3.659e+07 0.00e+00 a 0 0 0 0 >> 8 60.050 52.321 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 9 63.094 50.980 1 T 1.883e+07 0.00e+00 a 0 0 0 0 >> 10 56.081 49.869 1 T 1.305e+07 0.00e+00 a 0 0 0 0 >> 11 54.492 60.947 1 T 1.357e+07 0.00e+00 a 0 0 0 0 >> 12 56.785 61.030 1 T 1.501e+07 0.00e+00 a 0 0 0 0 >> 13 57.882 61.249 1 T 2.331e+07 0.00e+00 a 0 0 0 0 >> 14 49.802 56.041 1 T 2.164e+07 0.00e+00 a 0 0 0 0 >> 17 51.598 56.734 1 T 2.782e+07 0.00e+00 a 0 0 0 0 >> 18 52.315 57.028 1 T 4.804e+07 0.00e+00 a 0 0 0 0 >> 19 51.422 58.368 1 T 2.413e+07 0.00e+00 a 0 0 0 0 >> 20 50.850 63.174 1 T 1.773e+07 0.00e+00 a 0 0 0 0 >> 21 52.315 60.080 1 T 2.279e+07 0.00e+00 a 0 0 0 0 >> 22 50.332 56.887 1 T 1.174e+07 0.00e+00 a 0 0 0 0 >> 23 50.312 56.930 1 T 1.171e+07 0.00e+00 a 0 0 0 0 >> 24 47.988 57.109 1 T 1.222e+07 0.00e+00 a 0 0 0 0 >> 25 46.862 57.051 1 T 3.222e+07 0.00e+00 a 0 0 0 0 >> 26 46.102 58.334 1 T 2.636e+07 0.00e+00 a 0 0 0 0 >> 27 46.038 59.671 1 T 4.509e+07 0.00e+00 a 0 0 0 0 >> 28 45.645 58.692 1 T 1.935e+07 0.00e+00 a 0 0 0 0 >> 29 58.370 46.113 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 30 56.989 46.087 1 T 3.194e+07 0.00e+00 a 0 0 0 0 >> 31 59.497 46.163 1 T 3.484e+07 0.00e+00 a 0 0 0 0 >> 32 58.262 44.442 1 T 2.205e+07 0.00e+00 a 0 0 0 0 >> 33 57.687 44.842 1 T 1.178e+07 0.00e+00 a 0 0 0 0 >> 34 56.674 44.525 1 T 1.462e+07 0.00e+00 a 0 0 0 0 >> 35 54.983 45.656 1 T 1.853e+07 0.00e+00 a 0 0 0 0 >> 36 54.357 47.385 1 T 1.632e+07 0.00e+00 a 0 0 0 0 >> 37 52.386 47.233 1 T 1.308e+07 0.00e+00 a 0 0 0 0 >> 38 52.045 45.789 1 T 1.535e+07 0.00e+00 a 0 0 0 0 >> 40 51.565 46.584 1 T 1.761e+07 0.00e+00 a 0 0 0 0 >> 41 47.185 52.228 1 T 1.753e+07 0.00e+00 a 0 0 0 0 >> 42 47.118 51.088 1 T 2.109e+07 0.00e+00 a 0 0 0 0 >> 43 46.439 51.610 1 T 1.944e+07 0.00e+00 a 0 0 0 0 >> 44 45.977 52.137 1 T 1.978e+07 0.00e+00 a 0 0 0 0 >> 45 45.388 51.682 1 T 2.075e+07 0.00e+00 a 0 0 0 0 >> 46 47.528 54.253 1 T 1.240e+07 0.00e+00 a 0 0 0 0 >> 47 47.515 54.372 1 T 1.243e+07 0.00e+00 a 0 0 0 0 >> 48 47.515 54.321 1 T 1.252e+07 0.00e+00 a 0 0 0 0 >> 49 46.717 54.315 1 T 1.431e+07 0.00e+00 a 0 0 0 0 >> 50 46.710 54.250 1 T 1.441e+07 0.00e+00 a 0 0 0 0 >> 51 45.718 54.970 1 T 2.185e+07 0.00e+00 a 0 0 0 0 >> 52 45.982 56.896 1 T 4.009e+07 0.00e+00 a 0 0 0 0 >> 53 44.695 57.678 1 T 1.939e+07 0.00e+00 a 0 0 0 0 >> 54 44.678 56.560 1 T 2.452e+07 0.00e+00 a 0 0 0 0 >> 55 44.704 56.522 1 T 2.448e+07 0.00e+00 a 0 0 0 0 >> 56 44.495 58.201 1 T 2.390e+07 0.00e+00 a 0 0 0 0 >> 57 42.620 56.730 1 T 1.292e+07 0.00e+00 a 0 0 0 0 >> 58 58.085 36.981 1 T 1.417e+07 0.00e+00 a 0 0 0 0 >> 59 57.527 37.252 1 T 1.433e+07 0.00e+00 a 0 0 0 0 >> 60 57.743 36.047 1 T 1.124e+07 0.00e+00 a 0 0 0 0 >> 61 37.114 57.983 1 T 1.661e+07 0.00e+00 a 0 0 0 0 >> 62 28.296 57.050 1 T 2.553e+07 0.00e+00 a 0 0 0 0 >> 63 28.114 55.130 1 T 1.749e+07 0.00e+00 a 0 0 0 0 >> 65 27.777 54.451 1 T 1.609e+07 0.00e+00 a 0 0 0 0 >> 66 28.705 54.254 1 T 1.852e+07 0.00e+00 a 0 0 0 0 >> 68 27.271 54.456 1 T 1.372e+07 0.00e+00 a 0 0 0 0 >> 69 28.741 52.121 1 T 1.110e+07 0.00e+00 a 0 0 0 0 >> 71 27.211 51.928 1 T 1.692e+07 0.00e+00 a 0 0 0 0 >> 72 46.255 35.918 1 T 2.628e+07 0.00e+00 a 0 0 0 0 >> 73 54.596 36.029 1 T 1.543e+07 0.00e+00 a 0 0 0 0 >> 74 35.988 54.585 1 T 1.542e+07 0.00e+00 a 0 0 0 0 >> 75 54.215 28.639 1 T 1.874e+07 0.00e+00 a 0 0 0 0 >> 76 54.512 27.595 1 T 1.938e+07 0.00e+00 a 0 0 0 0 >> 77 56.913 28.261 1 T 2.394e+07 0.00e+00 a 0 0 0 0 >> 78 61.351 26.527 1 T 1.218e+07 0.00e+00 a 0 0 0 0 >> 79 60.421 27.463 1 T 1.242e+07 0.00e+00 a 0 0 0 0 >> 80 27.249 23.483 1 T 1.329e+07 0.00e+00 a 0 0 0 0 >> 81 27.242 23.578 1 T 1.366e+07 0.00e+00 a 0 0 0 0 >> 82 24.128 27.821 1 T 1.429e+07 0.00e+00 a 0 0 0 0 >> 83 23.349 27.310 1 T 1.893e+07 0.00e+00 a 0 0 0 0 >> 84 28.372 26.428 1 T 2.449e+07 0.00e+00 a 0 0 0 0 >> 85 26.666 35.696 1 T 1.299e+07 0.00e+00 a 0 0 0 0 >> 86 59.980 55.345 1 T 1.752e+07 0.00e+00 a 0 0 0 0 >> 87 58.788 55.197 1 T 2.463e+07 0.00e+00 a 0 0 0 0 >> 88 55.114 58.589 1 T 4.081e+07 0.00e+00 a 0 0 0 0 >> 89 55.209 59.922 1 T 3.045e+07 0.00e+00 a 0 0 0 0 >> 90 56.144 59.706 1 T 2.637e+07 0.00e+00 a 0 0 0 0 >> 93 36.080 46.160 1 T 1.950e+07 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 . . C 13 C . . 220 Hz . . . 95 . . 34088 3 >> 2 . . C 13 C . . 220 Hz . . . 95 . . 34088 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 150ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_4 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_4 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 4 >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 8 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 59.425 52.737 1 T 1.426e+07 0.00e+00 a 0 0 0 0 >> 2 57.991 52.847 1 T 1.264e+07 0.00e+00 a 0 0 0 0 >> 3 57.979 52.808 1 T 1.277e+07 0.00e+00 a 0 0 0 0 >> 4 60.041 53.823 1 T 1.286e+07 0.00e+00 a 0 0 0 0 >> 6 58.598 54.265 1 T 1.175e+07 0.00e+00 a 0 0 0 0 >> 7 60.111 56.238 1 T 2.407e+07 0.00e+00 a 0 0 0 0 >> 8 64.597 59.269 1 T 2.098e+07 0.00e+00 a 0 0 0 0 >> 9 62.418 59.182 1 T 1.716e+07 0.00e+00 a 0 0 0 0 >> 13 52.819 59.351 1 T 2.002e+07 0.00e+00 a 0 0 0 0 >> 14 54.000 59.911 1 T 1.435e+07 0.00e+00 a 0 0 0 0 >> 15 53.981 58.201 1 T 1.321e+07 0.00e+00 a 0 0 0 0 >> 16 52.606 58.113 1 T 1.260e+07 0.00e+00 a 0 0 0 0 >> 17 56.332 60.090 1 T 2.289e+07 0.00e+00 a 0 0 0 0 >> 18 59.510 62.178 1 T 1.488e+07 0.00e+00 a 0 0 0 0 >> 19 59.360 64.526 1 T 2.184e+07 0.00e+00 a 0 0 0 0 >> 20 62.428 52.343 1 T 1.109e+07 0.00e+00 a 0 0 0 0 >> 22 52.370 62.325 1 T 1.401e+07 0.00e+00 a 0 0 0 0 >> 23 70.311 36.979 1 T 1.294e+07 0.00e+00 a 0 0 0 0 >> 24 71.384 28.313 1 T 1.180e+07 0.00e+00 a 0 0 0 0 >> 25 67.574 24.508 1 T 1.616e+07 0.00e+00 a 0 0 0 0 >> 26 53.120 23.908 1 T 1.477e+07 0.00e+00 a 0 0 0 0 >> 28 42.869 23.959 1 T 1.425e+07 0.00e+00 a 0 0 0 0 >> 29 43.172 36.968 1 T 1.419e+07 0.00e+00 a 0 0 0 0 >> 31 67.607 54.371 1 T 2.562e+07 0.00e+00 a 0 0 0 0 >> 32 65.749 55.654 1 T 1.681e+07 0.00e+00 a 0 0 0 0 >> 33 54.437 67.501 1 T 1.515e+07 0.00e+00 a 0 0 0 0 >> 34 62.823 65.638 1 T 1.560e+07 0.00e+00 a 0 0 0 0 >> 35 65.819 63.048 1 T 1.627e+07 0.00e+00 a 0 0 0 0 >> 36 37.617 65.602 1 T 1.064e+07 0.00e+00 a 0 0 0 0 >> 37 39.305 59.293 1 T 1.500e+07 0.00e+00 a 0 0 0 0 >> 38 37.047 70.202 1 T 1.036e+07 0.00e+00 a 0 0 0 0 >> 39 42.143 62.278 1 T 1.131e+07 0.00e+00 a 0 0 0 0 >> 40 28.190 71.374 1 T 1.188e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 4 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 4 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 150ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_5 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_5 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_5 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 5 >> _Spectral_peak_list.Sample_ID 5 >> _Spectral_peak_list.Sample_label $sample_5 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 9 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 150ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 60.104 56.195 1 T 1.644e+07 0.00e+00 a 0 0 0 0 >> 2 58.987 55.378 1 T 1.499e+07 0.00e+00 a 0 0 0 0 >> 3 57.070 54.234 1 T 1.606e+07 0.00e+00 a 0 0 0 0 >> 4 59.335 51.131 1 T 2.234e+07 0.00e+00 a 0 0 0 0 >> 5 56.991 50.478 1 T 1.657e+07 0.00e+00 a 0 0 0 0 >> 6 55.292 51.023 1 T 1.909e+07 0.00e+00 a 0 0 0 0 >> 8 56.885 51.462 1 T 1.332e+07 0.00e+00 a 0 0 0 0 >> 9 63.633 45.246 1 T 1.338e+07 0.00e+00 a 0 0 0 0 >> 10 63.050 46.146 1 T 1.352e+07 0.00e+00 a 0 0 0 0 >> 11 62.162 44.678 1 T 1.129e+07 0.00e+00 a 0 0 0 0 >> 12 57.320 44.494 1 T 1.520e+07 0.00e+00 a 0 0 0 0 >> 13 54.852 45.504 1 T 1.197e+07 0.00e+00 a 0 0 0 0 >> 14 53.395 45.374 1 T 1.347e+07 0.00e+00 a 0 0 0 0 >> 15 53.376 45.288 1 T 1.346e+07 0.00e+00 a 0 0 0 0 >> 17 53.355 50.962 1 T 1.974e+07 0.00e+00 a 0 0 0 0 >> 19 52.262 49.605 1 T 1.520e+07 0.00e+00 a 0 0 0 0 >> 20 51.307 47.040 1 T 2.490e+07 0.00e+00 a 0 0 0 0 >> 21 52.268 46.048 1 T 2.614e+07 0.00e+00 a 0 0 0 0 >> 22 51.141 45.419 1 T 5.042e+07 0.00e+00 a 0 0 0 0 >> 23 50.046 45.598 1 T 2.062e+07 0.00e+00 a 0 0 0 0 >> 24 45.459 50.051 1 T 2.613e+07 0.00e+00 a 0 0 0 0 >> 25 42.805 51.445 1 T 1.078e+07 0.00e+00 a 0 0 0 0 >> 26 43.001 52.418 1 T 1.282e+07 0.00e+00 a 0 0 0 0 >> 27 45.300 53.663 1 T 1.565e+07 0.00e+00 a 0 0 0 0 >> 28 45.271 53.581 1 T 1.566e+07 0.00e+00 a 0 0 0 0 >> 29 45.206 53.419 1 T 1.571e+07 0.00e+00 a 0 0 0 0 >> 30 46.625 51.517 1 T 2.695e+07 0.00e+00 a 0 0 0 0 >> 31 45.502 51.142 1 T 4.749e+07 0.00e+00 a 0 0 0 0 >> 32 46.167 52.197 1 T 2.416e+07 0.00e+00 a 0 0 0 0 >> 33 46.166 52.159 1 T 2.415e+07 0.00e+00 a 0 0 0 0 >> 34 47.330 51.207 1 T 1.811e+07 0.00e+00 a 0 0 0 0 >> 35 44.500 57.424 1 T 1.545e+07 0.00e+00 a 0 0 0 0 >> 36 50.925 55.229 1 T 1.421e+07 0.00e+00 a 0 0 0 0 >> 37 50.333 56.882 1 T 1.541e+07 0.00e+00 a 0 0 0 0 >> 38 49.424 58.888 1 T 1.335e+07 0.00e+00 a 0 0 0 0 >> 39 52.891 58.063 1 T 1.448e+07 0.00e+00 a 0 0 0 0 >> 40 52.890 58.106 1 T 1.449e+07 0.00e+00 a 0 0 0 0 >> 41 51.228 59.386 1 T 2.581e+07 0.00e+00 a 0 0 0 0 >> 43 42.788 45.501 1 T 1.608e+07 0.00e+00 a 0 0 0 0 >> 44 45.698 42.718 1 T 2.102e+07 0.00e+00 a 0 0 0 0 >> 45 33.665 28.787 1 T 1.460e+07 0.00e+00 a 0 0 0 0 >> 46 52.052 23.947 1 T 1.345e+07 0.00e+00 a 0 0 0 0 >> 47 23.994 51.136 1 T 1.496e+07 0.00e+00 a 0 0 0 0 >> 48 23.868 52.238 1 T 2.132e+07 0.00e+00 a 0 0 0 0 >> 51 48.961 45.709 1 T 1.777e+07 0.00e+00 a 0 0 0 0 >> 52 56.516 59.073 1 T 2.613e+07 0.00e+00 a 0 0 0 0 >> 53 56.286 60.103 1 T 1.324e+07 0.00e+00 a 0 0 0 0 >> 54 59.064 56.533 1 T 1.289e+07 0.00e+00 a 0 0 0 0 >> 55 56.310 45.973 1 T 1.084e+07 0.00e+00 a 0 0 0 0 >> 56 55.711 46.620 1 T 1.066e+07 0.00e+00 a 0 0 0 0 >> 57 54.742 47.572 1 T 1.043e+07 0.00e+00 a 0 0 0 0 >> 58 60.192 45.775 1 T 1.051e+07 0.00e+00 a 0 0 0 0 >> 59 51.258 53.126 1 T 3.502e+07 0.00e+00 a 0 0 0 0 >> 60 49.793 52.518 1 T 1.295e+07 0.00e+00 a 0 0 0 0 >> 61 48.190 60.277 1 T 1.103e+07 0.00e+00 a 0 0 0 0 >> 62 44.680 62.101 1 T 1.050e+07 0.00e+00 a 0 0 0 0 >> 63 45.723 60.051 1 T 1.069e+07 0.00e+00 a 0 0 0 0 >> 65 54.586 52.496 1 T 2.181e+07 0.00e+00 a 0 0 0 0 >> 66 52.480 54.314 1 T 2.436e+07 0.00e+00 a 0 0 0 0 >> 67 54.422 56.834 1 T 2.184e+07 0.00e+00 a 0 0 0 0 >> 72 51.223 23.896 1 T 2.123e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 5 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 5 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_6 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 200ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_6 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_6 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 6 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 200ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 64.544 51.696 1 T 1.822e+07 0.00e+00 a 0 0 0 0 >> 2 62.101 52.395 1 T 2.180e+07 0.00e+00 a 0 0 0 0 >> 4 62.009 53.266 1 T 1.044e+07 0.00e+00 a 0 0 0 0 >> 5 63.597 53.454 1 T 1.263e+07 0.00e+00 a 0 0 0 0 >> 6 63.581 54.172 1 T 1.903e+07 0.00e+00 a 0 0 0 0 >> 7 63.459 55.439 1 T 1.435e+07 0.00e+00 a 0 0 0 0 >> 8 63.387 53.965 1 T 1.832e+07 0.00e+00 a 0 0 0 0 >> 9 62.661 55.655 1 T 9.561e+06 0.00e+00 a 0 0 0 0 >> 10 62.569 54.778 1 T 2.760e+07 0.00e+00 a 0 0 0 0 >> 12 62.979 53.885 1 T 1.574e+07 0.00e+00 a 0 0 0 0 >> 13 62.423 56.808 1 T 1.229e+07 0.00e+00 a 0 0 0 0 >> 14 62.376 59.415 1 T 1.427e+07 0.00e+00 a 0 0 0 0 >> 15 65.751 55.699 1 T 1.640e+07 0.00e+00 a 0 0 0 0 >> 16 64.863 55.884 1 T 1.148e+07 0.00e+00 a 0 0 0 0 >> 17 64.686 56.383 1 T 1.188e+07 0.00e+00 a 0 0 0 0 >> 18 64.641 59.396 1 T 1.828e+07 0.00e+00 a 0 0 0 0 >> 19 66.684 55.201 1 T 1.171e+07 0.00e+00 a 0 0 0 0 >> 20 67.963 54.749 1 T 3.887e+07 0.00e+00 a 0 0 0 0 >> 21 71.410 55.146 1 T 2.034e+07 0.00e+00 a 0 0 0 0 >> 22 71.387 54.776 1 T 1.758e+07 0.00e+00 a 0 0 0 0 >> 23 70.356 53.201 1 T 1.251e+07 0.00e+00 a 0 0 0 0 >> 24 70.275 52.444 1 T 2.628e+07 0.00e+00 a 0 0 0 0 >> 26 70.099 56.102 1 T 1.514e+07 0.00e+00 a 0 0 0 0 >> 28 69.364 55.715 1 T 1.377e+07 0.00e+00 a 0 0 0 0 >> 29 70.105 53.905 1 T 1.157e+07 0.00e+00 a 0 0 0 0 >> 30 65.816 62.906 1 T 1.343e+07 0.00e+00 a 0 0 0 0 >> 31 64.930 61.408 1 T 1.308e+07 0.00e+00 a 0 0 0 0 >> 32 66.642 44.854 1 T 1.146e+07 0.00e+00 a 0 0 0 0 >> 33 66.372 44.326 1 T 1.063e+07 0.00e+00 a 0 0 0 0 >> 34 66.334 42.196 1 T 1.419e+07 0.00e+00 a 0 0 0 0 >> 35 71.413 44.739 1 T 1.079e+07 0.00e+00 a 0 0 0 0 >> 36 71.355 42.824 1 T 1.500e+07 0.00e+00 a 0 0 0 0 >> 37 71.342 42.493 1 T 1.219e+07 0.00e+00 a 0 0 0 0 >> 38 70.096 39.524 1 T 1.121e+07 0.00e+00 a 0 0 0 0 >> 39 69.207 37.525 1 T 1.413e+07 0.00e+00 a 0 0 0 0 >> 40 65.767 37.530 1 T 2.023e+07 0.00e+00 a 0 0 0 0 >> 41 70.239 36.941 1 T 1.681e+07 0.00e+00 a 0 0 0 0 >> 42 71.403 32.509 1 T 1.247e+07 0.00e+00 a 0 0 0 0 >> 43 71.315 33.274 1 T 1.512e+07 0.00e+00 a 0 0 0 0 >> 44 71.298 28.361 1 T 2.103e+07 0.00e+00 a 0 0 0 0 >> 45 67.633 24.716 1 T 1.598e+07 0.00e+00 a 0 0 0 0 >> 47 64.487 26.695 1 T 1.599e+07 0.00e+00 a 0 0 0 0 >> 48 62.391 25.971 1 T 1.092e+07 0.00e+00 a 0 0 0 0 >> 49 56.497 21.181 1 T 2.474e+07 0.00e+00 a 0 0 0 0 >> 50 54.371 22.127 1 T 2.182e+07 0.00e+00 a 0 0 0 0 >> 51 52.390 21.979 1 T 1.250e+07 0.00e+00 a 0 0 0 0 >> 52 57.604 24.304 1 T 1.068e+07 0.00e+00 a 0 0 0 0 >> 53 56.837 23.836 1 T 2.189e+07 0.00e+00 a 0 0 0 0 >> 54 55.890 24.033 1 T 2.099e+07 0.00e+00 a 0 0 0 0 >> 55 55.794 23.470 1 T 2.841e+07 0.00e+00 a 0 0 0 0 >> 56 51.409 34.610 1 T 1.188e+07 0.00e+00 a 0 0 0 0 >> 57 52.400 47.663 1 T 1.232e+07 0.00e+00 a 0 0 0 0 >> 58 62.461 42.265 1 T 1.125e+07 0.00e+00 a 0 0 0 0 >> 59 53.272 64.513 1 T 2.032e+07 0.00e+00 a 0 0 0 0 >> 60 53.868 63.459 1 T 2.092e+07 0.00e+00 a 0 0 0 0 >> 61 54.241 63.291 1 T 2.098e+07 0.00e+00 a 0 0 0 0 >> 62 54.606 62.346 1 T 2.553e+07 0.00e+00 a 0 0 0 0 >> 63 55.051 62.503 1 T 2.409e+07 0.00e+00 a 0 0 0 0 >> 64 54.247 62.819 1 T 1.261e+07 0.00e+00 a 0 0 0 0 >> 65 54.115 62.753 1 T 1.301e+07 0.00e+00 a 0 0 0 0 >> 66 53.975 62.708 1 T 1.376e+07 0.00e+00 a 0 0 0 0 >> 67 54.705 62.844 1 T 1.731e+07 0.00e+00 a 0 0 0 0 >> 68 55.653 63.040 1 T 1.598e+07 0.00e+00 a 0 0 0 0 >> 69 53.290 70.221 1 T 1.892e+07 0.00e+00 a 0 0 0 0 >> 70 52.427 70.206 1 T 3.372e+07 0.00e+00 a 0 0 0 0 >> 71 54.871 71.393 1 T 2.165e+07 0.00e+00 a 0 0 0 0 >> 72 56.055 70.024 1 T 2.091e+07 0.00e+00 a 0 0 0 0 >> 73 55.787 69.203 1 T 1.536e+07 0.00e+00 a 0 0 0 0 >> 74 56.920 71.543 1 T 1.086e+07 0.00e+00 a 0 0 0 0 >> 75 55.814 65.724 1 T 1.362e+07 0.00e+00 a 0 0 0 0 >> 76 59.308 62.361 1 T 1.527e+07 0.00e+00 a 0 0 0 0 >> 77 59.321 64.532 1 T 1.828e+07 0.00e+00 a 0 0 0 0 >> 78 56.839 62.451 1 T 1.144e+07 0.00e+00 a 0 0 0 0 >> 79 52.519 62.402 1 T 1.883e+07 0.00e+00 a 0 0 0 0 >> 80 52.423 62.029 1 T 2.631e+07 0.00e+00 a 0 0 0 0 >> 81 51.701 64.511 1 T 1.796e+07 0.00e+00 a 0 0 0 0 >> 82 49.652 54.577 1 T 1.568e+07 0.00e+00 a 0 0 0 0 >> 83 54.604 49.556 1 T 1.372e+07 0.00e+00 a 0 0 0 0 >> 84 55.091 51.151 1 T 1.327e+07 0.00e+00 a 0 0 0 0 >> 85 51.289 54.804 1 T 1.446e+07 0.00e+00 a 0 0 0 0 >> 86 51.124 55.168 1 T 1.420e+07 0.00e+00 a 0 0 0 0 >> 87 52.656 58.081 1 T 2.243e+07 0.00e+00 a 0 0 0 0 >> 88 54.145 59.941 1 T 2.112e+07 0.00e+00 a 0 0 0 0 >> 89 54.461 59.524 1 T 2.743e+07 0.00e+00 a 0 0 0 0 >> 90 55.631 59.998 1 T 2.783e+07 0.00e+00 a 0 0 0 0 >> 91 56.161 59.964 1 T 3.188e+07 0.00e+00 a 0 0 0 0 >> 92 56.518 60.868 1 T 1.865e+07 0.00e+00 a 0 0 0 0 >> 93 55.162 59.398 1 T 2.409e+07 0.00e+00 a 0 0 0 0 >> 94 55.135 58.850 1 T 2.260e+07 0.00e+00 a 0 0 0 0 >> 95 56.770 59.405 1 T 1.780e+07 0.00e+00 a 0 0 0 0 >> 96 55.908 58.068 1 T 6.500e+07 0.00e+00 a 0 0 0 0 >> 97 55.170 58.087 1 T 3.154e+07 0.00e+00 a 0 0 0 0 >> 98 53.681 56.825 1 T 3.711e+07 0.00e+00 a 0 0 0 0 >> 99 52.887 56.113 1 T 2.991e+07 0.00e+00 a 0 0 0 0 >> 100 52.893 55.988 1 T 2.944e+07 0.00e+00 a 0 0 0 0 >> 101 52.260 54.554 1 T 4.651e+07 0.00e+00 a 0 0 0 0 >> 102 52.681 54.393 1 T 6.704e+07 0.00e+00 a 0 0 0 0 >> 103 52.996 55.271 1 T 3.960e+07 0.00e+00 a 0 0 0 0 >> 104 59.084 57.181 1 T 2.941e+07 0.00e+00 a 0 0 0 0 >> 105 58.016 55.949 1 T 7.399e+07 0.00e+00 a 0 0 0 0 >> 106 58.582 56.488 1 T 3.602e+07 0.00e+00 a 0 0 0 0 >> 107 60.023 56.089 1 T 3.891e+07 0.00e+00 a 0 0 0 0 >> 108 60.084 55.414 1 T 3.026e+07 0.00e+00 a 0 0 0 0 >> 109 59.973 55.313 1 T 3.022e+07 0.00e+00 a 0 0 0 0 >> 110 59.626 55.180 1 T 3.153e+07 0.00e+00 a 0 0 0 0 >> 111 59.254 55.154 1 T 3.315e+07 0.00e+00 a 0 0 0 0 >> 112 58.919 54.801 1 T 2.947e+07 0.00e+00 a 0 0 0 0 >> 113 58.587 54.627 1 T 2.581e+07 0.00e+00 a 0 0 0 0 >> 114 58.242 54.758 1 T 2.657e+07 0.00e+00 a 0 0 0 0 >> 115 58.195 54.498 1 T 2.896e+07 0.00e+00 a 0 0 0 0 >> 116 57.874 54.254 1 T 2.570e+07 0.00e+00 a 0 0 0 0 >> 118 59.945 54.374 1 T 2.452e+07 0.00e+00 a 0 0 0 0 >> 119 59.917 54.289 1 T 2.524e+07 0.00e+00 a 0 0 0 0 >> 120 59.388 54.553 1 T 2.851e+07 0.00e+00 a 0 0 0 0 >> 121 56.871 53.497 1 T 3.355e+07 0.00e+00 a 0 0 0 0 >> 122 56.449 52.941 1 T 2.831e+07 0.00e+00 a 0 0 0 0 >> 123 58.009 52.753 1 T 2.141e+07 0.00e+00 a 0 0 0 0 >> 124 55.723 52.853 1 T 3.421e+07 0.00e+00 a 0 0 0 0 >> 125 54.240 51.811 1 T 3.161e+07 0.00e+00 a 0 0 0 0 >> 126 52.810 51.292 1 T 2.200e+07 0.00e+00 a 0 0 0 0 >> 127 51.581 53.303 1 T 2.069e+07 0.00e+00 a 0 0 0 0 >> 128 51.339 52.544 1 T 2.160e+07 0.00e+00 a 0 0 0 0 >> 129 67.438 33.496 1 T 1.058e+07 0.00e+00 a 0 0 0 0 >> 130 42.373 18.454 1 T 1.339e+07 0.00e+00 a 0 0 0 0 >> 131 46.671 24.951 1 T 1.256e+07 0.00e+00 a 0 0 0 0 >> 132 46.530 24.221 1 T 1.474e+07 0.00e+00 a 0 0 0 0 >> 133 47.769 25.442 1 T 1.323e+07 0.00e+00 a 0 0 0 0 >> 134 48.167 26.353 1 T 1.822e+07 0.00e+00 a 0 0 0 0 >> 135 47.254 26.209 1 T 2.064e+07 0.00e+00 a 0 0 0 0 >> 137 46.949 26.779 1 T 2.607e+07 0.00e+00 a 0 0 0 0 >> 138 47.643 26.935 1 T 1.911e+07 0.00e+00 a 0 0 0 0 >> 139 18.459 42.415 1 T 1.175e+07 0.00e+00 a 0 0 0 0 >> 140 22.305 42.785 1 T 1.268e+07 0.00e+00 a 0 0 0 0 >> 141 21.514 39.932 1 T 1.137e+07 0.00e+00 a 0 0 0 0 >> 142 24.410 39.110 1 T 1.174e+07 0.00e+00 a 0 0 0 0 >> 143 23.600 39.476 1 T 1.207e+07 0.00e+00 a 0 0 0 0 >> 144 22.161 55.814 1 T 1.309e+07 0.00e+00 a 0 0 0 0 >> 145 22.132 54.975 1 T 1.375e+07 0.00e+00 a 0 0 0 0 >> 146 24.378 57.545 1 T 1.953e+07 0.00e+00 a 0 0 0 0 >> 147 23.937 56.588 1 T 2.216e+07 0.00e+00 a 0 0 0 0 >> 148 23.778 56.917 1 T 1.740e+07 0.00e+00 a 0 0 0 0 >> 149 24.761 67.690 1 T 1.836e+07 0.00e+00 a 0 0 0 0 >> 150 28.616 60.855 1 T 1.529e+07 0.00e+00 a 0 0 0 0 >> 151 60.927 28.581 1 T 1.788e+07 0.00e+00 a 0 0 0 0 >> 152 60.400 28.458 1 T 1.278e+07 0.00e+00 a 0 0 0 0 >> 153 60.731 34.875 1 T 1.140e+07 0.00e+00 a 0 0 0 0 >> 154 28.429 71.284 1 T 2.458e+07 0.00e+00 a 0 0 0 0 >> 155 33.168 71.257 1 T 1.443e+07 0.00e+00 a 0 0 0 0 >> 156 32.601 71.347 1 T 1.540e+07 0.00e+00 a 0 0 0 0 >> 157 36.979 70.189 1 T 1.930e+07 0.00e+00 a 0 0 0 0 >> 158 37.542 69.240 1 T 1.480e+07 0.00e+00 a 0 0 0 0 >> 159 37.522 65.695 1 T 1.674e+07 0.00e+00 a 0 0 0 0 >> 160 36.970 64.606 1 T 1.172e+07 0.00e+00 a 0 0 0 0 >> 161 32.500 59.374 1 T 1.218e+07 0.00e+00 a 0 0 0 0 >> 162 42.440 71.331 1 T 1.669e+07 0.00e+00 a 0 0 0 0 >> 163 44.750 71.398 1 T 1.211e+07 0.00e+00 a 0 0 0 0 >> 164 42.788 73.545 1 T 1.170e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 6 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 6 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_7 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 200ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_7 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_7 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 7 >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 5 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 200ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 2 64.282 51.185 1 T 1.996e+07 0.00e+00 a 0 0 0 0 >> 3 63.236 49.864 1 T 1.628e+07 0.00e+00 a 0 0 0 0 >> 4 62.785 50.435 1 T 1.991e+07 0.00e+00 a 0 0 0 0 >> 5 59.129 57.191 1 T 9.172e+07 0.00e+00 a 0 0 0 0 >> 6 59.900 56.193 1 T 3.733e+07 0.00e+00 a 0 0 0 0 >> 7 60.987 55.895 1 T 2.578e+07 0.00e+00 a 0 0 0 0 >> 8 60.902 54.542 1 T 3.094e+07 0.00e+00 a 0 0 0 0 >> 9 61.224 56.878 1 T 2.819e+07 0.00e+00 a 0 0 0 0 >> 10 61.255 57.900 1 T 3.726e+07 0.00e+00 a 0 0 0 0 >> 11 62.465 58.819 1 T 1.973e+07 0.00e+00 a 0 0 0 0 >> 12 62.326 59.394 1 T 2.255e+07 0.00e+00 a 0 0 0 0 >> 13 61.414 59.270 1 T 3.777e+07 0.00e+00 a 0 0 0 0 >> 14 61.254 58.816 1 T 2.858e+07 0.00e+00 a 0 0 0 0 >> 15 60.055 55.377 1 T 3.964e+07 0.00e+00 a 0 0 0 0 >> 16 59.652 54.529 1 T 2.881e+07 0.00e+00 a 0 0 0 0 >> 17 59.589 54.994 1 T 4.345e+07 0.00e+00 a 0 0 0 0 >> 18 59.372 54.098 1 T 1.861e+07 0.00e+00 a 0 0 0 0 >> 19 59.217 54.055 1 T 1.810e+07 0.00e+00 a 0 0 0 0 >> 20 58.772 54.924 1 T 3.820e+07 0.00e+00 a 0 0 0 0 >> 21 58.588 54.483 1 T 2.496e+07 0.00e+00 a 0 0 0 0 >> 22 58.060 55.002 1 T 4.575e+07 0.00e+00 a 0 0 0 0 >> 23 56.811 53.338 1 T 3.483e+07 0.00e+00 a 0 0 0 0 >> 24 57.114 55.114 1 T 8.580e+07 0.00e+00 a 0 0 0 0 >> 25 58.193 52.331 1 T 2.961e+07 0.00e+00 a 0 0 0 0 >> 26 57.075 52.309 1 T 6.322e+07 0.00e+00 a 0 0 0 0 >> 27 56.252 52.248 1 T 2.926e+07 0.00e+00 a 0 0 0 0 >> 28 57.123 51.169 1 T 4.920e+07 0.00e+00 a 0 0 0 0 >> 29 59.384 51.162 1 T 3.847e+07 0.00e+00 a 0 0 0 0 >> 30 58.433 51.414 1 T 3.282e+07 0.00e+00 a 0 0 0 0 >> 31 57.108 50.445 1 T 1.586e+07 0.00e+00 a 0 0 0 0 >> 32 56.164 49.870 1 T 3.516e+07 0.00e+00 a 0 0 0 0 >> 33 55.248 52.181 1 T 2.196e+07 0.00e+00 a 0 0 0 0 >> 34 54.330 52.248 1 T 5.378e+07 0.00e+00 a 0 0 0 0 >> 35 55.035 51.151 1 T 3.146e+07 0.00e+00 a 0 0 0 0 >> 36 53.106 51.045 1 T 6.820e+07 0.00e+00 a 0 0 0 0 >> 37 51.184 48.053 1 T 1.711e+07 0.00e+00 a 0 0 0 0 >> 38 49.818 45.275 1 T 3.616e+07 0.00e+00 a 0 0 0 0 >> 39 48.793 45.941 1 T 2.009e+07 0.00e+00 a 0 0 0 0 >> 40 49.848 44.258 1 T 1.617e+07 0.00e+00 a 0 0 0 0 >> 41 49.992 46.056 1 T 1.616e+07 0.00e+00 a 0 0 0 0 >> 42 51.575 46.681 1 T 2.645e+07 0.00e+00 a 0 0 0 0 >> 43 51.169 47.179 1 T 3.649e+07 0.00e+00 a 0 0 0 0 >> 44 52.297 47.105 1 T 1.983e+07 0.00e+00 a 0 0 0 0 >> 45 52.217 46.041 1 T 3.346e+07 0.00e+00 a 0 0 0 0 >> 46 51.234 45.928 1 T 3.141e+07 0.00e+00 a 0 0 0 0 >> 47 51.212 45.374 1 T 7.772e+07 0.00e+00 a 0 0 0 0 >> 48 51.103 44.066 1 T 1.624e+07 0.00e+00 a 0 0 0 0 >> 49 52.225 43.577 1 T 1.667e+07 0.00e+00 a 0 0 0 0 >> 50 51.137 42.659 1 T 2.039e+07 0.00e+00 a 0 0 0 0 >> 51 50.487 42.901 1 T 1.641e+07 0.00e+00 a 0 0 0 0 >> 52 50.415 42.389 1 T 2.631e+07 0.00e+00 a 0 0 0 0 >> 53 51.743 42.321 1 T 2.982e+07 0.00e+00 a 0 0 0 0 >> 54 54.835 48.084 1 T 1.778e+07 0.00e+00 a 0 0 0 0 >> 55 54.534 47.656 1 T 2.564e+07 0.00e+00 a 0 0 0 0 >> 56 54.289 46.929 1 T 2.793e+07 0.00e+00 a 0 0 0 0 >> 57 55.171 47.072 1 T 1.822e+07 0.00e+00 a 0 0 0 0 >> 58 55.141 45.933 1 T 3.572e+07 0.00e+00 a 0 0 0 0 >> 59 56.963 46.073 1 T 4.769e+07 0.00e+00 a 0 0 0 0 >> 60 56.151 46.121 1 T 2.425e+07 0.00e+00 a 0 0 0 0 >> 61 57.264 46.623 1 T 3.420e+07 0.00e+00 a 0 0 0 0 >> 62 57.032 47.090 1 T 2.746e+07 0.00e+00 a 0 0 0 0 >> 63 56.783 44.549 1 T 3.925e+07 0.00e+00 a 0 0 0 0 >> 64 57.784 45.196 1 T 2.928e+07 0.00e+00 a 0 0 0 0 >> 65 55.216 44.770 1 T 3.333e+07 0.00e+00 a 0 0 0 0 >> 66 54.933 44.271 1 T 2.518e+07 0.00e+00 a 0 0 0 0 >> 67 54.153 44.120 1 T 1.728e+07 0.00e+00 a 0 0 0 0 >> 68 56.911 42.749 1 T 2.180e+07 0.00e+00 a 0 0 0 0 >> 69 56.767 42.384 1 T 1.908e+07 0.00e+00 a 0 0 0 0 >> 70 56.738 42.142 1 T 1.743e+07 0.00e+00 a 0 0 0 0 >> 71 56.207 42.601 1 T 1.770e+07 0.00e+00 a 0 0 0 0 >> 72 58.398 46.220 1 T 2.336e+07 0.00e+00 a 0 0 0 0 >> 73 59.661 46.098 1 T 4.800e+07 0.00e+00 a 0 0 0 0 >> 74 59.546 46.652 1 T 1.794e+07 0.00e+00 a 0 0 0 0 >> 75 60.134 52.333 1 T 4.658e+07 0.00e+00 a 0 0 0 0 >> 76 58.160 37.142 1 T 3.391e+07 0.00e+00 a 0 0 0 0 >> 77 57.266 37.217 1 T 2.925e+07 0.00e+00 a 0 0 0 0 >> 78 57.527 33.559 1 T 2.152e+07 0.00e+00 a 0 0 0 0 >> 79 54.472 33.353 1 T 2.208e+07 0.00e+00 a 0 0 0 0 >> 80 54.739 34.790 1 T 1.935e+07 0.00e+00 a 0 0 0 0 >> 81 54.719 36.063 1 T 3.612e+07 0.00e+00 a 0 0 0 0 >> 82 58.068 28.141 1 T 2.689e+07 0.00e+00 a 0 0 0 0 >> 83 46.150 36.148 1 T 3.251e+07 0.00e+00 a 0 0 0 0 >> 84 51.349 28.354 1 T 1.706e+07 0.00e+00 a 0 0 0 0 >> 85 51.145 27.946 1 T 2.568e+07 0.00e+00 a 0 0 0 0 >> 86 51.069 28.697 1 T 1.695e+07 0.00e+00 a 0 0 0 0 >> 88 58.167 44.517 1 T 3.105e+07 0.00e+00 a 0 0 0 0 >> 89 53.398 52.334 1 T 8.212e+07 0.00e+00 a 0 0 0 0 >> 90 51.179 59.350 1 T 4.644e+07 0.00e+00 a 0 0 0 0 >> 91 52.395 60.115 1 T 3.943e+07 0.00e+00 a 0 0 0 0 >> 92 51.310 58.375 1 T 2.555e+07 0.00e+00 a 0 0 0 0 >> 93 51.281 57.601 1 T 3.961e+07 0.00e+00 a 0 0 0 0 >> 94 51.364 57.029 1 T 5.604e+07 0.00e+00 a 0 0 0 0 >> 95 52.589 58.134 1 T 2.978e+07 0.00e+00 a 0 0 0 0 >> 96 52.259 57.040 1 T 6.501e+07 0.00e+00 a 0 0 0 0 >> 97 52.753 56.346 1 T 3.343e+07 0.00e+00 a 0 0 0 0 >> 98 52.288 56.290 1 T 3.586e+07 0.00e+00 a 0 0 0 0 >> 99 51.216 55.103 1 T 3.626e+07 0.00e+00 a 0 0 0 0 >> 100 50.987 53.870 1 T 3.441e+07 0.00e+00 a 0 0 0 0 >> 101 51.221 53.270 1 T 5.221e+07 0.00e+00 a 0 0 0 0 >> 102 52.296 54.469 1 T 5.564e+07 0.00e+00 a 0 0 0 0 >> 103 51.726 53.827 1 T 3.342e+07 0.00e+00 a 0 0 0 0 >> 104 51.562 54.465 1 T 2.315e+07 0.00e+00 a 0 0 0 0 >> 105 51.254 54.540 1 T 2.393e+07 0.00e+00 a 0 0 0 0 >> 106 49.886 56.160 1 T 4.244e+07 0.00e+00 a 0 0 0 0 >> 107 52.774 54.949 1 T 3.298e+07 0.00e+00 a 0 0 0 0 >> 108 52.992 55.267 1 T 2.730e+07 0.00e+00 a 0 0 0 0 >> 109 53.146 55.961 1 T 2.865e+07 0.00e+00 a 0 0 0 0 >> 110 53.229 56.849 1 T 4.357e+07 0.00e+00 a 0 0 0 0 >> 111 53.732 55.888 1 T 4.627e+07 0.00e+00 a 0 0 0 0 >> 112 53.903 56.688 1 T 4.980e+07 0.00e+00 a 0 0 0 0 >> 113 54.225 57.047 1 T 5.612e+07 0.00e+00 a 0 0 0 0 >> 114 54.787 56.335 1 T 1.323e+08 0.00e+00 a 0 0 0 0 >> 115 54.528 56.658 1 T 9.119e+07 0.00e+00 a 0 0 0 0 >> 116 54.881 57.042 1 T 8.702e+07 0.00e+00 a 0 0 0 0 >> 117 55.326 60.054 1 T 4.124e+07 0.00e+00 a 0 0 0 0 >> 118 54.946 59.582 1 T 4.511e+07 0.00e+00 a 0 0 0 0 >> 119 54.946 58.746 1 T 3.878e+07 0.00e+00 a 0 0 0 0 >> 120 55.254 58.028 1 T 4.119e+07 0.00e+00 a 0 0 0 0 >> 121 56.272 59.676 1 T 3.809e+07 0.00e+00 a 0 0 0 0 >> 122 57.161 59.268 1 T 8.333e+07 0.00e+00 a 0 0 0 0 >> 123 58.323 60.571 1 T 3.469e+07 0.00e+00 a 0 0 0 0 >> 124 57.868 61.272 1 T 3.541e+07 0.00e+00 a 0 0 0 0 >> 125 56.869 61.430 1 T 2.438e+07 0.00e+00 a 0 0 0 0 >> 126 56.680 60.902 1 T 2.093e+07 0.00e+00 a 0 0 0 0 >> 127 59.058 61.217 1 T 3.729e+07 0.00e+00 a 0 0 0 0 >> 128 56.152 57.640 1 T 1.194e+08 0.00e+00 a 0 0 0 0 >> 129 54.610 60.925 1 T 2.276e+07 0.00e+00 a 0 0 0 0 >> 131 50.501 62.769 1 T 1.952e+07 0.00e+00 a 0 0 0 0 >> 132 46.152 59.630 1 T 5.234e+07 0.00e+00 a 0 0 0 0 >> 133 46.149 58.397 1 T 2.840e+07 0.00e+00 a 0 0 0 0 >> 134 47.057 56.967 1 T 2.632e+07 0.00e+00 a 0 0 0 0 >> 135 46.421 57.232 1 T 4.993e+07 0.00e+00 a 0 0 0 0 >> 136 46.077 56.992 1 T 4.803e+07 0.00e+00 a 0 0 0 0 >> 137 45.410 57.884 1 T 1.969e+07 0.00e+00 a 0 0 0 0 >> 138 44.554 58.339 1 T 3.399e+07 0.00e+00 a 0 0 0 0 >> 139 44.712 57.213 1 T 2.946e+07 0.00e+00 a 0 0 0 0 >> 140 44.596 56.766 1 T 4.791e+07 0.00e+00 a 0 0 0 0 >> 141 44.766 56.254 1 T 2.762e+07 0.00e+00 a 0 0 0 0 >> 142 44.654 56.362 1 T 2.782e+07 0.00e+00 a 0 0 0 0 >> 143 44.360 55.842 1 T 1.981e+07 0.00e+00 a 0 0 0 0 >> 145 48.088 54.463 1 T 2.192e+07 0.00e+00 a 0 0 0 0 >> 146 47.515 54.385 1 T 2.239e+07 0.00e+00 a 0 0 0 0 >> 147 46.454 54.370 1 T 2.502e+07 0.00e+00 a 0 0 0 0 >> 148 42.791 51.116 1 T 2.327e+07 0.00e+00 a 0 0 0 0 >> 150 42.288 51.728 1 T 2.372e+07 0.00e+00 a 0 0 0 0 >> 151 45.335 49.846 1 T 3.944e+07 0.00e+00 a 0 0 0 0 >> 152 45.426 51.166 1 T 7.308e+07 0.00e+00 a 0 0 0 0 >> 153 45.321 51.726 1 T 2.422e+07 0.00e+00 a 0 0 0 0 >> 154 46.034 52.200 1 T 3.661e+07 0.00e+00 a 0 0 0 0 >> 155 47.020 52.234 1 T 2.842e+07 0.00e+00 a 0 0 0 0 >> 156 46.617 51.474 1 T 2.133e+07 0.00e+00 a 0 0 0 0 >> 157 47.147 51.097 1 T 3.832e+07 0.00e+00 a 0 0 0 0 >> 158 48.729 50.929 1 T 2.798e+07 0.00e+00 a 0 0 0 0 >> 159 48.093 51.037 1 T 2.290e+07 0.00e+00 a 0 0 0 0 >> 160 37.218 58.148 1 T 3.079e+07 0.00e+00 a 0 0 0 0 >> 161 37.203 57.237 1 T 2.923e+07 0.00e+00 a 0 0 0 0 >> 162 36.098 54.583 1 T 2.829e+07 0.00e+00 a 0 0 0 0 >> 163 36.233 46.173 1 T 3.164e+07 0.00e+00 a 0 0 0 0 >> 164 27.462 23.592 1 T 3.519e+07 0.00e+00 a 0 0 0 0 >> 165 27.849 24.353 1 T 1.992e+07 0.00e+00 a 0 0 0 0 >> 166 23.745 27.399 1 T 3.148e+07 0.00e+00 a 0 0 0 0 >> 167 24.230 27.798 1 T 1.944e+07 0.00e+00 a 0 0 0 0 >> 168 35.208 43.109 1 T 2.862e+07 0.00e+00 a 0 0 0 0 >> 169 51.085 35.456 1 T 1.884e+07 0.00e+00 a 0 0 0 0 >> 170 28.178 58.055 1 T 1.892e+07 0.00e+00 a 0 0 0 0 >> 171 28.938 52.299 1 T 1.959e+07 0.00e+00 a 0 0 0 0 >> 172 47.438 43.559 1 T 2.622e+07 0.00e+00 a 0 0 0 0 >> 173 43.470 47.505 1 T 2.049e+07 0.00e+00 a 0 0 0 0 >> 175 42.586 45.907 1 T 2.174e+07 0.00e+00 a 0 0 0 0 >> 176 42.485 45.856 1 T 2.163e+07 0.00e+00 a 0 0 0 0 >> 177 46.102 42.488 1 T 2.055e+07 0.00e+00 a 0 0 0 0 >> 178 42.354 40.242 1 T 2.280e+07 0.00e+00 a 0 0 0 0 >> 179 40.207 42.349 1 T 2.750e+07 0.00e+00 a 0 0 0 0 >> 180 43.317 41.186 1 T 2.669e+07 0.00e+00 a 0 0 0 0 >> 181 40.977 43.572 1 T 2.055e+07 0.00e+00 a 0 0 0 0 >> 182 26.378 28.376 1 T 4.551e+07 0.00e+00 a 0 0 0 0 >> 183 28.446 26.402 1 T 5.667e+07 0.00e+00 a 0 0 0 0 >> 184 57.939 35.975 1 T 1.630e+07 0.00e+00 a 0 0 0 0 >> 185 56.890 35.938 1 T 1.807e+07 0.00e+00 a 0 0 0 0 >> 186 59.317 62.322 1 T 2.025e+07 0.00e+00 a 0 0 0 0 >> 187 58.827 62.496 1 T 1.859e+07 0.00e+00 a 0 0 0 0 >> 188 55.813 60.984 1 T 1.673e+07 0.00e+00 a 0 0 0 0 >> 189 56.895 62.244 1 T 1.566e+07 0.00e+00 a 0 0 0 0 >> 190 62.287 57.040 1 T 1.552e+07 0.00e+00 a 0 0 0 0 >> 191 63.293 56.639 1 T 1.664e+07 0.00e+00 a 0 0 0 0 >> 192 42.707 57.195 1 T 1.652e+07 0.00e+00 a 0 0 0 0 >> 193 42.691 56.048 1 T 1.605e+07 0.00e+00 a 0 0 0 0 >> 194 42.729 54.468 1 T 1.458e+07 0.00e+00 a 0 0 0 0 >> 195 35.914 57.860 1 T 1.696e+07 0.00e+00 a 0 0 0 0 >> 196 33.546 57.441 1 T 2.042e+07 0.00e+00 a 0 0 0 0 >> 197 33.273 57.179 1 T 1.585e+07 0.00e+00 a 0 0 0 0 >> 198 27.698 62.240 1 T 1.549e+07 0.00e+00 a 0 0 0 0 >> 199 62.310 27.677 1 T 1.407e+07 0.00e+00 a 0 0 0 0 >> 201 28.036 51.226 1 T 1.629e+07 0.00e+00 a 0 0 0 0 >> 202 27.898 51.723 1 T 1.911e+07 0.00e+00 a 0 0 0 0 >> 204 27.843 52.984 1 T 1.654e+07 0.00e+00 a 0 0 0 0 >> 205 52.323 29.060 1 T 1.533e+07 0.00e+00 a 0 0 0 0 >> 206 53.021 27.798 1 T 1.634e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 7 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 7 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_8 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 500ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_7 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_8 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_8 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 8 >> _Spectral_peak_list.Sample_ID 7 >> _Spectral_peak_list.Sample_label $sample_7 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 13 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 500ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 65.982 58.760 1 T 9.641e+06 0.00e+00 a 0 0 0 0 >> 2 66.843 58.689 1 T 1.762e+07 0.00e+00 a 0 0 0 0 >> 3 67.362 55.370 1 T 1.483e+07 0.00e+00 a 0 0 0 0 >> 4 68.398 46.335 1 T 9.340e+06 0.00e+00 a 0 0 0 0 >> 5 67.357 43.336 1 T 9.684e+06 0.00e+00 a 0 0 0 0 >> 6 64.973 56.864 1 T 1.497e+07 0.00e+00 a 0 0 0 0 >> 7 60.075 52.243 1 T 1.841e+07 0.00e+00 a 0 0 0 0 >> 8 56.176 49.797 1 T 2.122e+07 0.00e+00 a 0 0 0 0 >> 9 57.072 49.962 1 T 1.068e+07 0.00e+00 a 0 0 0 0 >> 10 57.121 50.902 1 T 1.032e+07 0.00e+00 a 0 0 0 0 >> 11 57.010 52.059 1 T 2.541e+07 0.00e+00 a 0 0 0 0 >> 12 56.914 51.670 1 T 1.340e+07 0.00e+00 a 0 0 0 0 >> 13 57.869 52.246 1 T 9.721e+06 0.00e+00 a 0 0 0 0 >> 14 56.266 54.440 1 T 1.334e+07 0.00e+00 a 0 0 0 0 >> 15 60.151 55.429 1 T 2.294e+07 0.00e+00 a 0 0 0 0 >> 16 55.014 57.020 1 T 1.414e+07 0.00e+00 a 0 0 0 0 >> 17 59.631 56.297 1 T 3.098e+07 0.00e+00 a 0 0 0 0 >> 18 56.256 59.626 1 T 2.417e+07 0.00e+00 a 0 0 0 0 >> 19 55.358 60.077 1 T 1.764e+07 0.00e+00 a 0 0 0 0 >> 20 56.953 58.314 1 T 6.368e+07 0.00e+00 a 0 0 0 0 >> 21 58.424 59.874 1 T 2.170e+07 0.00e+00 a 0 0 0 0 >> 22 55.373 67.359 1 T 1.481e+07 0.00e+00 a 0 0 0 0 >> 23 49.447 64.577 1 T 1.004e+07 0.00e+00 a 0 0 0 0 >> 24 52.290 60.138 1 T 1.860e+07 0.00e+00 a 0 0 0 0 >> 26 49.728 56.104 1 T 2.169e+07 0.00e+00 a 0 0 0 0 >> 27 52.197 56.586 1 T 1.153e+07 0.00e+00 a 0 0 0 0 >> 28 52.081 57.080 1 T 2.494e+07 0.00e+00 a 0 0 0 0 >> 29 51.353 57.168 1 T 1.429e+07 0.00e+00 a 0 0 0 0 >> 30 59.667 46.057 1 T 2.367e+07 0.00e+00 a 0 0 0 0 >> 31 46.029 59.647 1 T 3.036e+07 0.00e+00 a 0 0 0 0 >> 32 58.380 46.161 1 T 2.647e+07 0.00e+00 a 0 0 0 0 >> 33 46.152 58.401 1 T 3.804e+07 0.00e+00 a 0 0 0 0 >> 34 52.069 45.989 1 T 8.434e+06 0.00e+00 a 0 0 0 0 >> 35 51.859 45.310 1 T 9.031e+06 0.00e+00 a 0 0 0 0 >> 36 51.199 46.343 1 T 8.943e+06 0.00e+00 a 0 0 0 0 >> 37 51.142 46.996 1 T 1.330e+07 0.00e+00 a 0 0 0 0 >> 38 49.752 43.299 1 T 1.540e+07 0.00e+00 a 0 0 0 0 >> 40 52.195 42.231 1 T 2.607e+07 0.00e+00 a 0 0 0 0 >> 41 52.107 42.967 1 T 1.601e+07 0.00e+00 a 0 0 0 0 >> 42 47.018 50.912 1 T 1.058e+07 0.00e+00 a 0 0 0 0 >> 43 46.402 51.343 1 T 1.219e+07 0.00e+00 a 0 0 0 0 >> 44 45.204 50.943 1 T 1.049e+07 0.00e+00 a 0 0 0 0 >> 45 43.358 49.836 1 T 1.628e+07 0.00e+00 a 0 0 0 0 >> 47 42.232 52.218 1 T 2.637e+07 0.00e+00 a 0 0 0 0 >> 48 46.172 39.303 1 T 2.048e+07 0.00e+00 a 0 0 0 0 >> 49 39.259 46.152 1 T 1.906e+07 0.00e+00 a 0 0 0 0 >> 50 40.732 44.647 1 T 1.424e+07 0.00e+00 a 0 0 0 0 >> 51 44.752 40.771 1 T 2.043e+07 0.00e+00 a 0 0 0 0 >> 52 42.252 45.269 1 T 2.563e+07 0.00e+00 a 0 0 0 0 >> 53 43.161 46.007 1 T 2.810e+07 0.00e+00 a 0 0 0 0 >> 54 43.340 45.402 1 T 2.617e+07 0.00e+00 a 0 0 0 0 >> 55 42.393 44.268 1 T 4.030e+07 0.00e+00 a 0 0 0 0 >> 56 39.697 42.717 1 T 1.127e+07 0.00e+00 a 0 0 0 0 >> 57 39.308 42.425 1 T 1.871e+07 0.00e+00 a 0 0 0 0 >> 58 43.196 39.338 1 T 1.283e+07 0.00e+00 a 0 0 0 0 >> 59 42.689 39.133 1 T 1.102e+07 0.00e+00 a 0 0 0 0 >> 60 42.429 39.602 1 T 1.235e+07 0.00e+00 a 0 0 0 0 >> 61 42.196 39.206 1 T 9.902e+06 0.00e+00 a 0 0 0 0 >> 62 42.096 39.208 1 T 9.688e+06 0.00e+00 a 0 0 0 0 >> 63 45.947 42.498 1 T 3.064e+07 0.00e+00 a 0 0 0 0 >> 64 45.454 41.373 1 T 1.367e+07 0.00e+00 a 0 0 0 0 >> 65 45.195 42.834 1 T 2.052e+07 0.00e+00 a 0 0 0 0 >> 66 46.508 44.480 1 T 5.040e+07 0.00e+00 a 0 0 0 0 >> 67 44.452 46.543 1 T 4.998e+07 0.00e+00 a 0 0 0 0 >> 68 42.337 48.007 1 T 1.090e+07 0.00e+00 a 0 0 0 0 >> 69 25.050 24.021 1 T 1.109e+07 0.00e+00 a 0 0 0 0 >> 70 45.682 48.019 1 T 1.226e+07 0.00e+00 a 0 0 0 0 >> 71 58.256 24.759 1 T 9.221e+06 0.00e+00 a 0 0 0 0 >> 72 60.099 24.638 1 T 2.513e+07 0.00e+00 a 0 0 0 0 >> 73 59.720 24.318 1 T 9.957e+06 0.00e+00 a 0 0 0 0 >> 74 57.069 24.439 1 T 1.572e+07 0.00e+00 a 0 0 0 0 >> 75 56.972 23.979 1 T 1.865e+07 0.00e+00 a 0 0 0 0 >> 76 56.144 22.199 1 T 1.084e+07 0.00e+00 a 0 0 0 0 >> 78 42.207 24.572 1 T 2.700e+07 0.00e+00 a 0 0 0 0 >> 79 46.606 24.092 1 T 1.471e+07 0.00e+00 a 0 0 0 0 >> 81 43.343 22.140 1 T 1.217e+07 0.00e+00 a 0 0 0 0 >> 82 24.265 46.887 1 T 1.037e+07 0.00e+00 a 0 0 0 0 >> 83 24.227 46.920 1 T 1.042e+07 0.00e+00 a 0 0 0 0 >> 84 24.123 47.212 1 T 1.047e+07 0.00e+00 a 0 0 0 0 >> 85 24.545 42.307 1 T 2.335e+07 0.00e+00 a 0 0 0 0 >> 86 22.197 56.117 1 T 1.296e+07 0.00e+00 a 0 0 0 0 >> 87 24.050 56.834 1 T 2.253e+07 0.00e+00 a 0 0 0 0 >> 88 24.583 58.060 1 T 1.189e+07 0.00e+00 a 0 0 0 0 >> 89 24.605 60.070 1 T 2.176e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 8 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 8 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_9 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 400ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_6 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_9 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_9 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 9 >> _Spectral_peak_list.Sample_ID 6 >> _Spectral_peak_list.Sample_label $sample_6 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 12 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 72.045 52.384 1 T 7.240e+06 0.00e+00 a 0 0 0 0 >> 2 73.557 52.321 1 T 9.892e+06 0.00e+00 a 0 0 0 0 >> 3 70.234 61.343 1 T 7.355e+06 0.00e+00 a 0 0 0 0 >> 4 61.594 70.090 1 T 9.809e+06 0.00e+00 a 0 0 0 0 >> 5 61.592 70.047 1 T 9.770e+06 0.00e+00 a 0 0 0 0 >> 6 62.713 68.974 1 T 6.471e+06 0.00e+00 a 0 0 0 0 >> 7 63.442 70.176 1 T 7.006e+06 0.00e+00 a 0 0 0 0 >> 8 70.217 63.003 1 T 8.922e+06 0.00e+00 a 0 0 0 0 >> 9 60.190 70.737 1 T 7.679e+06 0.00e+00 a 0 0 0 0 >> 11 28.476 26.454 1 T 1.825e+07 0.00e+00 a 0 0 0 0 >> 12 26.574 28.614 1 T 1.443e+07 0.00e+00 a 0 0 0 0 >> 14 28.495 36.698 1 T 5.521e+06 0.00e+00 a 0 0 0 0 >> 15 28.403 35.968 1 T 1.149e+07 0.00e+00 a 0 0 0 0 >> 16 26.728 35.851 1 T 1.685e+07 0.00e+00 a 0 0 0 0 >> 17 36.165 28.380 1 T 1.200e+07 0.00e+00 a 0 0 0 0 >> 22 35.819 26.705 1 T 1.672e+07 0.00e+00 a 0 0 0 0 >> 23 37.572 44.570 1 T 8.825e+06 0.00e+00 a 0 0 0 0 >> 24 44.031 35.819 1 T 1.206e+07 0.00e+00 a 0 0 0 0 >> 25 44.505 37.317 1 T 7.925e+06 0.00e+00 a 0 0 0 0 >> 27 46.180 37.399 1 T 7.460e+06 0.00e+00 a 0 0 0 0 >> 28 46.132 38.842 1 T 6.986e+06 0.00e+00 a 0 0 0 0 >> 29 46.234 36.017 1 T 4.252e+07 0.00e+00 a 0 0 0 0 >> 32 47.209 36.320 1 T 1.058e+07 0.00e+00 a 0 0 0 0 >> 33 37.003 50.950 1 T 9.819e+06 0.00e+00 a 0 0 0 0 >> 34 40.675 52.355 1 T 9.201e+06 0.00e+00 a 0 0 0 0 >> 35 51.130 36.540 1 T 8.288e+06 0.00e+00 a 0 0 0 0 >> 36 51.065 36.951 1 T 9.967e+06 0.00e+00 a 0 0 0 0 >> 37 50.984 35.350 1 T 2.185e+07 0.00e+00 a 0 0 0 0 >> 38 50.587 33.146 1 T 5.680e+06 0.00e+00 a 0 0 0 0 >> 39 50.003 34.492 1 T 1.212e+07 0.00e+00 a 0 0 0 0 >> 40 54.625 36.038 1 T 2.873e+07 0.00e+00 a 0 0 0 0 >> 41 55.807 36.103 1 T 8.239e+06 0.00e+00 a 0 0 0 0 >> 42 55.310 34.794 1 T 7.888e+06 0.00e+00 a 0 0 0 0 >> 45 50.900 48.178 1 T 1.235e+07 0.00e+00 a 0 0 0 0 >> 46 50.891 48.211 1 T 1.235e+07 0.00e+00 a 0 0 0 0 >> 47 51.880 45.483 1 T 2.981e+07 0.00e+00 a 0 0 0 0 >> 48 50.855 45.620 1 T 1.201e+07 0.00e+00 a 0 0 0 0 >> 49 51.241 47.037 1 T 3.400e+07 0.00e+00 a 0 0 0 0 >> 50 51.562 46.621 1 T 3.181e+07 0.00e+00 a 0 0 0 0 >> 51 52.161 47.034 1 T 2.659e+07 0.00e+00 a 0 0 0 0 >> 52 54.572 49.380 1 T 8.858e+06 0.00e+00 a 0 0 0 0 >> 53 55.124 50.962 1 T 9.681e+06 0.00e+00 a 0 0 0 0 >> 54 62.586 58.543 1 T 8.796e+06 0.00e+00 a 0 0 0 0 >> 55 62.580 58.437 1 T 9.157e+06 0.00e+00 a 0 0 0 0 >> 56 45.263 32.336 1 T 8.481e+06 0.00e+00 a 0 0 0 0 >> 57 45.260 32.257 1 T 8.474e+06 0.00e+00 a 0 0 0 0 >> 58 48.744 23.384 1 T 9.520e+06 0.00e+00 a 0 0 0 0 >> 59 50.454 22.366 1 T 8.268e+06 0.00e+00 a 0 0 0 0 >> 60 51.176 23.875 1 T 8.458e+06 0.00e+00 a 0 0 0 0 >> 61 49.474 24.392 1 T 6.627e+06 0.00e+00 a 0 0 0 0 >> 62 49.701 25.770 1 T 6.623e+06 0.00e+00 a 0 0 0 0 >> 63 46.507 24.130 1 T 6.416e+06 0.00e+00 a 0 0 0 0 >> 64 44.491 22.628 1 T 5.854e+06 0.00e+00 a 0 0 0 0 >> 65 52.470 24.083 1 T 7.119e+06 0.00e+00 a 0 0 0 0 >> 66 57.298 23.552 1 T 9.494e+06 0.00e+00 a 0 0 0 0 >> 67 57.048 24.272 1 T 8.991e+06 0.00e+00 a 0 0 0 0 >> 68 56.268 23.819 1 T 1.062e+07 0.00e+00 a 0 0 0 0 >> 69 52.248 28.847 1 T 2.817e+07 0.00e+00 a 0 0 0 0 >> 70 53.229 26.815 1 T 1.060e+07 0.00e+00 a 0 0 0 0 >> 71 51.914 27.213 1 T 2.958e+07 0.00e+00 a 0 0 0 0 >> 72 55.794 26.834 1 T 8.589e+06 0.00e+00 a 0 0 0 0 >> 73 55.782 26.776 1 T 8.585e+06 0.00e+00 a 0 0 0 0 >> 74 54.604 27.682 1 T 2.735e+07 0.00e+00 a 0 0 0 0 >> 75 54.287 28.642 1 T 1.610e+07 0.00e+00 a 0 0 0 0 >> 76 58.141 28.043 1 T 2.584e+07 0.00e+00 a 0 0 0 0 >> 77 58.149 27.992 1 T 2.591e+07 0.00e+00 a 0 0 0 0 >> 79 57.046 28.234 1 T 6.149e+07 0.00e+00 a 0 0 0 0 >> 81 56.139 28.545 1 T 2.307e+07 0.00e+00 a 0 0 0 0 >> 82 60.784 28.478 1 T 1.132e+07 0.00e+00 a 0 0 0 0 >> 83 59.586 28.383 1 T 1.439e+07 0.00e+00 a 0 0 0 0 >> 86 62.818 28.827 1 T 6.682e+06 0.00e+00 a 0 0 0 0 >> 87 62.836 28.700 1 T 6.462e+06 0.00e+00 a 0 0 0 0 >> 88 62.389 27.511 1 T 1.242e+07 0.00e+00 a 0 0 0 0 >> 89 62.390 25.857 1 T 5.292e+06 0.00e+00 a 0 0 0 0 >> 90 63.254 26.698 1 T 5.872e+06 0.00e+00 a 0 0 0 0 >> 91 61.404 26.655 1 T 1.378e+07 0.00e+00 a 0 0 0 0 >> 92 60.916 27.151 1 T 6.214e+06 0.00e+00 a 0 0 0 0 >> 93 55.817 43.282 1 T 1.570e+07 0.00e+00 a 0 0 0 0 >> 94 54.530 42.024 1 T 8.998e+06 0.00e+00 a 0 0 0 0 >> 95 55.179 42.678 1 T 7.311e+06 0.00e+00 a 0 0 0 0 >> 96 56.618 42.486 1 T 1.056e+07 0.00e+00 a 0 0 0 0 >> 97 57.770 42.914 1 T 9.486e+06 0.00e+00 a 0 0 0 0 >> 98 58.238 40.533 1 T 7.264e+06 0.00e+00 a 0 0 0 0 >> 99 62.203 42.317 1 T 6.474e+06 0.00e+00 a 0 0 0 0 >> 101 62.344 41.853 1 T 6.482e+06 0.00e+00 a 0 0 0 0 >> 104 62.466 45.023 1 T 1.112e+07 0.00e+00 a 0 0 0 0 >> 105 62.687 46.230 1 T 7.752e+06 0.00e+00 a 0 0 0 0 >> 106 61.103 47.510 1 T 1.143e+07 0.00e+00 a 0 0 0 0 >> 107 61.243 46.990 1 T 8.605e+06 0.00e+00 a 0 0 0 0 >> 108 59.374 48.045 1 T 6.524e+06 0.00e+00 a 0 0 0 0 >> 109 59.367 48.008 1 T 6.555e+06 0.00e+00 a 0 0 0 0 >> 110 59.683 46.153 1 T 4.704e+07 0.00e+00 a 0 0 0 0 >> 111 59.567 44.383 1 T 6.332e+06 0.00e+00 a 0 0 0 0 >> 112 59.111 43.461 1 T 6.841e+06 0.00e+00 a 0 0 0 0 >> 113 58.015 36.935 1 T 1.875e+07 0.00e+00 a 0 0 0 0 >> 114 57.904 35.876 1 T 1.684e+07 0.00e+00 a 0 0 0 0 >> 115 57.261 37.114 1 T 1.823e+07 0.00e+00 a 0 0 0 0 >> 116 56.912 35.896 1 T 2.122e+07 0.00e+00 a 0 0 0 0 >> 117 58.858 34.830 1 T 9.321e+06 0.00e+00 a 0 0 0 0 >> 118 59.048 33.768 1 T 7.650e+06 0.00e+00 a 0 0 0 0 >> 119 56.349 33.285 1 T 1.023e+07 0.00e+00 a 0 0 0 0 >> 120 57.742 33.183 1 T 8.060e+06 0.00e+00 a 0 0 0 0 >> 121 53.503 40.104 1 T 6.869e+06 0.00e+00 a 0 0 0 0 >> 122 54.099 40.477 1 T 6.142e+06 0.00e+00 a 0 0 0 0 >> 123 51.828 41.855 1 T 6.371e+06 0.00e+00 a 0 0 0 0 >> 124 52.812 42.907 1 T 7.253e+06 0.00e+00 a 0 0 0 0 >> 126 52.410 43.275 1 T 6.682e+06 0.00e+00 a 0 0 0 0 >> 127 52.419 57.973 1 T 1.833e+07 0.00e+00 a 0 0 0 0 >> 128 52.381 59.978 1 T 3.442e+07 0.00e+00 a 0 0 0 0 >> 129 52.208 56.934 1 T 7.305e+07 0.00e+00 a 0 0 0 0 >> 130 51.376 58.320 1 T 3.467e+07 0.00e+00 a 0 0 0 0 >> 131 51.168 59.222 1 T 1.078e+07 0.00e+00 a 0 0 0 0 >> 132 51.043 59.750 1 T 1.407e+07 0.00e+00 a 0 0 0 0 >> 133 50.386 56.921 1 T 1.952e+07 0.00e+00 a 0 0 0 0 >> 134 49.894 56.120 1 T 3.053e+07 0.00e+00 a 0 0 0 0 >> 135 52.299 55.296 1 T 6.858e+06 0.00e+00 a 0 0 0 0 >> 136 59.821 51.010 1 T 1.605e+07 0.00e+00 a 0 0 0 0 >> 137 58.358 51.287 1 T 3.436e+07 0.00e+00 a 0 0 0 0 >> 138 57.005 52.138 1 T 7.735e+07 0.00e+00 a 0 0 0 0 >> 139 60.080 52.279 1 T 2.933e+07 0.00e+00 a 0 0 0 0 >> 140 61.429 50.861 1 T 1.285e+07 0.00e+00 a 0 0 0 0 >> 141 51.036 61.272 1 T 8.292e+06 0.00e+00 a 0 0 0 0 >> 142 49.260 62.170 1 T 7.693e+06 0.00e+00 a 0 0 0 0 >> 143 50.999 63.068 1 T 2.705e+07 0.00e+00 a 0 0 0 0 >> 144 62.418 56.920 1 T 9.852e+06 0.00e+00 a 0 0 0 0 >> 145 61.417 58.826 1 T 8.889e+06 0.00e+00 a 0 0 0 0 >> 148 61.233 57.790 1 T 2.165e+07 0.00e+00 a 0 0 0 0 >> 149 61.195 56.715 1 T 2.176e+07 0.00e+00 a 0 0 0 0 >> 153 61.032 54.504 1 T 2.058e+07 0.00e+00 a 0 0 0 0 >> 154 61.293 55.495 1 T 9.746e+06 0.00e+00 a 0 0 0 0 >> 155 56.775 61.250 1 T 2.015e+07 0.00e+00 a 0 0 0 0 >> 156 56.482 59.580 1 T 1.955e+07 0.00e+00 a 0 0 0 0 >> 158 55.613 61.262 1 T 1.090e+07 0.00e+00 a 0 0 0 0 >> 160 54.639 60.928 1 T 2.078e+07 0.00e+00 a 0 0 0 0 >> 161 58.791 62.502 1 T 1.047e+07 0.00e+00 a 0 0 0 0 >> 162 54.957 64.511 1 T 7.935e+06 0.00e+00 a 0 0 0 0 >> 163 55.714 63.139 1 T 7.984e+06 0.00e+00 a 0 0 0 0 >> 164 63.551 55.139 1 T 9.495e+06 0.00e+00 a 0 0 0 0 >> 165 63.302 52.314 1 T 8.180e+06 0.00e+00 a 0 0 0 0 >> 166 63.100 50.945 1 T 2.329e+07 0.00e+00 a 0 0 0 0 >> 167 63.082 49.835 1 T 1.293e+07 0.00e+00 a 0 0 0 0 >> 168 54.070 62.467 1 T 8.918e+06 0.00e+00 a 0 0 0 0 >> 169 53.678 64.374 1 T 6.727e+06 0.00e+00 a 0 0 0 0 >> 170 65.061 53.287 1 T 6.334e+06 0.00e+00 a 0 0 0 0 >> 171 63.238 61.397 1 T 8.993e+06 0.00e+00 a 0 0 0 0 >> 172 58.407 46.025 1 T 2.690e+07 0.00e+00 a 0 0 0 0 >> 173 58.077 44.881 1 T 3.536e+07 0.00e+00 a 0 0 0 0 >> 174 57.185 47.919 1 T 1.882e+07 0.00e+00 a 0 0 0 0 >> 175 57.182 47.879 1 T 1.881e+07 0.00e+00 a 0 0 0 0 >> 176 56.994 46.068 1 T 6.574e+07 0.00e+00 a 0 0 0 0 >> 177 56.827 44.517 1 T 3.072e+07 0.00e+00 a 0 0 0 0 >> 178 55.758 47.413 1 T 1.607e+07 0.00e+00 a 0 0 0 0 >> 179 55.728 47.483 1 T 1.629e+07 0.00e+00 a 0 0 0 0 >> 180 55.543 43.915 1 T 1.322e+07 0.00e+00 a 0 0 0 0 >> 181 54.991 45.703 1 T 3.505e+07 0.00e+00 a 0 0 0 0 >> 182 54.420 46.794 1 T 1.916e+07 0.00e+00 a 0 0 0 0 >> 183 54.037 45.331 1 T 1.232e+07 0.00e+00 a 0 0 0 0 >> 184 61.299 44.082 1 T 1.060e+07 0.00e+00 a 0 0 0 0 >> 185 61.342 43.674 1 T 9.321e+06 0.00e+00 a 0 0 0 0 >> 187 48.056 56.938 1 T 1.554e+07 0.00e+00 a 0 0 0 0 >> 188 48.029 59.967 1 T 1.097e+07 0.00e+00 a 0 0 0 0 >> 189 47.892 54.739 1 T 1.096e+07 0.00e+00 a 0 0 0 0 >> 191 47.732 55.459 1 T 1.352e+07 0.00e+00 a 0 0 0 0 >> 193 47.649 61.049 1 T 8.960e+06 0.00e+00 a 0 0 0 0 >> 194 47.245 58.808 1 T 8.151e+06 0.00e+00 a 0 0 0 0 >> 197 47.173 61.604 1 T 5.406e+06 0.00e+00 a 0 0 0 0 >> 198 46.946 52.094 1 T 3.030e+07 0.00e+00 a 0 0 0 0 >> 199 46.860 57.029 1 T 5.157e+07 0.00e+00 a 0 0 0 0 >> 200 46.876 54.299 1 T 1.520e+07 0.00e+00 a 0 0 0 0 >> 202 46.789 51.491 1 T 3.276e+07 0.00e+00 a 0 0 0 0 >> 203 46.196 59.628 1 T 5.893e+07 0.00e+00 a 0 0 0 0 >> 204 46.124 58.359 1 T 3.224e+07 0.00e+00 a 0 0 0 0 >> 205 46.050 56.911 1 T 6.643e+07 0.00e+00 a 0 0 0 0 >> 206 45.726 54.935 1 T 3.550e+07 0.00e+00 a 0 0 0 0 >> 207 45.546 51.848 1 T 2.578e+07 0.00e+00 a 0 0 0 0 >> 208 44.644 60.457 1 T 9.488e+06 0.00e+00 a 0 0 0 0 >> 209 44.656 58.027 1 T 2.997e+07 0.00e+00 a 0 0 0 0 >> 210 44.587 56.743 1 T 3.998e+07 0.00e+00 a 0 0 0 0 >> 211 44.155 62.593 1 T 7.425e+06 0.00e+00 a 0 0 0 0 >> 212 44.135 61.290 1 T 1.162e+07 0.00e+00 a 0 0 0 0 >> 213 44.031 61.645 1 T 9.995e+06 0.00e+00 a 0 0 0 0 >> 214 43.658 59.331 1 T 5.793e+06 0.00e+00 a 0 0 0 0 >> 215 43.650 55.041 1 T 6.976e+06 0.00e+00 a 0 0 0 0 >> 217 43.490 55.798 1 T 6.298e+06 0.00e+00 a 0 0 0 0 >> 220 42.989 56.779 1 T 9.739e+06 0.00e+00 a 0 0 0 0 >> 221 42.854 59.375 1 T 5.910e+06 0.00e+00 a 0 0 0 0 >> 222 42.683 61.083 1 T 6.402e+06 0.00e+00 a 0 0 0 0 >> 223 42.621 56.332 1 T 1.086e+07 0.00e+00 a 0 0 0 0 >> 224 42.390 54.549 1 T 7.030e+06 0.00e+00 a 0 0 0 0 >> 225 42.411 54.500 1 T 7.070e+06 0.00e+00 a 0 0 0 0 >> 226 42.283 59.828 1 T 9.717e+06 0.00e+00 a 0 0 0 0 >> 227 42.296 51.470 1 T 5.547e+06 0.00e+00 a 0 0 0 0 >> 229 52.543 39.416 1 T 7.012e+06 0.00e+00 a 0 0 0 0 >> 230 52.397 40.518 1 T 8.552e+06 0.00e+00 a 0 0 0 0 >> 232 36.082 46.148 1 T 3.385e+07 0.00e+00 a 0 0 0 0 >> 233 36.063 44.586 1 T 8.299e+06 0.00e+00 a 0 0 0 0 >> 234 35.706 44.068 1 T 8.458e+06 0.00e+00 a 0 0 0 0 >> 235 35.405 50.958 1 T 1.848e+07 0.00e+00 a 0 0 0 0 >> 236 35.245 47.463 1 T 6.678e+06 0.00e+00 a 0 0 0 0 >> 237 35.185 47.331 1 T 6.939e+06 0.00e+00 a 0 0 0 0 >> 238 34.651 49.935 1 T 9.655e+06 0.00e+00 a 0 0 0 0 >> 239 34.038 45.760 1 T 7.438e+06 0.00e+00 a 0 0 0 0 >> 240 32.727 48.176 1 T 7.103e+06 0.00e+00 a 0 0 0 0 >> 241 45.684 33.286 1 T 5.948e+06 0.00e+00 a 0 0 0 0 >> 242 49.854 19.415 1 T 7.469e+06 0.00e+00 a 0 0 0 0 >> 243 21.828 40.474 1 T 6.192e+06 0.00e+00 a 0 0 0 0 >> 244 21.437 42.556 1 T 6.080e+06 0.00e+00 a 0 0 0 0 >> 245 22.681 46.367 1 T 6.762e+06 0.00e+00 a 0 0 0 0 >> 246 33.494 54.931 1 T 7.986e+06 0.00e+00 a 0 0 0 0 >> 247 33.397 57.467 1 T 6.787e+06 0.00e+00 a 0 0 0 0 >> 248 33.243 56.792 1 T 8.690e+06 0.00e+00 a 0 0 0 0 >> 249 37.177 57.291 1 T 2.050e+07 0.00e+00 a 0 0 0 0 >> 250 36.081 54.547 1 T 2.208e+07 0.00e+00 a 0 0 0 0 >> 251 36.078 54.515 1 T 2.205e+07 0.00e+00 a 0 0 0 0 >> 252 35.966 57.481 1 T 2.448e+07 0.00e+00 a 0 0 0 0 >> 253 35.968 57.275 1 T 2.428e+07 0.00e+00 a 0 0 0 0 >> 254 36.006 55.864 1 T 9.808e+06 0.00e+00 a 0 0 0 0 >> 255 27.845 62.461 1 T 1.089e+07 0.00e+00 a 0 0 0 0 >> 256 26.797 62.655 1 T 7.773e+06 0.00e+00 a 0 0 0 0 >> 257 26.650 61.278 1 T 1.669e+07 0.00e+00 a 0 0 0 0 >> 258 28.434 55.755 1 T 2.154e+07 0.00e+00 a 0 0 0 0 >> 259 28.392 55.281 1 T 2.034e+07 0.00e+00 a 0 0 0 0 >> 260 28.392 55.231 1 T 2.034e+07 0.00e+00 a 0 0 0 0 >> 261 28.275 56.985 1 T 4.929e+07 0.00e+00 a 0 0 0 0 >> 262 27.673 54.545 1 T 2.309e+07 0.00e+00 a 0 0 0 0 >> 263 27.677 54.508 1 T 2.312e+07 0.00e+00 a 0 0 0 0 >> 264 27.388 55.803 1 T 8.996e+06 0.00e+00 a 0 0 0 0 >> 266 28.688 54.245 1 T 1.204e+07 0.00e+00 a 0 0 0 0 >> 267 28.867 52.130 1 T 2.568e+07 0.00e+00 a 0 0 0 0 >> 268 28.693 51.079 1 T 9.302e+06 0.00e+00 a 0 0 0 0 >> 269 27.711 50.658 1 T 8.960e+06 0.00e+00 a 0 0 0 0 >> 270 27.274 51.978 1 T 2.599e+07 0.00e+00 a 0 0 0 0 >> 271 26.760 47.525 1 T 1.938e+07 0.00e+00 a 0 0 0 0 >> 272 47.598 26.779 1 T 2.294e+07 0.00e+00 a 0 0 0 0 >> 273 57.966 47.231 1 T 1.550e+07 0.00e+00 a 0 0 0 0 >> 274 32.244 19.462 1 T 6.895e+06 0.00e+00 a 0 0 0 0 >> 275 37.935 23.023 1 T 6.749e+06 0.00e+00 a 0 0 0 0 >> 277 59.360 21.581 1 T 9.684e+06 0.00e+00 a 0 0 0 0 >> 278 49.756 71.540 1 T 9.068e+06 0.00e+00 a 0 0 0 0 >> 279 48.148 70.646 1 T 7.735e+06 0.00e+00 a 0 0 0 0 >> 280 44.684 71.029 1 T 6.895e+06 0.00e+00 a 0 0 0 0 >> 281 49.102 67.949 1 T 6.976e+06 0.00e+00 a 0 0 0 0 >> 282 56.186 49.827 1 T 2.940e+07 0.00e+00 a 0 0 0 0 >> 284 59.718 56.168 1 T 1.811e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 9 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 9 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_10 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 400ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_5 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_10 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_10 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 10 >> _Spectral_peak_list.Sample_ID 5 >> _Spectral_peak_list.Sample_label $sample_5 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 10 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 62.571 58.842 1 T 2.372e+07 0.00e+00 a 0 0 0 0 >> 2 59.088 62.350 1 T 2.164e+07 0.00e+00 a 0 0 0 0 >> 3 59.527 64.517 1 T 1.701e+07 0.00e+00 a 0 0 0 0 >> 4 64.500 59.449 1 T 1.466e+07 0.00e+00 a 0 0 0 0 >> 5 56.253 60.146 1 T 3.200e+07 0.00e+00 a 0 0 0 0 >> 6 60.055 56.065 1 T 2.197e+07 0.00e+00 a 0 0 0 0 >> 7 57.870 56.079 1 T 3.397e+07 0.00e+00 a 0 0 0 0 >> 8 54.826 58.983 1 T 2.705e+07 0.00e+00 a 0 0 0 0 >> 9 59.027 55.005 1 T 2.615e+07 0.00e+00 a 0 0 0 0 >> 10 59.010 54.960 1 T 2.614e+07 0.00e+00 a 0 0 0 0 >> 11 53.856 59.870 1 T 1.651e+07 0.00e+00 a 0 0 0 0 >> 12 52.366 60.196 1 T 2.211e+07 0.00e+00 a 0 0 0 0 >> 13 47.975 60.130 1 T 2.533e+07 0.00e+00 a 0 0 0 0 >> 14 49.443 58.891 1 T 4.218e+07 0.00e+00 a 0 0 0 0 >> 15 51.224 59.305 1 T 4.265e+07 0.00e+00 a 0 0 0 0 >> 16 51.430 56.870 1 T 3.463e+07 0.00e+00 a 0 0 0 0 >> 17 50.389 56.995 1 T 4.226e+07 0.00e+00 a 0 0 0 0 >> 18 50.497 55.294 1 T 2.230e+07 0.00e+00 a 0 0 0 0 >> 19 52.412 54.544 1 T 3.046e+07 0.00e+00 a 0 0 0 0 >> 20 52.354 54.504 1 T 3.044e+07 0.00e+00 a 0 0 0 0 >> 21 49.445 52.369 1 T 2.495e+07 0.00e+00 a 0 0 0 0 >> 22 52.304 49.362 1 T 2.805e+07 0.00e+00 a 0 0 0 0 >> 23 52.302 49.302 1 T 2.754e+07 0.00e+00 a 0 0 0 0 >> 24 53.244 51.041 1 T 2.610e+07 0.00e+00 a 0 0 0 0 >> 25 55.225 50.991 1 T 2.894e+07 0.00e+00 a 0 0 0 0 >> 26 57.025 50.420 1 T 4.947e+07 0.00e+00 a 0 0 0 0 >> 27 56.854 51.436 1 T 3.715e+07 0.00e+00 a 0 0 0 0 >> 28 57.957 52.702 1 T 3.812e+07 0.00e+00 a 0 0 0 0 >> 29 56.899 54.238 1 T 4.474e+07 0.00e+00 a 0 0 0 0 >> 30 54.331 56.477 1 T 4.471e+07 0.00e+00 a 0 0 0 0 >> 31 54.316 56.532 1 T 4.492e+07 0.00e+00 a 0 0 0 0 >> 32 52.698 57.975 1 T 5.195e+07 0.00e+00 a 0 0 0 0 >> 33 52.678 57.922 1 T 5.192e+07 0.00e+00 a 0 0 0 0 >> 34 62.142 44.681 1 T 2.761e+07 0.00e+00 a 0 0 0 0 >> 35 62.140 44.633 1 T 2.754e+07 0.00e+00 a 0 0 0 0 >> 36 63.635 45.444 1 T 2.888e+07 0.00e+00 a 0 0 0 0 >> 37 62.901 46.066 1 T 2.052e+07 0.00e+00 a 0 0 0 0 >> 38 62.882 46.012 1 T 2.048e+07 0.00e+00 a 0 0 0 0 >> 41 46.043 62.957 1 T 3.114e+07 0.00e+00 a 0 0 0 0 >> 42 45.315 63.541 1 T 3.668e+07 0.00e+00 a 0 0 0 0 >> 43 48.012 70.716 1 T 3.172e+07 0.00e+00 a 0 0 0 0 >> 44 46.228 69.778 1 T 2.613e+07 0.00e+00 a 0 0 0 0 >> 45 44.591 71.271 1 T 2.485e+07 0.00e+00 a 0 0 0 0 >> 46 44.743 62.182 1 T 3.191e+07 0.00e+00 a 0 0 0 0 >> 47 45.124 61.487 1 T 1.587e+07 0.00e+00 a 0 0 0 0 >> 48 45.637 60.132 1 T 1.829e+07 0.00e+00 a 0 0 0 0 >> 49 60.130 48.044 1 T 2.207e+07 0.00e+00 a 0 0 0 0 >> 50 60.161 45.635 1 T 1.664e+07 0.00e+00 a 0 0 0 0 >> 51 58.912 49.474 1 T 5.253e+07 0.00e+00 a 0 0 0 0 >> 52 59.304 51.134 1 T 4.395e+07 0.00e+00 a 0 0 0 0 >> 53 59.228 52.604 1 T 2.114e+07 0.00e+00 a 0 0 0 0 >> 54 56.862 53.124 1 T 2.558e+07 0.00e+00 a 0 0 0 0 >> 55 51.257 53.338 1 T 5.765e+07 0.00e+00 a 0 0 0 0 >> 56 44.657 22.653 1 T 3.660e+07 0.00e+00 a 0 0 0 0 >> 57 46.515 22.645 1 T 1.841e+07 0.00e+00 a 0 0 0 0 >> 58 48.214 20.552 1 T 1.927e+07 0.00e+00 a 0 0 0 0 >> 59 50.018 19.474 1 T 2.042e+07 0.00e+00 a 0 0 0 0 >> 60 52.371 22.299 1 T 1.885e+07 0.00e+00 a 0 0 0 0 >> 61 51.192 23.914 1 T 4.996e+07 0.00e+00 a 0 0 0 0 >> 62 49.691 23.933 1 T 2.905e+07 0.00e+00 a 0 0 0 0 >> 63 55.651 23.801 1 T 1.674e+07 0.00e+00 a 0 0 0 0 >> 64 58.575 37.955 1 T 1.872e+07 0.00e+00 a 0 0 0 0 >> 66 58.843 33.425 1 T 3.460e+07 0.00e+00 a 0 0 0 0 >> 67 56.733 31.323 1 T 2.142e+07 0.00e+00 a 0 0 0 0 >> 68 56.737 31.276 1 T 2.146e+07 0.00e+00 a 0 0 0 0 >> 69 56.445 39.103 1 T 1.494e+07 0.00e+00 a 0 0 0 0 >> 70 58.301 39.417 1 T 1.534e+07 0.00e+00 a 0 0 0 0 >> 71 58.282 41.295 1 T 1.462e+07 0.00e+00 a 0 0 0 0 >> 73 54.676 47.602 1 T 3.445e+07 0.00e+00 a 0 0 0 0 >> 74 53.868 46.832 1 T 2.174e+07 0.00e+00 a 0 0 0 0 >> 75 54.958 45.768 1 T 2.595e+07 0.00e+00 a 0 0 0 0 >> 76 53.546 45.249 1 T 3.817e+07 0.00e+00 a 0 0 0 0 >> 77 55.487 46.616 1 T 2.280e+07 0.00e+00 a 0 0 0 0 >> 78 56.301 45.951 1 T 2.415e+07 0.00e+00 a 0 0 0 0 >> 79 57.404 46.134 1 T 3.430e+07 0.00e+00 a 0 0 0 0 >> 80 57.421 44.512 1 T 4.578e+07 0.00e+00 a 0 0 0 0 >> 81 51.350 42.616 1 T 2.941e+07 0.00e+00 a 0 0 0 0 >> 82 51.942 42.699 1 T 2.423e+07 0.00e+00 a 0 0 0 0 >> 83 52.156 46.081 1 T 7.418e+07 0.00e+00 a 0 0 0 0 >> 85 51.322 46.955 1 T 7.803e+07 0.00e+00 a 0 0 0 0 >> 86 51.298 47.000 1 T 7.796e+07 0.00e+00 a 0 0 0 0 >> 87 51.122 45.440 1 T 1.299e+08 0.00e+00 a 0 0 0 0 >> 88 47.565 54.684 1 T 4.224e+07 0.00e+00 a 0 0 0 0 >> 90 47.198 53.527 1 T 1.886e+07 0.00e+00 a 0 0 0 0 >> 91 46.592 53.923 1 T 1.898e+07 0.00e+00 a 0 0 0 0 >> 92 45.386 32.435 1 T 3.584e+07 0.00e+00 a 0 0 0 0 >> 93 46.035 32.625 1 T 2.686e+07 0.00e+00 a 0 0 0 0 >> 94 45.297 33.551 1 T 1.528e+07 0.00e+00 a 0 0 0 0 >> 96 34.062 29.178 1 T 2.148e+07 0.00e+00 a 0 0 0 0 >> 97 28.940 33.784 1 T 2.063e+07 0.00e+00 a 0 0 0 0 >> 98 28.922 33.700 1 T 2.073e+07 0.00e+00 a 0 0 0 0 >> 99 28.194 33.177 1 T 2.410e+07 0.00e+00 a 0 0 0 0 >> 100 23.984 33.047 1 T 1.977e+07 0.00e+00 a 0 0 0 0 >> 101 33.614 23.498 1 T 1.436e+07 0.00e+00 a 0 0 0 0 >> 103 22.697 46.464 1 T 1.566e+07 0.00e+00 a 0 0 0 0 >> 104 22.693 46.397 1 T 1.555e+07 0.00e+00 a 0 0 0 0 >> 105 22.760 44.614 1 T 3.049e+07 0.00e+00 a 0 0 0 0 >> 106 32.542 46.205 1 T 2.726e+07 0.00e+00 a 0 0 0 0 >> 107 32.329 45.364 1 T 2.631e+07 0.00e+00 a 0 0 0 0 >> 108 33.744 45.475 1 T 1.791e+07 0.00e+00 a 0 0 0 0 >> 111 35.745 46.936 1 T 1.878e+07 0.00e+00 a 0 0 0 0 >> 112 35.703 46.842 1 T 1.902e+07 0.00e+00 a 0 0 0 0 >> 113 39.863 51.181 1 T 2.035e+07 0.00e+00 a 0 0 0 0 >> 114 39.307 52.610 1 T 1.737e+07 0.00e+00 a 0 0 0 0 >> 115 52.904 40.372 1 T 1.521e+07 0.00e+00 a 0 0 0 0 >> 116 55.589 37.456 1 T 1.820e+07 0.00e+00 a 0 0 0 0 >> 117 33.491 58.877 1 T 3.981e+07 0.00e+00 a 0 0 0 0 >> 118 31.273 56.636 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 119 31.061 56.932 1 T 1.901e+07 0.00e+00 a 0 0 0 0 >> 120 38.622 56.234 1 T 1.894e+07 0.00e+00 a 0 0 0 0 >> 121 38.613 56.181 1 T 1.861e+07 0.00e+00 a 0 0 0 0 >> 122 37.079 56.774 1 T 1.852e+07 0.00e+00 a 0 0 0 0 >> 123 38.110 55.367 1 T 1.547e+07 0.00e+00 a 0 0 0 0 >> 124 42.346 55.331 1 T 1.722e+07 0.00e+00 a 0 0 0 0 >> 125 44.528 57.389 1 T 6.932e+07 0.00e+00 a 0 0 0 0 >> 126 45.966 56.567 1 T 2.483e+07 0.00e+00 a 0 0 0 0 >> 127 46.069 54.937 1 T 3.294e+07 0.00e+00 a 0 0 0 0 >> 128 45.352 53.693 1 T 4.128e+07 0.00e+00 a 0 0 0 0 >> 129 46.631 51.554 1 T 7.983e+07 0.00e+00 a 0 0 0 0 >> 130 45.483 51.106 1 T 1.387e+08 0.00e+00 a 0 0 0 0 >> 131 42.640 45.512 1 T 3.846e+07 0.00e+00 a 0 0 0 0 >> 132 45.846 42.625 1 T 4.554e+07 0.00e+00 a 0 0 0 0 >> 133 23.914 49.744 1 T 2.670e+07 0.00e+00 a 0 0 0 0 >> 134 23.928 51.080 1 T 3.220e+07 0.00e+00 a 0 0 0 0 >> 136 19.429 51.289 1 T 2.631e+07 0.00e+00 a 0 0 0 0 >> 137 63.053 53.404 1 T 1.703e+07 0.00e+00 a 0 0 0 0 >> 138 53.355 63.599 1 T 1.571e+07 0.00e+00 a 0 0 0 0 >> 139 71.214 44.529 1 T 1.464e+07 0.00e+00 a 0 0 0 0 >> 140 69.832 46.082 1 T 2.319e+07 0.00e+00 a 0 0 0 0 >> 141 70.889 47.875 1 T 1.615e+07 0.00e+00 a 0 0 0 0 >> 142 71.341 49.938 1 T 1.448e+07 0.00e+00 a 0 0 0 0 >> 143 71.379 51.158 1 T 1.654e+07 0.00e+00 a 0 0 0 0 >> 144 51.148 71.461 1 T 1.726e+07 0.00e+00 a 0 0 0 0 >> 145 52.262 73.500 1 T 1.813e+07 0.00e+00 a 0 0 0 0 >> 146 28.449 64.534 1 T 1.518e+07 0.00e+00 a 0 0 0 0 >> 147 64.104 28.764 1 T 1.515e+07 0.00e+00 a 0 0 0 0 >> 148 69.084 22.671 1 T 2.076e+07 0.00e+00 a 0 0 0 0 >> 149 22.894 69.356 1 T 1.789e+07 0.00e+00 a 0 0 0 0 >> 150 21.965 57.988 1 T 1.551e+07 0.00e+00 a 0 0 0 0 >> 151 21.955 57.925 1 T 1.521e+07 0.00e+00 a 0 0 0 0 >> 152 23.494 58.122 1 T 1.604e+07 0.00e+00 a 0 0 0 0 >> 153 25.234 51.122 1 T 1.535e+07 0.00e+00 a 0 0 0 0 >> 154 59.969 36.973 1 T 1.281e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 10 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 10 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_11 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 400ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_4 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_11 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_11 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 11 >> _Spectral_peak_list.Sample_ID 4 >> _Spectral_peak_list.Sample_label $sample_4 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 7 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 62.438 59.259 1 T 4.600e+07 0.00e+00 a 0 0 0 0 >> 2 64.835 61.953 1 T 4.137e+07 0.00e+00 a 0 0 0 0 >> 3 65.834 62.908 1 T 2.680e+07 0.00e+00 a 0 0 0 0 >> 4 67.443 62.503 1 T 2.263e+07 0.00e+00 a 0 0 0 0 >> 5 62.962 65.723 1 T 3.385e+07 0.00e+00 a 0 0 0 0 >> 6 67.860 59.792 1 T 1.908e+07 0.00e+00 a 0 0 0 0 >> 7 67.597 54.328 1 T 6.034e+07 0.00e+00 a 0 0 0 0 >> 8 72.426 58.236 1 T 3.121e+07 0.00e+00 a 0 0 0 0 >> 9 71.496 58.153 1 T 2.642e+07 0.00e+00 a 0 0 0 0 >> 11 71.522 56.918 1 T 2.561e+07 0.00e+00 a 0 0 0 0 >> 12 73.629 56.376 1 T 1.889e+07 0.00e+00 a 0 0 0 0 >> 13 72.582 54.936 1 T 2.702e+07 0.00e+00 a 0 0 0 0 >> 14 72.370 54.211 1 T 1.877e+07 0.00e+00 a 0 0 0 0 >> 15 70.188 53.886 1 T 5.095e+07 0.00e+00 a 0 0 0 0 >> 16 70.235 52.736 1 T 2.161e+07 0.00e+00 a 0 0 0 0 >> 17 65.787 55.640 1 T 3.518e+07 0.00e+00 a 0 0 0 0 >> 18 66.330 54.226 1 T 2.265e+07 0.00e+00 a 0 0 0 0 >> 19 54.330 67.487 1 T 3.546e+07 0.00e+00 a 0 0 0 0 >> 20 56.348 60.056 1 T 7.369e+07 0.00e+00 a 0 0 0 0 >> 21 60.143 56.272 1 T 7.930e+07 0.00e+00 a 0 0 0 0 >> 22 54.043 62.908 1 T 3.461e+07 0.00e+00 a 0 0 0 0 >> 23 70.982 56.092 1 T 1.970e+07 0.00e+00 a 0 0 0 0 >> 24 70.193 56.155 1 T 5.266e+07 0.00e+00 a 0 0 0 0 >> 25 69.280 55.608 1 T 1.839e+07 0.00e+00 a 0 0 0 0 >> 26 55.792 69.132 1 T 2.522e+07 0.00e+00 a 0 0 0 0 >> 27 56.293 70.080 1 T 3.872e+07 0.00e+00 a 0 0 0 0 >> 28 56.433 70.938 1 T 2.356e+07 0.00e+00 a 0 0 0 0 >> 29 56.971 71.298 1 T 2.638e+07 0.00e+00 a 0 0 0 0 >> 30 58.423 72.383 1 T 2.013e+07 0.00e+00 a 0 0 0 0 >> 31 54.929 72.580 1 T 2.756e+07 0.00e+00 a 0 0 0 0 >> 32 53.412 72.259 1 T 2.193e+07 0.00e+00 a 0 0 0 0 >> 33 54.059 70.129 1 T 2.060e+07 0.00e+00 a 0 0 0 0 >> 34 71.318 44.400 1 T 2.115e+07 0.00e+00 a 0 0 0 0 >> 35 72.207 41.165 1 T 2.385e+07 0.00e+00 a 0 0 0 0 >> 36 71.519 41.759 1 T 1.552e+07 0.00e+00 a 0 0 0 0 >> 37 73.652 42.609 1 T 2.170e+07 0.00e+00 a 0 0 0 0 >> 38 73.426 39.698 1 T 1.656e+07 0.00e+00 a 0 0 0 0 >> 39 69.535 39.843 1 T 1.642e+07 0.00e+00 a 0 0 0 0 >> 40 66.622 44.950 1 T 1.596e+07 0.00e+00 a 0 0 0 0 >> 41 66.349 44.161 1 T 1.987e+07 0.00e+00 a 0 0 0 0 >> 42 65.845 44.717 1 T 1.911e+07 0.00e+00 a 0 0 0 0 >> 43 63.437 44.860 1 T 1.946e+07 0.00e+00 a 0 0 0 0 >> 44 62.879 45.100 1 T 1.841e+07 0.00e+00 a 0 0 0 0 >> 45 62.378 41.936 1 T 2.793e+07 0.00e+00 a 0 0 0 0 >> 46 62.573 37.913 1 T 2.004e+07 0.00e+00 a 0 0 0 0 >> 47 64.715 37.046 1 T 2.375e+07 0.00e+00 a 0 0 0 0 >> 48 65.831 37.488 1 T 2.431e+07 0.00e+00 a 0 0 0 0 >> 49 67.644 35.138 1 T 2.089e+07 0.00e+00 a 0 0 0 0 >> 50 67.600 36.239 1 T 2.078e+07 0.00e+00 a 0 0 0 0 >> 51 67.446 32.667 1 T 2.291e+07 0.00e+00 a 0 0 0 0 >> 52 67.387 33.356 1 T 1.772e+07 0.00e+00 a 0 0 0 0 >> 53 71.470 33.174 1 T 4.039e+07 0.00e+00 a 0 0 0 0 >> 54 71.484 32.416 1 T 1.843e+07 0.00e+00 a 0 0 0 0 >> 55 70.238 36.955 1 T 5.736e+07 0.00e+00 a 0 0 0 0 >> 56 69.224 37.459 1 T 1.832e+07 0.00e+00 a 0 0 0 0 >> 57 70.200 36.542 1 T 3.947e+07 0.00e+00 a 0 0 0 0 >> 58 71.482 28.178 1 T 5.836e+07 0.00e+00 a 0 0 0 0 >> 59 70.869 31.230 1 T 2.774e+07 0.00e+00 a 0 0 0 0 >> 60 70.306 29.904 1 T 2.372e+07 0.00e+00 a 0 0 0 0 >> 61 70.245 30.966 1 T 1.649e+07 0.00e+00 a 0 0 0 0 >> 63 67.705 24.618 1 T 3.308e+07 0.00e+00 a 0 0 0 0 >> 64 67.656 27.042 1 T 1.573e+07 0.00e+00 a 0 0 0 0 >> 65 59.509 33.121 1 T 2.659e+07 0.00e+00 a 0 0 0 0 >> 66 60.096 31.257 1 T 2.025e+07 0.00e+00 a 0 0 0 0 >> 67 57.452 24.252 1 T 2.268e+07 0.00e+00 a 0 0 0 0 >> 68 56.328 20.704 1 T 1.881e+07 0.00e+00 a 0 0 0 0 >> 69 53.967 19.163 1 T 2.348e+07 0.00e+00 a 0 0 0 0 >> 70 56.832 18.294 1 T 2.183e+07 0.00e+00 a 0 0 0 0 >> 71 55.111 16.969 1 T 3.088e+07 0.00e+00 a 0 0 0 0 >> 72 57.298 17.211 1 T 2.427e+07 0.00e+00 a 0 0 0 0 >> 73 56.850 14.285 1 T 2.162e+07 0.00e+00 a 0 0 0 0 >> 74 50.147 15.381 1 T 1.795e+07 0.00e+00 a 0 0 0 0 >> 75 69.955 14.445 1 T 3.262e+07 0.00e+00 a 0 0 0 0 >> 76 62.529 56.872 1 T 2.976e+07 0.00e+00 a 0 0 0 0 >> 77 62.781 58.317 1 T 2.700e+07 0.00e+00 a 0 0 0 0 >> 78 59.408 62.325 1 T 2.722e+07 0.00e+00 a 0 0 0 0 >> 79 62.474 55.733 1 T 2.372e+07 0.00e+00 a 0 0 0 0 >> 80 62.469 54.871 1 T 2.342e+07 0.00e+00 a 0 0 0 0 >> 81 63.614 55.417 1 T 1.849e+07 0.00e+00 a 0 0 0 0 >> 82 64.630 55.145 1 T 2.685e+07 0.00e+00 a 0 0 0 0 >> 83 64.376 54.740 1 T 2.829e+07 0.00e+00 a 0 0 0 0 >> 84 62.908 54.021 1 T 4.116e+07 0.00e+00 a 0 0 0 0 >> 85 63.643 53.954 1 T 3.218e+07 0.00e+00 a 0 0 0 0 >> 86 63.542 53.260 1 T 2.968e+07 0.00e+00 a 0 0 0 0 >> 87 64.686 52.679 1 T 1.920e+07 0.00e+00 a 0 0 0 0 >> 88 62.402 52.268 1 T 4.404e+07 0.00e+00 a 0 0 0 0 >> 89 59.453 52.749 1 T 4.109e+07 0.00e+00 a 0 0 0 0 >> 90 60.258 51.132 1 T 2.738e+07 0.00e+00 a 0 0 0 0 >> 91 60.078 53.878 1 T 4.145e+07 0.00e+00 a 0 0 0 0 >> 92 59.653 55.293 1 T 1.868e+07 0.00e+00 a 0 0 0 0 >> 93 53.959 59.979 1 T 2.800e+07 0.00e+00 a 0 0 0 0 >> 96 58.113 52.782 1 T 3.979e+07 0.00e+00 a 0 0 0 0 >> 97 52.637 57.980 1 T 3.111e+07 0.00e+00 a 0 0 0 0 >> 98 52.813 59.380 1 T 4.188e+07 0.00e+00 a 0 0 0 0 >> 99 58.235 53.787 1 T 3.718e+07 0.00e+00 a 0 0 0 0 >> 100 53.521 57.681 1 T 2.087e+07 0.00e+00 a 0 0 0 0 >> 101 53.857 58.352 1 T 1.663e+07 0.00e+00 a 0 0 0 0 >> 104 52.439 62.380 1 T 2.483e+07 0.00e+00 a 0 0 0 0 >> 106 51.232 60.131 1 T 1.833e+07 0.00e+00 a 0 0 0 0 >> 107 53.300 63.500 1 T 1.892e+07 0.00e+00 a 0 0 0 0 >> 108 54.121 63.479 1 T 2.741e+07 0.00e+00 a 0 0 0 0 >> 109 55.455 63.560 1 T 2.208e+07 0.00e+00 a 0 0 0 0 >> 110 55.027 62.580 1 T 2.462e+07 0.00e+00 a 0 0 0 0 >> 111 55.704 65.674 1 T 2.187e+07 0.00e+00 a 0 0 0 0 >> 112 59.479 39.127 1 T 2.697e+07 0.00e+00 a 0 0 0 0 >> 113 60.147 36.954 1 T 5.303e+07 0.00e+00 a 0 0 0 0 >> 114 60.046 36.367 1 T 5.117e+07 0.00e+00 a 0 0 0 0 >> 115 60.849 36.112 1 T 1.803e+07 0.00e+00 a 0 0 0 0 >> 117 61.361 35.979 1 T 1.987e+07 0.00e+00 a 0 0 0 0 >> 118 62.444 35.541 1 T 1.971e+07 0.00e+00 a 0 0 0 0 >> 119 58.332 27.156 1 T 1.952e+07 0.00e+00 a 0 0 0 0 >> 120 58.203 26.321 1 T 3.665e+07 0.00e+00 a 0 0 0 0 >> 121 57.586 29.439 1 T 2.634e+07 0.00e+00 a 0 0 0 0 >> 122 56.027 23.978 1 T 2.810e+07 0.00e+00 a 0 0 0 0 >> 123 55.289 24.504 1 T 2.515e+07 0.00e+00 a 0 0 0 0 >> 124 55.057 24.083 1 T 2.839e+07 0.00e+00 a 0 0 0 0 >> 125 54.356 23.896 1 T 2.395e+07 0.00e+00 a 0 0 0 0 >> 126 53.288 23.894 1 T 4.624e+07 0.00e+00 a 0 0 0 0 >> 127 52.632 29.821 1 T 3.134e+07 0.00e+00 a 0 0 0 0 >> 128 52.343 28.754 1 T 3.488e+07 0.00e+00 a 0 0 0 0 >> 129 52.420 27.342 1 T 2.108e+07 0.00e+00 a 0 0 0 0 >> 131 52.437 35.928 1 T 2.897e+07 0.00e+00 a 0 0 0 0 >> 132 52.509 34.974 1 T 2.539e+07 0.00e+00 a 0 0 0 0 >> 133 52.502 33.984 1 T 4.099e+07 0.00e+00 a 0 0 0 0 >> 134 51.748 40.682 1 T 2.114e+07 0.00e+00 a 0 0 0 0 >> 135 51.649 39.525 1 T 2.237e+07 0.00e+00 a 0 0 0 0 >> 136 52.616 37.093 1 T 3.300e+07 0.00e+00 a 0 0 0 0 >> 137 52.465 37.365 1 T 3.602e+07 0.00e+00 a 0 0 0 0 >> 138 54.358 46.670 1 T 2.589e+07 0.00e+00 a 0 0 0 0 >> 139 54.692 46.041 1 T 2.569e+07 0.00e+00 a 0 0 0 0 >> 140 56.747 44.933 1 T 1.759e+07 0.00e+00 a 0 0 0 0 >> 141 42.774 24.117 1 T 4.346e+07 0.00e+00 a 0 0 0 0 >> 142 39.780 24.070 1 T 2.723e+07 0.00e+00 a 0 0 0 0 >> 143 39.020 24.190 1 T 1.700e+07 0.00e+00 a 0 0 0 0 >> 144 37.946 24.503 1 T 2.199e+07 0.00e+00 a 0 0 0 0 >> 145 37.721 23.943 1 T 3.630e+07 0.00e+00 a 0 0 0 0 >> 146 37.514 22.729 1 T 1.852e+07 0.00e+00 a 0 0 0 0 >> 147 42.034 18.321 1 T 2.335e+07 0.00e+00 a 0 0 0 0 >> 148 44.691 15.099 1 T 1.711e+07 0.00e+00 a 0 0 0 0 >> 149 24.201 14.526 1 T 1.744e+07 0.00e+00 a 0 0 0 0 >> 150 22.842 14.547 1 T 2.364e+07 0.00e+00 a 0 0 0 0 >> 151 22.304 19.537 1 T 2.552e+07 0.00e+00 a 0 0 0 0 >> 152 24.794 20.992 1 T 1.793e+07 0.00e+00 a 0 0 0 0 >> 153 24.239 20.704 1 T 2.285e+07 0.00e+00 a 0 0 0 0 >> 154 24.495 20.102 1 T 1.793e+07 0.00e+00 a 0 0 0 0 >> 155 28.416 23.415 1 T 1.985e+07 0.00e+00 a 0 0 0 0 >> 156 28.373 24.065 1 T 4.698e+07 0.00e+00 a 0 0 0 0 >> 157 28.350 24.541 1 T 2.583e+07 0.00e+00 a 0 0 0 0 >> 158 23.970 28.349 1 T 2.629e+07 0.00e+00 a 0 0 0 0 >> 159 33.231 23.893 1 T 2.596e+07 0.00e+00 a 0 0 0 0 >> 160 32.659 23.534 1 T 1.776e+07 0.00e+00 a 0 0 0 0 >> 161 32.539 23.978 1 T 2.612e+07 0.00e+00 a 0 0 0 0 >> 162 34.179 17.219 1 T 2.094e+07 0.00e+00 a 0 0 0 0 >> 163 33.207 17.205 1 T 3.216e+07 0.00e+00 a 0 0 0 0 >> 164 33.521 17.869 1 T 1.762e+07 0.00e+00 a 0 0 0 0 >> 165 39.681 16.163 1 T 1.647e+07 0.00e+00 a 0 0 0 0 >> 166 64.563 60.680 1 T 2.181e+07 0.00e+00 a 0 0 0 0 >> 167 60.767 69.557 1 T 1.967e+07 0.00e+00 a 0 0 0 0 >> 168 59.425 70.343 1 T 4.400e+07 0.00e+00 a 0 0 0 0 >> 169 61.350 72.945 1 T 2.258e+07 0.00e+00 a 0 0 0 0 >> 170 61.351 72.032 1 T 1.957e+07 0.00e+00 a 0 0 0 0 >> 171 72.313 60.641 1 T 1.904e+07 0.00e+00 a 0 0 0 0 >> 172 72.074 60.900 1 T 2.143e+07 0.00e+00 a 0 0 0 0 >> 173 72.563 61.786 1 T 2.399e+07 0.00e+00 a 0 0 0 0 >> 174 69.322 62.866 1 T 3.202e+07 0.00e+00 a 0 0 0 0 >> 175 69.977 65.705 1 T 1.890e+07 0.00e+00 a 0 0 0 0 >> 176 70.745 67.333 1 T 1.820e+07 0.00e+00 a 0 0 0 0 >> 179 66.818 52.635 1 T 1.793e+07 0.00e+00 a 0 0 0 0 >> 182 69.206 60.669 1 T 1.846e+07 0.00e+00 a 0 0 0 0 >> 183 70.330 59.256 1 T 6.085e+07 0.00e+00 a 0 0 0 0 >> 184 60.215 35.571 1 T 2.271e+07 0.00e+00 a 0 0 0 0 >> 185 41.620 36.228 1 T 2.172e+07 0.00e+00 a 0 0 0 0 >> 186 42.091 36.591 1 T 2.043e+07 0.00e+00 a 0 0 0 0 >> 188 45.492 34.829 1 T 2.025e+07 0.00e+00 a 0 0 0 0 >> 189 39.364 42.872 1 T 2.727e+07 0.00e+00 a 0 0 0 0 >> 190 45.111 39.090 1 T 1.774e+07 0.00e+00 a 0 0 0 0 >> 191 44.993 38.676 1 T 2.487e+07 0.00e+00 a 0 0 0 0 >> 192 44.967 38.352 1 T 2.324e+07 0.00e+00 a 0 0 0 0 >> 193 44.692 37.123 1 T 2.205e+07 0.00e+00 a 0 0 0 0 >> 194 46.846 28.382 1 T 1.992e+07 0.00e+00 a 0 0 0 0 >> 195 45.111 28.210 1 T 3.312e+07 0.00e+00 a 0 0 0 0 >> 196 28.230 45.185 1 T 2.318e+07 0.00e+00 a 0 0 0 0 >> 197 39.676 29.847 1 T 2.157e+07 0.00e+00 a 0 0 0 0 >> 198 28.324 44.829 1 T 2.085e+07 0.00e+00 a 0 0 0 0 >> 199 24.123 42.599 1 T 3.950e+07 0.00e+00 a 0 0 0 0 >> 200 24.145 39.633 1 T 2.331e+07 0.00e+00 a 0 0 0 0 >> 201 24.187 37.662 1 T 3.484e+07 0.00e+00 a 0 0 0 0 >> 202 24.223 36.979 1 T 2.132e+07 0.00e+00 a 0 0 0 0 >> 203 24.702 34.951 1 T 1.841e+07 0.00e+00 a 0 0 0 0 >> 204 55.133 30.153 1 T 2.648e+07 0.00e+00 a 0 0 0 0 >> 205 55.083 30.300 1 T 2.697e+07 0.00e+00 a 0 0 0 0 >> 206 55.437 28.488 1 T 4.090e+07 0.00e+00 a 0 0 0 0 >> 207 59.434 28.270 1 T 4.485e+07 0.00e+00 a 0 0 0 0 >> 208 47.283 21.737 1 T 1.796e+07 0.00e+00 a 0 0 0 0 >> 209 42.529 34.218 1 T 1.822e+07 0.00e+00 a 0 0 0 0 >> 210 42.848 33.776 1 T 1.912e+07 0.00e+00 a 0 0 0 0 >> 211 42.556 33.088 1 T 1.929e+07 0.00e+00 a 0 0 0 0 >> 214 42.735 35.694 1 T 2.507e+07 0.00e+00 a 0 0 0 0 >> 215 34.424 23.348 1 T 2.780e+07 0.00e+00 a 0 0 0 0 >> 218 60.203 42.811 1 T 2.797e+07 0.00e+00 a 0 0 0 0 >> 219 42.765 60.133 1 T 2.587e+07 0.00e+00 a 0 0 0 0 >> 220 37.617 62.940 1 T 2.184e+07 0.00e+00 a 0 0 0 0 >> 221 35.985 60.847 1 T 2.099e+07 0.00e+00 a 0 0 0 0 >> 222 38.030 63.491 1 T 1.881e+07 0.00e+00 a 0 0 0 0 >> 223 33.065 59.322 1 T 2.647e+07 0.00e+00 a 0 0 0 0 >> 224 31.836 58.931 1 T 2.120e+07 0.00e+00 a 0 0 0 0 >> 225 31.111 60.101 1 T 2.740e+07 0.00e+00 a 0 0 0 0 >> 226 42.092 71.542 1 T 2.714e+07 0.00e+00 a 0 0 0 0 >> 227 42.707 70.849 1 T 1.971e+07 0.00e+00 a 0 0 0 0 >> 228 37.544 69.680 1 T 2.426e+07 0.00e+00 a 0 0 0 0 >> 229 37.559 69.275 1 T 3.111e+07 0.00e+00 a 0 0 0 0 >> 230 37.088 70.178 1 T 6.842e+07 0.00e+00 a 0 0 0 0 >> 231 33.174 71.451 1 T 2.725e+07 0.00e+00 a 0 0 0 0 >> 232 32.454 71.467 1 T 1.679e+07 0.00e+00 a 0 0 0 0 >> 233 28.319 71.394 1 T 6.854e+07 0.00e+00 a 0 0 0 0 >> 234 29.989 70.356 1 T 3.385e+07 0.00e+00 a 0 0 0 0 >> 235 64.704 29.857 1 T 2.625e+07 0.00e+00 a 0 0 0 0 >> 236 29.934 64.581 1 T 1.594e+07 0.00e+00 a 0 0 0 0 >> 237 28.253 60.875 1 T 2.454e+07 0.00e+00 a 0 0 0 0 >> 238 28.306 59.386 1 T 4.147e+07 0.00e+00 a 0 0 0 0 >> 239 28.395 55.367 1 T 2.210e+07 0.00e+00 a 0 0 0 0 >> 240 29.959 52.777 1 T 2.888e+07 0.00e+00 a 0 0 0 0 >> 241 29.190 52.378 1 T 2.885e+07 0.00e+00 a 0 0 0 0 >> 242 27.156 52.365 1 T 2.589e+07 0.00e+00 a 0 0 0 0 >> 243 24.356 57.499 1 T 3.653e+07 0.00e+00 a 0 0 0 0 >> 244 24.287 56.060 1 T 2.066e+07 0.00e+00 a 0 0 0 0 >> 245 24.257 56.649 1 T 2.142e+07 0.00e+00 a 0 0 0 0 >> 246 24.211 55.053 1 T 3.316e+07 0.00e+00 a 0 0 0 0 >> 247 24.152 54.433 1 T 3.418e+07 0.00e+00 a 0 0 0 0 >> 248 24.004 53.244 1 T 6.336e+07 0.00e+00 a 0 0 0 0 >> 249 18.375 56.933 1 T 3.145e+07 0.00e+00 a 0 0 0 0 >> 250 17.244 65.651 1 T 1.842e+07 0.00e+00 a 0 0 0 0 >> 251 16.942 67.944 1 T 1.650e+07 0.00e+00 a 0 0 0 0 >> 252 68.102 16.966 1 T 1.492e+07 0.00e+00 a 0 0 0 0 >> 253 67.229 18.377 1 T 1.574e+07 0.00e+00 a 0 0 0 0 >> 254 65.699 16.654 1 T 1.598e+07 0.00e+00 a 0 0 0 0 >> 256 37.628 65.689 1 T 3.390e+07 0.00e+00 a 0 0 0 0 >> 257 45.196 62.875 1 T 1.859e+07 0.00e+00 a 0 0 0 0 >> 258 46.274 66.778 1 T 1.505e+07 0.00e+00 a 0 0 0 0 >> 259 44.904 66.913 1 T 1.496e+07 0.00e+00 a 0 0 0 0 >> 260 43.618 66.670 1 T 1.583e+07 0.00e+00 a 0 0 0 0 >> 261 42.185 62.345 1 T 1.975e+07 0.00e+00 a 0 0 0 0 >> 262 42.100 62.384 1 T 1.975e+07 0.00e+00 a 0 0 0 0 >> 263 41.976 62.444 1 T 1.995e+07 0.00e+00 a 0 0 0 0 >> 264 68.173 13.863 1 T 1.843e+07 0.00e+00 a 0 0 0 0 >> 265 20.673 68.585 1 T 1.921e+07 0.00e+00 a 0 0 0 0 >> 266 37.184 52.789 1 T 5.816e+07 0.00e+00 a 0 0 0 0 >> 267 33.955 52.443 1 T 5.192e+07 0.00e+00 a 0 0 0 0 >> 268 35.177 52.044 1 T 2.210e+07 0.00e+00 a 0 0 0 0 >> 269 24.586 67.393 1 T 2.047e+07 0.00e+00 a 0 0 0 0 >> 270 26.382 58.197 1 T 2.953e+07 0.00e+00 a 0 0 0 0 >> 271 37.114 42.815 1 T 2.214e+07 0.00e+00 a 0 0 0 0 >> 272 37.103 42.859 1 T 2.217e+07 0.00e+00 a 0 0 0 0 >> 273 36.378 41.494 1 T 2.055e+07 0.00e+00 a 0 0 0 0 >> 274 42.804 37.066 1 T 3.445e+07 0.00e+00 a 0 0 0 0 >> 275 66.428 58.772 1 T 2.353e+07 0.00e+00 a 0 0 0 0 >> 276 58.767 66.127 1 T 1.881e+07 0.00e+00 a 0 0 0 0 >> 277 55.320 51.075 1 T 3.542e+07 0.00e+00 a 0 0 0 0 >> 278 51.228 55.206 1 T 2.156e+07 0.00e+00 a 0 0 0 0 >> 279 24.581 71.433 1 T 2.715e+07 0.00e+00 a 0 0 0 0 >> 280 24.585 62.823 1 T 2.547e+07 0.00e+00 a 0 0 0 0 >> 281 71.426 24.561 1 T 1.809e+07 0.00e+00 a 0 0 0 0 >> 282 36.342 59.923 1 T 4.500e+07 0.00e+00 a 0 0 0 0 >> 283 36.318 52.396 1 T 3.091e+07 0.00e+00 a 0 0 0 0 >> 284 14.531 39.374 1 T 1.818e+07 0.00e+00 a 0 0 0 0 >> 285 62.555 67.422 1 T 1.670e+07 0.00e+00 a 0 0 0 0 >> 286 22.468 57.983 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 287 22.412 56.431 1 T 1.865e+07 0.00e+00 a 0 0 0 0 >> 288 22.415 56.377 1 T 1.858e+07 0.00e+00 a 0 0 0 0 >> 289 14.531 69.767 1 T 2.843e+07 0.00e+00 a 0 0 0 0 >> 290 62.590 32.145 1 T 2.906e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 11 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 11 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_12 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 400ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_3 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_12 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_12 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 12 >> _Spectral_peak_list.Sample_ID 3 >> _Spectral_peak_list.Sample_label $sample_3 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 6 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 1 63.455 50.007 1 T 1.955e+07 0.00e+00 a 0 0 0 0 >> 2 62.838 50.461 1 T 2.748e+07 0.00e+00 a 0 0 0 0 >> 3 64.547 51.261 1 T 1.420e+07 0.00e+00 a 0 0 0 0 >> 4 64.557 50.389 1 T 1.169e+07 0.00e+00 a 0 0 0 0 >> 5 64.591 45.438 1 T 1.519e+07 0.00e+00 a 0 0 0 0 >> 6 63.636 45.413 1 T 1.624e+07 0.00e+00 a 0 0 0 0 >> 7 63.166 44.257 1 T 8.685e+06 0.00e+00 a 0 0 0 0 >> 8 62.220 44.654 1 T 1.336e+07 0.00e+00 a 0 0 0 0 >> 9 62.111 44.232 1 T 1.209e+07 0.00e+00 a 0 0 0 0 >> 10 61.788 43.975 1 T 9.466e+06 0.00e+00 a 0 0 0 0 >> 11 61.311 44.270 1 T 1.365e+07 0.00e+00 a 0 0 0 0 >> 12 61.210 43.998 1 T 1.206e+07 0.00e+00 a 0 0 0 0 >> 14 60.954 44.677 1 T 8.568e+06 0.00e+00 a 0 0 0 0 >> 15 61.414 43.231 1 T 1.181e+07 0.00e+00 a 0 0 0 0 >> 16 61.278 42.858 1 T 1.074e+07 0.00e+00 a 0 0 0 0 >> 17 59.952 44.828 1 T 1.517e+07 0.00e+00 a 0 0 0 0 >> 18 59.790 47.196 1 T 2.204e+07 0.00e+00 a 0 0 0 0 >> 19 58.908 49.498 1 T 1.903e+07 0.00e+00 a 0 0 0 0 >> 20 57.194 48.141 1 T 1.341e+07 0.00e+00 a 0 0 0 0 >> 21 55.860 47.625 1 T 1.534e+07 0.00e+00 a 0 0 0 0 >> 22 56.178 49.938 1 T 3.701e+07 0.00e+00 a 0 0 0 0 >> 23 57.017 50.461 1 T 2.105e+07 0.00e+00 a 0 0 0 0 >> 24 61.353 51.070 1 T 2.631e+07 0.00e+00 a 0 0 0 0 >> 25 61.442 52.807 1 T 1.739e+07 0.00e+00 a 0 0 0 0 >> 28 64.435 59.271 1 T 9.913e+06 0.00e+00 a 0 0 0 0 >> 30 63.575 57.642 1 T 1.554e+07 0.00e+00 a 0 0 0 0 >> 31 55.085 49.948 1 T 1.268e+07 0.00e+00 a 0 0 0 0 >> 32 58.414 51.444 1 T 3.706e+07 0.00e+00 a 0 0 0 0 >> 33 57.163 51.260 1 T 7.692e+07 0.00e+00 a 0 0 0 0 >> 34 55.059 51.131 1 T 4.109e+07 0.00e+00 a 0 0 0 0 >> 35 53.225 51.171 1 T 5.868e+07 0.00e+00 a 0 0 0 0 >> 36 59.556 51.131 1 T 4.369e+07 0.00e+00 a 0 0 0 0 >> 37 60.925 51.825 1 T 1.801e+07 0.00e+00 a 0 0 0 0 >> 38 60.021 52.319 1 T 4.676e+07 0.00e+00 a 0 0 0 0 >> 39 60.548 52.626 1 T 1.247e+07 0.00e+00 a 0 0 0 0 >> 40 57.120 55.112 1 T 1.084e+08 0.00e+00 a 0 0 0 0 >> 41 56.938 53.268 1 T 3.990e+07 0.00e+00 a 0 0 0 0 >> 42 58.240 52.708 1 T 3.484e+07 0.00e+00 a 0 0 0 0 >> 43 58.015 52.370 1 T 3.600e+07 0.00e+00 a 0 0 0 0 >> 44 57.077 52.314 1 T 8.595e+07 0.00e+00 a 0 0 0 0 >> 45 54.449 52.356 1 T 4.999e+07 0.00e+00 a 0 0 0 0 >> 46 55.223 52.257 1 T 2.443e+07 0.00e+00 a 0 0 0 0 >> 47 55.631 53.018 1 T 1.448e+07 0.00e+00 a 0 0 0 0 >> 48 53.472 52.390 1 T 7.680e+07 0.00e+00 a 0 0 0 0 >> 49 54.186 51.749 1 T 2.336e+07 0.00e+00 a 0 0 0 0 >> 50 52.153 53.409 1 T 3.545e+07 0.00e+00 a 0 0 0 0 >> 51 52.448 53.823 1 T 3.752e+07 0.00e+00 a 0 0 0 0 >> 52 51.728 54.498 1 T 2.678e+07 0.00e+00 a 0 0 0 0 >> 53 51.563 53.803 1 T 2.792e+07 0.00e+00 a 0 0 0 0 >> 54 51.267 55.057 1 T 4.591e+07 0.00e+00 a 0 0 0 0 >> 55 51.069 54.584 1 T 2.518e+07 0.00e+00 a 0 0 0 0 >> 56 51.305 53.325 1 T 4.657e+07 0.00e+00 a 0 0 0 0 >> 57 51.046 53.910 1 T 2.241e+07 0.00e+00 a 0 0 0 0 >> 58 50.923 53.855 1 T 2.299e+07 0.00e+00 a 0 0 0 0 >> 59 49.427 52.368 1 T 2.195e+07 0.00e+00 a 0 0 0 0 >> 60 50.201 52.237 1 T 1.250e+07 0.00e+00 a 0 0 0 0 >> 61 49.742 51.727 1 T 2.014e+07 0.00e+00 a 0 0 0 0 >> 62 49.792 51.097 1 T 6.511e+07 0.00e+00 a 0 0 0 0 >> 63 51.057 49.910 1 T 5.618e+07 0.00e+00 a 0 0 0 0 >> 64 52.404 49.533 1 T 2.010e+07 0.00e+00 a 0 0 0 0 >> 65 60.111 50.655 1 T 1.306e+07 0.00e+00 a 0 0 0 0 >> 66 52.296 59.636 1 T 2.253e+07 0.00e+00 a 0 0 0 0 >> 67 51.404 58.425 1 T 3.328e+07 0.00e+00 a 0 0 0 0 >> 68 51.223 59.408 1 T 4.381e+07 0.00e+00 a 0 0 0 0 >> 69 51.091 59.894 1 T 2.046e+07 0.00e+00 a 0 0 0 0 >> 70 51.310 57.621 1 T 5.196e+07 0.00e+00 a 0 0 0 0 >> 71 51.327 57.085 1 T 8.461e+07 0.00e+00 a 0 0 0 0 >> 72 50.564 57.035 1 T 1.710e+07 0.00e+00 a 0 0 0 0 >> 73 52.427 56.272 1 T 4.063e+07 0.00e+00 a 0 0 0 0 >> 74 52.306 57.060 1 T 9.059e+07 0.00e+00 a 0 0 0 0 >> 75 52.519 58.268 1 T 3.836e+07 0.00e+00 a 0 0 0 0 >> 76 53.379 56.918 1 T 5.247e+07 0.00e+00 a 0 0 0 0 >> 77 53.184 56.050 1 T 2.785e+07 0.00e+00 a 0 0 0 0 >> 78 53.233 55.316 1 T 2.549e+07 0.00e+00 a 0 0 0 0 >> 79 54.322 57.091 1 T 6.520e+07 0.00e+00 a 0 0 0 0 >> 80 54.030 56.748 1 T 5.697e+07 0.00e+00 a 0 0 0 0 >> 81 54.774 56.147 1 T 1.322e+08 0.00e+00 a 0 0 0 0 >> 82 54.507 57.788 1 T 1.912e+07 0.00e+00 a 0 0 0 0 >> 83 54.275 58.475 1 T 1.215e+07 0.00e+00 a 0 0 0 0 >> 84 54.199 58.468 1 T 1.222e+07 0.00e+00 a 0 0 0 0 >> 85 54.310 59.989 1 T 1.549e+07 0.00e+00 a 0 0 0 0 >> 86 53.375 60.053 1 T 1.554e+07 0.00e+00 a 0 0 0 0 >> 87 49.950 63.246 1 T 1.936e+07 0.00e+00 a 0 0 0 0 >> 88 50.403 62.782 1 T 1.896e+07 0.00e+00 a 0 0 0 0 >> 89 51.094 61.393 1 T 2.166e+07 0.00e+00 a 0 0 0 0 >> 90 51.801 60.838 1 T 1.819e+07 0.00e+00 a 0 0 0 0 >> 91 51.726 60.870 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 92 52.657 60.502 1 T 1.611e+07 0.00e+00 a 0 0 0 0 >> 93 52.345 60.051 1 T 4.018e+07 0.00e+00 a 0 0 0 0 >> 94 52.773 61.419 1 T 1.800e+07 0.00e+00 a 0 0 0 0 >> 95 57.725 63.663 1 T 1.118e+07 0.00e+00 a 0 0 0 0 >> 96 58.824 62.509 1 T 1.922e+07 0.00e+00 a 0 0 0 0 >> 97 56.855 62.467 1 T 1.562e+07 0.00e+00 a 0 0 0 0 >> 98 59.446 62.393 1 T 1.447e+07 0.00e+00 a 0 0 0 0 >> 99 59.165 62.076 1 T 1.045e+07 0.00e+00 a 0 0 0 0 >> 100 54.119 62.504 1 T 1.166e+07 0.00e+00 a 0 0 0 0 >> 101 54.661 62.239 1 T 1.524e+07 0.00e+00 a 0 0 0 0 >> 102 58.827 61.337 1 T 2.689e+07 0.00e+00 a 0 0 0 0 >> 103 57.874 61.324 1 T 4.190e+07 0.00e+00 a 0 0 0 0 >> 104 56.848 61.321 1 T 2.793e+07 0.00e+00 a 0 0 0 0 >> 105 55.820 60.968 1 T 1.814e+07 0.00e+00 a 0 0 0 0 >> 106 55.436 61.348 1 T 1.508e+07 0.00e+00 a 0 0 0 0 >> 107 54.703 60.944 1 T 2.213e+07 0.00e+00 a 0 0 0 0 >> 108 55.038 59.657 1 T 4.593e+07 0.00e+00 a 0 0 0 0 >> 109 55.197 58.827 1 T 4.364e+07 0.00e+00 a 0 0 0 0 >> 110 55.218 58.042 1 T 4.228e+07 0.00e+00 a 0 0 0 0 >> 111 55.971 57.836 1 T 8.636e+07 0.00e+00 a 0 0 0 0 >> 113 57.222 59.320 1 T 8.095e+07 0.00e+00 a 0 0 0 0 >> 114 58.315 60.492 1 T 3.756e+07 0.00e+00 a 0 0 0 0 >> 115 59.177 57.254 1 T 9.713e+07 0.00e+00 a 0 0 0 0 >> 116 59.793 56.277 1 T 4.476e+07 0.00e+00 a 0 0 0 0 >> 117 59.988 55.340 1 T 4.593e+07 0.00e+00 a 0 0 0 0 >> 118 59.685 54.968 1 T 5.444e+07 0.00e+00 a 0 0 0 0 >> 119 63.181 56.620 1 T 1.239e+07 0.00e+00 a 0 0 0 0 >> 120 62.765 56.313 1 T 1.035e+07 0.00e+00 a 0 0 0 0 >> 121 62.630 59.324 1 T 1.189e+07 0.00e+00 a 0 0 0 0 >> 122 62.520 59.693 1 T 1.577e+07 0.00e+00 a 0 0 0 0 >> 123 62.499 58.775 1 T 2.599e+07 0.00e+00 a 0 0 0 0 >> 124 62.513 56.993 1 T 2.378e+07 0.00e+00 a 0 0 0 0 >> 125 62.426 57.779 1 T 1.437e+07 0.00e+00 a 0 0 0 0 >> 126 61.467 57.294 1 T 2.343e+07 0.00e+00 a 0 0 0 0 >> 127 61.434 58.834 1 T 3.179e+07 0.00e+00 a 0 0 0 0 >> 128 61.410 57.207 1 T 2.374e+07 0.00e+00 a 0 0 0 0 >> 129 61.292 57.838 1 T 4.429e+07 0.00e+00 a 0 0 0 0 >> 130 61.259 59.399 1 T 3.435e+07 0.00e+00 a 0 0 0 0 >> 131 61.262 55.286 1 T 1.804e+07 0.00e+00 a 0 0 0 0 >> 132 61.204 56.821 1 T 3.254e+07 0.00e+00 a 0 0 0 0 >> 133 61.031 55.860 1 T 2.292e+07 0.00e+00 a 0 0 0 0 >> 134 60.991 54.655 1 T 2.923e+07 0.00e+00 a 0 0 0 0 >> 135 64.661 35.461 1 T 9.662e+06 0.00e+00 a 0 0 0 0 >> 137 57.826 35.910 1 T 2.566e+07 0.00e+00 a 0 0 0 0 >> 138 57.045 36.132 1 T 2.117e+07 0.00e+00 a 0 0 0 0 >> 139 58.265 37.179 1 T 3.592e+07 0.00e+00 a 0 0 0 0 >> 140 57.291 37.208 1 T 3.638e+07 0.00e+00 a 0 0 0 0 >> 141 57.192 33.180 1 T 1.833e+07 0.00e+00 a 0 0 0 0 >> 142 54.555 33.428 1 T 1.315e+07 0.00e+00 a 0 0 0 0 >> 143 54.279 33.529 1 T 1.480e+07 0.00e+00 a 0 0 0 0 >> 144 54.314 32.938 1 T 1.499e+07 0.00e+00 a 0 0 0 0 >> 145 54.123 33.623 1 T 1.530e+07 0.00e+00 a 0 0 0 0 >> 146 59.579 43.870 1 T 2.066e+07 0.00e+00 a 0 0 0 0 >> 148 57.153 42.535 1 T 2.120e+07 0.00e+00 a 0 0 0 0 >> 150 56.702 42.397 1 T 2.047e+07 0.00e+00 a 0 0 0 0 >> 151 56.382 42.752 1 T 2.391e+07 0.00e+00 a 0 0 0 0 >> 152 58.041 43.625 1 T 1.120e+07 0.00e+00 a 0 0 0 0 >> 153 57.851 42.957 1 T 1.648e+07 0.00e+00 a 0 0 0 0 >> 154 59.647 46.158 1 T 6.600e+07 0.00e+00 a 0 0 0 0 >> 155 58.843 45.734 1 T 1.420e+07 0.00e+00 a 0 0 0 0 >> 156 58.310 46.146 1 T 2.852e+07 0.00e+00 a 0 0 0 0 >> 157 58.135 47.192 1 T 1.339e+07 0.00e+00 a 0 0 0 0 >> 158 58.442 46.689 1 T 9.302e+06 0.00e+00 a 0 0 0 0 >> 159 57.746 45.392 1 T 3.197e+07 0.00e+00 a 0 0 0 0 >> 160 57.214 46.631 1 T 4.278e+07 0.00e+00 a 0 0 0 0 >> 161 56.971 47.054 1 T 3.356e+07 0.00e+00 a 0 0 0 0 >> 162 56.975 46.084 1 T 6.694e+07 0.00e+00 a 0 0 0 0 >> 163 58.245 44.760 1 T 3.352e+07 0.00e+00 a 0 0 0 0 >> 164 58.105 45.021 1 T 3.639e+07 0.00e+00 a 0 0 0 0 >> 165 56.832 44.654 1 T 6.381e+07 0.00e+00 a 0 0 0 0 >> 166 53.354 46.131 1 T 1.684e+07 0.00e+00 a 0 0 0 0 >> 167 53.407 47.176 1 T 9.863e+06 0.00e+00 a 0 0 0 0 >> 168 53.348 47.169 1 T 9.917e+06 0.00e+00 a 0 0 0 0 >> 169 53.527 44.269 1 T 1.478e+07 0.00e+00 a 0 0 0 0 >> 170 55.090 45.910 1 T 4.179e+07 0.00e+00 a 0 0 0 0 >> 171 54.300 45.400 1 T 1.872e+07 0.00e+00 a 0 0 0 0 >> 172 54.190 45.969 1 T 1.803e+07 0.00e+00 a 0 0 0 0 >> 173 54.022 45.185 1 T 2.130e+07 0.00e+00 a 0 0 0 0 >> 174 54.536 44.049 1 T 2.594e+07 0.00e+00 a 0 0 0 0 >> 175 55.013 43.313 1 T 1.342e+07 0.00e+00 a 0 0 0 0 >> 176 55.218 44.788 1 T 3.162e+07 0.00e+00 a 0 0 0 0 >> 177 56.037 43.521 1 T 1.282e+07 0.00e+00 a 0 0 0 0 >> 178 54.393 42.701 1 T 1.432e+07 0.00e+00 a 0 0 0 0 >> 179 54.686 49.560 1 T 1.057e+07 0.00e+00 a 0 0 0 0 >> 180 54.288 47.083 1 T 2.467e+07 0.00e+00 a 0 0 0 0 >> 181 54.749 47.727 1 T 1.781e+07 0.00e+00 a 0 0 0 0 >> 182 55.253 47.052 1 T 1.264e+07 0.00e+00 a 0 0 0 0 >> 183 51.730 42.296 1 T 4.173e+07 0.00e+00 a 0 0 0 0 >> 184 51.126 42.692 1 T 2.012e+07 0.00e+00 a 0 0 0 0 >> 185 50.469 42.392 1 T 2.588e+07 0.00e+00 a 0 0 0 0 >> 186 52.962 42.413 1 T 1.479e+07 0.00e+00 a 0 0 0 0 >> 187 52.470 39.241 1 T 1.148e+07 0.00e+00 a 0 0 0 0 >> 188 48.249 34.663 1 T 1.268e+07 0.00e+00 a 0 0 0 0 >> 189 50.455 34.777 1 T 1.941e+07 0.00e+00 a 0 0 0 0 >> 190 50.014 34.668 1 T 1.812e+07 0.00e+00 a 0 0 0 0 >> 191 51.053 35.451 1 T 2.264e+07 0.00e+00 a 0 0 0 0 >> 192 52.256 33.588 1 T 1.152e+07 0.00e+00 a 0 0 0 0 >> 193 54.728 34.807 1 T 1.739e+07 0.00e+00 a 0 0 0 0 >> 194 54.985 35.640 1 T 1.312e+07 0.00e+00 a 0 0 0 0 >> 195 54.686 36.114 1 T 4.172e+07 0.00e+00 a 0 0 0 0 >> 196 55.853 35.835 1 T 9.569e+06 0.00e+00 a 0 0 0 0 >> 197 55.247 36.212 1 T 1.914e+07 0.00e+00 a 0 0 0 0 >> 198 53.365 26.685 1 T 1.333e+07 0.00e+00 a 0 0 0 0 >> 199 52.907 27.891 1 T 1.199e+07 0.00e+00 a 0 0 0 0 >> 200 51.899 27.316 1 T 2.543e+07 0.00e+00 a 0 0 0 0 >> 201 52.253 28.956 1 T 3.107e+07 0.00e+00 a 0 0 0 0 >> 202 51.204 28.782 1 T 1.596e+07 0.00e+00 a 0 0 0 0 >> 203 51.063 28.778 1 T 1.664e+07 0.00e+00 a 0 0 0 0 >> 204 50.963 28.773 1 T 1.643e+07 0.00e+00 a 0 0 0 0 >> 205 51.240 27.933 1 T 2.683e+07 0.00e+00 a 0 0 0 0 >> 206 58.115 28.213 1 T 3.424e+07 0.00e+00 a 0 0 0 0 >> 207 57.202 23.925 1 T 1.388e+07 0.00e+00 a 0 0 0 0 >> 208 55.903 19.063 1 T 7.580e+06 0.00e+00 a 0 0 0 0 >> 209 54.172 19.132 1 T 6.557e+06 0.00e+00 a 0 0 0 0 >> 210 49.854 23.898 1 T 1.283e+07 0.00e+00 a 0 0 0 0 >> 212 51.216 23.930 1 T 2.655e+07 0.00e+00 a 0 0 0 0 >> 213 52.302 24.368 1 T 1.132e+07 0.00e+00 a 0 0 0 0 >> 214 50.968 22.150 1 T 8.487e+06 0.00e+00 a 0 0 0 0 >> 215 46.281 20.692 1 T 6.251e+06 0.00e+00 a 0 0 0 0 >> 216 44.758 22.735 1 T 1.187e+07 0.00e+00 a 0 0 0 0 >> 217 42.389 22.631 1 T 1.224e+07 0.00e+00 a 0 0 0 0 >> 218 46.459 22.876 1 T 9.044e+06 0.00e+00 a 0 0 0 0 >> 222 55.739 27.479 1 T 1.528e+07 0.00e+00 a 0 0 0 0 >> 223 59.789 28.394 1 T 1.105e+07 0.00e+00 a 0 0 0 0 >> 224 59.712 28.392 1 T 1.085e+07 0.00e+00 a 0 0 0 0 >> 225 62.267 27.661 1 T 1.768e+07 0.00e+00 a 0 0 0 0 >> 226 61.492 26.722 1 T 1.349e+07 0.00e+00 a 0 0 0 0 >> 227 62.639 28.152 1 T 1.466e+07 0.00e+00 a 0 0 0 0 >> 228 62.087 28.857 1 T 9.338e+06 0.00e+00 a 0 0 0 0 >> 229 64.561 28.277 1 T 1.039e+07 0.00e+00 a 0 0 0 0 >> 230 64.555 27.874 1 T 1.265e+07 0.00e+00 a 0 0 0 0 >> 231 64.673 23.920 1 T 8.356e+06 0.00e+00 a 0 0 0 0 >> 232 61.415 23.843 1 T 8.610e+06 0.00e+00 a 0 0 0 0 >> 233 61.351 21.317 1 T 9.731e+06 0.00e+00 a 0 0 0 0 >> 234 60.010 21.186 1 T 9.394e+06 0.00e+00 a 0 0 0 0 >> 235 62.974 21.293 1 T 1.051e+07 0.00e+00 a 0 0 0 0 >> 236 68.910 20.154 1 T 1.036e+07 0.00e+00 a 0 0 0 0 >> 237 69.414 22.890 1 T 1.052e+07 0.00e+00 a 0 0 0 0 >> 238 70.519 35.333 1 T 8.371e+06 0.00e+00 a 0 0 0 0 >> 239 70.063 46.185 1 T 1.194e+07 0.00e+00 a 0 0 0 0 >> 240 71.406 44.797 1 T 9.200e+06 0.00e+00 a 0 0 0 0 >> 241 71.482 51.239 1 T 1.107e+07 0.00e+00 a 0 0 0 0 >> 242 73.596 52.338 1 T 1.237e+07 0.00e+00 a 0 0 0 0 >> 243 70.397 51.064 1 T 8.082e+06 0.00e+00 a 0 0 0 0 >> 244 44.594 71.414 1 T 1.506e+07 0.00e+00 a 0 0 0 0 >> 245 46.314 70.017 1 T 9.420e+06 0.00e+00 a 0 0 0 0 >> 246 47.964 70.765 1 T 1.150e+07 0.00e+00 a 0 0 0 0 >> 247 49.978 72.079 1 T 8.760e+06 0.00e+00 a 0 0 0 0 >> 248 49.862 71.478 1 T 9.881e+06 0.00e+00 a 0 0 0 0 >> 249 51.124 71.388 1 T 1.594e+07 0.00e+00 a 0 0 0 0 >> 250 52.378 73.632 1 T 1.241e+07 0.00e+00 a 0 0 0 0 >> 252 35.275 70.433 1 T 9.246e+06 0.00e+00 a 0 0 0 0 >> 254 28.078 64.509 1 T 1.238e+07 0.00e+00 a 0 0 0 0 >> 255 26.768 61.375 1 T 1.584e+07 0.00e+00 a 0 0 0 0 >> 256 26.761 61.885 1 T 1.503e+07 0.00e+00 a 0 0 0 0 >> 257 27.701 62.212 1 T 1.782e+07 0.00e+00 a 0 0 0 0 >> 258 33.452 56.604 1 T 1.543e+07 0.00e+00 a 0 0 0 0 >> 259 33.293 57.066 1 T 1.926e+07 0.00e+00 a 0 0 0 0 >> 260 39.234 55.853 1 T 9.059e+06 0.00e+00 a 0 0 0 0 >> 261 39.235 61.305 1 T 8.292e+06 0.00e+00 a 0 0 0 0 >> 262 37.186 58.170 1 T 2.947e+07 0.00e+00 a 0 0 0 0 >> 263 35.942 57.850 1 T 2.315e+07 0.00e+00 a 0 0 0 0 >> 264 35.978 56.938 1 T 2.351e+07 0.00e+00 a 0 0 0 0 >> 265 37.238 57.293 1 T 3.792e+07 0.00e+00 a 0 0 0 0 >> 266 36.092 55.929 1 T 1.270e+07 0.00e+00 a 0 0 0 0 >> 267 36.172 55.194 1 T 2.257e+07 0.00e+00 a 0 0 0 0 >> 268 36.102 54.667 1 T 3.607e+07 0.00e+00 a 0 0 0 0 >> 269 35.043 54.634 1 T 2.041e+07 0.00e+00 a 0 0 0 0 >> 270 35.398 51.048 1 T 2.440e+07 0.00e+00 a 0 0 0 0 >> 271 36.042 51.284 1 T 1.203e+07 0.00e+00 a 0 0 0 0 >> 272 34.824 50.427 1 T 1.807e+07 0.00e+00 a 0 0 0 0 >> 273 34.165 49.981 1 T 1.544e+07 0.00e+00 a 0 0 0 0 >> 274 27.255 51.961 1 T 2.319e+07 0.00e+00 a 0 0 0 0 >> 275 27.928 51.154 1 T 2.920e+07 0.00e+00 a 0 0 0 0 >> 276 28.684 51.097 1 T 1.572e+07 0.00e+00 a 0 0 0 0 >> 277 28.247 51.657 1 T 1.926e+07 0.00e+00 a 0 0 0 0 >> 278 28.931 51.817 1 T 1.369e+07 0.00e+00 a 0 0 0 0 >> 279 28.844 51.798 1 T 1.381e+07 0.00e+00 a 0 0 0 0 >> 280 28.956 52.349 1 T 3.028e+07 0.00e+00 a 0 0 0 0 >> 281 23.953 51.188 1 T 2.317e+07 0.00e+00 a 0 0 0 0 >> 282 23.958 49.791 1 T 1.771e+07 0.00e+00 a 0 0 0 0 >> 283 23.827 48.398 1 T 8.284e+06 0.00e+00 a 0 0 0 0 >> 284 22.771 44.736 1 T 1.380e+07 0.00e+00 a 0 0 0 0 >> 285 22.659 42.431 1 T 1.108e+07 0.00e+00 a 0 0 0 0 >> 286 20.355 37.192 1 T 1.451e+07 0.00e+00 a 0 0 0 0 >> 287 42.418 53.077 1 T 1.305e+07 0.00e+00 a 0 0 0 0 >> 288 42.877 52.525 1 T 1.164e+07 0.00e+00 a 0 0 0 0 >> 289 52.400 43.029 1 T 8.585e+06 0.00e+00 a 0 0 0 0 >> 290 52.242 42.979 1 T 8.741e+06 0.00e+00 a 0 0 0 0 >> 291 51.306 43.989 1 T 1.817e+07 0.00e+00 a 0 0 0 0 >> 292 51.244 44.019 1 T 1.830e+07 0.00e+00 a 0 0 0 0 >> 293 42.383 51.768 1 T 3.611e+07 0.00e+00 a 0 0 0 0 >> 294 42.690 51.074 1 T 2.935e+07 0.00e+00 a 0 0 0 0 >> 295 42.396 50.456 1 T 2.277e+07 0.00e+00 a 0 0 0 0 >> 296 43.505 47.598 1 T 2.345e+07 0.00e+00 a 0 0 0 0 >> 297 47.473 43.463 1 T 3.581e+07 0.00e+00 a 0 0 0 0 >> 298 46.521 44.757 1 T 6.850e+07 0.00e+00 a 0 0 0 0 >> 299 44.766 46.602 1 T 5.779e+07 0.00e+00 a 0 0 0 0 >> 300 46.639 42.378 1 T 1.572e+07 0.00e+00 a 0 0 0 0 >> 301 45.766 42.530 1 T 2.967e+07 0.00e+00 a 0 0 0 0 >> 302 42.742 45.964 1 T 2.015e+07 0.00e+00 a 0 0 0 0 >> 304 42.495 46.662 1 T 1.106e+07 0.00e+00 a 0 0 0 0 >> 308 47.811 46.061 1 T 3.220e+07 0.00e+00 a 0 0 0 0 >> 309 45.951 47.913 1 T 1.990e+07 0.00e+00 a 0 0 0 0 >> 310 48.244 51.052 1 T 2.792e+07 0.00e+00 a 0 0 0 0 >> 311 51.212 48.114 1 T 2.341e+07 0.00e+00 a 0 0 0 0 >> 312 51.135 48.125 1 T 2.317e+07 0.00e+00 a 0 0 0 0 >> 313 52.251 47.190 1 T 2.967e+07 0.00e+00 a 0 0 0 0 >> 314 51.134 47.210 1 T 4.610e+07 0.00e+00 a 0 0 0 0 >> 315 51.524 46.625 1 T 3.013e+07 0.00e+00 a 0 0 0 0 >> 316 52.303 46.125 1 T 3.352e+07 0.00e+00 a 0 0 0 0 >> 317 51.802 46.032 1 T 2.740e+07 0.00e+00 a 0 0 0 0 >> 318 51.201 45.414 1 T 7.594e+07 0.00e+00 a 0 0 0 0 >> 319 49.878 45.331 1 T 3.711e+07 0.00e+00 a 0 0 0 0 >> 320 49.899 44.224 1 T 1.407e+07 0.00e+00 a 0 0 0 0 >> 321 46.056 52.204 1 T 3.122e+07 0.00e+00 a 0 0 0 0 >> 322 47.200 52.334 1 T 3.378e+07 0.00e+00 a 0 0 0 0 >> 323 47.265 51.122 1 T 4.468e+07 0.00e+00 a 0 0 0 0 >> 324 45.733 50.452 1 T 1.540e+07 0.00e+00 a 0 0 0 0 >> 325 45.386 51.212 1 T 7.660e+07 0.00e+00 a 0 0 0 0 >> 326 44.217 51.243 1 T 1.691e+07 0.00e+00 a 0 0 0 0 >> 327 45.255 49.838 1 T 4.138e+07 0.00e+00 a 0 0 0 0 >> 328 44.298 49.803 1 T 1.166e+07 0.00e+00 a 0 0 0 0 >> 329 45.403 53.361 1 T 1.713e+07 0.00e+00 a 0 0 0 0 >> 330 42.582 57.051 1 T 2.886e+07 0.00e+00 a 0 0 0 0 >> 331 42.526 56.476 1 T 1.688e+07 0.00e+00 a 0 0 0 0 >> 333 42.369 54.563 1 T 1.842e+07 0.00e+00 a 0 0 0 0 >> 334 43.330 55.870 1 T 1.176e+07 0.00e+00 a 0 0 0 0 >> 335 43.090 55.847 1 T 1.162e+07 0.00e+00 a 0 0 0 0 >> 336 46.187 58.388 1 T 2.993e+07 0.00e+00 a 0 0 0 0 >> 337 46.199 57.101 1 T 7.511e+07 0.00e+00 a 0 0 0 0 >> 338 46.059 55.905 1 T 2.125e+07 0.00e+00 a 0 0 0 0 >> 339 45.334 57.625 1 T 3.425e+07 0.00e+00 a 0 0 0 0 >> 340 44.834 56.102 1 T 2.760e+07 0.00e+00 a 0 0 0 0 >> 341 44.628 56.824 1 T 6.523e+07 0.00e+00 a 0 0 0 0 >> 342 44.594 58.375 1 T 3.788e+07 0.00e+00 a 0 0 0 0 >> 343 44.559 57.196 1 T 4.531e+07 0.00e+00 a 0 0 0 0 >> 344 46.207 59.601 1 T 6.184e+07 0.00e+00 a 0 0 0 0 >> 345 46.072 60.062 1 T 4.055e+07 0.00e+00 a 0 0 0 0 >> 346 60.141 46.009 1 T 3.952e+07 0.00e+00 a 0 0 0 0 >> 347 45.452 58.825 1 T 1.226e+07 0.00e+00 a 0 0 0 0 >> 348 47.935 55.191 1 T 1.022e+07 0.00e+00 a 0 0 0 0 >> 349 47.783 54.727 1 T 1.888e+07 0.00e+00 a 0 0 0 0 >> 350 46.949 54.284 1 T 2.723e+07 0.00e+00 a 0 0 0 0 >> 351 46.251 54.518 1 T 2.343e+07 0.00e+00 a 0 0 0 0 >> 352 45.898 55.094 1 T 4.558e+07 0.00e+00 a 0 0 0 0 >> 353 45.415 53.987 1 T 1.890e+07 0.00e+00 a 0 0 0 0 >> 354 44.949 55.158 1 T 2.879e+07 0.00e+00 a 0 0 0 0 >> 355 44.961 54.191 1 T 1.082e+07 0.00e+00 a 0 0 0 0 >> 356 44.860 55.182 1 T 2.907e+07 0.00e+00 a 0 0 0 0 >> 357 44.314 54.870 1 T 2.748e+07 0.00e+00 a 0 0 0 0 >> 358 47.652 55.898 1 T 2.433e+07 0.00e+00 a 0 0 0 0 >> 359 47.100 57.054 1 T 4.283e+07 0.00e+00 a 0 0 0 0 >> 360 47.984 57.212 1 T 1.534e+07 0.00e+00 a 0 0 0 0 >> 361 47.118 58.169 1 T 1.155e+07 0.00e+00 a 0 0 0 0 >> 362 49.529 54.643 1 T 1.324e+07 0.00e+00 a 0 0 0 0 >> 363 49.931 56.210 1 T 3.833e+07 0.00e+00 a 0 0 0 0 >> 364 49.457 58.874 1 T 1.361e+07 0.00e+00 a 0 0 0 0 >> 366 47.160 59.712 1 T 1.710e+07 0.00e+00 a 0 0 0 0 >> 367 45.440 63.620 1 T 1.247e+07 0.00e+00 a 0 0 0 0 >> 368 46.147 62.859 1 T 1.090e+07 0.00e+00 a 0 0 0 0 >> 369 44.712 62.257 1 T 1.015e+07 0.00e+00 a 0 0 0 0 >> 370 44.227 61.344 1 T 1.570e+07 0.00e+00 a 0 0 0 0 >> 371 43.991 61.894 1 T 1.092e+07 0.00e+00 a 0 0 0 0 >> 372 47.635 36.167 1 T 1.182e+07 0.00e+00 a 0 0 0 0 >> 373 46.272 36.102 1 T 4.497e+07 0.00e+00 a 0 0 0 0 >> 374 46.149 35.575 1 T 1.649e+07 0.00e+00 a 0 0 0 0 >> 375 44.158 32.455 1 T 1.490e+07 0.00e+00 a 0 0 0 0 >> 379 36.366 47.047 1 T 8.930e+06 0.00e+00 a 0 0 0 0 >> 380 36.156 46.180 1 T 3.475e+07 0.00e+00 a 0 0 0 0 >> 381 36.077 47.645 1 T 8.639e+06 0.00e+00 a 0 0 0 0 >> 383 28.159 58.083 1 T 2.414e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 12 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 12 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_13 _Saveframe_category spectral_peak_list _Details ; Only the non-crowded areas in the aliphatic and methyl region were no intra-residual peaks are present were peak picked to avoid the generation of erroneous distance constraints based on weak unassigned intra-residual peaks. ; _Experiment_label '2D 13C-13C DARR 400ms' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 C C 2 C C stop_ _Sample_label $sample_2 _Sample_conditions_label $sample_conditions_2 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_13 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_13 >> _Spectral_peak_list.Entry_ID 34088 >> _Spectral_peak_list.ID 13 >> _Spectral_peak_list.Sample_ID 2 >> _Spectral_peak_list.Sample_label $sample_2 >> _Spectral_peak_list.Sample_condition_list_ID 2 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 >> _Spectral_peak_list.Experiment_ID 4 >> _Spectral_peak_list.Experiment_name '2D 13C-13C DARR 400ms' >> _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 . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details >>; >>Only the non-crowded areas in the aliphatic and methyl region were no >>intra-residual peaks are present were peak picked to avoid the generation of >>erroneous distance constraints based on weak unassigned intra-residual peaks. >>; >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >># Number of dimensions 2 >># INAME 1 C >># INAME 2 c >> 2 67.418 59.908 1 T 1.214e+07 0.00e+00 a 0 0 0 0 >> 3 69.313 58.034 1 T 1.190e+07 0.00e+00 a 0 0 0 0 >> 4 72.301 58.148 1 T 1.166e+07 0.00e+00 a 0 0 0 0 >> 5 71.205 56.918 1 T 1.124e+07 0.00e+00 a 0 0 0 0 >> 6 70.087 56.113 1 T 2.309e+07 0.00e+00 a 0 0 0 0 >> 7 69.219 55.918 1 T 1.358e+07 0.00e+00 a 0 0 0 0 >> 8 71.411 55.228 1 T 2.752e+07 0.00e+00 a 0 0 0 0 >> 9 70.178 54.079 1 T 1.295e+07 0.00e+00 a 0 0 0 0 >> 10 70.088 54.379 1 T 1.118e+07 0.00e+00 a 0 0 0 0 >> 11 69.809 46.155 1 T 9.791e+06 0.00e+00 a 0 0 0 0 >> 12 73.491 45.527 1 T 1.014e+07 0.00e+00 a 0 0 0 0 >> 13 73.635 42.523 1 T 1.062e+07 0.00e+00 a 0 0 0 0 >> 14 71.413 44.640 1 T 1.416e+07 0.00e+00 a 0 0 0 0 >> 15 71.355 42.735 1 T 2.131e+07 0.00e+00 a 0 0 0 0 >> 16 71.434 42.322 1 T 1.535e+07 0.00e+00 a 0 0 0 0 >> 17 70.133 42.636 1 T 1.065e+07 0.00e+00 a 0 0 0 0 >> 18 70.144 42.292 1 T 1.026e+07 0.00e+00 a 0 0 0 0 >> 21 70.067 39.252 1 T 1.171e+07 0.00e+00 a 0 0 0 0 >> 22 69.325 39.258 1 T 1.438e+07 0.00e+00 a 0 0 0 0 >> 23 69.221 37.468 1 T 1.949e+07 0.00e+00 a 0 0 0 0 >> 25 70.081 36.991 1 T 2.291e+07 0.00e+00 a 0 0 0 0 >> 26 70.455 36.903 1 T 1.870e+07 0.00e+00 a 0 0 0 0 >> 27 71.377 32.388 1 T 1.780e+07 0.00e+00 a 0 0 0 0 >> 28 71.328 33.068 1 T 1.511e+07 0.00e+00 a 0 0 0 0 >> 29 70.349 29.728 1 T 1.223e+07 0.00e+00 a 0 0 0 0 >> 30 71.322 28.301 1 T 3.136e+07 0.00e+00 a 0 0 0 0 >> 31 67.756 37.083 1 T 1.271e+07 0.00e+00 a 0 0 0 0 >> 32 65.729 37.501 1 T 2.595e+07 0.00e+00 a 0 0 0 0 >> 33 67.678 32.177 1 T 1.165e+07 0.00e+00 a 0 0 0 0 >> 34 67.333 33.695 1 T 9.849e+06 0.00e+00 a 0 0 0 0 >> 35 64.969 33.259 1 T 2.127e+07 0.00e+00 a 0 0 0 0 >> 36 62.306 32.470 1 T 1.688e+07 0.00e+00 a 0 0 0 0 >> 37 67.914 26.373 1 T 1.459e+07 0.00e+00 a 0 0 0 0 >> 38 67.597 24.682 1 T 1.481e+07 0.00e+00 a 0 0 0 0 >> 39 70.138 27.358 1 T 9.634e+06 0.00e+00 a 0 0 0 0 >> 40 70.287 25.313 1 T 1.345e+07 0.00e+00 a 0 0 0 0 >> 41 70.112 26.506 1 T 1.545e+07 0.00e+00 a 0 0 0 0 >> 42 70.371 21.224 1 T 2.205e+07 0.00e+00 a 0 0 0 0 >> 43 64.896 22.005 1 T 1.590e+07 0.00e+00 a 0 0 0 0 >> 44 64.432 56.238 1 T 1.340e+07 0.00e+00 a 0 0 0 0 >> 45 65.657 56.038 1 T 1.386e+07 0.00e+00 a 0 0 0 0 >> 46 65.705 55.652 1 T 1.811e+07 0.00e+00 a 0 0 0 0 >> 47 67.518 55.357 1 T 1.191e+07 0.00e+00 a 0 0 0 0 >> 48 66.922 55.224 1 T 1.904e+07 0.00e+00 a 0 0 0 0 >> 49 66.734 52.647 1 T 1.419e+07 0.00e+00 a 0 0 0 0 >> 50 66.710 45.019 1 T 1.282e+07 0.00e+00 a 0 0 0 0 >> 51 66.411 45.492 1 T 9.940e+06 0.00e+00 a 0 0 0 0 >> 52 66.408 44.576 1 T 1.144e+07 0.00e+00 a 0 0 0 0 >> 53 66.356 44.121 1 T 1.185e+07 0.00e+00 a 0 0 0 0 >> 55 66.306 42.185 1 T 1.092e+07 0.00e+00 a 0 0 0 0 >> 56 66.265 42.040 1 T 1.076e+07 0.00e+00 a 0 0 0 0 >> 57 62.187 44.644 1 T 1.023e+07 0.00e+00 a 0 0 0 0 >> 58 64.537 51.707 1 T 2.068e+07 0.00e+00 a 0 0 0 0 >> 59 62.353 59.424 1 T 1.708e+07 0.00e+00 a 0 0 0 0 >> 60 59.520 62.396 1 T 1.383e+07 0.00e+00 a 0 0 0 0 >> 61 62.018 52.431 1 T 2.725e+07 0.00e+00 a 0 0 0 0 >> 62 61.970 53.285 1 T 1.002e+07 0.00e+00 a 0 0 0 0 >> 63 62.480 54.699 1 T 2.701e+07 0.00e+00 a 0 0 0 0 >> 64 62.441 54.985 1 T 2.453e+07 0.00e+00 a 0 0 0 0 >> 65 62.942 54.002 1 T 1.601e+07 0.00e+00 a 0 0 0 0 >> 66 63.453 53.845 1 T 1.954e+07 0.00e+00 a 0 0 0 0 >> 67 63.381 54.382 1 T 1.457e+07 0.00e+00 a 0 0 0 0 >> 68 63.578 55.478 1 T 1.440e+07 0.00e+00 a 0 0 0 0 >> 69 62.945 55.814 1 T 1.225e+07 0.00e+00 a 0 0 0 0 >> 70 64.521 53.338 1 T 2.498e+07 0.00e+00 a 0 0 0 0 >> 71 49.840 64.521 1 T 1.543e+07 0.00e+00 a 0 0 0 0 >> 72 51.701 64.522 1 T 2.758e+07 0.00e+00 a 0 0 0 0 >> 73 53.292 64.556 1 T 2.675e+07 0.00e+00 a 0 0 0 0 >> 74 55.387 63.571 1 T 1.213e+07 0.00e+00 a 0 0 0 0 >> 75 55.122 62.431 1 T 2.023e+07 0.00e+00 a 0 0 0 0 >> 76 55.006 62.442 1 T 2.141e+07 0.00e+00 a 0 0 0 0 >> 77 54.916 62.444 1 T 2.201e+07 0.00e+00 a 0 0 0 0 >> 78 54.644 62.328 1 T 2.127e+07 0.00e+00 a 0 0 0 0 >> 79 54.200 63.187 1 T 1.870e+07 0.00e+00 a 0 0 0 0 >> 80 54.140 62.865 1 T 1.984e+07 0.00e+00 a 0 0 0 0 >> 81 53.971 63.492 1 T 1.814e+07 0.00e+00 a 0 0 0 0 >> 82 53.805 63.503 1 T 1.741e+07 0.00e+00 a 0 0 0 0 >> 83 56.107 70.023 1 T 1.709e+07 0.00e+00 a 0 0 0 0 >> 84 53.967 70.049 1 T 1.171e+07 0.00e+00 a 0 0 0 0 >> 85 53.206 70.220 1 T 2.187e+07 0.00e+00 a 0 0 0 0 >> 86 52.440 70.220 1 T 5.080e+07 0.00e+00 a 0 0 0 0 >> 87 55.717 69.248 1 T 1.166e+07 0.00e+00 a 0 0 0 0 >> 88 59.297 70.269 1 T 2.040e+07 0.00e+00 a 0 0 0 0 >> 89 56.874 71.535 1 T 1.054e+07 0.00e+00 a 0 0 0 0 >> 90 55.118 71.430 1 T 2.443e+07 0.00e+00 a 0 0 0 0 >> 91 55.014 71.434 1 T 2.555e+07 0.00e+00 a 0 0 0 0 >> 92 57.981 72.329 1 T 1.079e+07 0.00e+00 a 0 0 0 0 >> 93 57.905 72.365 1 T 1.081e+07 0.00e+00 a 0 0 0 0 >> 94 62.408 42.629 1 T 1.011e+07 0.00e+00 a 0 0 0 0 >> 95 62.559 42.374 1 T 1.247e+07 0.00e+00 a 0 0 0 0 >> 96 63.298 42.524 1 T 9.832e+06 0.00e+00 a 0 0 0 0 >> 97 63.274 39.203 1 T 1.015e+07 0.00e+00 a 0 0 0 0 >> 98 64.502 26.581 1 T 1.185e+07 0.00e+00 a 0 0 0 0 >> 99 64.377 25.318 1 T 9.701e+06 0.00e+00 a 0 0 0 0 >> 100 62.462 26.136 1 T 1.060e+07 0.00e+00 a 0 0 0 0 >> 101 57.536 24.332 1 T 1.715e+07 0.00e+00 a 0 0 0 0 >> 102 60.083 32.238 1 T 1.180e+07 0.00e+00 a 0 0 0 0 >> 103 60.069 36.328 1 T 1.700e+07 0.00e+00 a 0 0 0 0 >> 104 58.887 35.739 1 T 1.254e+07 0.00e+00 a 0 0 0 0 >> 105 59.369 33.119 1 T 1.088e+07 0.00e+00 a 0 0 0 0 >> 106 51.321 34.635 1 T 1.227e+07 0.00e+00 a 0 0 0 0 >> 107 52.283 47.637 1 T 1.233e+07 0.00e+00 a 0 0 0 0 >> 108 48.015 52.846 1 T 1.250e+07 0.00e+00 a 0 0 0 0 >> 109 47.673 52.429 1 T 1.316e+07 0.00e+00 a 0 0 0 0 >> 110 51.135 45.379 1 T 1.088e+07 0.00e+00 a 0 0 0 0 >> 111 47.670 25.407 1 T 2.170e+07 0.00e+00 a 0 0 0 0 >> 112 43.222 22.153 1 T 1.612e+07 0.00e+00 a 0 0 0 0 >> 113 42.267 21.279 1 T 9.719e+06 0.00e+00 a 0 0 0 0 >> 114 41.161 21.322 1 T 1.023e+07 0.00e+00 a 0 0 0 0 >> 115 39.657 21.331 1 T 1.768e+07 0.00e+00 a 0 0 0 0 >> 116 42.594 24.197 1 T 2.485e+07 0.00e+00 a 0 0 0 0 >> 117 42.236 24.574 1 T 2.310e+07 0.00e+00 a 0 0 0 0 >> 118 39.395 23.431 1 T 2.153e+07 0.00e+00 a 0 0 0 0 >> 119 39.234 24.332 1 T 1.063e+07 0.00e+00 a 0 0 0 0 >> 121 70.194 53.271 1 T 1.795e+07 0.00e+00 a 0 0 0 0 >> 122 70.219 52.404 1 T 4.056e+07 0.00e+00 a 0 0 0 0 >> 123 39.168 33.980 1 T 2.117e+07 0.00e+00 a 0 0 0 0 >> 124 23.528 20.137 1 T 1.577e+07 0.00e+00 a 0 0 0 0 >> 125 27.550 21.934 1 T 2.110e+07 0.00e+00 a 0 0 0 0 >> 126 26.683 21.216 1 T 3.533e+07 0.00e+00 a 0 0 0 0 >> 127 21.895 27.753 1 T 1.849e+07 0.00e+00 a 0 0 0 0 >> 128 22.064 27.323 1 T 1.772e+07 0.00e+00 a 0 0 0 0 >> 129 22.399 26.686 1 T 2.274e+07 0.00e+00 a 0 0 0 0 >> 130 22.261 26.613 1 T 2.195e+07 0.00e+00 a 0 0 0 0 >> 131 26.016 22.554 1 T 2.317e+07 0.00e+00 a 0 0 0 0 >> 132 26.457 22.064 1 T 2.085e+07 0.00e+00 a 0 0 0 0 >> 133 26.637 22.504 1 T 1.386e+07 0.00e+00 a 0 0 0 0 >> 134 20.234 23.631 1 T 2.038e+07 0.00e+00 a 0 0 0 0 >> 135 24.337 39.260 1 T 1.606e+07 0.00e+00 a 0 0 0 0 >> 136 23.498 39.327 1 T 1.835e+07 0.00e+00 a 0 0 0 0 >> 137 24.437 37.180 1 T 1.084e+07 0.00e+00 a 0 0 0 0 >> 138 24.328 37.665 1 T 1.228e+07 0.00e+00 a 0 0 0 0 >> 139 24.179 37.799 1 T 1.259e+07 0.00e+00 a 0 0 0 0 >> 140 37.761 24.443 1 T 1.165e+07 0.00e+00 a 0 0 0 0 >> 141 37.724 24.155 1 T 1.194e+07 0.00e+00 a 0 0 0 0 >> 142 23.836 33.158 1 T 1.603e+07 0.00e+00 a 0 0 0 0 >> 143 23.945 34.925 1 T 1.948e+07 0.00e+00 a 0 0 0 0 >> 144 24.330 35.378 1 T 1.615e+07 0.00e+00 a 0 0 0 0 >> 145 23.552 34.480 1 T 1.188e+07 0.00e+00 a 0 0 0 0 >> 146 24.324 34.656 1 T 1.193e+07 0.00e+00 a 0 0 0 0 >> 147 24.641 34.926 1 T 1.506e+07 0.00e+00 a 0 0 0 0 >> 148 22.063 33.675 1 T 1.426e+07 0.00e+00 a 0 0 0 0 >> 149 21.959 33.269 1 T 1.800e+07 0.00e+00 a 0 0 0 0 >> 150 22.552 33.032 1 T 1.056e+07 0.00e+00 a 0 0 0 0 >> 151 22.426 32.984 1 T 1.012e+07 0.00e+00 a 0 0 0 0 >> 152 22.756 32.472 1 T 1.296e+07 0.00e+00 a 0 0 0 0 >> 153 21.984 32.518 1 T 1.412e+07 0.00e+00 a 0 0 0 0 >> 154 33.275 21.990 1 T 1.468e+07 0.00e+00 a 0 0 0 0 >> 155 22.170 42.950 1 T 1.657e+07 0.00e+00 a 0 0 0 0 >> 156 22.216 42.652 1 T 1.864e+07 0.00e+00 a 0 0 0 0 >> 157 22.068 43.219 1 T 1.827e+07 0.00e+00 a 0 0 0 0 >> 158 21.343 39.987 1 T 1.442e+07 0.00e+00 a 0 0 0 0 >> 159 21.343 39.626 1 T 9.851e+06 0.00e+00 a 0 0 0 0 >> 160 14.507 39.211 1 T 1.311e+07 0.00e+00 a 0 0 0 0 >> 161 47.995 15.930 1 T 1.038e+07 0.00e+00 a 0 0 0 0 >> 162 49.872 15.791 1 T 8.759e+06 0.00e+00 a 0 0 0 0 >> 163 15.778 49.443 1 T 1.168e+07 0.00e+00 a 0 0 0 0 >> 164 42.711 37.145 1 T 1.325e+07 0.00e+00 a 0 0 0 0 >> 165 42.333 37.129 1 T 1.325e+07 0.00e+00 a 0 0 0 0 >> 166 43.011 39.257 1 T 1.600e+07 0.00e+00 a 0 0 0 0 >> 167 44.693 37.370 1 T 1.748e+07 0.00e+00 a 0 0 0 0 >> 168 44.520 36.612 1 T 1.238e+07 0.00e+00 a 0 0 0 0 >> 169 43.632 36.212 1 T 1.392e+07 0.00e+00 a 0 0 0 0 >> 170 43.212 35.818 1 T 1.554e+07 0.00e+00 a 0 0 0 0 >> 171 45.188 33.686 1 T 1.926e+07 0.00e+00 a 0 0 0 0 >> 172 44.252 33.750 1 T 9.290e+06 0.00e+00 a 0 0 0 0 >> 173 45.193 32.337 1 T 1.090e+07 0.00e+00 a 0 0 0 0 >> 175 57.706 18.319 1 T 1.017e+07 0.00e+00 a 0 0 0 0 >> 176 56.951 18.361 1 T 1.150e+07 0.00e+00 a 0 0 0 0 >> 177 54.329 22.029 1 T 1.806e+07 0.00e+00 a 0 0 0 0 >> 178 54.863 21.810 1 T 2.102e+07 0.00e+00 a 0 0 0 0 >> 179 55.053 22.127 1 T 1.652e+07 0.00e+00 a 0 0 0 0 >> 180 56.360 22.359 1 T 1.502e+07 0.00e+00 a 0 0 0 0 >> 181 55.844 22.079 1 T 1.048e+07 0.00e+00 a 0 0 0 0 >> 182 56.383 21.207 1 T 1.387e+07 0.00e+00 a 0 0 0 0 >> 183 56.760 23.842 1 T 1.781e+07 0.00e+00 a 0 0 0 0 >> 184 55.755 23.965 1 T 2.184e+07 0.00e+00 a 0 0 0 0 >> 185 55.760 23.483 1 T 3.317e+07 0.00e+00 a 0 0 0 0 >> 187 59.137 52.813 1 T 1.584e+07 0.00e+00 a 0 0 0 0 >> 188 52.742 59.344 1 T 1.892e+07 0.00e+00 a 0 0 0 0 >> 189 52.399 62.039 1 T 2.627e+07 0.00e+00 a 0 0 0 0 >> 190 52.698 57.989 1 T 2.153e+07 0.00e+00 a 0 0 0 0 >> 191 57.860 52.837 1 T 2.061e+07 0.00e+00 a 0 0 0 0 >> 192 58.088 52.431 1 T 1.701e+07 0.00e+00 a 0 0 0 0 >> 193 56.415 52.836 1 T 2.480e+07 0.00e+00 a 0 0 0 0 >> 194 56.029 52.825 1 T 2.770e+07 0.00e+00 a 0 0 0 0 >> 195 51.081 55.203 1 T 1.623e+07 0.00e+00 a 0 0 0 0 >> 196 52.837 56.226 1 T 3.178e+07 0.00e+00 a 0 0 0 0 >> 197 53.029 55.812 1 T 3.211e+07 0.00e+00 a 0 0 0 0 >> 198 51.152 52.967 1 T 2.512e+07 0.00e+00 a 0 0 0 0 >> 199 58.919 54.035 1 T 1.711e+07 0.00e+00 a 0 0 0 0 >> 200 60.083 56.158 1 T 3.857e+07 0.00e+00 a 0 0 0 0 >> 201 60.099 55.378 1 T 2.837e+07 0.00e+00 a 0 0 0 0 >> 202 59.761 54.220 1 T 2.310e+07 0.00e+00 a 0 0 0 0 >> 203 58.749 54.839 1 T 2.087e+07 0.00e+00 a 0 0 0 0 >> 204 58.107 54.574 1 T 1.867e+07 0.00e+00 a 0 0 0 0 >> 205 56.688 53.554 1 T 2.840e+07 0.00e+00 a 0 0 0 0 >> 206 58.744 55.437 1 T 2.384e+07 0.00e+00 a 0 0 0 0 >> 207 57.984 55.931 1 T 6.503e+07 0.00e+00 a 0 0 0 0 >> 208 59.274 55.109 1 T 2.665e+07 0.00e+00 a 0 0 0 0 >> 209 54.330 57.866 1 T 1.703e+07 0.00e+00 a 0 0 0 0 >> 210 53.532 57.893 1 T 1.425e+07 0.00e+00 a 0 0 0 0 >> 211 54.281 59.981 1 T 2.370e+07 0.00e+00 a 0 0 0 0 >> 212 55.125 59.533 1 T 2.881e+07 0.00e+00 a 0 0 0 0 >> 213 55.018 59.546 1 T 2.985e+07 0.00e+00 a 0 0 0 0 >> 214 57.073 59.334 1 T 1.639e+07 0.00e+00 a 0 0 0 0 >> 215 56.429 59.213 1 T 1.707e+07 0.00e+00 a 0 0 0 0 >> 216 56.003 60.077 1 T 3.474e+07 0.00e+00 a 0 0 0 0 >> 217 55.856 58.026 1 T 6.274e+07 0.00e+00 a 0 0 0 0 >> 218 55.121 58.753 1 T 1.869e+07 0.00e+00 a 0 0 0 0 >> 219 54.945 58.773 1 T 2.041e+07 0.00e+00 a 0 0 0 0 >> 220 54.873 57.739 1 T 2.337e+07 0.00e+00 a 0 0 0 0 >> 221 54.646 58.458 1 T 1.133e+07 0.00e+00 a 0 0 0 0 >> 222 59.631 58.153 1 T 2.060e+07 0.00e+00 a 0 0 0 0 >> 223 58.163 59.527 1 T 2.858e+07 0.00e+00 a 0 0 0 0 >> 224 65.691 62.928 1 T 1.233e+07 0.00e+00 a 0 0 0 0 >> 225 64.695 61.976 1 T 1.465e+07 0.00e+00 a 0 0 0 0 >> 226 64.373 62.535 1 T 1.521e+07 0.00e+00 a 0 0 0 0 >> 227 64.322 62.925 1 T 1.785e+07 0.00e+00 a 0 0 0 0 >> 228 61.873 64.684 1 T 1.441e+07 0.00e+00 a 0 0 0 0 >> 229 61.710 64.345 1 T 1.372e+07 0.00e+00 a 0 0 0 0 >> 230 62.648 64.482 1 T 1.747e+07 0.00e+00 a 0 0 0 0 >> 231 62.822 65.773 1 T 1.492e+07 0.00e+00 a 0 0 0 0 >> 232 62.929 69.293 1 T 1.819e+07 0.00e+00 a 0 0 0 0 >> 233 69.284 62.935 1 T 2.166e+07 0.00e+00 a 0 0 0 0 >> 234 64.530 59.365 1 T 2.358e+07 0.00e+00 a 0 0 0 0 >> 235 59.314 64.505 1 T 1.818e+07 0.00e+00 a 0 0 0 0 >> 236 55.719 65.650 1 T 1.335e+07 0.00e+00 a 0 0 0 0 >> 237 58.005 62.866 1 T 1.033e+07 0.00e+00 a 0 0 0 0 >> 238 45.016 66.348 1 T 1.183e+07 0.00e+00 a 0 0 0 0 >> 239 44.002 66.331 1 T 1.086e+07 0.00e+00 a 0 0 0 0 >> 240 44.651 71.318 1 T 1.272e+07 0.00e+00 a 0 0 0 0 >> 241 42.334 71.355 1 T 1.962e+07 0.00e+00 a 0 0 0 0 >> 242 42.781 71.331 1 T 1.633e+07 0.00e+00 a 0 0 0 0 >> 243 42.465 70.115 1 T 9.273e+06 0.00e+00 a 0 0 0 0 >> 244 42.304 70.080 1 T 9.283e+06 0.00e+00 a 0 0 0 0 >> 245 39.730 70.323 1 T 1.089e+07 0.00e+00 a 0 0 0 0 >> 246 39.346 69.908 1 T 1.190e+07 0.00e+00 a 0 0 0 0 >> 247 36.894 70.448 1 T 2.358e+07 0.00e+00 a 0 0 0 0 >> 248 37.035 70.997 1 T 1.177e+07 0.00e+00 a 0 0 0 0 >> 249 37.462 69.219 1 T 2.509e+07 0.00e+00 a 0 0 0 0 >> 250 37.478 65.731 1 T 2.416e+07 0.00e+00 a 0 0 0 0 >> 251 36.771 64.525 1 T 1.257e+07 0.00e+00 a 0 0 0 0 >> 252 45.352 63.568 1 T 1.124e+07 0.00e+00 a 0 0 0 0 >> 253 45.311 62.759 1 T 8.749e+06 0.00e+00 a 0 0 0 0 >> 254 44.622 63.399 1 T 8.998e+06 0.00e+00 a 0 0 0 0 >> 255 42.340 63.296 1 T 1.127e+07 0.00e+00 a 0 0 0 0 >> 256 39.610 63.352 1 T 1.171e+07 0.00e+00 a 0 0 0 0 >> 257 38.072 63.404 1 T 1.064e+07 0.00e+00 a 0 0 0 0 >> 258 42.160 62.521 1 T 9.897e+06 0.00e+00 a 0 0 0 0 >> 259 39.433 59.464 1 T 1.395e+07 0.00e+00 a 0 0 0 0 >> 260 36.953 60.086 1 T 3.106e+07 0.00e+00 a 0 0 0 0 >> 261 32.931 59.405 1 T 1.150e+07 0.00e+00 a 0 0 0 0 >> 262 35.618 59.620 1 T 1.058e+07 0.00e+00 a 0 0 0 0 >> 263 35.936 58.697 1 T 1.047e+07 0.00e+00 a 0 0 0 0 >> 265 28.625 61.015 1 T 1.901e+07 0.00e+00 a 0 0 0 0 >> 266 24.650 62.836 1 T 2.498e+07 0.00e+00 a 0 0 0 0 >> 267 24.113 60.794 1 T 1.188e+07 0.00e+00 a 0 0 0 0 >> 268 24.386 60.041 1 T 1.131e+07 0.00e+00 a 0 0 0 0 >> 269 33.042 71.309 1 T 2.236e+07 0.00e+00 a 0 0 0 0 >> 270 32.602 71.346 1 T 1.611e+07 0.00e+00 a 0 0 0 0 >> 271 29.680 70.255 1 T 1.089e+07 0.00e+00 a 0 0 0 0 >> 272 28.335 71.302 1 T 3.492e+07 0.00e+00 a 0 0 0 0 >> 273 33.746 67.323 1 T 9.217e+06 0.00e+00 a 0 0 0 0 >> 274 31.947 67.904 1 T 1.174e+07 0.00e+00 a 0 0 0 0 >> 275 26.667 70.166 1 T 1.726e+07 0.00e+00 a 0 0 0 0 >> 276 25.300 70.289 1 T 1.478e+07 0.00e+00 a 0 0 0 0 >> 277 24.628 71.378 1 T 1.236e+07 0.00e+00 a 0 0 0 0 >> 278 24.741 67.559 1 T 1.028e+07 0.00e+00 a 0 0 0 0 >> 279 21.262 64.616 1 T 1.978e+07 0.00e+00 a 0 0 0 0 >> 280 64.402 21.369 1 T 1.063e+07 0.00e+00 a 0 0 0 0 >> 281 52.478 21.991 1 T 1.969e+07 0.00e+00 a 0 0 0 0 >> 282 51.261 21.984 1 T 1.163e+07 0.00e+00 a 0 0 0 0 >> 284 33.569 17.065 1 T 1.973e+07 0.00e+00 a 0 0 0 0 >> 285 32.826 17.104 1 T 1.720e+07 0.00e+00 a 0 0 0 0 >> 286 37.856 17.061 1 T 1.046e+07 0.00e+00 a 0 0 0 0 >> 287 42.241 18.467 1 T 1.263e+07 0.00e+00 a 0 0 0 0 >> 288 40.241 18.326 1 T 8.638e+06 0.00e+00 a 0 0 0 0 >> 289 39.782 18.413 1 T 8.962e+06 0.00e+00 a 0 0 0 0 >> 290 18.691 38.504 1 T 9.251e+06 0.00e+00 a 0 0 0 0 >> 291 18.505 40.662 1 T 1.026e+07 0.00e+00 a 0 0 0 0 >> 292 18.435 40.659 1 T 1.028e+07 0.00e+00 a 0 0 0 0 >> 293 18.387 42.191 1 T 1.087e+07 0.00e+00 a 0 0 0 0 >> 294 18.365 40.186 1 T 1.079e+07 0.00e+00 a 0 0 0 0 >> 295 18.310 39.184 1 T 1.152e+07 0.00e+00 a 0 0 0 0 >> 296 17.361 33.145 1 T 9.315e+06 0.00e+00 a 0 0 0 0 >> 297 17.144 34.628 1 T 9.336e+06 0.00e+00 a 0 0 0 0 >> 298 16.928 33.883 1 T 1.051e+07 0.00e+00 a 0 0 0 0 >> 301 39.336 42.948 1 T 1.294e+07 0.00e+00 a 0 0 0 0 >> 302 39.352 42.375 1 T 2.327e+07 0.00e+00 a 0 0 0 0 >> 303 37.546 44.395 1 T 1.630e+07 0.00e+00 a 0 0 0 0 >> 304 37.158 42.972 1 T 1.533e+07 0.00e+00 a 0 0 0 0 >> 305 36.955 43.620 1 T 1.072e+07 0.00e+00 a 0 0 0 0 >> 306 35.924 43.568 1 T 1.227e+07 0.00e+00 a 0 0 0 0 >> 307 35.958 43.062 1 T 1.286e+07 0.00e+00 a 0 0 0 0 >> 308 32.149 45.205 1 T 1.135e+07 0.00e+00 a 0 0 0 0 >> 309 33.863 44.287 1 T 1.310e+07 0.00e+00 a 0 0 0 0 >> 310 33.867 44.738 1 T 1.383e+07 0.00e+00 a 0 0 0 0 >> 311 33.832 45.072 1 T 1.600e+07 0.00e+00 a 0 0 0 0 >> 312 46.967 26.786 1 T 2.085e+07 0.00e+00 a 0 0 0 0 >> 313 46.831 24.601 1 T 1.335e+07 0.00e+00 a 0 0 0 0 >> 314 32.463 51.699 1 T 1.783e+07 0.00e+00 a 0 0 0 0 >> 315 34.674 51.371 1 T 1.368e+07 0.00e+00 a 0 0 0 0 >> 316 18.401 56.828 1 T 1.768e+07 0.00e+00 a 0 0 0 0 >> 317 18.374 57.339 1 T 9.703e+06 0.00e+00 a 0 0 0 0 >> 318 21.972 51.237 1 T 2.078e+07 0.00e+00 a 0 0 0 0 >> 319 21.944 52.420 1 T 1.906e+07 0.00e+00 a 0 0 0 0 >> 320 22.717 52.389 1 T 1.130e+07 0.00e+00 a 0 0 0 0 >> 321 22.410 52.411 1 T 9.889e+06 0.00e+00 a 0 0 0 0 >> 322 22.091 53.328 1 T 1.290e+07 0.00e+00 a 0 0 0 0 >> 323 22.158 54.465 1 T 2.246e+07 0.00e+00 a 0 0 0 0 >> 324 21.964 54.826 1 T 2.331e+07 0.00e+00 a 0 0 0 0 >> 325 22.072 55.837 1 T 2.044e+07 0.00e+00 a 0 0 0 0 >> 327 21.515 54.098 1 T 1.021e+07 0.00e+00 a 0 0 0 0 >> 328 22.416 55.190 1 T 1.561e+07 0.00e+00 a 0 0 0 0 >> 329 24.358 57.488 1 T 1.891e+07 0.00e+00 a 0 0 0 0 >> 330 23.768 56.774 1 T 2.608e+07 0.00e+00 a 0 0 0 0 >> 332 41.084 72.392 1 T 9.164e+06 0.00e+00 a 0 0 0 0 >> 334 44.079 59.607 1 T 1.531e+07 0.00e+00 a 0 0 0 0 >> 335 59.675 44.141 1 T 1.158e+07 0.00e+00 a 0 0 0 0 >> 337 39.240 14.009 1 T 1.061e+07 0.00e+00 a 0 0 0 0 >> 338 39.792 14.321 1 T 9.558e+06 0.00e+00 a 0 0 0 0 >> 339 33.333 64.947 1 T 1.872e+07 0.00e+00 a 0 0 0 0 >> 340 29.717 64.329 1 T 1.435e+07 0.00e+00 a 0 0 0 0 >> 341 45.228 42.752 1 T 2.124e+07 0.00e+00 a 0 0 0 0 >> 345 25.907 47.360 1 T 1.092e+07 0.00e+00 a 0 0 0 0 >> 346 25.277 47.717 1 T 9.420e+06 0.00e+00 a 0 0 0 0 >> 347 24.357 46.716 1 T 1.018e+07 0.00e+00 a 0 0 0 0 >> 348 47.326 26.206 1 T 1.579e+07 0.00e+00 a 0 0 0 0 >> 349 47.632 26.920 1 T 1.263e+07 0.00e+00 a 0 0 0 0 >> 350 48.433 23.687 1 T 1.033e+07 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 . . C 13 C . . 220 ppm . . . 95 . . 34088 13 >> 2 . . C 13 C . . 220 ppm . . . 95 . . 34088 13 >> >> stop_ >> >>save_ >> ; save_