data_27089 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; ISCU(D39V) ; _BMRB_accession_number 27089 _BMRB_flat_file_name bmr27089.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 . 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" 103 "13C chemical shifts" 211 "15N chemical shifts" 103 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 27088 'ISCU (M108I)' 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 DKTSKNVGTGLVGAPACGVV MKLQIQVDEKGKIVDARFKT FGCGSAIASSSLATEWVKGK TVEEALTIKNTDIAKELCLP PVKLHCSMLAEDAIKAALAD 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 VAL 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 MET 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' TCEP 3 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 internal direct . . . 1 DSS H 1 'methyl protons' ppm 0 internal direct . . . 1 na N 15 nitrogen ppm 0 internal direct . . . 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 51.212 0.12 1 2 16 16 ASN CB C 34.230 0.03 1 3 17 17 VAL H H 7.632 0.01 1 4 17 17 VAL CA C 59.282 0.05 1 5 17 17 VAL CB C 28.736 0.02 1 6 17 17 VAL N N 119.112 0.05 1 7 18 18 GLY H H 8.680 0.01 1 8 18 18 GLY CA C 42.012 0.00 1 9 18 18 GLY N N 115.096 0.05 1 10 19 19 SER H H 10.439 0.00 1 11 19 19 SER CA C 54.194 0.10 1 12 19 19 SER CB C 64.398 1.82 1 13 19 19 SER N N 122.517 0.00 1 14 20 20 LEU H H 8.428 0.01 1 15 20 20 LEU CA C 49.904 0.00 1 16 20 20 LEU CB C 41.740 0.00 1 17 20 20 LEU N N 122.287 0.03 1 18 21 21 ASP CA C 50.882 0.11 1 19 21 21 ASP CB C 37.496 0.00 1 20 22 22 LYS H H 8.248 0.01 1 21 22 22 LYS CA C 55.177 0.04 1 22 22 22 LYS CB C 29.313 0.18 1 23 22 22 LYS N N 125.063 0.14 1 24 23 23 THR H H 8.449 0.01 1 25 23 23 THR CA C 59.642 0.03 1 26 23 23 THR CB C 66.219 0.11 1 27 23 23 THR N N 110.656 0.11 1 28 24 24 SER H H 7.482 0.01 1 29 24 24 SER CA C 54.629 0.00 1 30 24 24 SER CB C 60.460 0.00 1 31 24 24 SER N N 117.345 0.02 1 32 25 25 LYS CA C 55.602 0.09 1 33 25 25 LYS CB C 29.642 0.04 1 34 26 26 ASN H H 8.099 0.01 1 35 26 26 ASN CA C 49.866 0.02 1 36 26 26 ASN CB C 35.841 0.05 1 37 26 26 ASN N N 112.436 0.03 1 38 27 27 VAL H H 7.297 0.01 1 39 27 27 VAL CA C 57.042 0.19 1 40 27 27 VAL CB C 32.384 0.05 1 41 27 27 VAL N N 119.285 0.03 1 42 28 28 GLY H H 8.829 0.01 1 43 28 28 GLY CA C 40.947 0.01 1 44 28 28 GLY N N 112.516 0.06 1 45 29 29 THR H H 10.418 0.01 1 46 29 29 THR CA C 59.670 0.06 1 47 29 29 THR CB C 67.262 0.09 1 48 29 29 THR N N 122.662 0.09 1 49 30 30 GLY H H 9.789 0.01 1 50 30 30 GLY CA C 41.936 0.12 1 51 30 30 GLY N N 116.270 0.03 1 52 31 31 LEU H H 8.473 0.01 1 53 31 31 LEU CA C 51.270 0.01 1 54 31 31 LEU CB C 41.253 0.13 1 55 31 31 LEU N N 127.708 0.06 1 56 32 32 VAL H H 9.068 0.01 1 57 32 32 VAL CA C 56.138 0.03 1 58 32 32 VAL CB C 32.682 0.06 1 59 32 32 VAL N N 120.039 0.06 1 60 33 33 GLY H H 8.540 0.01 1 61 33 33 GLY CA C 42.190 0.03 1 62 33 33 GLY N N 107.931 0.06 1 63 34 34 ALA H H 8.327 0.01 1 64 34 34 ALA CA C 46.665 0.00 1 65 34 34 ALA CB C 17.198 0.00 1 66 34 34 ALA N N 121.520 0.03 1 67 36 36 ALA CA C 51.642 0.01 1 68 36 36 ALA CB C 15.538 0.03 1 69 37 37 CYS H H 7.606 0.01 1 70 37 37 CYS CA C 54.430 0.02 1 71 37 37 CYS CB C 25.790 0.10 1 72 37 37 CYS N N 111.419 0.04 1 73 38 38 GLY H H 7.851 0.01 1 74 38 38 GLY CA C 43.391 0.02 1 75 38 38 GLY N N 109.149 0.02 1 76 39 39 VAL H H 7.169 0.01 1 77 39 39 VAL CA C 57.951 0.07 1 78 39 39 VAL CB C 32.145 0.07 1 79 39 39 VAL N N 117.655 0.05 1 80 40 40 VAL H H 8.878 0.01 1 81 40 40 VAL CA C 52.648 11.87 1 82 40 40 VAL CB C 32.515 0.17 1 83 40 40 VAL N N 127.496 0.09 1 84 41 41 MET H H 9.140 0.01 1 85 41 41 MET CA C 52.499 0.09 1 86 41 41 MET CB C 33.401 0.10 1 87 41 41 MET N N 127.767 0.05 1 88 42 42 LYS H H 8.293 0.01 1 89 42 42 LYS CA C 51.541 0.17 1 90 42 42 LYS CB C 31.682 0.03 1 91 42 42 LYS N N 126.742 0.08 1 92 43 43 LEU H H 9.217 0.01 1 93 43 43 LEU CA C 51.354 0.00 1 94 43 43 LEU CB C 43.174 0.05 1 95 43 43 LEU N N 128.356 0.03 1 96 44 44 GLN H H 9.447 0.01 1 97 44 44 GLN CA C 50.469 0.04 1 98 44 44 GLN CB C 32.779 0.05 1 99 44 44 GLN N N 121.524 0.08 1 100 45 45 ILE H H 9.014 0.01 1 101 45 45 ILE CA C 55.825 0.03 1 102 45 45 ILE CB C 38.968 0.06 1 103 45 45 ILE N N 114.333 0.07 1 104 46 46 GLN H H 8.407 0.01 1 105 46 46 GLN CA C 51.176 0.01 1 106 46 46 GLN CB C 29.080 0.22 1 107 46 46 GLN N N 123.256 0.04 1 108 47 47 VAL H H 8.817 0.01 1 109 47 47 VAL CA C 57.795 0.01 1 110 47 47 VAL CB C 31.280 0.09 1 111 47 47 VAL N N 128.965 0.03 1 112 48 48 ASP H H 9.208 0.01 1 113 48 48 ASP CA C 49.804 0.05 1 114 48 48 ASP CB C 38.278 0.04 1 115 48 48 ASP N N 128.087 0.10 1 116 49 49 GLU H H 8.962 0.01 1 117 49 49 GLU CA C 55.397 0.02 1 118 49 49 GLU CB C 25.905 0.07 1 119 49 49 GLU N N 116.403 0.09 1 120 50 50 LYS H H 8.308 0.01 1 121 50 50 LYS CA C 52.152 0.05 1 122 50 50 LYS CB C 29.351 0.03 1 123 50 50 LYS N N 119.397 0.03 1 124 51 51 GLY H H 7.876 0.01 1 125 51 51 GLY CA C 42.824 0.01 1 126 51 51 GLY N N 108.226 0.03 1 127 52 52 LYS H H 8.513 0.01 1 128 52 52 LYS CA C 51.919 0.03 1 129 52 52 LYS CB C 30.514 0.01 1 130 52 52 LYS N N 121.251 0.03 1 131 53 53 ILE H H 8.921 0.01 1 132 53 53 ILE CA C 59.525 0.02 1 133 53 53 ILE CB C 33.315 0.04 1 134 53 53 ILE N N 125.110 0.01 1 135 54 54 VAL H H 8.736 0.01 1 136 54 54 VAL CA C 58.186 0.00 1 137 54 54 VAL CB C 29.912 0.06 1 138 54 54 VAL N N 123.811 0.07 1 139 55 55 ASP H H 7.968 0.01 1 140 55 55 ASP CA C 50.112 0.02 1 141 55 55 ASP CB C 41.014 0.10 1 142 55 55 ASP N N 118.737 0.01 1 143 56 56 ALA H H 8.679 0.01 1 144 56 56 ALA CA C 49.114 0.01 1 145 56 56 ALA CB C 19.502 0.07 1 146 56 56 ALA N N 123.629 0.02 1 147 57 57 ARG H H 8.826 0.01 1 148 57 57 ARG CA C 50.029 0.01 1 149 57 57 ARG CB C 33.729 0.05 1 150 57 57 ARG N N 117.667 0.03 1 151 58 58 PHE H H 8.544 0.01 1 152 58 58 PHE CA C 53.022 0.07 1 153 58 58 PHE CB C 40.423 0.01 1 154 58 58 PHE N N 116.964 0.13 1 155 59 59 LYS H H 8.907 0.01 1 156 59 59 LYS CA C 53.612 0.06 1 157 59 59 LYS CB C 32.349 0.03 1 158 59 59 LYS N N 119.836 0.06 1 159 60 60 THR H H 8.645 0.01 1 160 60 60 THR CA C 57.973 0.00 1 161 60 60 THR CB C 63.089 0.00 1 162 60 60 THR N N 124.938 0.08 1 163 61 61 PHE CA C 53.111 0.17 1 164 61 61 PHE CB C 37.748 0.10 1 165 62 62 GLY H H 8.050 0.01 1 166 62 62 GLY CA C 42.511 0.07 1 167 62 62 GLY N N 109.943 0.10 1 168 63 63 CYS H H 7.113 0.01 1 169 63 63 CYS CA C 41.514 13.41 1 170 63 63 CYS CB C 27.878 0.00 1 171 63 63 CYS N N 118.026 0.07 1 172 64 64 GLY H H 8.284 0.00 1 173 64 64 GLY N N 117.201 0.00 1 174 65 65 SER CA C 60.031 0.00 1 175 66 66 ALA H H 9.109 0.01 1 176 66 66 ALA CA C 53.019 0.04 1 177 66 66 ALA CB C 15.325 0.01 1 178 66 66 ALA N N 112.132 11.14 1 179 67 67 ILE H H 8.178 0.01 1 180 67 67 ILE CA C 58.093 4.49 1 181 67 67 ILE CB C 34.908 0.14 1 182 67 67 ILE N N 121.931 0.09 1 183 68 68 ALA H H 8.310 0.01 1 184 68 68 ALA CA C 51.964 0.01 1 185 68 68 ALA CB C 15.353 0.05 1 186 68 68 ALA N N 121.933 0.14 1 187 69 69 SER H H 7.642 0.01 1 188 69 69 SER CA C 59.798 0.00 1 189 69 69 SER N N 112.563 0.02 1 190 72 72 LEU CA C 54.797 0.04 1 191 72 72 LEU CB C 38.621 0.04 1 192 73 73 ALA H H 7.745 0.01 1 193 73 73 ALA CA C 53.109 0.02 1 194 73 73 ALA CB C 15.201 0.03 1 195 73 73 ALA N N 118.794 0.03 1 196 74 74 THR H H 7.708 0.01 1 197 74 74 THR CA C 63.168 1.30 1 198 74 74 THR CB C 65.799 0.00 1 199 74 74 THR N N 104.759 0.07 1 200 75 75 GLU H H 7.683 0.01 1 201 75 75 GLU CA C 55.562 0.04 1 202 75 75 GLU CB C 27.174 0.01 1 203 75 75 GLU N N 119.493 0.04 1 204 76 76 TRP H H 8.885 0.01 1 205 76 76 TRP HE1 H 10.251 0.00 1 206 76 76 TRP CA C 56.193 0.05 1 207 76 76 TRP CB C 26.424 0.26 1 208 76 76 TRP N N 118.945 0.03 1 209 76 76 TRP NE1 N 129.037 0.00 1 210 77 77 VAL H H 7.791 0.01 1 211 77 77 VAL CA C 60.762 0.03 1 212 77 77 VAL CB C 28.661 0.01 1 213 77 77 VAL N N 108.997 0.11 1 214 78 78 LYS H H 6.783 0.01 1 215 78 78 LYS CA C 56.248 0.05 1 216 78 78 LYS CB C 29.147 0.10 1 217 78 78 LYS N N 118.443 0.02 1 218 79 79 GLY H H 9.126 0.01 1 219 79 79 GLY CA C 42.255 0.01 1 220 79 79 GLY N N 112.153 0.02 1 221 80 80 LYS H H 7.767 0.01 1 222 80 80 LYS CA C 52.035 0.07 1 223 80 80 LYS CB C 31.125 0.09 1 224 80 80 LYS N N 120.471 0.02 1 225 81 81 THR H H 8.717 0.01 1 226 81 81 THR CA C 57.922 0.05 1 227 81 81 THR CB C 68.164 0.09 1 228 81 81 THR N N 110.057 0.05 1 229 82 82 VAL H H 8.257 0.01 1 230 82 82 VAL CA C 63.817 0.02 1 231 82 82 VAL CB C 28.729 0.11 1 232 82 82 VAL N N 117.871 0.04 1 233 83 83 GLU H H 8.119 0.01 1 234 83 83 GLU CA C 56.837 0.01 1 235 83 83 GLU CB C 26.298 0.02 1 236 83 83 GLU N N 115.826 0.03 1 237 84 84 GLU H H 7.845 0.01 1 238 84 84 GLU CA C 55.509 0.01 1 239 84 84 GLU CB C 27.643 0.00 1 240 84 84 GLU N N 119.838 0.08 1 241 85 85 ALA H H 8.913 0.01 1 242 85 85 ALA CA C 51.927 0.04 1 243 85 85 ALA CB C 15.648 0.06 1 244 85 85 ALA N N 124.191 0.04 1 245 86 86 LEU H H 7.384 0.01 1 246 86 86 LEU CA C 53.489 0.02 1 247 86 86 LEU CB C 39.465 0.09 1 248 86 86 LEU N N 115.324 0.01 1 249 87 87 THR H H 7.747 0.01 1 250 87 87 THR CA C 59.395 0.03 1 251 87 87 THR CB C 67.041 0.10 1 252 87 87 THR N N 107.642 0.04 1 253 88 88 ILE H H 7.081 0.01 1 254 88 88 ILE CA C 59.215 0.01 1 255 88 88 ILE CB C 34.641 0.03 1 256 88 88 ILE N N 123.202 0.04 1 257 89 89 LYS H H 8.403 0.01 1 258 89 89 LYS CA C 50.785 0.07 1 259 89 89 LYS CB C 32.836 0.01 1 260 89 89 LYS N N 124.827 0.03 1 261 90 90 ASN H H 9.994 0.01 1 262 90 90 ASN CA C 54.034 0.05 1 263 90 90 ASN CB C 35.682 0.12 1 264 90 90 ASN N N 122.366 0.06 1 265 91 91 THR H H 7.399 0.01 1 266 91 91 THR CA C 61.509 0.21 1 267 91 91 THR CB C 64.716 0.15 1 268 91 91 THR N N 109.982 0.11 1 269 92 92 ASP H H 7.201 0.01 1 270 92 92 ASP CA C 54.484 0.06 1 271 92 92 ASP CB C 37.603 0.19 1 272 92 92 ASP N N 122.214 0.08 1 273 93 93 ILE H H 7.289 0.01 1 274 93 93 ILE CA C 61.389 0.04 1 275 93 93 ILE CB C 35.592 0.05 1 276 93 93 ILE N N 121.077 0.10 1 277 94 94 ALA H H 8.248 0.01 1 278 94 94 ALA CA C 52.397 0.02 1 279 94 94 ALA CB C 15.734 0.02 1 280 94 94 ALA N N 118.710 0.09 1 281 95 95 LYS H H 7.820 0.01 1 282 95 95 LYS CA C 56.146 0.03 1 283 95 95 LYS CB C 29.670 0.04 1 284 95 95 LYS N N 116.693 0.05 1 285 96 96 GLU H H 7.762 0.01 1 286 96 96 GLU CA C 55.759 0.16 1 287 96 96 GLU CB C 26.395 0.12 1 288 96 96 GLU N N 120.416 0.09 1 289 97 97 LEU H H 7.336 0.01 1 290 97 97 LEU CA C 48.089 5.34 1 291 97 97 LEU CB C 39.208 0.16 1 292 97 97 LEU N N 112.921 0.10 1 293 98 98 CYS H H 7.948 0.01 1 294 98 98 CYS CA C 56.443 0.05 1 295 98 98 CYS CB C 22.262 0.04 1 296 98 98 CYS N N 117.936 0.08 1 297 99 99 LEU H H 7.826 0.01 1 298 99 99 LEU CA C 50.341 0.00 1 299 99 99 LEU CB C 38.610 0.00 1 300 99 99 LEU N N 117.288 0.02 1 301 105 105 HIS CA C 56.218 0.00 1 302 105 105 HIS CB C 26.125 0.00 1 303 106 106 CYS H H 7.482 0.01 1 304 106 106 CYS CA C 60.802 0.07 1 305 106 106 CYS CB C 24.593 0.13 1 306 106 106 CYS N N 119.161 0.02 1 307 107 107 SER H H 7.206 0.01 1 308 107 107 SER CA C 57.870 0.07 1 309 107 107 SER CB C 59.227 0.01 1 310 107 107 SER N N 112.015 0.07 1 311 108 108 MET H H 7.128 0.01 1 312 108 108 MET CA C 55.806 0.04 1 313 108 108 MET CB C 29.562 0.03 1 314 108 108 MET N N 123.957 0.05 1 315 109 109 LEU H H 8.172 0.01 1 316 109 109 LEU CA C 54.609 0.06 1 317 109 109 LEU CB C 38.357 0.11 1 318 109 109 LEU N N 118.821 0.04 1 319 110 110 ALA H H 7.210 0.01 1 320 110 110 ALA CA C 52.399 0.08 1 321 110 110 ALA CB C 14.941 0.01 1 322 110 110 ALA N N 118.817 0.04 1 323 111 111 GLU H H 7.344 0.01 1 324 111 111 GLU CA C 57.095 0.01 1 325 111 111 GLU CB C 26.352 0.01 1 326 111 111 GLU N N 117.340 0.04 1 327 112 112 ASP H H 8.493 0.01 1 328 112 112 ASP CA C 54.407 0.02 1 329 112 112 ASP CB C 37.142 0.09 1 330 112 112 ASP N N 119.335 0.04 1 331 113 113 ALA H H 9.149 0.01 1 332 113 113 ALA CA C 52.585 0.07 1 333 113 113 ALA CB C 15.232 0.00 1 334 113 113 ALA N N 124.839 0.06 1 335 114 114 ILE H H 7.926 0.01 1 336 114 114 ILE CA C 61.873 0.03 1 337 114 114 ILE CB C 34.370 0.03 1 338 114 114 ILE N N 118.887 0.08 1 339 115 115 LYS H H 8.227 0.00 1 340 115 115 LYS CA C 46.546 14.16 1 341 115 115 LYS CB C 29.120 0.00 1 342 115 115 LYS N N 117.834 0.08 1 343 116 116 ALA H H 8.740 0.01 1 344 116 116 ALA CA C 51.772 0.05 1 345 116 116 ALA CB C 15.148 0.00 1 346 116 116 ALA N N 122.668 0.04 1 347 117 117 ALA H H 8.524 0.01 1 348 117 117 ALA CA C 52.371 0.05 1 349 117 117 ALA CB C 15.042 0.03 1 350 117 117 ALA N N 124.878 0.02 1 351 118 118 LEU H H 8.366 0.01 1 352 118 118 LEU CA C 54.906 0.03 1 353 118 118 LEU CB C 38.501 0.07 1 354 118 118 LEU N N 117.911 0.04 1 355 119 119 ALA H H 8.265 0.01 1 356 119 119 ALA CA C 52.266 0.12 1 357 119 119 ALA CB C 14.988 0.04 1 358 119 119 ALA N N 122.406 0.05 1 359 120 120 ASP H H 8.039 0.01 1 360 120 120 ASP CA C 54.805 0.03 1 361 120 120 ASP CB C 40.695 0.03 1 362 120 120 ASP N N 119.808 0.08 1 363 121 121 TYR H H 8.144 0.00 1 364 121 121 TYR CA C 58.729 0.01 1 365 121 121 TYR CB C 35.196 0.13 1 366 121 121 TYR N N 117.757 0.07 1 367 122 122 LYS H H 8.442 0.01 1 368 122 122 LYS CA C 50.371 11.90 1 369 122 122 LYS CB C 29.418 0.13 1 370 122 122 LYS N N 119.538 0.05 1 371 123 123 LEU H H 8.061 0.01 1 372 123 123 LEU CA C 54.675 0.01 1 373 123 123 LEU CB C 38.973 0.03 1 374 123 123 LEU N N 120.719 0.15 1 375 124 124 LYS H H 7.558 0.01 1 376 124 124 LYS CA C 55.396 0.03 1 377 124 124 LYS CB C 30.482 0.01 1 378 124 124 LYS N N 117.167 0.05 1 379 125 125 GLN H H 7.366 0.01 1 380 125 125 GLN CA C 51.302 0.00 1 381 125 125 GLN CB C 24.951 0.07 1 382 125 125 GLN N N 114.400 0.05 1 383 126 126 GLU H H 7.645 0.01 1 384 126 126 GLU CA C 51.688 0.00 1 385 126 126 GLU CB C 26.782 0.00 1 386 126 126 GLU N N 121.064 0.04 1 387 127 127 PRO CA C 60.137 0.02 1 388 127 127 PRO CB C 29.165 0.00 1 389 128 128 LYS H H 8.472 0.01 1 390 128 128 LYS CA C 53.080 10.15 1 391 128 128 LYS CB C 29.955 0.03 1 392 128 128 LYS N N 121.993 0.01 1 393 129 129 LYS H H 8.374 0.19 1 394 129 129 LYS CA C 53.509 0.00 1 395 129 129 LYS CB C 30.016 0.00 1 396 129 129 LYS N N 124.729 2.20 1 397 130 130 GLY CA C 42.312 0.04 1 398 131 131 GLU H H 8.269 0.00 1 399 131 131 GLU CA C 47.661 10.27 1 400 131 131 GLU CB C 27.502 0.07 1 401 131 131 GLU N N 120.799 0.05 1 402 132 132 ALA H H 8.364 0.08 1 403 132 132 ALA CA C 49.595 14.58 1 404 132 132 ALA CB C 16.280 0.03 1 405 132 132 ALA N N 123.767 1.68 1 406 133 133 GLU H H 8.304 0.06 1 407 133 133 GLU CA C 53.585 0.01 1 408 133 133 GLU CB C 27.423 0.03 1 409 133 133 GLU N N 120.199 0.17 1 410 134 134 LYS H H 8.310 0.01 1 411 134 134 LYS CA C 53.326 0.04 1 412 134 134 LYS CB C 29.952 0.03 1 413 134 134 LYS N N 123.547 0.01 1 414 135 135 LYS H H 8.015 0.01 1 415 135 135 LYS CA C 54.598 0.00 1 416 135 135 LYS CB C 30.717 0.00 1 417 135 135 LYS N N 128.829 0.00 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 27089 >> _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 >> >> R15N-H 115.768 8.110 >> N16N-H 122.035 7.637 >> V17N-H 119.039 7.624 >> L20N-H 122.223 8.418 >> K22N-H 125.095 8.238 >> T23N-H 110.527 8.437 >> S24N-H 117.300 7.466 >> N26N-H 112.317 8.086 >> V27N-H 119.259 7.285 >> G28N-H 112.401 8.813 >> T29N-H 122.554 10.421 >> G30N-H 116.288 9.780 >> L31N-H 127.702 8.474 >> V32N-H 119.995 9.056 >> G33N-H 107.856 8.539 >> A34N-H 121.509 8.311 >> V39N-H 117.613 7.169 >> V40N-H 127.576 8.871 >> V47N-H 128.925 8.810 >> D48N-H 128.082 9.195 >> E49N-H 116.318 8.961 >> K50N-H 119.342 8.298 >> G51N-H 108.179 7.860 >> K52N-H 121.181 8.501 >> I53N-H 125.057 8.911 >> V54N-H 123.742 8.733 >> D55N-H 118.719 7.960 >> A56N-H 123.562 8.669 >> R57N-H 117.576 8.806 >> S69N-H 112.461 7.625 >> T74N-H 104.548 7.696 >> E75N-H 119.377 7.679 >> W76N-H 118.962 8.877 >> W76NE-H 129.102 10.256 >> V77N-H 108.879 7.772 >> K78N-H 118.376 6.768 >> G79N-H 112.052 9.118 >> K80N-H 120.419 7.755 >> T81N-H 110.011 8.714 >> V82N-H 117.803 8.248 >> E83N-H 115.768 8.110 >> E84N-H 119.781 7.841 >> A85N-H 124.152 8.905 >> L86N-H 115.303 7.373 >> T87N-H 107.560 7.740 >> I88N-H 123.151 7.070 >> K89N-H 124.748 8.392 >> N90N-H 122.287 10.002 >> T91N-H 109.923 7.403 >> D92N-H 122.193 7.181 >> I93N-H 121.144 7.280 >> A94N-H 118.678 8.230 >> K95N-H 116.608 7.801 >> E96N-H 120.419 7.755 >> L97N-H 112.818 7.329 >> C98N-H 117.943 7.937 >> L99N-H 117.222 7.823 >> C106N-H 119.106 7.468 >> D112N-H 119.290 8.486 >> A113N-H 124.795 9.147 >> I114N-H 118.809 7.920 >> K115N-H 117.803 8.248 >> A116N-H 122.652 8.725 >> A117N-H 124.898 8.517 >> L118N-H 117.898 8.357 >> A119N-H 122.396 8.252 >> D120N-H 119.794 8.035 >> Y121N-H 117.710 8.139 >> K122N-H 119.470 8.434 >> L123N-H 120.690 8.048 >> K124N-H 117.139 7.549 >> Q125N-H 114.286 7.354 >> E126N-H 121.045 7.629 >> K128N-H 122.004 8.475 >> E131N-H 120.706 8.270 >> A132N-H 124.748 8.392 >> E133N-H 120.118 8.326 >> K134N-H 123.561 8.313 >> K135N-H 128.829 8.018 >>; >> >> 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 . . . . . . 27089 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 27089 >> _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 >> >> R15N-H 115.767 8.111 >> N16N-H 122.009 7.638 >> V17N-H 119.084 7.622 >> G18N-H 115.209 8.682 >> L20N-H 122.227 8.418 >> K22N-H 125.109 8.240 >> T23N-H 110.509 8.439 >> S24N-H 117.292 7.464 >> N26N-H 112.306 8.084 >> V27N-H 119.251 7.285 >> G28N-H 112.390 8.814 >> T29N-H 122.530 10.419 >> G30N-H 116.278 9.779 >> L31N-H 127.706 8.475 >> V32N-H 119.994 9.055 >> G33N-H 107.819 8.540 >> A34N-H 121.492 8.312 >> C37N-H 111.417 7.588 >> G38N-H 109.085 7.834 >> V39N-H 117.592 7.164 >> V40N-H 127.523 8.873 >> M41N-H 127.830 9.127 >> K42N-H 126.804 8.264 >> L43N-H 128.084 9.195 >> Q44N-H 121.324 9.444 >> I45N-H 114.087 9.005 >> Q46N-H 123.153 8.394 >> V47N-H 128.925 8.810 >> D48N-H 128.084 9.195 >> E49N-H 116.294 8.962 >> K50N-H 119.343 8.299 >> G51N-H 108.164 7.858 >> K52N-H 121.164 8.501 >> I53N-H 125.067 8.908 >> V54N-H 123.757 8.732 >> D55N-H 118.707 7.959 >> A56N-H 123.557 8.667 >> R57N-H 117.555 8.805 >> F58N-H 116.781 8.526 >> K59N-H 119.739 8.895 >> T60N-H 124.955 8.643 >> G62N-H 109.875 8.049 >> C63N-H 118.009 7.094 >> A66N-H 134.425 9.109 >> I67N-H 121.855 8.165 >> A68N-H 121.834 8.291 >> S69N-H 112.458 7.624 >> A73N-H 118.723 7.735 >> T74N-H 104.527 7.696 >> E75N-H 119.374 7.678 >> W76N-H 118.940 8.875 >> W76NE-H 129.092 10.255 >> V77N-H 108.847 7.770 >> K78N-H 118.360 6.766 >> G79N-H 112.041 9.116 >> K80N-H 120.408 7.755 >> T81N-H 110.011 8.715 >> V82N-H 117.791 8.247 >> E83N-H 115.767 8.111 >> E84N-H 119.777 7.842 >> A85N-H 124.140 8.905 >> L86N-H 115.291 7.372 >> T87N-H 107.551 7.741 >> I88N-H 123.152 7.070 >> K89N-H 124.793 8.390 >> N90N-H 122.292 10.001 >> T91N-H 109.875 7.391 >> D92N-H 122.190 7.179 >> I93N-H 121.135 7.281 >> A94N-H 118.670 8.228 >> K95N-H 116.598 7.799 >> E96N-H 120.408 7.755 >> L97N-H 112.789 7.326 >> C98N-H 117.923 7.936 >> L99N-H 117.209 7.822 >> C106N-H 119.104 7.466 >> S107N-H 111.952 7.186 >> M108N-H 123.899 7.103 >> L109N-H 118.779 8.163 >> A110N-H 118.756 7.196 >> E111N-H 117.309 7.329 >> D112N-H 119.247 8.483 >> A113N-H 124.789 9.146 >> I114N-H 118.822 7.916 >> K115N-H 117.791 8.247 >> A116N-H 122.642 8.726 >> A117N-H 124.879 8.515 >> L118N-H 117.888 8.355 >> A119N-H 122.396 8.252 >> D120N-H 119.769 8.033 >> Y121N-H 117.716 8.139 >> K122N-H 119.478 8.433 >> L123N-H 120.666 8.047 >> K124N-H 117.130 7.549 >> Q125N-H 114.274 7.354 >> E126N-H 121.038 7.629 >> K128N-H 122.004 8.475 >> K129N-H 123.624 8.481 >> E131N-H 120.722 8.259 >> A132N-H 124.793 8.390 >> E133N-H 120.089 8.328 >> K134N-H 123.574 8.314 >> K135N-H 128.829 8.018 >>; >> >> 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 . . . . . . 27089 2 >> >> stop_ >> >>save_ >> ; save_