data_27088 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ISCU(M108I) ; _BMRB_accession_number 27088 _BMRB_flat_file_name bmr27088.str _Entry_type original _Submission_date 2017-04-30 _Accession_date 2017-04-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'FXN-bypassing ISCU variant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Kai . . 2 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 spectral_peak_list 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 105 "13C chemical shifts" 218 "15N chemical shifts" 105 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-04-10 update BMRB 'update entry citation' 2017-07-13 update author 'add peaklists' 2017-05-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 27089 'ISCU (D39V)' stop_ _Original_release_date 2017-05-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; ISCU(M108I) and ISCU(D39V) Differ from Wild-Type ISCU in Their Failure To Form Cysteine Desulfurase Complexes Containing Both Frataxin and Ferredoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29406711 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Kai . . 2 Frederick Ronnie O. . 3 Tonelli Marco . . 4 Markley John L. . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 57 _Journal_issue 9 _Journal_ISSN 1520-4995 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1491 _Page_last 1500 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ISCU monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ISCU monomer' $ISCU 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_ISCU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ISCU _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 135 _Mol_residue_sequence ; RLYHKKVVDHYENPRNVGSL DKTSKNVGTGLVGAPACGDV MKLQIQVDEKGKIVDARFKT FGCGSAIASSSLATEWVKGK TVEEALTIKNTDIAKELCLP PVKLHCSILAEDAIKAALAD YKLKQEPKKGEAEKK ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 LEU 3 TYR 4 HIS 5 LYS 6 LYS 7 VAL 8 VAL 9 ASP 10 HIS 11 TYR 12 GLU 13 ASN 14 PRO 15 ARG 16 ASN 17 VAL 18 GLY 19 SER 20 LEU 21 ASP 22 LYS 23 THR 24 SER 25 LYS 26 ASN 27 VAL 28 GLY 29 THR 30 GLY 31 LEU 32 VAL 33 GLY 34 ALA 35 PRO 36 ALA 37 CYS 38 GLY 39 ASP 40 VAL 41 MET 42 LYS 43 LEU 44 GLN 45 ILE 46 GLN 47 VAL 48 ASP 49 GLU 50 LYS 51 GLY 52 LYS 53 ILE 54 VAL 55 ASP 56 ALA 57 ARG 58 PHE 59 LYS 60 THR 61 PHE 62 GLY 63 CYS 64 GLY 65 SER 66 ALA 67 ILE 68 ALA 69 SER 70 SER 71 SER 72 LEU 73 ALA 74 THR 75 GLU 76 TRP 77 VAL 78 LYS 79 GLY 80 LYS 81 THR 82 VAL 83 GLU 84 GLU 85 ALA 86 LEU 87 THR 88 ILE 89 LYS 90 ASN 91 THR 92 ASP 93 ILE 94 ALA 95 LYS 96 GLU 97 LEU 98 CYS 99 LEU 100 PRO 101 PRO 102 VAL 103 LYS 104 LEU 105 HIS 106 CYS 107 SER 108 ILE 109 LEU 110 ALA 111 GLU 112 ASP 113 ALA 114 ILE 115 LYS 116 ALA 117 ALA 118 LEU 119 ALA 120 ASP 121 TYR 122 LYS 123 LEU 124 LYS 125 GLN 126 GLU 127 PRO 128 LYS 129 LYS 130 GLY 131 GLU 132 ALA 133 GLU 134 LYS 135 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ISCU 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 $ISCU 'recombinant technology' . Escherichia coli . pET-SUMO 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 $ISCU 0.5 mM '[U-100% 13C; U-100% 15N]' HEPES 20 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' DTT 5 mM 'natural abundance' DSS 0.01 mM 'natural abundance' EDTA 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.6 . 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 'methyl carbon' ppm 0 na indirect . . . 1 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 na N 15 nitrogen ppm 0 na indirect . . . 1 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_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' 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 'ISCU monomer' _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 16 16 ASN CA C 54.142 0.02 1 2 16 16 ASN CB C 37.178 0.03 1 3 17 17 VAL H H 7.740 0.01 1 4 17 17 VAL CA C 62.290 0.06 1 5 17 17 VAL CB C 31.532 0.12 1 6 17 17 VAL N N 119.086 0.14 1 7 18 18 GLY H H 8.725 0.01 1 8 18 18 GLY CA C 45.180 0.00 1 9 18 18 GLY N N 115.170 0.09 1 10 19 19 SER CA C 57.168 0.08 1 11 19 19 SER CB C 66.133 0.01 1 12 20 20 LEU H H 8.388 0.01 1 13 20 20 LEU CA C 52.950 0.00 1 14 20 20 LEU CB C 44.676 0.00 1 15 20 20 LEU N N 122.152 0.07 1 16 21 21 ASP CA C 53.908 0.09 1 17 21 21 ASP CB C 40.388 0.02 1 18 22 22 LYS H H 8.223 0.01 1 19 22 22 LYS CA C 58.106 0.09 1 20 22 22 LYS CB C 31.957 0.26 1 21 22 22 LYS N N 124.783 0.08 1 22 23 23 THR H H 8.434 0.01 1 23 23 23 THR CA C 62.622 0.10 1 24 23 23 THR CB C 69.274 0.09 1 25 23 23 THR N N 110.683 0.10 1 26 24 24 SER H H 7.473 0.01 1 27 24 24 SER CA C 57.706 0.00 1 28 24 24 SER CB C 63.532 0.00 1 29 24 24 SER N N 117.221 0.08 1 30 25 25 LYS CA C 58.498 0.10 1 31 25 25 LYS CB C 32.622 0.08 1 32 26 26 ASN H H 8.100 0.01 1 33 26 26 ASN CA C 52.773 0.08 1 34 26 26 ASN CB C 38.825 0.04 1 35 26 26 ASN N N 112.474 0.07 1 36 27 27 VAL H H 7.289 0.01 1 37 27 27 VAL CA C 59.850 0.06 1 38 27 27 VAL CB C 35.431 0.11 1 39 27 27 VAL N N 119.111 0.08 1 40 28 28 GLY H H 8.835 0.01 1 41 28 28 GLY CA C 43.931 0.02 1 42 28 28 GLY N N 112.432 0.08 1 43 29 29 THR H H 10.386 0.01 1 44 29 29 THR CA C 62.509 0.07 1 45 29 29 THR CB C 70.399 0.08 1 46 29 29 THR N N 122.412 0.08 1 47 30 30 GLY H H 9.779 0.01 1 48 30 30 GLY CA C 44.657 0.14 1 49 30 30 GLY N N 115.527 0.09 1 50 31 31 LEU H H 8.456 0.01 1 51 31 31 LEU CA C 54.285 0.08 1 52 31 31 LEU CB C 43.645 0.66 1 53 31 31 LEU N N 127.524 0.06 1 54 32 32 VAL H H 8.872 0.24 1 55 32 32 VAL CA C 58.417 1.71 1 56 32 32 VAL CB C 34.645 2.38 1 57 32 32 VAL N N 119.671 0.50 1 58 33 33 GLY H H 8.500 0.01 1 59 33 33 GLY CA C 48.015 3.61 1 60 33 33 GLY N N 107.522 0.31 1 61 34 34 ALA H H 8.292 0.02 1 62 34 34 ALA CA C 48.647 0.00 1 63 34 34 ALA CB C 19.954 0.00 1 64 34 34 ALA N N 121.712 0.04 1 65 37 37 CYS CA C 60.255 0.20 1 66 37 37 CYS CB C 30.611 0.11 1 67 38 38 GLY H H 8.367 0.01 1 68 38 38 GLY CA C 44.401 0.02 1 69 38 38 GLY N N 104.345 0.08 1 70 39 39 ASP H H 6.759 0.01 1 71 39 39 ASP CA C 54.790 0.10 1 72 39 39 ASP CB C 42.630 0.09 1 73 39 39 ASP N N 118.013 0.15 1 74 40 40 VAL H H 9.261 0.01 1 75 40 40 VAL CA C 62.943 0.11 1 76 40 40 VAL CB C 35.236 0.34 1 77 40 40 VAL N N 123.790 0.12 1 78 41 41 MET H H 9.227 0.01 1 79 41 41 MET CA C 54.999 0.04 1 80 41 41 MET CB C 36.815 0.06 1 81 41 41 MET N N 128.463 0.23 1 82 42 42 LYS H H 8.524 0.01 1 83 42 42 LYS CA C 54.193 0.08 1 84 42 42 LYS CB C 34.939 0.06 1 85 42 42 LYS N N 128.410 0.10 1 86 43 43 LEU H H 9.231 0.01 1 87 43 43 LEU CA C 53.678 0.03 1 88 43 43 LEU CB C 46.678 0.04 1 89 43 43 LEU N N 128.094 0.25 1 90 44 44 GLN H H 9.434 0.01 1 91 44 44 GLN CA C 53.491 0.11 1 92 44 44 GLN CB C 35.074 0.10 1 93 44 44 GLN N N 123.077 0.08 1 94 45 45 ILE H H 9.007 0.01 1 95 45 45 ILE CA C 58.889 0.05 1 96 45 45 ILE CB C 41.917 0.08 1 97 45 45 ILE N N 115.407 0.08 1 98 46 46 GLN H H 8.404 0.01 1 99 46 46 GLN CA C 54.109 0.06 1 100 46 46 GLN CB C 32.033 0.10 1 101 46 46 GLN N N 123.695 0.07 1 102 47 47 VAL H H 8.801 0.01 1 103 47 47 VAL CA C 60.758 0.05 1 104 47 47 VAL CB C 34.417 0.16 1 105 47 47 VAL N N 128.992 0.09 1 106 48 48 ASP H H 8.976 0.43 1 107 48 48 ASP CA C 54.654 2.22 1 108 48 48 ASP CB C 41.263 0.05 1 109 48 48 ASP N N 125.699 4.34 1 110 49 49 GLU H H 8.953 0.01 1 111 49 49 GLU CA C 58.430 0.07 1 112 49 49 GLU CB C 28.864 0.06 1 113 49 49 GLU N N 116.253 0.07 1 114 50 50 LYS H H 8.304 0.01 1 115 50 50 LYS CA C 55.083 0.05 1 116 50 50 LYS CB C 32.365 0.04 1 117 50 50 LYS N N 119.323 0.08 1 118 51 51 GLY H H 7.875 0.01 1 119 51 51 GLY CA C 45.804 0.04 1 120 51 51 GLY N N 108.199 0.07 1 121 52 52 LYS H H 8.514 0.00 1 122 52 52 LYS CA C 54.983 0.05 1 123 52 52 LYS CB C 33.444 0.03 1 124 52 52 LYS N N 121.320 0.08 1 125 53 53 ILE H H 8.945 0.01 1 126 53 53 ILE CA C 62.477 0.06 1 127 53 53 ILE CB C 36.289 0.04 1 128 53 53 ILE N N 125.167 0.08 1 129 54 54 VAL H H 8.719 0.01 1 130 54 54 VAL CA C 61.295 0.09 1 131 54 54 VAL CB C 34.662 2.19 1 132 54 54 VAL N N 123.795 0.07 1 133 55 55 ASP H H 7.957 0.03 1 134 55 55 ASP CA C 53.103 0.06 1 135 55 55 ASP CB C 43.955 0.05 1 136 55 55 ASP N N 119.035 0.90 1 137 56 56 ALA H H 8.665 0.01 1 138 56 56 ALA CA C 51.934 0.09 1 139 56 56 ALA CB C 22.457 0.06 1 140 56 56 ALA N N 123.645 0.08 1 141 57 57 ARG H H 8.864 0.01 1 142 57 57 ARG CA C 53.167 0.10 1 143 57 57 ARG CB C 36.584 0.07 1 144 57 57 ARG N N 117.604 0.07 1 145 58 58 PHE H H 8.644 0.01 1 146 58 58 PHE CA C 55.792 0.07 1 147 58 58 PHE CB C 43.531 0.05 1 148 58 58 PHE N N 117.630 0.13 1 149 59 59 LYS H H 8.860 0.01 1 150 59 59 LYS CA C 56.532 0.06 1 151 59 59 LYS CB C 35.407 0.00 1 152 59 59 LYS N N 119.512 0.07 1 153 60 60 THR H H 7.326 0.00 1 154 60 60 THR CA C 60.566 0.01 1 155 60 60 THR CB C 72.245 0.02 1 156 60 60 THR N N 116.619 0.00 1 157 61 61 PHE H H 8.987 0.01 1 158 61 61 PHE CA C 55.828 0.09 1 159 61 61 PHE CB C 41.153 0.09 1 160 61 61 PHE N N 127.075 0.07 1 161 62 62 GLY H H 8.361 0.38 1 162 62 62 GLY CA C 45.144 0.03 1 163 62 62 GLY N N 112.902 3.69 1 164 63 63 CYS H H 9.283 0.00 1 165 63 63 CYS CA C 51.419 6.32 1 166 63 63 CYS CB C 31.324 0.00 1 167 63 63 CYS N N 122.144 0.04 1 168 65 65 SER CA C 62.577 0.14 1 169 65 65 SER CB C 64.198 0.06 1 170 66 66 ALA H H 8.530 0.01 1 171 66 66 ALA CA C 55.799 0.10 1 172 66 66 ALA CB C 16.496 0.03 1 173 66 66 ALA N N 132.576 0.07 1 174 67 67 ILE H H 7.597 0.01 1 175 67 67 ILE CA C 65.828 0.04 1 176 67 67 ILE CB C 37.716 0.07 1 177 67 67 ILE N N 122.705 0.11 1 178 68 68 ALA H H 8.005 0.01 1 179 68 68 ALA CA C 54.729 0.06 1 180 68 68 ALA CB C 17.937 0.13 1 181 68 68 ALA N N 121.254 0.07 1 182 69 69 SER H H 7.705 0.01 1 183 69 69 SER CA C 62.450 0.00 1 184 69 69 SER N N 112.108 0.10 1 185 71 71 SER CA C 57.801 0.00 1 186 72 72 LEU H H 7.595 0.01 1 187 72 72 LEU CA C 55.997 1.64 1 188 72 72 LEU CB C 41.837 0.12 1 189 72 72 LEU N N 119.164 0.04 1 190 73 73 ALA H H 8.032 0.19 1 191 73 73 ALA CA C 55.989 0.06 1 192 73 73 ALA CB C 18.214 0.06 1 193 73 73 ALA N N 119.719 3.17 1 194 74 74 THR H H 7.746 0.01 1 195 74 74 THR CA C 65.504 0.02 1 196 74 74 THR CB C 68.554 0.12 1 197 74 74 THR N N 105.044 0.07 1 198 75 75 GLU H H 7.487 0.01 1 199 75 75 GLU CA C 58.519 0.04 1 200 75 75 GLU CB C 30.121 0.01 1 201 75 75 GLU N N 119.047 0.12 1 202 76 76 TRP H H 8.788 0.01 1 203 76 76 TRP HE1 H 10.265 0.00 1 204 76 76 TRP CA C 58.815 0.02 1 205 76 76 TRP CB C 29.606 0.07 1 206 76 76 TRP N N 118.879 0.09 1 207 76 76 TRP NE1 N 128.953 0.00 1 208 77 77 VAL H H 8.063 0.46 1 209 77 77 VAL CA C 63.825 0.07 1 210 77 77 VAL CB C 32.715 1.81 1 211 77 77 VAL N N 111.395 4.73 1 212 78 78 LYS H H 6.754 0.01 1 213 78 78 LYS CA C 59.298 0.08 1 214 78 78 LYS CB C 32.253 0.08 1 215 78 78 LYS N N 118.147 0.10 1 216 79 79 GLY H H 9.071 0.00 1 217 79 79 GLY CA C 45.220 0.04 1 218 79 79 GLY N N 112.124 0.08 1 219 80 80 LYS H H 7.732 0.00 1 220 80 80 LYS CA C 55.049 0.00 1 221 80 80 LYS CB C 34.170 10.21 1 222 80 80 LYS N N 120.383 0.08 1 223 81 81 THR H H 8.755 0.01 1 224 81 81 THR CA C 60.886 0.07 1 225 81 81 THR CB C 71.234 0.05 1 226 81 81 THR N N 110.150 0.08 1 227 82 82 VAL H H 8.247 0.01 1 228 82 82 VAL CA C 66.954 0.08 1 229 82 82 VAL CB C 31.897 0.19 1 230 82 82 VAL N N 118.005 0.13 1 231 83 83 GLU H H 8.136 0.01 1 232 83 83 GLU CA C 59.854 0.06 1 233 83 83 GLU CB C 29.256 0.04 1 234 83 83 GLU N N 115.629 0.06 1 235 84 84 GLU H H 7.856 0.00 1 236 84 84 GLU CA C 58.544 0.07 1 237 84 84 GLU CB C 30.525 0.03 1 238 84 84 GLU N N 119.621 0.07 1 239 85 85 ALA H H 8.925 0.01 1 240 85 85 ALA CA C 54.941 0.08 1 241 85 85 ALA CB C 18.493 0.06 1 242 85 85 ALA N N 124.288 0.11 1 243 86 86 LEU H H 7.411 0.01 1 244 86 86 LEU CA C 56.517 0.06 1 245 86 86 LEU CB C 42.408 0.06 1 246 86 86 LEU N N 115.493 0.08 1 247 87 87 THR H H 7.704 0.01 1 248 87 87 THR CA C 62.327 0.03 1 249 87 87 THR CB C 70.066 0.07 1 250 87 87 THR N N 107.711 0.07 1 251 88 88 ILE H H 7.066 0.01 1 252 88 88 ILE CA C 62.189 0.05 1 253 88 88 ILE CB C 37.749 0.08 1 254 88 88 ILE N N 122.888 0.09 1 255 89 89 LYS H H 8.479 0.01 1 256 89 89 LYS CA C 53.781 0.05 1 257 89 89 LYS CB C 35.724 0.02 1 258 89 89 LYS N N 125.253 0.11 1 259 90 90 ASN H H 9.665 0.28 1 260 90 90 ASN CA C 57.113 0.02 1 261 90 90 ASN CB C 38.539 0.76 1 262 90 90 ASN N N 122.137 1.06 1 263 91 91 THR H H 7.375 0.01 1 264 91 91 THR CA C 64.390 0.02 1 265 91 91 THR CB C 67.778 0.01 1 266 91 91 THR N N 110.166 0.09 1 267 92 92 ASP H H 7.371 0.28 1 268 92 92 ASP CA C 57.641 0.13 1 269 92 92 ASP CB C 40.907 0.08 1 270 92 92 ASP N N 121.572 1.47 1 271 93 93 ILE H H 7.330 0.24 1 272 93 93 ILE CA C 63.545 1.28 1 273 93 93 ILE CB C 38.681 0.59 1 274 93 93 ILE N N 120.773 0.72 1 275 94 94 ALA H H 8.229 0.01 1 276 94 94 ALA CA C 54.247 1.78 1 277 94 94 ALA CB C 18.547 0.04 1 278 94 94 ALA N N 118.481 0.67 1 279 95 95 LYS H H 7.772 0.01 1 280 95 95 LYS CA C 59.032 0.08 1 281 95 95 LYS CB C 32.616 0.05 1 282 95 95 LYS N N 116.542 0.08 1 283 96 96 GLU H H 7.691 0.01 1 284 96 96 GLU CA C 58.827 0.07 1 285 96 96 GLU CB C 29.478 0.05 1 286 96 96 GLU N N 120.444 0.11 1 287 97 97 LEU H H 7.348 0.01 1 288 97 97 LEU CA C 53.885 0.11 1 289 97 97 LEU CB C 41.966 0.11 1 290 97 97 LEU N N 112.723 0.08 1 291 98 98 CYS H H 7.868 0.01 1 292 98 98 CYS CA C 58.584 1.30 1 293 98 98 CYS CB C 25.318 0.08 1 294 98 98 CYS N N 117.655 0.06 1 295 99 99 LEU H H 7.957 0.02 1 296 99 99 LEU CA C 53.261 0.00 1 297 99 99 LEU CB C 41.576 0.00 1 298 99 99 LEU N N 118.686 3.83 1 299 101 101 PRO CA C 62.935 0.00 1 300 102 102 VAL H H 8.048 0.01 1 301 102 102 VAL CA C 63.907 0.03 1 302 102 102 VAL CB C 31.908 0.65 1 303 102 102 VAL N N 120.197 0.18 1 304 103 103 LYS H H 8.236 0.01 1 305 103 103 LYS CA C 53.563 0.03 1 306 103 103 LYS CB C 33.630 0.04 1 307 103 103 LYS N N 116.661 0.10 1 308 104 104 LEU H H 7.789 0.01 1 309 104 104 LEU CA C 58.472 0.00 1 310 104 104 LEU CB C 40.868 0.00 1 311 104 104 LEU N N 124.058 0.11 1 312 105 105 HIS CA C 59.154 0.08 1 313 105 105 HIS CB C 27.106 0.00 1 314 106 106 CYS H H 7.501 0.01 1 315 106 106 CYS CA C 62.573 0.06 1 316 106 106 CYS CB C 28.152 0.00 1 317 106 106 CYS N N 120.846 0.09 1 318 107 107 SER H H 7.362 0.01 1 319 107 107 SER CA C 60.728 0.03 1 320 107 107 SER CB C 62.197 0.16 1 321 107 107 SER N N 114.060 0.09 1 322 108 108 ILE H H 7.086 0.01 1 323 108 108 ILE CA C 65.001 0.11 1 324 108 108 ILE CB C 38.658 0.03 1 325 108 108 ILE N N 125.905 0.10 1 326 109 109 LEU H H 7.731 0.01 1 327 109 109 LEU CA C 57.538 0.07 1 328 109 109 LEU CB C 43.575 1.69 1 329 109 109 LEU N N 119.334 0.12 1 330 110 110 ALA H H 7.145 0.31 1 331 110 110 ALA CA C 54.989 0.06 1 332 110 110 ALA CB C 18.289 0.04 1 333 110 110 ALA N N 116.642 0.58 1 334 111 111 GLU H H 7.502 0.01 1 335 111 111 GLU CA C 60.139 0.05 1 336 111 111 GLU CB C 29.460 0.00 1 337 111 111 GLU N N 117.532 0.09 1 338 112 112 ASP H H 8.951 0.01 1 339 112 112 ASP CA C 57.347 0.07 1 340 112 112 ASP CB C 39.465 0.03 1 341 112 112 ASP N N 119.348 0.10 1 342 113 113 ALA H H 8.939 0.01 1 343 113 113 ALA CA C 55.755 0.02 1 344 113 113 ALA CB C 19.017 0.07 1 345 113 113 ALA N N 124.630 0.11 1 346 114 114 ILE H H 7.993 0.01 1 347 114 114 ILE CA C 65.948 0.08 1 348 114 114 ILE CB C 37.988 0.06 1 349 114 114 ILE N N 119.065 0.08 1 350 115 115 LYS H H 8.256 0.01 1 351 115 115 LYS CA C 60.938 0.07 1 352 115 115 LYS CB C 32.186 0.05 1 353 115 115 LYS N N 117.407 0.07 1 354 116 116 ALA H H 8.626 0.01 1 355 116 116 ALA CA C 54.847 0.06 1 356 116 116 ALA CB C 18.292 0.04 1 357 116 116 ALA N N 122.164 0.08 1 358 117 117 ALA H H 8.680 0.01 1 359 117 117 ALA CA C 55.395 0.11 1 360 117 117 ALA CB C 18.201 0.06 1 361 117 117 ALA N N 124.395 0.08 1 362 118 118 LEU H H 8.368 0.01 1 363 118 118 LEU CA C 57.747 0.05 1 364 118 118 LEU CB C 41.367 0.01 1 365 118 118 LEU N N 117.533 0.08 1 366 119 119 ALA H H 8.271 0.01 1 367 119 119 ALA CA C 55.287 0.04 1 368 119 119 ALA CB C 17.931 0.03 1 369 119 119 ALA N N 122.671 0.07 1 370 120 120 ASP H H 7.935 0.01 1 371 120 120 ASP CA C 57.820 0.07 1 372 120 120 ASP CB C 43.725 0.18 1 373 120 120 ASP N N 119.553 0.08 1 374 121 121 TYR H H 8.121 0.01 1 375 121 121 TYR CA C 61.612 0.06 1 376 121 121 TYR CB C 38.182 0.09 1 377 121 121 TYR N N 117.687 0.10 1 378 122 122 LYS H H 8.466 0.01 1 379 122 122 LYS CA C 60.198 0.08 1 380 122 122 LYS CB C 32.254 0.00 1 381 122 122 LYS N N 119.492 0.06 1 382 123 123 LEU H H 8.020 0.01 1 383 123 123 LEU CA C 57.660 0.05 1 384 123 123 LEU CB C 41.956 0.07 1 385 123 123 LEU N N 120.572 0.10 1 386 124 124 LYS H H 7.542 0.01 1 387 124 124 LYS CA C 58.341 0.10 1 388 124 124 LYS CB C 33.413 0.06 1 389 124 124 LYS N N 117.070 0.09 1 390 125 125 GLN H H 7.353 0.01 1 391 125 125 GLN CA C 54.279 0.06 1 392 125 125 GLN CB C 27.947 0.07 1 393 125 125 GLN N N 114.398 0.07 1 394 126 126 GLU H H 7.641 0.01 1 395 126 126 GLU CA C 54.688 0.00 1 396 126 126 GLU CB C 29.797 0.00 1 397 126 126 GLU N N 121.017 0.09 1 398 127 127 PRO CA C 63.035 0.00 1 399 127 127 PRO CB C 32.067 0.00 1 400 128 128 LYS H H 8.467 0.01 1 401 128 128 LYS CA C 56.006 0.03 1 402 128 128 LYS CB C 32.930 0.01 1 403 128 128 LYS N N 121.904 0.08 1 404 129 129 LYS H H 8.465 0.01 1 405 129 129 LYS CA C 56.508 0.00 1 406 129 129 LYS CB C 33.052 0.00 1 407 129 129 LYS N N 123.453 0.10 1 408 130 130 GLY CA C 45.276 0.01 1 409 131 131 GLU H H 8.258 0.01 1 410 131 131 GLU CA C 58.031 2.47 1 411 131 131 GLU CB C 30.511 0.04 1 412 131 131 GLU N N 120.656 0.10 1 413 132 132 ALA H H 8.384 0.01 1 414 132 132 ALA CA C 52.586 0.05 1 415 132 132 ALA CB C 19.282 0.04 1 416 132 132 ALA N N 124.547 0.12 1 417 133 133 GLU H H 8.317 0.01 1 418 133 133 GLU CA C 56.517 0.09 1 419 133 133 GLU CB C 30.429 0.04 1 420 133 133 GLU N N 120.078 0.08 1 421 134 134 LYS H H 8.300 0.01 1 422 134 134 LYS CA C 56.286 0.09 1 423 134 134 LYS CB C 32.904 0.03 1 424 134 134 LYS N N 123.490 0.08 1 425 135 135 LYS H H 8.009 0.01 1 426 135 135 LYS CA C 57.628 0.00 1 427 135 135 LYS CB C 33.721 0.00 1 428 135 135 LYS N N 128.722 0.09 1 stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_1 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_1 >> _Spectral_peak_list.Entry_ID 27088 >> _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 '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> V17N-H 119.241 7.717 >> L20N-H 122.123 8.372 >> K22N-H 124.847 8.218 >> T23N-H 110.650 8.422 >> S24N-H 117.319 7.455 >> N26N-H 112.432 8.086 >> V27N-H 119.135 7.278 >> G28N-H 112.454 8.819 >> T29N-H 122.392 10.378 >> G30N-H 115.499 9.748 >> L31N-H 127.641 8.469 >> V32N-H 119.884 8.951 >> G33N-H 107.514 8.477 >> A34N-H 121.616 8.283 >> G38N-H 104.352 8.343 >> D39N-H 118.243 6.734 >> V40N-H 123.874 9.287 >> L43N-H 128.716 9.203 >> Q44N-H 123.000 9.416 >> I45N-H 115.365 8.994 >> Q46N-H 123.661 8.392 >> V47N-H 128.982 8.790 >> D48N-H 128.069 9.196 >> E49N-H 116.254 8.945 >> K50N-H 119.363 8.294 >> G51N-H 108.236 7.855 >> K52N-H 121.304 8.503 >> I53N-H 125.184 8.931 >> V54N-H 123.788 8.711 >> D55N-H 118.585 7.937 >> A56N-H 123.687 8.653 >> R57N-H 117.620 8.848 >> F58N-H 117.670 8.627 >> K59N-H 119.655 8.846 >> F61N-H 127.048 8.952 >> G62N-H 111.447 8.180 >> C63N-H 122.200 9.278 >> A66N-H 132.672 8.522 >> I67N-H 122.679 7.584 >> A68N-H 121.235 8.005 >> S69N-H 112.182 7.700 >> L72N-H 119.193 7.611 >> A73N-H 118.585 7.937 >> T74N-H 105.123 7.728 >> E75N-H 119.038 7.476 >> W76N-H 118.945 8.772 >> W76NE-NE 129.023 10.257 >> V77N-H 109.574 7.880 >> K78N-H 118.036 6.768 >> G79N-H 112.147 9.059 >> K80N-H 120.413 7.721 >> T81N-H 110.145 8.746 >> V82N-H 118.073 8.236 >> E83N-H 115.668 8.125 >> E84N-H 119.683 7.846 >> A85N-H 124.277 8.912 >> L86N-H 115.543 7.398 >> T87N-H 107.678 7.694 >> I88N-H 122.940 7.052 >> K89N-H 125.243 8.467 >> D92N-H 122.201 7.245 >> I93N-H 121.129 7.230 >> A94N-H 118.896 8.216 >> K95N-H 116.532 7.756 >> E96N-H 120.433 7.686 >> L97N-H 112.745 7.343 >> C98N-H 117.869 7.860 >> L99N-H 117.357 7.930 >> K103N-H 116.632 8.225 >> L104N-H 124.028 7.763 >> C106N-H 120.848 7.483 >> S107N-H 114.303 7.344 >> I108N-H 125.896 7.082 >> L109N-H 119.241 7.717 >> A110N-H 116.428 7.023 >> E111N-H 117.536 7.490 >> D112N-H 119.407 8.920 >> A113N-H 124.884 8.937 >> I114N-H 119.101 7.980 >> K115N-H 117.424 8.244 >> A116N-H 122.186 8.609 >> A117N-H 124.447 8.661 >> L118N-H 117.530 8.353 >> A119N-H 122.708 8.260 >> D120N-H 119.661 7.924 >> Y121N-H 117.717 8.109 >> K122N-H 119.504 8.457 >> L123N-H 120.632 8.006 >> K124N-H 117.067 7.529 >> Q125N-H 114.303 7.344 >> E126N-H 121.060 7.626 >> K128N-H 121.998 8.460 >> K129N-H 123.661 8.392 >> E131N-H 120.666 8.248 >> A132N-H 124.653 8.383 >> E133N-H 120.100 8.311 >> K134N-H 123.541 8.297 >> K135N-H 128.822 8.002 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27088 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_2 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_2 >> _Spectral_peak_list.Entry_ID 27088 >> _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 '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> V17N-H 119.288 7.717 >> G18N-H 115.302 8.705 >> L20N-H 122.114 8.376 >> K22N-H 124.837 8.217 >> T23N-H 110.640 8.422 >> S24N-H 117.320 7.455 >> N26N-H 112.428 8.086 >> V27N-H 119.133 7.279 >> G28N-H 112.465 8.820 >> T29N-H 122.389 10.378 >> G30N-H 115.524 9.758 >> L31N-H 127.564 8.460 >> V32N-H 119.708 8.948 >> G33N-H 107.475 8.493 >> A34N-H 121.591 8.273 >> G38N-H 104.351 8.351 >> D39N-H 118.211 6.734 >> V40N-H 123.858 9.264 >> M41N-H 128.048 9.197 >> K42N-H 128.482 8.482 >> L43N-H 128.689 9.212 >> Q44N-H 123.028 9.421 >> I45N-H 115.345 8.992 >> Q46N-H 123.687 8.392 >> V47N-H 128.984 8.790 >> D48N-H 128.048 9.197 >> E49N-H 116.259 8.947 >> K50N-H 119.347 8.293 >> G51N-H 108.228 7.855 >> K52N-H 121.294 8.502 >> I53N-H 125.237 8.931 >> V54N-H 123.792 8.709 >> D55N-H 118.578 7.938 >> A56N-H 123.678 8.656 >> R57N-H 117.594 8.847 >> F58N-H 117.663 8.626 >> K59N-H 119.584 8.845 >> F61N-H 127.084 8.968 >> G62N-H 111.431 8.190 >> C63N-H 122.116 9.274 >> A66N-H 132.639 8.517 >> I67N-H 122.730 7.579 >> A68N-H 121.239 7.997 >> S69N-H 112.100 7.687 >> L72N-H 119.148 7.600 >> A73N-H 118.578 7.938 >> T74N-H 105.032 7.732 >> E75N-H 119.025 7.474 >> W76N-H 118.955 8.774 >> W76NE-NE 129.013 10.255 >> V77N-H 109.573 7.877 >> K78N-H 118.012 6.757 >> G79N-H 112.139 9.057 >> K80N-H 120.401 7.720 >> T81N-H 110.143 8.749 >> V82N-H 118.078 8.233 >> E83N-H 115.659 8.125 >> E84N-H 119.674 7.846 >> A85N-H 124.262 8.913 >> L86N-H 115.532 7.398 >> T87N-H 107.688 7.694 >> I88N-H 122.948 7.051 >> K89N-H 125.253 8.469 >> N90N-H 121.749 9.767 >> T91N-H 110.163 7.330 >> D92N-H 122.198 7.244 >> I93N-H 121.110 7.229 >> A94N-H 118.874 8.213 >> K95N-H 116.538 7.755 >> E96N-H 120.445 7.684 >> L97N-H 112.712 7.339 >> C98N-H 117.780 7.855 >> L99N-H 117.300 7.935 >> K103N-H 116.606 8.225 >> L104N-H 124.051 7.769 >> C106N-H 120.885 7.487 >> S107N-H 114.305 7.343 >> I108N-H 125.892 7.076 >> L109N-H 119.288 7.717 >> A110N-H 116.414 7.021 >> E111N-H 117.552 7.489 >> D112N-H 119.409 8.927 >> A113N-H 124.849 8.929 >> I114N-H 119.093 7.980 >> K115N-H 117.411 8.243 >> A116N-H 122.178 8.609 >> A117N-H 124.449 8.664 >> L118N-H 117.543 8.354 >> A119N-H 122.706 8.258 >> D120N-H 119.654 7.922 >> Y121N-H 117.695 8.110 >> K122N-H 119.503 8.454 >> L123N-H 120.617 8.004 >> K124N-H 117.078 7.529 >> Q125N-H 114.305 7.343 >> E126N-H 121.062 7.626 >> K128N-H 122.000 8.458 >> K129N-H 123.687 8.392 >> E131N-H 120.955 8.275 >> A132N-H 124.796 8.388 >> E133N-H 120.085 8.310 >> K134N-H 123.525 8.299 >> K135N-H 128.822 8.002 >>; >> >> loop_ >> _Spectral_dim.ID >> _Spectral_dim.Axis_code >> _Spectral_dim.Spectrometer_frequency >> _Spectral_dim.Atom_type >> _Spectral_dim.Atom_isotope_number >> _Spectral_dim.Spectral_region >> _Spectral_dim.Magnetization_linkage_ID >> _Spectral_dim.Under_sampling_type >> _Spectral_dim.Sweep_width >> _Spectral_dim.Sweep_width_units >> _Spectral_dim.Value_first_point >> _Spectral_dim.Absolute_peak_positions >> _Spectral_dim.Acquisition >> _Spectral_dim.Center_frequency_offset >> _Spectral_dim.Encoding_code >> _Spectral_dim.Encoded_reduced_dimension_ID >> _Spectral_dim.Entry_ID >> _Spectral_dim.Spectral_peak_list_ID >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27088 2 >> >> stop_ >> >>save_ >> ; save_