data_27586 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 5 and 7 dimensional spectra of alpha-synuclein ; _BMRB_accession_number 27586 _BMRB_flat_file_name bmr27586.str _Entry_type original _Submission_date 2018-08-23 _Accession_date 2018-08-23 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Examples of XLSY reconstruction of 5D HACACONH, 5D HN(CA)CONH and 7D NHCOCACONH spectra of alpha-synuclein.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pustovalova Yulia . . 2 Orekhov Vladislav Yu . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 284 "13C chemical shifts" 266 "15N chemical shifts" 133 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-24 update BMRB 'update entry citation' 2018-09-11 original author 'original release' stop_ _Original_release_date 2018-08-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; XLSY: Extra-Large NMR Spectroscopy ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30175546 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pustovalova Yulia . . 2 Mayzel Maxim . . 3 Orekhov Vladislav . . stop_ _Journal_abbreviation 'Angew. Chem. Int Ed Engl.' _Journal_volume 57 _Journal_issue 43 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14043 _Page_last 14045 _Year 2018 _Details . loop_ _Keyword IDP NMR NUS XLSY stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name alpha-synuclein _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha-synuclein $alpha-synuclein stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_alpha-synuclein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common alpha-synuclein _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 140 _Mol_residue_sequence ; MDVFMKGLSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASP 3 VAL 4 PHE 5 MET 6 LYS 7 GLY 8 LEU 9 SER 10 LYS 11 ALA 12 LYS 13 GLU 14 GLY 15 VAL 16 VAL 17 ALA 18 ALA 19 ALA 20 GLU 21 LYS 22 THR 23 LYS 24 GLN 25 GLY 26 VAL 27 ALA 28 GLU 29 ALA 30 ALA 31 GLY 32 LYS 33 THR 34 LYS 35 GLU 36 GLY 37 VAL 38 LEU 39 TYR 40 VAL 41 GLY 42 SER 43 LYS 44 THR 45 LYS 46 GLU 47 GLY 48 VAL 49 VAL 50 HIS 51 GLY 52 VAL 53 ALA 54 THR 55 VAL 56 ALA 57 GLU 58 LYS 59 THR 60 LYS 61 GLU 62 GLN 63 VAL 64 THR 65 ASN 66 VAL 67 GLY 68 GLY 69 ALA 70 VAL 71 VAL 72 THR 73 GLY 74 VAL 75 THR 76 ALA 77 VAL 78 ALA 79 GLN 80 LYS 81 THR 82 VAL 83 GLU 84 GLY 85 ALA 86 GLY 87 SER 88 ILE 89 ALA 90 ALA 91 ALA 92 THR 93 GLY 94 PHE 95 VAL 96 LYS 97 LYS 98 ASP 99 GLN 100 LEU 101 GLY 102 LYS 103 ASN 104 GLU 105 GLU 106 GLY 107 ALA 108 PRO 109 GLN 110 GLU 111 GLY 112 ILE 113 LEU 114 GLU 115 ASP 116 MET 117 PRO 118 VAL 119 ASP 120 PRO 121 ASP 122 ASN 123 GLU 124 ALA 125 TYR 126 GLU 127 MET 128 PRO 129 SER 130 GLU 131 GLU 132 GLY 133 TYR 134 GLN 135 ASP 136 TYR 137 GLU 138 PRO 139 GLU 140 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $alpha-synuclein Human 9606 Eukaryota Metazoa Homo sapiens 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 _Details $alpha-synuclein 'recombinant technology' . Escherichia coli . Unknown 'The protein sample was purchased from Giotto Biotech' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $alpha-synuclein 0.6 mM '[U-100% 13C; U-100% 15N]' 'potassium phosphate' 20 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' 'potassium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4.0.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_MATLAB _Saveframe_category software _Name MATLAB _Version R2015b loop_ _Vendor _Address _Electronic_address 'The MathWorks, Inc' . . stop_ loop_ _Task 'chemical shift calculation' 'data analysis' 'peak picking' processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_5D_HACACONH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '5D HACACONH' _Sample_label $sample_1 save_ save_5D_NH(CA)CONH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '5D NH(CA)CONH' _Sample_label $sample_1 save_ save_7D_HNCOCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '7D HNCOCACONH' _Sample_label $sample_1 save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH pressure 1 . atm temperature 273 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_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 na C 13 na ppm 0 na indirect . . . . water H 1 protons ppm 4.7 internal indirect . . . 1.0 na N 15 na ppm 0 na indirect . . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $MATLAB stop_ loop_ _Experiment_label '5D HACACONH' '5D NH(CA)CONH' '7D HNCOCACONH' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name alpha-synuclein _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 2 2 ASP HA H 4.525 . . 2 2 2 ASP C C 175.69 . . 3 2 2 ASP CA C 53.95 . . 4 3 3 VAL H H 8.117 . . 5 3 3 VAL HA H 3.699 . . 6 3 3 VAL C C 175.74 . . 7 3 3 VAL CA C 62.39 . . 8 3 3 VAL N N 120.02 . . 9 4 4 PHE H H 8.221 . . 10 4 4 PHE HA H 4.413 . . 11 4 4 PHE C C 175.68 . . 12 4 4 PHE CA C 57.71 . . 13 4 4 PHE N N 123.20 . . 14 5 5 MET H H 8.095 . . 15 5 5 MET HA H 4.148 . . 16 5 5 MET C C 175.79 . . 17 5 5 MET CA C 55.12 . . 18 5 5 MET N N 121.97 . . 19 6 6 LYS H H 8.141 . . 20 6 6 LYS HA H 3.925 . . 21 6 6 LYS C C 176.99 . . 22 6 6 LYS CA C 56.67 . . 23 6 6 LYS N N 122.25 . . 24 7 7 GLY H H 8.294 . . 25 7 7 GLY HA2 H 3.599 . . 26 7 7 GLY HA3 H 3.599 . . 27 7 7 GLY C C 174.02 . . 28 7 7 GLY CA C 44.90 . . 29 7 7 GLY N N 109.39 . . 30 8 8 LEU H H 7.932 . . 31 8 8 LEU HA H 4.133 . . 32 8 8 LEU C C 177.50 . . 33 8 8 LEU CA C 54.91 . . 34 8 8 LEU N N 121.27 . . 35 9 9 SER H H 8.197 . . 36 9 9 SER HA H 4.181 . . 37 9 9 SER C C 174.41 . . 38 9 9 SER CA C 58.19 . . 39 9 9 SER N N 116.26 . . 40 10 10 LYS H H 8.232 . . 41 10 10 LYS HA H 4.052 . . 42 10 10 LYS C C 176.29 . . 43 10 10 LYS CA C 56.00 . . 44 10 10 LYS N N 123.30 . . 45 11 11 ALA H H 8.162 . . 46 11 11 ALA HA H 3.996 . . 47 11 11 ALA C C 177.76 . . 48 11 11 ALA CA C 52.32 . . 49 11 11 ALA N N 124.93 . . 50 12 12 LYS H H 8.203 . . 51 12 12 LYS HA H 4.011 . . 52 12 12 LYS C C 176.53 . . 53 12 12 LYS CA C 56.28 . . 54 12 12 LYS N N 120.50 . . 55 13 13 GLU H H 8.309 . . 56 13 13 GLU HA H 3.990 . . 57 13 13 GLU C C 176.87 . . 58 13 13 GLU CA C 56.60 . . 59 13 13 GLU N N 121.80 . . 60 14 14 GLY H H 8.332 . . 61 14 14 GLY HA2 H 3.616 . . 62 14 14 GLY HA3 H 3.616 . . 63 14 14 GLY C C 173.86 . . 64 14 14 GLY CA C 44.87 . . 65 14 14 GLY N N 109.57 . . 66 15 15 VAL H H 7.850 . . 67 15 15 VAL HA H 3.794 . . 68 15 15 VAL C C 176.28 . . 69 15 15 VAL CA C 62.39 . . 70 15 15 VAL N N 119.71 . . 71 16 16 VAL H H 8.153 . . 72 16 16 VAL HA H 3.758 . . 73 16 16 VAL C C 175.81 . . 74 16 16 VAL CA C 62.24 . . 75 16 16 VAL N N 124.79 . . 76 17 17 ALA H H 8.312 . . 77 17 17 ALA HA H 4.004 . . 78 17 17 ALA C C 177.50 . . 79 17 17 ALA CA C 52.19 . . 80 17 17 ALA N N 128.22 . . 81 18 18 ALA H H 8.179 . . 82 18 18 ALA HA H 3.960 . . 83 18 18 ALA C C 177.75 . . 84 18 18 ALA CA C 52.41 . . 85 18 18 ALA N N 123.43 . . 86 19 19 ALA H H 8.150 . . 87 19 19 ALA HA H 3.997 . . 88 19 19 ALA C C 178.03 . . 89 19 19 ALA CA C 52.41 . . 90 19 19 ALA N N 122.78 . . 91 20 20 GLU H H 8.206 . . 92 20 20 GLU HA H 3.957 . . 93 20 20 GLU C C 176.77 . . 94 20 20 GLU CA C 56.52 . . 95 20 20 GLU N N 119.68 . . 96 21 21 LYS H H 8.207 . . 97 21 21 LYS HA H 4.075 . . 98 21 21 LYS C C 176.97 . . 99 21 21 LYS CA C 56.46 . . 100 21 21 LYS N N 121.89 . . 101 22 22 THR H H 8.006 . . 102 22 22 THR HA H 4.024 . . 103 22 22 THR C C 174.51 . . 104 22 22 THR CA C 62.07 . . 105 22 22 THR N N 114.72 . . 106 23 23 LYS H H 8.220 . . 107 23 23 LYS HA H 4.040 . . 108 23 23 LYS C C 176.51 . . 109 23 23 LYS CA C 56.37 . . 110 23 23 LYS N N 123.45 . . 111 24 24 GLN H H 8.300 . . 112 24 24 GLN HA H 4.046 . . 113 24 24 GLN C C 176.43 . . 114 24 24 GLN CA C 55.91 . . 115 24 24 GLN N N 121.39 . . 116 25 25 GLY H H 8.363 . . 117 25 25 GLY HA2 H 3.630 . . 118 25 25 GLY HA3 H 3.630 . . 119 25 25 GLY C C 174.06 . . 120 25 25 GLY CA C 44.91 . . 121 25 25 GLY N N 110.02 . . 122 26 26 VAL H H 7.885 . . 123 26 26 VAL HA H 3.773 . . 124 26 26 VAL C C 176.17 . . 125 26 26 VAL CA C 62.38 . . 126 26 26 VAL N N 119.29 . . 127 27 27 ALA H H 8.303 . . 128 27 27 ALA HA H 4.032 . . 129 27 27 ALA C C 177.96 . . 130 27 27 ALA CA C 52.46 . . 131 27 27 ALA N N 127.17 . . 132 28 28 GLU H H 8.273 . . 133 28 28 GLU HA H 3.921 . . 134 28 28 GLU C C 176.48 . . 135 28 28 GLU CA C 56.60 . . 136 28 28 GLU N N 120.22 . . 137 29 29 ALA H H 8.175 . . 138 29 29 ALA HA H 4.000 . . 139 29 29 ALA C C 177.58 . . 140 29 29 ALA CA C 52.33 . . 141 29 29 ALA N N 124.67 . . 142 30 30 ALA H H 8.115 . . 143 30 30 ALA HA H 4.025 . . 144 30 30 ALA C C 178.33 . . 145 30 30 ALA CA C 52.47 . . 146 30 30 ALA N N 122.79 . . 147 31 31 GLY H H 8.197 . . 148 31 31 GLY HA2 H 3.606 . . 149 31 31 GLY HA3 H 3.606 . . 150 31 31 GLY C C 174.04 . . 151 31 31 GLY CA C 44.90 . . 152 31 31 GLY N N 107.28 . . 153 32 32 LYS H H 8.001 . . 154 32 32 LYS HA H 4.179 . . 155 32 32 LYS C C 176.85 . . 156 32 32 LYS CA C 55.99 . . 157 32 32 LYS N N 120.39 . . 158 33 33 THR H H 8.103 . . 159 33 33 THR HA H 4.095 . . 160 33 33 THR C C 174.49 . . 161 33 33 THR CA C 61.74 . . 162 33 33 THR N N 115.08 . . 163 34 34 LYS H H 8.344 . . 164 34 34 LYS HA H 4.038 . . 165 34 34 LYS C C 176.37 . . 166 34 34 LYS CA C 56.28 . . 167 34 34 LYS N N 123.55 . . 168 35 35 GLU H H 8.332 . . 169 35 35 GLU HA H 3.986 . . 170 35 35 GLU C C 176.81 . . 171 35 35 GLU CA C 56.60 . . 172 35 35 GLU N N 121.69 . . 173 36 36 GLY H H 8.311 . . 174 36 36 GLY HA2 H 3.616 . . 175 36 36 GLY HA3 H 3.616 . . 176 36 36 GLY C C 173.85 . . 177 36 36 GLY CA C 44.87 . . 178 36 36 GLY N N 109.48 . . 179 37 37 VAL H H 7.778 . . 180 37 37 VAL HA H 3.753 . . 181 37 37 VAL C C 175.74 . . 182 37 37 VAL CA C 62.17 . . 183 37 37 VAL N N 119.12 . . 184 38 38 LEU H H 8.150 . . 185 38 38 LEU HA H 4.081 . . 186 38 38 LEU C C 176.51 . . 187 38 38 LEU CA C 54.71 . . 188 38 38 LEU N N 125.48 . . 189 39 39 TYR H H 8.134 . . 190 39 39 TYR HA H 4.389 . . 191 39 39 TYR C C 175.43 . . 192 39 39 TYR CA C 57.60 . . 193 39 39 TYR N N 122.00 . . 194 40 40 VAL H H 7.958 . . 195 40 40 VAL HA H 3.750 . . 196 40 40 VAL C C 176.03 . . 197 40 40 VAL CA C 62.05 . . 198 40 40 VAL N N 122.82 . . 199 41 41 GLY H H 7.945 . . 200 41 41 GLY HA2 H 3.594 . . 201 41 41 GLY HA3 H 3.594 . . 202 41 41 GLY C C 173.80 . . 203 41 41 GLY CA C 44.72 . . 204 41 41 GLY N N 111.67 . . 205 42 42 SER H H 8.129 . . 206 42 42 SER HA H 4.220 . . 207 42 42 SER C C 174.60 . . 208 42 42 SER CA C 58.16 . . 209 42 42 SER N N 115.20 . . 210 43 43 LYS H H 8.355 . . 211 43 43 LYS HA H 4.176 . . 212 43 43 LYS C C 176.72 . . 213 43 43 LYS CA C 56.20 . . 214 43 43 LYS N N 123.14 . . 215 44 44 THR H H 8.049 . . 216 44 44 THR HA H 4.063 . . 217 44 44 THR C C 174.43 . . 218 44 44 THR CA C 61.72 . . 219 44 44 THR N N 114.95 . . 220 45 45 LYS H H 8.295 . . 221 45 45 LYS HA H 4.038 . . 222 45 45 LYS C C 176.37 . . 223 45 45 LYS CA C 56.28 . . 224 45 45 LYS N N 123.45 . . 225 46 46 GLU H H 8.332 . . 226 46 46 GLU HA H 3.988 . . 227 46 46 GLU C C 176.89 . . 228 46 46 GLU CA C 56.62 . . 229 46 46 GLU N N 121.69 . . 230 47 47 GLY H H 8.303 . . 231 47 47 GLY HA2 H 3.601 . . 232 47 47 GLY HA3 H 3.601 . . 233 47 47 GLY C C 173.70 . . 234 47 47 GLY CA C 44.83 . . 235 47 47 GLY N N 109.71 . . 236 48 48 VAL H H 7.788 . . 237 48 48 VAL HA H 3.785 . . 238 48 48 VAL C C 175.88 . . 239 48 48 VAL CA C 62.11 . . 240 48 48 VAL N N 119.49 . . 241 49 49 VAL H H 8.157 . . 242 49 49 VAL HA H 3.758 . . 243 49 49 VAL C C 175.72 . . 244 49 49 VAL CA C 62.03 . . 245 49 49 VAL N N 124.55 . . 246 50 50 HIS H H 8.440 . . 247 50 50 HIS HA H 4.493 . . 248 50 50 HIS C C 175.22 . . 249 50 50 HIS CA C 55.55 . . 250 50 50 HIS N N 123.75 . . 251 51 51 GLY H H 8.320 . . 252 51 51 GLY HA2 H 3.607 . . 253 51 51 GLY HA3 H 3.607 . . 254 51 51 GLY C C 173.61 . . 255 51 51 GLY CA C 44.75 . . 256 51 51 GLY N N 110.09 . . 257 52 52 VAL H H 7.931 . . 258 52 52 VAL HA H 3.846 . . 259 52 52 VAL C C 175.77 . . 260 52 52 VAL CA C 61.85 . . 261 52 52 VAL N N 119.16 . . 262 53 53 ALA H H 8.362 . . 263 53 53 ALA HA H 4.169 . . 264 53 53 ALA C C 177.69 . . 265 53 53 ALA CA C 52.10 . . 266 53 53 ALA N N 127.89 . . 267 54 54 THR H H 8.087 . . 268 54 54 THR HA H 4.067 . . 269 54 54 THR C C 174.37 . . 270 54 54 THR CA C 61.66 . . 271 54 54 THR N N 114.30 . . 272 55 55 VAL H H 8.099 . . 273 55 55 VAL HA H 3.790 . . 274 55 55 VAL C C 175.70 . . 275 55 55 VAL CA C 62.15 . . 276 55 55 VAL N N 122.59 . . 277 56 56 ALA H H 8.288 . . 278 56 56 ALA HA H 4.032 . . 279 56 56 ALA C C 177.64 . . 280 56 56 ALA CA C 52.23 . . 281 56 56 ALA N N 127.79 . . 282 57 57 GLU H H 8.243 . . 283 57 57 GLU HA H 3.946 . . 284 57 57 GLU C C 176.56 . . 285 57 57 GLU CA C 56.42 . . 286 57 57 GLU N N 120.50 . . 287 58 58 LYS H H 8.294 . . 288 58 58 LYS HA H 4.111 . . 289 58 58 LYS C C 176.82 . . 290 58 58 LYS CA C 56.21 . . 291 58 58 LYS N N 122.39 . . 292 59 59 THR H H 8.078 . . 293 59 59 THR HA H 4.026 . . 294 59 59 THR C C 174.47 . . 295 59 59 THR CA C 61.97 . . 296 59 59 THR N N 115.37 . . 297 60 60 LYS H H 8.251 . . 298 60 60 LYS HA H 4.011 . . 299 60 60 LYS C C 176.53 . . 300 60 60 LYS CA C 56.28 . . 301 60 60 LYS N N 123.35 . . 302 61 61 GLU H H 8.309 . . 303 61 61 GLU HA H 3.961 . . 304 61 61 GLU C C 176.27 . . 305 61 61 GLU CA C 56.49 . . 306 61 61 GLU N N 121.80 . . 307 62 62 GLN H H 8.292 . . 308 62 62 GLN HA H 4.101 . . 309 62 62 GLN C C 175.81 . . 310 62 62 GLN CA C 55.52 . . 311 62 62 GLN N N 121.40 . . 312 63 63 VAL H H 8.153 . . 313 63 63 VAL HA H 3.905 . . 314 63 63 VAL C C 176.18 . . 315 63 63 VAL CA C 62.24 . . 316 63 63 VAL N N 121.53 . . 317 64 64 THR H H 8.169 . . 318 64 64 THR HA H 4.121 . . 319 64 64 THR C C 173.88 . . 320 64 64 THR CA C 61.60 . . 321 64 64 THR N N 117.58 . . 322 65 65 ASN H H 8.392 . . 323 65 65 ASN HA H 4.618 . . 324 65 65 ASN C C 175.06 . . 325 65 65 ASN CA C 52.81 . . 326 65 65 ASN N N 121.49 . . 327 66 66 VAL H H 8.104 . . 328 66 66 VAL HA H 3.822 . . 329 66 66 VAL C C 176.70 . . 330 66 66 VAL CA C 62.51 . . 331 66 66 VAL N N 120.31 . . 332 67 67 GLY H H 8.424 . . 333 67 67 GLY HA2 H 3.640 . . 334 67 67 GLY HA3 H 3.640 . . 335 67 67 GLY C C 174.50 . . 336 67 67 GLY CA C 44.91 . . 337 67 67 GLY N N 112.11 . . 338 68 68 GLY H H 8.115 . . 339 68 68 GLY HA2 H 3.607 . . 340 68 68 GLY HA3 H 3.607 . . 341 68 68 GLY C C 173.56 . . 342 68 68 GLY CA C 44.61 . . 343 68 68 GLY N N 108.36 . . 344 69 69 ALA H H 8.040 . . 345 69 69 ALA HA H 4.101 . . 346 69 69 ALA C C 177.51 . . 347 69 69 ALA CA C 51.97 . . 348 69 69 ALA N N 123.52 . . 349 70 70 VAL H H 8.076 . . 350 70 70 VAL HA H 3.792 . . 351 70 70 VAL C C 176.17 . . 352 70 70 VAL CA C 62.26 . . 353 70 70 VAL N N 120.02 . . 354 71 71 VAL H H 8.247 . . 355 71 71 VAL HA H 3.937 . . 356 71 71 VAL C C 176.12 . . 357 71 71 VAL CA C 61.99 . . 358 71 71 VAL N N 124.91 . . 359 72 72 THR H H 8.172 . . 360 72 72 THR HA H 4.120 . . 361 72 72 THR C C 174.74 . . 362 72 72 THR CA C 61.66 . . 363 72 72 THR N N 118.08 . . 364 73 73 GLY H H 8.309 . . 365 73 73 GLY HA2 H 3.664 . . 366 73 73 GLY HA3 H 3.664 . . 367 73 73 GLY C C 173.86 . . 368 73 73 GLY CA C 44.83 . . 369 73 73 GLY N N 110.85 . . 370 74 74 VAL H H 7.952 . . 371 74 74 VAL HA H 3.900 . . 372 74 74 VAL C C 176.40 . . 373 74 74 VAL CA C 62.20 . . 374 74 74 VAL N N 119.10 . . 375 75 75 THR H H 8.161 . . 376 75 75 THR HA H 4.058 . . 377 75 75 THR C C 173.92 . . 378 75 75 THR CA C 61.77 . . 379 75 75 THR N N 118.32 . . 380 76 76 ALA H H 8.230 . . 381 76 76 ALA HA H 4.098 . . 382 76 76 ALA C C 177.44 . . 383 76 76 ALA CA C 52.11 . . 384 76 76 ALA N N 127.06 . . 385 77 77 VAL H H 7.997 . . 386 77 77 VAL HA H 3.735 . . 387 77 77 VAL C C 175.86 . . 388 77 77 VAL CA C 62.08 . . 389 77 77 VAL N N 119.53 . . 390 78 78 ALA H H 8.265 . . 391 78 78 ALA HA H 4.037 . . 392 78 78 ALA C C 177.50 . . 393 78 78 ALA CA C 52.15 . . 394 78 78 ALA N N 127.78 . . 395 79 79 GLN H H 8.246 . . 396 79 79 GLN HA H 4.029 . . 397 79 79 GLN C C 175.79 . . 398 79 79 GLN CA C 55.47 . . 399 79 79 GLN N N 119.90 . . 400 80 80 LYS H H 8.297 . . 401 80 80 LYS HA H 4.126 . . 402 80 80 LYS C C 176.53 . . 403 80 80 LYS CA C 56.11 . . 404 80 80 LYS N N 122.85 . . 405 81 81 THR H H 8.155 . . 406 81 81 THR HA H 4.102 . . 407 81 81 THR C C 174.27 . . 408 81 81 THR CA C 61.72 . . 409 81 81 THR N N 116.35 . . 410 82 82 VAL H H 8.162 . . 411 82 82 VAL HA H 3.825 . . 412 82 82 VAL C C 175.99 . . 413 82 82 VAL CA C 62.13 . . 414 82 82 VAL N N 122.60 . . 415 83 83 GLU H H 8.442 . . 416 83 83 GLU HA H 4.006 . . 417 83 83 GLU C C 176.89 . . 418 83 83 GLU CA C 56.56 . . 419 83 83 GLU N N 124.96 . . 420 84 84 GLY H H 8.381 . . 421 84 84 GLY HA2 H 3.619 . . 422 84 84 GLY HA3 H 3.619 . . 423 84 84 GLY C C 173.97 . . 424 84 84 GLY CA C 44.84 . . 425 84 84 GLY N N 110.20 . . 426 85 85 ALA H H 8.134 . . 427 85 85 ALA HA H 4.059 . . 428 85 85 ALA C C 178.36 . . 429 85 85 ALA CA C 52.53 . . 430 85 85 ALA N N 123.70 . . 431 86 86 GLY H H 8.367 . . 432 86 86 GLY HA2 H 3.633 . . 433 86 86 GLY HA3 H 3.633 . . 434 86 86 GLY C C 174.14 . . 435 86 86 GLY CA C 44.85 . . 436 86 86 GLY N N 107.65 . . 437 87 87 SER H H 8.034 . . 438 87 87 SER HA H 4.243 . . 439 87 87 SER C C 174.56 . . 440 87 87 SER CA C 58.14 . . 441 87 87 SER N N 115.29 . . 442 88 88 ILE H H 8.063 . . 443 88 88 ILE HA H 3.873 . . 444 88 88 ILE C C 176.11 . . 445 88 88 ILE CA C 61.17 . . 446 88 88 ILE N N 122.40 . . 447 89 89 ALA H H 8.215 . . 448 89 89 ALA HA H 3.985 . . 449 89 89 ALA C C 177.43 . . 450 89 89 ALA CA C 52.28 . . 451 89 89 ALA N N 127.75 . . 452 90 90 ALA H H 8.070 . . 453 90 90 ALA HA H 3.983 . . 454 90 90 ALA C C 177.59 . . 455 90 90 ALA CA C 52.11 . . 456 90 90 ALA N N 123.01 . . 457 91 91 ALA H H 8.156 . . 458 91 91 ALA HA H 4.104 . . 459 91 91 ALA C C 178.00 . . 460 91 91 ALA CA C 52.29 . . 461 91 91 ALA N N 123.06 . . 462 92 92 THR H H 7.958 . . 463 92 92 THR HA H 4.040 . . 464 92 92 THR C C 174.98 . . 465 92 92 THR CA C 61.82 . . 466 92 92 THR N N 112.06 . . 467 93 93 GLY H H 8.182 . . 468 93 93 GLY HA2 H 3.561 . . 469 93 93 GLY HA3 H 3.561 . . 470 93 93 GLY C C 173.45 . . 471 93 93 GLY CA C 44.75 . . 472 93 93 GLY N N 110.20 . . 473 94 94 PHE H H 7.963 . . 474 94 94 PHE HA H 4.422 . . 475 94 94 PHE C C 175.31 . . 476 94 94 PHE CA C 57.54 . . 477 94 94 PHE N N 119.96 . . 478 95 95 VAL H H 7.930 . . 479 95 95 VAL HA H 3.693 . . 480 95 95 VAL C C 175.27 . . 481 95 95 VAL CA C 61.85 . . 482 95 95 VAL N N 123.23 . . 483 96 96 LYS H H 8.263 . . 484 96 96 LYS HA H 3.956 . . 485 96 96 LYS C C 176.35 . . 486 96 96 LYS CA C 56.10 . . 487 96 96 LYS N N 126.07 . . 488 97 97 LYS H H 8.338 . . 489 97 97 LYS HA H 4.014 . . 490 97 97 LYS C C 176.23 . . 491 97 97 LYS CA C 56.29 . . 492 97 97 LYS N N 123.40 . . 493 98 98 ASP H H 8.279 . . 494 98 98 ASP HA H 4.354 . . 495 98 98 ASP C C 176.07 . . 496 98 98 ASP CA C 54.17 . . 497 98 98 ASP N N 120.81 . . 498 99 99 GLN H H 8.209 . . 499 99 99 GLN HA H 4.059 . . 500 99 99 GLN C C 175.88 . . 501 99 99 GLN CA C 55.55 . . 502 99 99 GLN N N 119.82 . . 503 100 100 LEU H H 8.158 . . 504 100 100 LEU HA H 4.073 . . 505 100 100 LEU C C 177.87 . . 506 100 100 LEU CA C 55.13 . . 507 100 100 LEU N N 122.54 . . 508 101 101 GLY H H 8.354 . . 509 101 101 GLY HA2 H 3.588 . . 510 101 101 GLY HA3 H 3.588 . . 511 101 101 GLY C C 173.93 . . 512 101 101 GLY CA C 44.86 . . 513 101 101 GLY N N 109.28 . . 514 102 102 LYS H H 8.080 . . 515 102 102 LYS HA H 4.070 . . 516 102 102 LYS C C 176.31 . . 517 102 102 LYS CA C 55.96 . . 518 102 102 LYS N N 120.46 . . 519 103 103 ASN H H 8.490 . . 520 103 103 ASN HA H 4.519 . . 521 103 103 ASN C C 175.12 . . 522 103 103 ASN CA C 53.02 . . 523 103 103 ASN N N 119.67 . . 524 104 104 GLU H H 8.351 . . 525 104 104 GLU HA H 4.038 . . 526 104 104 GLU C C 176.37 . . 527 104 104 GLU CA C 56.28 . . 528 104 104 GLU N N 121.14 . . 529 105 105 GLU H H 8.332 . . 530 105 105 GLU HA H 3.988 . . 531 105 105 GLU C C 176.89 . . 532 105 105 GLU CA C 56.62 . . 533 105 105 GLU N N 121.69 . . 534 106 106 GLY H H 8.303 . . 535 106 106 GLY HA2 H 3.585 . . 536 106 106 GLY HA3 H 3.585 . . 537 106 106 GLY C C 173.24 . . 538 106 106 GLY CA C 44.56 . . 539 106 106 GLY N N 109.71 . . 540 107 107 ALA H H 8.005 . . 541 107 107 ALA N N 124.70 . . 542 108 108 PRO HA H 4.193 . . 543 108 108 PRO C C 176.93 . . 544 108 108 PRO CA C 62.95 . . 545 109 109 GLN H H 8.456 . . 546 109 109 GLN HA H 4.042 . . 547 109 109 GLN C C 175.84 . . 548 109 109 GLN CA C 55.46 . . 549 109 109 GLN N N 120.80 . . 550 110 110 GLU H H 8.392 . . 551 110 110 GLU HA H 4.035 . . 552 110 110 GLU C C 176.71 . . 553 110 110 GLU CA C 56.41 . . 554 110 110 GLU N N 122.16 . . 555 111 111 GLY H H 8.357 . . 556 111 111 GLY HA2 H 3.599 . . 557 111 111 GLY HA3 H 3.599 . . 558 111 111 GLY C C 173.61 . . 559 111 111 GLY CA C 44.83 . . 560 111 111 GLY N N 109.73 . . 561 112 112 ILE H H 7.865 . . 562 112 112 ILE HA H 3.881 . . 563 112 112 ILE C C 176.09 . . 564 112 112 ILE CA C 60.75 . . 565 112 112 ILE N N 119.76 . . 566 113 113 LEU H H 8.272 . . 567 113 113 LEU HA H 4.146 . . 568 113 113 LEU C C 177.01 . . 569 113 113 LEU CA C 54.73 . . 570 113 113 LEU N N 126.69 . . 571 114 114 GLU H H 8.291 . . 572 114 114 GLU HA H 3.980 . . 573 114 114 GLU C C 175.72 . . 574 114 114 GLU CA C 56.21 . . 575 114 114 GLU N N 121.91 . . 576 115 115 ASP H H 8.229 . . 577 115 115 ASP HA H 4.365 . . 578 115 115 ASP C C 175.60 . . 579 115 115 ASP CA C 53.94 . . 580 115 115 ASP N N 121.05 . . 581 116 116 MET H H 8.117 . . 582 116 116 MET N N 121.64 . . 583 117 117 PRO HA H 4.228 . . 584 117 117 PRO C C 176.57 . . 585 117 117 PRO CA C 62.76 . . 586 118 118 VAL H H 8.156 . . 587 118 118 VAL HA H 3.754 . . 588 118 118 VAL C C 175.57 . . 589 118 118 VAL CA C 61.77 . . 590 118 118 VAL N N 120.40 . . 591 119 119 ASP H H 8.374 . . 592 119 119 ASP N N 125.57 . . 593 120 120 PRO HA H 4.066 . . 594 120 120 PRO C C 176.80 . . 595 120 120 PRO CA C 63.38 . . 596 121 121 ASP H H 8.261 . . 597 121 121 ASP HA H 4.402 . . 598 121 121 ASP C C 176.03 . . 599 121 121 ASP CA C 54.25 . . 600 121 121 ASP N N 118.93 . . 601 122 122 ASN H H 7.995 . . 602 122 122 ASN HA H 4.495 . . 603 122 122 ASN C C 175.23 . . 604 122 122 ASN CA C 53.16 . . 605 122 122 ASN N N 118.73 . . 606 123 123 GLU H H 8.262 . . 607 123 123 GLU HA H 3.923 . . 608 123 123 GLU C C 175.94 . . 609 123 123 GLU CA C 56.61 . . 610 123 123 GLU N N 121.46 . . 611 124 124 ALA H H 8.101 . . 612 124 124 ALA HA H 4.015 . . 613 124 124 ALA C C 177.08 . . 614 124 124 ALA CA C 52.00 . . 615 124 124 ALA N N 124.08 . . 616 125 125 TYR H H 7.894 . . 617 125 125 TYR HA H 4.303 . . 618 125 125 TYR C C 175.19 . . 619 125 125 TYR CA C 57.50 . . 620 125 125 TYR N N 119.55 . . 621 126 126 GLU H H 8.016 . . 622 126 126 GLU HA H 3.977 . . 623 126 126 GLU C C 175.30 . . 624 126 126 GLU CA C 55.41 . . 625 126 126 GLU N N 123.42 . . 626 127 127 MET H H 8.284 . . 627 127 127 MET N N 123.51 . . 628 128 128 PRO HA H 4.204 . . 629 128 128 PRO C C 176.76 . . 630 128 128 PRO CA C 62.94 . . 631 129 129 SER H H 8.349 . . 632 129 129 SER HA H 4.182 . . 633 129 129 SER C C 174.63 . . 634 129 129 SER CA C 58.01 . . 635 129 129 SER N N 116.31 . . 636 130 130 GLU H H 8.446 . . 637 130 130 GLU HA H 4.031 . . 638 130 130 GLU C C 176.41 . . 639 130 130 GLU CA C 56.40 . . 640 130 130 GLU N N 122.87 . . 641 131 131 GLU H H 8.345 . . 642 131 131 GLU HA H 3.959 . . 643 131 131 GLU C C 176.84 . . 644 131 131 GLU CA C 56.65 . . 645 131 131 GLU N N 121.58 . . 646 132 132 GLY H H 8.277 . . 647 132 132 GLY HA2 H 3.552 . . 648 132 132 GLY HA3 H 3.552 . . 649 132 132 GLY C C 173.68 . . 650 132 132 GLY CA C 44.71 . . 651 132 132 GLY N N 109.40 . . 652 133 133 TYR H H 7.932 . . 653 133 133 TYR HA H 4.292 . . 654 133 133 TYR C C 175.60 . . 655 133 133 TYR CA C 57.87 . . 656 133 133 TYR N N 119.94 . . 657 134 134 GLN H H 8.113 . . 658 134 134 GLN HA H 3.979 . . 659 134 134 GLN C C 174.75 . . 660 134 134 GLN CA C 55.18 . . 661 134 134 GLN N N 122.34 . . 662 135 135 ASP H H 8.113 . . 663 135 135 ASP HA H 4.318 . . 664 135 135 ASP C C 175.34 . . 665 135 135 ASP CA C 53.94 . . 666 135 135 ASP N N 121.35 . . 667 136 136 TYR H H 7.909 . . 668 136 136 TYR HA H 4.345 . . 669 136 136 TYR C C 174.89 . . 670 136 136 TYR CA C 57.32 . . 671 136 136 TYR N N 120.14 . . 672 137 137 GLU H H 8.117 . . 673 137 137 GLU N N 125.11 . . 674 138 138 PRO HA H 4.090 . . 675 138 138 PRO C C 176.74 . . 676 138 138 PRO CA C 62.78 . . 677 139 139 GLU H H 8.393 . . 678 139 139 GLU HA H 3.933 . . 679 139 139 GLU C C 175.22 . . 680 139 139 GLU CA C 56.31 . . 681 139 139 GLU N N 121.24 . . 682 140 140 ALA H H 7.855 . . 683 140 140 ALA N N 130.71 . . stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $MATLAB stop_ _Experiment_label '5D HACACONH' _Number_of_spectral_dimensions 5 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HA 2 C CA 3 C CO 4 N N 5 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 27586 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '5D HACACONH' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 5 >> _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 >>; >># 5D HACACONH assigned peak list >> >># F1(Ha,t1) -> F2(Ca,t2) -> F2(C=O,t3) >># -> F3(N,t4) -> F1(NH,t5) >> >># Peak# F5 F4 F3 F2 F1 Intensity Assignment >># Assignment: Residue number corresponding to an amide group H(F5)/N(F4) >> >> 1 8.490 119.671 176.314 55.959 4.070 1.961e+11 103 >> 2 8.456 120.804 176.935 62.949 4.193 2.395e+11 109 >> 3 8.446 122.866 174.632 58.013 4.182 3.589e+11 130 >> 4 8.442 124.959 175.986 62.128 3.825 3.634e+11 83 >> 5 8.440 123.750 175.721 62.025 3.758 1.735e+11 50 >> 6 8.424 112.113 176.695 62.506 3.822 3.100e+11 67 >> 7 8.392 121.486 173.884 61.602 4.121 1.779e+11 65 >> 8 8.277 109.403 176.835 56.646 3.959 2.180e+11 132 >> 9 8.311 109.479 176.808 56.600 3.986 4.327e+11 36 >> 10 8.357 109.735 176.711 56.413 4.035 3.521e+11 111 >> 11 8.303 109.710 176.888 56.619 3.988 2.783e+11 47 >> 12 8.332 109.574 176.873 56.602 3.990 1.521e+11 14 >> 13 8.381 110.201 176.892 56.563 4.006 2.594e+11 84 >> 14 8.393 121.238 176.738 62.782 4.090 4.360e+11 139 >> 15 8.392 122.160 175.837 55.463 4.042 3.122e+11 110 >> 16 8.374 125.574 175.570 61.770 3.754 3.206e+11 119 >> 17 8.367 107.645 178.358 52.525 4.059 2.735e+11 86 >> 18 8.363 110.025 176.429 55.907 4.046 1.250e+11 25 >> 19 8.355 123.140 174.599 58.159 4.220 1.764e+11 43 >> 20 8.362 127.888 175.766 61.848 3.846 3.793e+11 53 >> 21 8.354 109.276 177.870 55.128 4.073 2.533e+11 101 >> 22 8.351 121.140 175.116 53.022 4.519 2.434e+11 104 >> 23 8.349 116.313 176.757 62.940 4.204 2.992e+11 129 >> 24 8.300 121.394 176.513 56.369 4.040 1.900e+11 24 >> 25 8.292 121.396 176.271 56.488 3.961 1.964e+11 62 >> 26 8.279 120.811 176.232 56.288 4.014 2.300e+11 98 >> 27 8.332 121.687 176.366 56.283 4.038 4.100e+11 35 >> 28 8.294 122.391 176.556 56.416 3.946 2.139e+11 58 >> 29 8.345 121.581 176.408 56.404 4.031 2.919e+11 131 >> 30 8.309 121.801 176.526 56.283 4.011 1.646e+11 13 >> 31 8.344 123.547 174.492 61.741 4.095 2.351e+11 34 >> 32 8.338 123.402 176.354 56.098 3.956 1.842e+11 97 >> 33 8.251 123.350 174.472 61.969 4.026 2.295e+11 60 >> 34 8.220 123.454 174.511 62.070 4.024 1.731e+11 23 >> 35 8.295 123.451 174.425 61.723 4.063 2.807e+11 45 >> 36 8.288 127.786 175.700 62.146 3.790 2.703e+11 56 >> 37 8.312 128.225 175.813 62.242 3.758 2.520e+11 17 >> 38 8.265 127.780 175.856 62.082 3.735 2.728e+11 78 >> 39 8.309 110.851 174.745 61.662 4.120 2.315e+11 73 >> 40 8.297 122.845 175.789 55.472 4.029 2.627e+11 80 >> 41 8.303 127.174 176.174 62.378 3.773 2.758e+11 27 >> 42 8.294 109.391 176.994 56.670 3.925 1.370e+11 7 >> 43 8.291 121.908 177.014 54.732 4.146 3.718e+11 114 >> 44 8.284 123.511 175.304 55.415 3.977 3.577e+11 127 >> 45 8.272 126.686 176.087 60.750 3.881 3.443e+11 113 >> 46 8.273 120.216 177.956 52.464 4.032 2.920e+11 28 >> 47 8.262 121.459 175.226 53.163 4.495 2.690e+11 123 >> 48 8.261 118.930 176.803 63.378 4.066 2.731e+11 121 >> 49 8.263 126.075 175.272 61.849 3.693 2.628e+11 96 >> 50 8.246 119.903 177.497 52.147 4.037 2.627e+11 79 >> 51 8.203 120.498 177.763 52.324 3.996 1.588e+11 12 >> 52 8.243 120.501 177.639 52.230 4.032 2.755e+11 57 >> 53 8.247 124.914 176.170 62.257 3.792 3.655e+11 71 >> 54 8.232 123.295 174.411 58.186 4.181 9.028e+10 10 >> 55 8.230 127.062 173.915 61.768 4.058 3.641e+11 76 >> 56 8.229 121.048 175.723 56.212 3.980 3.868e+11 115 >> 57 8.221 123.199 175.742 62.393 3.699 1.731e+11 4 >> 58 8.228 123.521 175.417 62.052 3.731 8.574e+10 - >> 59 8.207 121.892 176.772 56.522 3.957 2.209e+11 21 >> 60 8.215 127.745 176.112 61.167 3.873 3.678e+11 89 >> 61 8.209 119.825 176.069 54.171 4.354 2.114e+11 99 >> 62 8.206 119.679 178.032 52.415 3.997 2.188e+11 20 >> 63 8.204 125.147 176.248 55.996 4.058 6.683e+10 - >> 64 8.162 124.926 176.289 56.005 4.052 1.712e+11 11 >> 65 8.197 107.279 178.325 52.474 4.025 1.855e+11 31 >> 66 8.207 125.251 176.027 62.099 3.839 4.521e+10 - >> 67 8.197 116.260 177.505 54.905 4.133 9.629e+10 9 >> 68 8.182 110.203 174.985 61.821 4.040 2.249e+11 93 >> 69 8.179 123.426 177.499 52.189 4.004 1.905e+11 18 >> 70 8.156 123.057 177.592 52.108 3.983 2.663e+11 91 >> 71 8.115 122.792 177.581 52.335 4.000 2.650e+11 30 >> 72 8.172 118.084 176.125 61.993 3.937 2.033e+11 72 >> 73 8.161 118.317 176.398 62.204 3.900 2.920e+11 75 >> 74 8.169 117.582 176.180 62.239 3.905 2.884e+11 64 >> 75 8.175 124.666 176.481 56.598 3.921 2.681e+11 29 >> 76 8.162 122.605 174.273 61.719 4.102 3.035e+11 82 >> 77 8.153 124.795 176.283 62.394 3.794 3.063e+11 16 >> 78 8.156 120.397 176.571 62.760 4.228 2.646e+11 118 >> 79 8.155 116.351 176.534 56.115 4.126 2.815e+11 81 >> 80 8.153 121.526 175.805 55.519 4.101 2.442e+11 63 >> 81 8.141 122.254 175.788 55.120 4.148 1.063e+11 6 >> 82 8.158 122.537 175.875 55.554 4.059 3.698e+11 100 >> 83 8.157 124.555 175.885 62.107 3.785 3.019e+11 49 >> 84 8.150 125.484 175.741 62.168 3.753 2.300e+11 38 >> 85 8.150 122.782 177.754 52.405 3.960 2.459e+11 19 >> 86 8.134 122.003 176.506 54.705 4.081 1.819e+11 39 >> 87 8.134 123.697 173.969 44.842 3.619 -1.856e+11 85 >> 88 8.117 121.636 175.600 53.943 4.365 2.556e+11 116 >> 89 8.117 125.110 174.887 57.316 4.345 3.527e+11 137 >> 90 8.129 115.199 173.796 44.724 3.594 -1.733e+11 42 >> 91 8.117 120.019 175.687 53.948 4.525 1.630e+11 3 >> 92 8.095 121.967 175.679 57.709 4.413 1.497e+11 5 >> 93 8.113 122.337 175.599 57.869 4.292 3.124e+11 134 >> 94 8.113 121.355 174.746 55.180 3.979 2.809e+11 135 >> 95 8.115 108.358 174.497 44.911 3.640 -5.466e+11 68 >> 96 8.104 120.309 175.061 52.812 4.618 2.651e+11 66 >> 97 8.049 114.949 176.725 56.202 4.176 2.606e+11 44 >> 98 8.078 115.374 176.822 56.213 4.111 2.099e+11 59 >> 99 8.103 115.083 176.852 55.990 4.179 2.739e+11 33 >>100 8.099 122.594 174.374 61.661 4.067 2.660e+11 55 >>101 8.101 124.082 175.937 56.614 3.923 2.751e+11 124 >>102 8.095 122.875 175.230 57.385 4.453 6.550e+10 - >>103 8.087 114.296 177.694 52.096 4.169 2.157e+11 54 >>104 8.076 120.019 177.512 51.969 4.101 4.633e+11 70 >>105 8.080 120.456 173.930 44.859 3.588 -1.819e+11 102 >>106 8.070 123.006 177.426 52.277 3.985 2.882e+11 90 >>107 8.075 119.905 175.503 54.002 4.512 7.954e+10 - >>108 8.063 122.402 174.561 58.138 4.243 3.159e+11 88 >>109 8.034 115.290 174.137 44.855 3.633 -3.597e+11 87 >>110 8.040 123.517 173.558 44.607 3.607 -4.496e+11 69 >>111 8.016 123.419 175.190 57.499 4.303 2.710e+11 126 >>112 8.006 114.717 176.973 56.464 4.075 1.561e+11 22 >>113 8.005 124.698 173.243 44.565 3.585 -5.344e+11 107 >>114 7.995 118.733 176.034 54.246 4.402 2.214e+11 122 >>115 7.997 119.532 177.439 52.113 4.098 2.842e+11 77 >>116 8.001 120.388 174.037 44.902 3.606 -1.417e+11 32 >>117 7.958 122.818 175.427 57.599 4.389 1.615e+11 40 >>118 7.958 112.064 177.997 52.294 4.104 2.695e+11 92 >>119 7.963 119.964 173.452 44.754 3.561 -2.948e+11 94 >>120 7.952 119.102 173.861 44.827 3.664 -2.560e+11 74 >>121 7.945 111.667 176.029 62.045 3.750 1.873e+11 41 >>122 7.930 123.234 175.313 57.538 4.422 1.940e+11 95 >>123 7.932 119.944 173.676 44.706 3.552 -3.969e+11 133 >>124 7.931 119.158 173.607 44.754 3.607 -2.069e+11 52 >>125 7.932 121.266 174.021 44.902 3.599 -2.013e+11 8 >>126 7.940 119.825 173.815 44.796 3.619 2.430e+10 - >>127 7.909 120.142 175.341 53.935 4.318 3.700e+11 136 >>128 7.894 119.545 177.077 52.000 4.015 3.127e+11 125 >>129 7.885 119.289 174.057 44.915 3.630 -1.328e+11 26 >>130 7.850 119.713 173.856 44.874 3.616 -2.113e+11 15 >>131 7.865 119.759 173.609 44.831 3.599 -2.762e+11 112 >>132 7.855 130.706 175.218 56.306 3.933 5.243e+11 140 >>133 7.778 119.124 173.846 44.875 3.616 -1.300e+11 37 >>134 7.788 119.491 173.704 44.835 3.601 -3.283e+11 48 >>135 7.667 128.518 174.600 61.984 3.747 8.570e+10 - >>136 8.320 110.089 175.215 55.554 4.493 1.293e+11 51 >>137 7.752 127.781 174.549 55.002 4.211 8.242e+10 - >>; >> >> 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 HA . . 3 ppm . . . . . . 27586 1 >> 2 . . C 13 CA . . 24 ppm . . . . . . 27586 1 >> 3 . . C 13 CO . . 6 ppm . . . . . . 27586 1 >> 4 . . N 15 N . . 26 ppm . . . . . . 27586 1 >> 5 . . H 1 HN . . 14 ppm . . . . . . 27586 1 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 2 $MATLAB . . 27586 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $MATLAB stop_ _Experiment_label '5D NH(CA)CONH' _Number_of_spectral_dimensions 5 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 C CO 4 N N 5 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_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 27586 >> _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 2 >> _Spectral_peak_list.Experiment_name '5D NH(CA)CONH' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 5 >> _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 >>; >># 5D HN(CA)CONH assigned peak list >> >># F1(H,t1) -> F3(N,t2) -> F2(Ca) -> F2(C=O,t3) >># -> F3(N,t4) -> F1(H,t5) >> >># Peak# F5 F4 F3 F2 F1 Intensity Assignment >># Assignment: Residue number corresponding to an amide group H(F5)/N(F4) >> >> 1 8.488 119.673 176.314 120.464 8.064 1.028e+11 103 >> 2 8.490 119.676 176.313 119.677 8.481 6.106e+10 - >> 3 8.455 120.803 176.935 120.775 8.445 7.998e+10 - >> 4 8.441 124.951 175.991 122.603 8.145 1.264e+11 83 >> 5 8.438 123.752 175.718 124.556 8.139 1.091e+11 50 >> 6 8.445 122.858 174.634 116.316 8.335 1.656e+11 130 >> 7 8.441 124.946 175.991 124.948 8.431 8.947e+10 - >> 8 8.446 122.860 174.638 122.856 8.435 6.567e+10 - >> 9 8.424 112.103 176.695 120.320 8.085 8.378e+10 67 >> 10 8.425 112.111 176.696 112.104 8.411 6.318e+10 - >> 11 8.391 122.165 175.832 120.807 8.445 1.518e+11 110 >> 12 8.392 121.239 176.738 121.249 8.380 1.207e+11 - >> 13 8.392 121.486 173.886 117.588 8.151 6.884e+10 65 >> 14 8.392 122.166 175.831 122.187 8.379 7.543e+10 - >> 15 8.381 110.203 176.893 124.962 8.430 1.050e+11 84 >> 16 8.373 125.566 175.575 120.412 8.138 1.230e+11 119 >> 17 8.355 109.748 176.717 109.758 8.342 4.567e+10 - >> 18 8.334 109.542 176.885 109.577 8.318 2.179e+10 - >> 19 8.311 109.475 176.805 109.465 8.297 4.508e+10 - >> 20 8.301 109.672 176.886 109.686 8.288 4.501e+10 - >> 21 8.277 109.404 176.836 109.399 8.263 2.536e+10 - >> 22 8.373 125.572 175.574 125.590 8.361 7.538e+10 - >> 23 8.379 110.203 176.888 110.218 8.371 4.231e+10 - >> 24 8.363 110.025 176.432 121.361 8.284 4.419e+10 25 >> 25 8.367 107.641 178.358 123.707 8.118 6.350e+10 86 >> 26 8.361 127.891 175.760 119.147 7.910 1.029e+11 53 >> 27 8.361 127.879 175.752 127.883 8.348 6.624e+10 - >> 28 8.356 123.128 174.600 115.220 8.112 3.544e+10 43 >> 29 8.362 110.039 176.435 110.035 8.350 2.699e+10 - >> 30 8.309 109.488 176.807 121.735 8.313 1.168e+11 36 >> 31 8.276 109.407 176.836 121.604 8.326 7.482e+10 132 >> 32 8.301 109.678 176.888 121.572 8.332 8.983e+10 47 >> 33 8.355 109.730 176.711 122.173 8.379 1.142e+11 111 >> 34 8.335 109.570 176.888 121.831 8.293 3.415e+10 14 >> 35 8.353 109.271 177.873 122.528 8.141 1.084e+11 101 >> 36 8.366 107.626 178.357 107.606 8.354 4.123e+10 - >> 37 8.342 123.541 174.497 115.099 8.085 6.970e+10 34 >> 38 8.345 121.570 176.409 121.183 8.336 9.374e+10 105 >> 39 8.306 121.774 176.529 121.786 8.292 3.997e+10 - >> 40 8.332 121.673 176.373 121.650 8.318 9.056e+10 - >> 41 8.291 121.399 176.269 121.712 8.291 6.018e+10 62 >> 42 8.350 121.153 175.117 119.681 8.479 8.577e+10 104 >> 43 8.352 121.151 175.118 121.139 8.338 4.209e+10 - >> 44 8.348 116.306 176.757 116.316 8.336 5.497e+10 - >> 45 8.354 109.278 177.871 109.272 8.340 4.785e+10 - >> 46 8.337 123.407 176.357 123.408 8.323 2.915e+10 - >> 47 8.336 123.406 176.356 126.061 8.247 7.178e+10 97 >> 48 8.354 123.198 174.596 123.113 8.343 3.574e+10 - >> 49 8.339 121.600 176.387 122.868 8.435 1.170e+11 131 >> 50 8.328 121.648 176.364 123.535 8.329 8.091e+10 35 >> 51 8.326 121.786 176.370 123.441 8.280 5.324e+10 46 >> 52 8.342 123.549 174.498 123.497 8.332 5.712e+10 - >> 53 8.311 128.220 175.805 124.808 8.135 7.481e+10 17 >> 54 8.294 123.443 174.424 114.961 8.031 6.208e+10 45 >> 55 8.318 110.090 175.223 123.771 8.427 3.716e+10 51 >> 56 8.303 127.167 176.172 119.300 7.864 7.111e+10 27 >> 57 8.307 121.812 176.532 120.529 8.186 5.981e+10 - >> 58 8.319 122.006 176.523 120.561 8.203 2.699e+10 13 >> 59 8.293 122.391 176.555 120.513 8.227 6.970e+10 58 >> 60 8.307 121.749 176.525 123.348 8.235 8.961e+10 61 >> 61 8.298 121.358 176.510 123.448 8.204 4.971e+10 24 >> 62 8.309 110.848 174.744 118.080 8.153 5.190e+10 73 >> 63 8.310 128.217 175.805 128.243 8.297 3.968e+10 - >> 64 8.303 127.161 176.173 127.189 8.288 3.401e+10 - >> 65 8.296 122.842 175.788 119.900 8.229 6.747e+10 80 >> 66 8.294 122.402 176.551 122.392 8.279 2.715e+10 - >> 67 8.295 123.448 174.418 123.467 8.281 3.669e+10 - >> 68 8.296 122.833 175.790 122.843 8.282 3.092e+10 - >> 69 8.290 121.912 177.014 121.906 8.276 5.757e+10 - >> 70 8.290 121.909 177.017 126.688 8.256 1.264e+11 114 >> 71 8.294 109.382 176.998 122.282 8.123 5.704e+10 7 >> 72 8.264 127.779 175.848 127.772 8.249 3.496e+10 - >> 73 8.287 127.787 175.701 127.778 8.273 2.966e+10 - >> 74 8.287 127.779 175.700 122.589 8.080 7.956e+10 56 >> 75 8.283 123.505 175.306 123.484 8.268 5.500e+10 - >> 76 8.282 123.508 175.306 123.414 7.996 9.985e+10 127 >> 77 8.277 120.808 176.231 123.396 8.324 7.169e+10 98 >> 78 8.277 120.810 176.226 120.789 8.262 4.373e+10 - >> 79 8.271 126.681 176.093 126.680 8.255 6.294e+10 - >> 80 8.270 126.682 176.093 119.756 7.843 1.216e+11 113 >> 81 8.272 120.203 177.960 127.190 8.288 1.041e+11 28 >> 82 8.271 120.222 177.952 120.209 8.257 6.606e+10 - >> 83 8.264 127.775 175.851 119.537 7.977 9.095e+10 78 >> 84 8.262 126.078 175.276 123.238 7.909 8.538e+10 96 >> 85 8.261 126.080 175.272 126.068 8.248 4.378e+10 - >> 86 8.261 121.458 175.230 118.740 7.975 8.927e+10 123 >> 87 8.259 118.936 176.806 118.924 8.245 3.282e+10 - >> 88 8.250 123.344 174.473 115.377 8.059 7.343e+10 60 >> 89 8.261 121.461 175.229 121.457 8.246 4.931e+10 - >> 90 8.246 124.899 176.168 124.912 8.231 4.395e+10 - >> 91 8.246 124.907 176.171 120.023 8.057 1.044e+11 71 >> 92 8.244 119.908 177.500 127.774 8.249 6.449e+10 79 >> 93 8.250 123.345 174.477 123.337 8.235 4.819e+10 - >> 94 8.235 123.333 174.482 123.333 8.229 3.657e+10 - >> 95 8.220 123.454 174.507 123.455 8.202 2.184e+10 - >> 96 8.199 120.505 177.766 120.503 8.182 3.456e+10 - >> 97 8.242 120.508 177.637 120.501 8.225 4.615e+10 - >> 98 8.242 120.497 177.641 127.775 8.272 8.517e+10 57 >> 99 8.245 119.907 177.497 119.900 8.228 3.277e+10 - >>100 8.231 123.291 174.411 116.252 8.180 2.723e+10 10 >>101 8.229 127.054 173.916 118.315 8.143 9.995e+10 76 >>102 8.227 121.041 175.721 121.917 8.276 1.235e+11 115 >>103 8.228 121.056 175.718 121.051 8.212 5.788e+10 - >>104 8.229 127.051 173.914 127.069 8.213 4.818e+10 - >>105 8.226 123.474 175.419 119.859 8.055 2.277e+10 - >>106 8.219 123.450 174.511 114.713 7.987 5.962e+10 23 >>107 8.220 123.207 175.735 120.000 8.099 5.001e+10 4 >>108 8.221 123.186 175.742 123.214 8.204 2.407e+10 - >>109 8.214 127.750 176.116 122.403 8.044 9.418e+10 89 >>110 8.206 121.894 176.772 119.694 8.189 7.221e+10 21 >>111 8.207 121.886 176.767 121.890 8.190 4.196e+10 - >>112 8.199 120.478 177.775 124.947 8.146 4.584e+10 12 >>113 8.208 119.816 176.076 120.801 8.263 7.971e+10 99 >>114 8.215 127.756 176.115 127.738 8.198 3.657e+10 - >>115 8.205 119.691 178.032 122.790 8.133 6.514e+10 20 >>116 8.208 119.806 176.075 119.843 8.194 3.697e+10 - >>117 8.208 125.202 176.232 123.720 8.320 1.847e+10 - >>118 8.206 119.703 178.030 119.700 8.189 3.610e+10 - >>119 8.195 116.263 177.506 121.286 7.912 3.051e+10 9 >>120 8.196 107.280 178.325 122.801 8.097 7.084e+10 31 >>121 8.194 107.283 178.322 107.301 8.181 3.219e+10 - >>122 8.178 123.426 177.503 128.249 8.296 5.707e+10 18 >>123 8.155 123.052 177.595 123.018 8.053 8.418e+10 91 >>124 8.180 123.423 177.498 123.415 8.165 2.194e+10 - >>125 8.155 123.086 177.587 123.086 8.141 3.951e+10 - >>126 8.182 110.218 174.983 112.049 7.938 6.939e+10 93 >>127 8.174 124.667 176.484 120.217 8.257 9.250e+10 29 >>128 8.170 118.078 176.126 124.916 8.230 7.843e+10 72 >>129 8.163 124.906 176.274 124.914 8.147 2.544e+10 - >>130 8.153 124.780 176.296 124.814 8.134 3.921e+10 - >>131 8.175 124.655 176.481 124.673 8.158 2.726e+10 - >>132 8.171 118.077 176.130 118.077 8.155 3.301e+10 - >>133 8.167 117.583 176.183 117.595 8.150 4.071e+10 - >>134 8.167 117.574 176.180 121.527 8.135 9.286e+10 64 >>135 8.181 110.217 174.983 110.183 8.165 2.016e+10 - >>136 8.152 124.790 176.283 119.715 7.828 8.606e+10 16 >>137 8.160 122.607 174.273 116.349 8.137 7.019e+10 82 >>138 8.160 118.311 176.401 119.100 7.932 8.763e+10 75 >>139 8.162 124.920 176.285 123.293 8.215 5.364e+10 11 >>140 8.156 124.549 175.880 119.500 7.765 9.607e+10 49 >>141 8.157 122.547 175.871 122.518 8.140 6.306e+10 - >>142 8.096 121.966 175.677 121.959 8.082 2.586e+10 - >>143 8.112 122.334 175.599 122.332 8.097 4.806e+10 - >>144 8.138 122.220 175.779 121.958 8.080 4.044e+10 6 >>145 8.160 122.601 174.273 122.602 8.144 3.645e+10 - >>146 8.158 122.542 175.872 119.832 8.192 1.140e+11 100 >>147 8.154 120.391 176.567 120.406 8.139 5.054e+10 - >>148 8.161 118.313 176.398 118.308 8.143 3.649e+10 - >>149 8.154 116.344 176.537 122.849 8.281 7.497e+10 81 >>150 8.149 125.484 175.738 119.124 7.755 8.087e+10 38 >>151 8.156 124.540 175.883 124.541 8.139 5.386e+10 - >>152 8.150 122.794 177.749 122.784 8.133 2.275e+10 - >>153 8.149 122.784 177.755 123.422 8.163 6.502e+10 19 >>154 8.152 121.522 175.798 121.403 8.276 7.589e+10 63 >>155 8.151 121.530 175.801 121.529 8.135 4.244e+10 - >>156 8.152 116.318 176.533 116.334 8.137 4.343e+10 - >>157 8.149 125.492 175.733 125.496 8.133 2.899e+10 - >>158 8.132 121.981 176.508 125.487 8.134 5.448e+10 39 >>159 8.133 122.025 176.503 121.996 8.118 3.206e+10 - >>160 8.133 123.693 173.968 110.211 8.370 -1.445e+11 85 >>161 8.114 122.847 177.599 122.854 8.098 5.810e+10 - >>162 8.116 125.107 174.887 120.144 7.889 1.146e+11 137 >>163 8.114 121.669 175.603 121.645 8.101 4.885e+10 - >>164 8.116 121.643 175.600 121.057 8.213 6.933e+10 116 >>165 8.125 115.206 173.795 111.686 7.926 -6.719e+10 42 >>166 8.116 125.089 174.887 125.095 8.100 3.536e+10 - >>167 8.113 122.788 177.580 124.675 8.157 9.239e+10 30 >>168 8.112 122.345 175.599 119.936 7.911 8.493e+10 134 >>169 8.113 121.350 174.748 122.331 8.095 1.232e+11 135 >>170 8.113 121.409 174.740 121.449 8.102 4.861e+10 - >>171 8.116 120.010 175.686 119.990 8.097 2.792e+10 - >>172 8.112 108.343 174.497 112.117 8.411 -1.789e+11 68 >>173 8.102 115.084 176.849 120.382 7.982 7.836e+10 33 >>174 8.099 124.076 175.939 121.463 8.246 1.049e+11 124 >>175 8.100 124.068 175.935 124.089 8.083 4.168e+10 - >>176 8.098 122.603 174.373 114.302 8.069 7.618e+10 55 >>177 8.103 120.307 175.060 121.482 8.378 9.123e+10 66 >>178 8.098 122.596 174.370 122.576 8.083 3.838e+10 - >>179 8.093 121.967 175.679 123.200 8.203 5.398e+10 5 >>180 8.101 120.307 175.069 120.323 8.083 5.274e+10 - >>181 8.080 115.324 176.815 115.492 8.068 4.820e+10 - >>182 8.076 115.341 176.798 115.329 8.053 3.650e+10 - >>183 8.100 115.094 176.846 115.104 8.082 4.144e+10 - >>184 8.085 114.290 177.695 127.890 8.349 1.180e+11 54 >>185 8.080 120.456 173.929 109.246 8.340 -1.590e+11 102 >>186 8.074 120.018 177.513 123.507 8.022 1.446e+11 70 >>187 8.077 115.371 176.823 122.400 8.279 6.573e+10 59 >>188 8.085 114.320 177.693 114.299 8.069 4.888e+10 - >>189 8.069 123.011 177.430 127.725 8.198 1.260e+11 90 >>190 8.069 123.015 177.430 123.009 8.051 4.728e+10 - >>191 8.075 119.986 177.516 120.010 8.058 9.349e+10 - >>192 8.062 122.402 174.562 115.294 8.015 1.018e+11 88 >>193 8.070 119.826 175.481 119.903 8.055 2.003e+10 - >>194 8.064 122.395 174.561 122.404 8.048 4.038e+10 - >>195 8.048 114.962 176.726 123.155 8.342 7.868e+10 44 >>196 8.039 123.515 173.560 108.343 8.096 -1.538e+11 69 >>197 8.032 115.291 174.139 107.611 8.355 -1.107e+11 87 >>198 8.015 123.418 175.195 119.561 7.873 1.315e+11 126 >>199 8.014 123.407 175.181 123.401 7.993 8.377e+10 - >>200 8.004 114.727 176.972 121.884 8.192 8.850e+10 22 >>201 8.004 124.688 173.244 109.695 8.287 -2.280e+11 107 >>202 8.000 120.387 174.039 107.314 8.180 -9.478e+10 32 >>203 7.996 119.525 177.442 127.059 8.213 1.110e+11 77 >>204 7.995 118.727 176.045 118.937 8.245 9.797e+10 122 >>205 7.996 119.525 177.420 119.540 7.975 8.476e+10 - >>206 7.956 122.813 175.425 122.008 8.115 8.033e+10 40 >>207 7.962 119.968 173.452 110.204 8.166 -1.055e+11 94 >>208 7.958 112.059 177.996 123.072 8.139 1.379e+11 92 >>209 7.951 119.103 173.862 110.859 8.293 -9.666e+10 74 >>210 7.944 111.674 176.031 122.815 7.941 7.875e+10 41 >>211 7.930 121.276 174.017 109.393 8.278 -6.829e+10 8 >>212 7.931 119.940 173.678 109.392 8.261 -1.104e+11 133 >>213 7.928 123.230 175.315 119.950 7.943 7.397e+10 95 >>214 7.929 119.139 173.609 110.081 8.303 -8.068e+10 52 >>215 7.930 119.153 173.612 119.135 7.913 -8.043e+10 - >>216 7.908 120.140 175.341 121.368 8.095 1.153e+11 136 >>217 7.909 120.137 175.338 120.140 7.890 5.501e+10 - >>218 7.892 119.533 177.078 124.083 8.083 1.135e+11 125 >>219 7.898 119.534 177.076 119.538 7.877 6.796e+10 - >>220 7.884 119.287 174.060 110.039 8.351 -9.159e+10 26 >>221 7.863 119.750 173.609 109.768 8.342 -1.551e+11 112 >>222 7.871 119.749 173.603 119.736 7.846 -8.679e+10 - >>223 7.853 130.701 175.220 121.254 8.380 2.358e+11 140 >>224 7.847 119.709 173.863 109.595 8.323 -7.403e+10 15 >>225 7.777 119.120 173.850 109.427 8.303 -8.366e+10 37 >>226 7.786 119.488 173.703 109.511 8.292 -9.041e+10 48 >>227 7.786 119.502 173.702 119.503 7.767 -5.985e+10 - >>228 7.778 119.114 173.842 119.112 7.754 -5.211e+10 - >>; >> >> 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 ppm . . . . . . 27586 2 >> 2 . . N 15 N . . 26 ppm . . . . . . 27586 2 >> 3 . . C 13 CO . . 6 ppm . . . . . . 27586 2 >> 4 . . N 15 N . . 26 ppm . . . . . . 27586 2 >> 5 . . H 1 HN . . 14 ppm . . . . . . 27586 2 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 2 $MATLAB . . 27586 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . loop_ _Software_label $MATLAB stop_ _Experiment_label '7D HNCOCACONH' _Number_of_spectral_dimensions 7 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 1 H HN 2 N N 3 C CO 4 C CA 5 C CO 6 N N 7 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_3 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_3 >> _Spectral_peak_list.Entry_ID 27586 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 3 >> _Spectral_peak_list.Experiment_name '7D HNCOCACONH' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 7 >> _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 >>; >># 7D HNCOCACONH assigned peak list >> >># F1(H, t1) -> F3(N,t2) -> F2(C=O,t3) -> F2(Ca,t4) >># -> F3(N) -> F2(C=O,t5) -> F3(N,t6) -> F1(H,t7) >> >># Peak# F7 F6 F5 F4 F3 F2 F1 Intensity Assignment >># Assignment: Residue number corresponding to an amide group H(F7)/N(F6) >> >> 1 8.528 122.705 176.161 56.661 176.807 110.030 8.406 1.151e+15 - >> 2 8.489 119.678 176.316 53.035 175.121 121.152 8.342 2.728e+15 103 >> 3 8.455 120.802 176.937 55.502 175.839 122.169 8.384 5.087e+15 109 >> 4 8.444 122.869 174.635 56.296 176.394 121.597 8.332 5.090e+15 130 >> 5 8.440 124.991 175.987 56.589 176.898 110.223 8.375 1.916e+15 83 >> 6 8.422 112.105 176.699 44.904 174.502 108.364 8.099 2.457e+15 67 >> 7 8.412 110.068 176.798 44.826 173.672 119.665 7.840 1.707e+15 - >> 8 8.407 109.921 176.830 44.844 173.798 119.721 7.854 1.016e+15 - >> 9 8.391 121.259 176.742 56.327 175.223 130.699 7.839 1.374e+16 139 >> 10 8.380 110.231 176.892 44.858 173.969 123.667 8.122 1.398e+15 84 >> 11 8.389 122.182 175.838 56.440 176.718 109.763 8.348 3.883e+15 110 >> 12 8.353 109.765 176.723 44.847 173.611 119.736 7.848 8.813e+15 111 >> 13 8.346 121.152 175.121 56.457 176.412 121.577 8.336 4.155e+15 104 >> 14 8.346 116.347 176.761 58.030 174.634 122.856 8.440 7.221e+15 129 >> 15 8.337 121.607 176.394 56.659 176.840 109.410 8.268 2.855e+15 131 >> 16 8.325 121.747 176.358 56.600 176.808 109.499 8.301 1.827e+15 - >> 17 8.341 121.578 176.412 56.648 176.889 109.654 8.292 3.845e+15 - >> 18 8.331 109.645 176.815 44.759 173.697 119.563 7.778 8.200e+14 - >> 19 8.305 109.564 176.799 44.846 173.699 119.515 7.766 1.724e+15 - >> 20 8.318 109.463 176.820 44.871 173.846 119.158 7.761 2.263e+15 - >> 21 8.318 128.412 175.747 52.115 177.449 123.481 8.181 1.477e+15 - >> 22 8.306 128.319 175.600 52.071 176.455 125.732 7.839 1.974e+15 - >> 23 8.306 110.854 174.749 44.841 173.853 119.103 7.935 1.331e+15 - >> 24 8.301 127.182 176.174 52.472 177.960 120.193 8.264 2.012e+15 27 >> 25 8.307 121.774 176.524 56.530 176.272 121.380 8.284 1.429e+15 61 >> 26 8.288 121.389 176.274 55.521 175.806 121.557 8.141 1.984e+15 62 >> 27 8.298 109.712 176.894 44.587 173.247 124.684 7.989 7.163e+15 106 >> 28 8.287 121.922 177.025 56.256 175.734 121.037 8.218 7.485e+15 114 >> 29 8.294 121.572 176.132 55.422 175.553 122.282 8.173 1.364e+15 - >> 30 8.284 127.804 175.703 52.263 177.645 120.510 8.233 2.381e+15 - >> 31 8.267 126.707 176.095 54.751 177.024 121.918 8.282 5.585e+15 113 >> 32 8.271 120.771 176.233 54.185 176.071 119.809 8.195 2.979e+15 98 >> 33 8.273 109.410 176.841 44.715 173.685 119.936 7.916 4.707e+15 - >> 34 8.260 121.500 175.231 56.644 175.944 124.067 8.089 7.052e+15 123 >> 35 8.267 120.219 177.944 56.627 176.470 124.681 8.169 2.171e+15 28 >> 36 8.261 127.781 175.862 52.174 177.504 119.917 8.235 1.477e+15 - >> 37 8.255 118.929 176.809 54.277 176.039 118.710 7.978 6.522e+15 121 >> 38 8.257 126.080 175.272 56.098 176.362 123.407 8.327 1.127e+15 96 >> 39 8.239 125.519 176.021 62.178 175.456 123.728 7.732 4.843e+15 - >> 40 8.242 124.932 176.171 61.996 176.132 118.090 8.162 1.675e+15 71 >> 41 8.247 123.388 174.466 56.374 176.544 121.773 8.298 1.579e+15 - >> 42 8.240 120.519 177.642 56.437 176.555 122.398 8.284 1.137e+15 - >> 43 8.246 119.909 177.501 55.492 175.798 122.838 8.286 1.255e+15 79 >> 44 8.223 121.039 175.732 53.981 175.602 121.627 8.102 9.991e+15 115 >> 45 8.241 120.353 177.506 56.183 175.875 125.657 8.172 8.401e+14 - >> 46 8.225 127.088 173.920 52.111 177.448 119.527 7.983 2.943e+15 76 >> 47 8.210 127.759 176.121 52.280 177.434 123.017 8.059 2.419e+15 89 >> 48 8.208 125.300 176.026 62.169 174.733 107.558 7.901 3.021e+15 - >> 49 8.200 119.813 176.074 55.562 175.879 122.544 8.145 4.107e+15 99 >> 50 8.197 124.083 177.119 52.038 176.617 125.099 7.813 2.712e+15 - >> 51 8.202 119.702 178.023 56.504 176.770 121.952 8.200 1.373e+15 20 >> 52 8.178 125.701 175.883 52.027 176.168 129.430 7.809 3.248e+15 - >> 53 8.183 124.778 176.429 52.367 177.553 122.849 8.112 9.905e+14 29 >> 54 8.169 124.682 176.481 52.316 177.580 122.819 8.107 1.348e+15 29 >> 55 8.184 124.071 177.147 52.163 177.027 118.307 7.631 2.806e+15 - >> 56 8.186 123.506 177.452 52.363 177.723 122.858 8.148 1.333e+15 - >> 57 8.179 122.309 175.552 62.346 175.551 123.094 7.727 3.167e+15 - >> 58 8.178 110.221 174.985 44.746 173.456 119.976 7.950 1.837e+15 93 >> 59 8.152 124.876 176.268 62.276 175.794 128.286 8.305 1.028e+15 16 >> 60 8.167 124.984 176.224 62.182 175.752 128.444 8.316 1.156e+15 16 >> 61 8.169 118.135 176.127 61.654 174.746 110.869 8.300 1.925e+15 72 >> 62 8.158 122.617 174.269 62.146 175.986 124.952 8.436 2.556e+15 82 >> 63 8.149 116.354 176.538 61.738 174.275 122.612 8.151 2.892e+15 81 >> 64 8.150 120.419 176.576 61.788 175.574 125.570 8.365 5.956e+15 118 >> 65 8.147 125.502 175.750 54.733 176.511 122.005 8.124 1.425e+15 38 >> 66 8.151 123.037 177.599 52.302 177.998 112.082 7.943 2.169e+15 91 >> 67 8.152 122.822 177.734 52.441 177.995 119.700 8.203 1.489e+15 19 >> 68 8.151 122.539 175.876 55.139 177.881 109.245 8.347 2.594e+15 100 >> 69 8.156 118.305 176.406 61.792 173.926 126.998 8.218 2.183e+15 75 >> 70 8.147 121.561 175.806 62.261 176.194 117.609 8.158 2.232e+15 63 >> 71 8.129 123.694 173.971 52.497 178.362 107.593 8.361 1.439e+15 85 >> 72 8.126 122.003 176.513 57.611 175.425 122.849 7.941 1.388e+15 39 >> 73 8.108 108.367 174.502 44.647 173.556 123.488 8.026 2.851e+15 68 >> 74 8.105 122.366 175.601 55.182 174.749 121.368 8.099 4.758e+15 134 >> 75 8.105 121.370 174.747 53.980 175.353 120.137 7.891 6.540e+15 135 >> 76 8.117 120.339 177.552 62.284 176.016 125.546 8.237 9.364e+14 - >> 77 8.110 122.825 177.560 52.490 178.325 107.319 8.185 1.264e+15 30 >> 78 8.094 124.084 175.946 52.015 177.080 119.557 7.876 8.569e+15 124 >> 79 8.096 115.141 176.844 61.774 174.491 123.540 8.333 1.418e+15 33 >> 80 8.097 120.334 175.072 62.529 176.698 112.111 8.419 2.229e+15 66 >> 81 8.090 122.621 174.372 62.167 175.700 127.780 8.278 1.904e+15 55 >> 82 8.085 120.265 177.472 62.206 176.026 125.520 8.233 3.029e+15 - >> 83 8.071 115.396 176.817 61.973 174.474 123.362 8.241 1.917e+15 59 >> 84 8.076 120.464 173.933 55.971 176.315 119.688 8.484 1.751e+15 102 >> 85 8.069 120.063 177.520 62.275 176.172 124.930 8.237 4.496e+15 70 >> 86 8.077 114.323 177.698 61.695 174.383 122.612 8.083 2.920e+15 54 >> 87 8.072 122.302 174.245 61.026 174.936 107.109 7.857 2.095e+15 - >> 88 8.062 123.020 177.428 52.105 177.600 123.043 8.144 2.290e+15 90 >> 89 8.055 122.412 174.563 61.191 176.120 127.759 8.204 2.527e+15 88 >> 90 8.033 123.530 173.561 51.973 177.516 120.061 8.064 5.868e+15 69 >> 91 8.048 114.963 176.705 61.672 174.427 123.446 8.286 1.224e+15 44 >> 92 8.047 119.880 177.226 62.014 174.839 106.947 7.861 1.400e+15 - >> 93 8.026 115.316 174.138 58.170 174.559 122.410 8.051 2.642e+15 87 >> 94 8.007 123.438 175.192 55.447 175.311 123.501 8.271 6.376e+15 126 >> 95 8.006 119.872 175.172 61.977 174.603 128.507 7.648 4.642e+15 - >> 96 7.996 114.732 176.969 62.098 174.504 123.498 8.214 1.247e+15 22 >> 97 7.983 118.733 176.043 53.198 175.229 121.487 8.254 6.743e+15 122 >> 98 7.988 119.526 177.453 62.106 175.858 127.777 8.255 2.097e+15 77 >> 99 7.954 119.955 173.455 57.559 175.315 123.240 7.913 2.731e+15 94 >>100 7.947 122.838 175.416 62.095 176.033 111.686 7.927 1.220e+15 40 >>101 7.942 119.115 173.862 62.216 176.407 118.309 8.150 1.858e+15 74 >>102 7.950 112.064 177.998 61.832 174.986 110.220 8.172 1.596e+15 92 >>103 7.922 119.944 173.683 57.862 175.602 122.340 8.099 5.107e+15 133 >>104 7.933 119.223 173.663 62.228 175.701 122.986 7.733 2.263e+15 - >>105 7.919 123.260 175.314 61.858 175.273 126.105 8.252 2.174e+15 95 >>106 7.928 123.415 175.183 61.774 174.891 117.880 7.368 1.427e+15 - >>107 7.898 120.137 175.351 57.339 174.890 125.107 8.106 6.887e+15 136 >>108 7.904 119.130 173.640 61.856 175.779 127.892 8.350 2.710e+15 - >>109 7.883 119.562 177.080 57.528 175.196 123.437 8.001 5.177e+15 125 >>110 7.896 119.142 173.541 61.980 174.920 106.743 7.906 3.240e+15 - >>111 7.875 119.316 174.061 62.370 176.175 127.186 8.294 1.144e+15 26 >>112 7.842 119.715 173.841 62.407 176.272 124.866 8.145 8.471e+14 - >>113 7.862 119.731 173.797 62.330 176.230 125.010 8.162 2.211e+15 - >>114 7.854 119.757 173.615 60.776 176.093 126.693 8.262 9.710e+15 112 >>115 7.850 118.746 173.657 61.961 174.949 106.554 7.903 2.398e+15 - >>116 7.841 119.625 173.668 62.149 176.027 125.294 8.201 2.065e+15 - >>117 7.799 119.006 173.636 62.105 175.215 131.412 7.815 5.142e+15 - >>118 7.796 119.561 173.708 62.166 175.889 124.685 8.154 1.576e+15 - >>119 7.774 119.522 173.699 62.153 175.871 124.645 8.147 2.951e+15 - >>120 7.784 119.460 173.647 62.046 175.795 124.918 8.124 6.272e+14 - >>121 7.767 119.126 173.847 62.176 175.749 125.499 8.141 1.570e+15 - >>122 8.351 109.275 177.883 44.865 173.934 120.444 8.075 4.197e+15 101 >>123 8.371 107.651 178.361 44.865 174.148 115.286 8.018 1.767e+15 86 >>124 8.192 107.330 178.320 44.904 174.034 120.391 7.990 1.280e+15 31 >>125 8.239 129.200 175.604 51.994 176.037 129.810 7.804 2.693e+15 - >>126 8.197 118.060 176.132 61.367 173.291 126.725 7.997 1.718e+15 - >>127 8.164 117.602 176.187 61.619 173.893 121.476 8.390 1.602e+15 64 >>128 8.389 121.541 173.887 52.814 175.071 120.238 8.090 1.270e+15 65 >>129 8.332 123.399 176.358 56.320 176.239 120.857 8.267 1.415e+15 97 >>; >> >> 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 ppm . . . . . . 27586 3 >> 2 . . N 15 N . . 26 ppm . . . . . . 27586 3 >> 3 . . C 13 CO . . 6 ppm . . . . . . 27586 3 >> 4 . . C 13 CA . . 24 ppm . . . . . . 27586 3 >> 5 . . C 13 CO . . 6 ppm . . . . . . 27586 3 >> 6 . . N 15 N . . 26 ppm . . . . . . 27586 3 >> 7 . . H 1 HN . . 14 ppm . . . . . . 27586 3 >> >> stop_ >> >> loop_ >> _Spectral_peak_software.Software_ID >> _Spectral_peak_software.Software_label >> _Spectral_peak_software.Method_ID >> _Spectral_peak_software.Method_label >> _Spectral_peak_software.Entry_ID >> _Spectral_peak_software.Spectral_peak_list_ID >> >> 2 $MATLAB . . 27586 3 >> >> stop_ >> >>save_ >> ; save_