################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18025 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18025 1 2 '3D CBCA(CO)NH' . . . 18025 1 3 '3D HNCACB' . . . 18025 1 4 '2D 1H-1H NOESY' . . . 18025 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LEU H H 1 8.40022 0.02753 . 1 . . . . 95 LEU H . 18025 1 2 . 1 1 3 3 LEU N N 15 121.28682 0.22762 . 1 . . . . 95 LEU N . 18025 1 3 . 1 1 4 4 GLY H H 1 7.86144 0.04237 . 1 . . . . 96 GLY H . 18025 1 4 . 1 1 4 4 GLY N N 15 109.45998 0.22701 . 1 . . . . 96 GLY N . 18025 1 5 . 1 1 5 5 SER H H 1 8.44424 0.03539 . 1 . . . . 97 SER H . 18025 1 6 . 1 1 5 5 SER N N 15 117.62519 0.23219 . 1 . . . . 97 SER N . 18025 1 7 . 1 1 6 6 LEU H H 1 8.01064 0.02618 . 1 . . . . 98 LEU H . 18025 1 8 . 1 1 6 6 LEU N N 15 119.93896 0.26609 . 1 . . . . 98 LEU N . 18025 1 9 . 1 1 7 7 CYS H H 1 7.38461 0.02353 . 1 . . . . 99 CYS H . 18025 1 10 . 1 1 7 7 CYS N N 15 120.89639 0.24351 . 1 . . . . 99 CYS N . 18025 1 11 . 1 1 8 8 GLY H H 1 8.08001 0.02172 . 1 . . . . 100 GLY H . 18025 1 12 . 1 1 8 8 GLY N N 15 102.74307 0.34402 . 1 . . . . 100 GLY N . 18025 1 13 . 1 1 9 9 ARG H H 1 8.25033 0.03138 . 1 . . . . 101 ARG H . 18025 1 14 . 1 1 9 9 ARG N N 15 122.92089 0.28848 . 1 . . . . 101 ARG N . 18025 1 15 . 1 1 10 10 VAL H H 1 8.10276 0.02469 . 1 . . . . 102 VAL H . 18025 1 16 . 1 1 10 10 VAL N N 15 126.59548 0.24765 . 1 . . . . 102 VAL N . 18025 1 17 . 1 1 11 11 PHE H H 1 7.70126 0.02878 . 1 . . . . 103 PHE H . 18025 1 18 . 1 1 11 11 PHE N N 15 126.03182 0.24557 . 1 . . . . 103 PHE N . 18025 1 19 . 1 1 12 12 LYS H H 1 9.19798 0.02863 . 1 . . . . 104 LYS H . 18025 1 20 . 1 1 12 12 LYS N N 15 124.12737 0.2528 . 1 . . . . 104 LYS N . 18025 1 21 . 1 1 13 13 VAL H H 1 8.27545 0.02204 . 1 . . . . 105 VAL H . 18025 1 22 . 1 1 13 13 VAL N N 15 120.45807 0.27619 . 1 . . . . 105 VAL N . 18025 1 23 . 1 1 14 14 GLY H H 1 8.71243 0.02909 . 1 . . . . 106 GLY H . 18025 1 24 . 1 1 14 14 GLY N N 15 114.79019 0.2374 . 1 . . . . 106 GLY N . 18025 1 25 . 1 1 15 15 GLU H H 1 7.59534 0.04136 . 1 . . . . 107 GLU H . 18025 1 26 . 1 1 15 15 GLU N N 15 119.32731 0.23284 . 1 . . . . 107 GLU N . 18025 1 27 . 1 1 17 17 THR H H 1 8.15659 0.03044 . 1 . . . . 109 THR H . 18025 1 28 . 1 1 17 17 THR N N 15 111.65003 0.24273 . 1 . . . . 109 THR N . 18025 1 29 . 1 1 18 18 TYR H H 1 8.96002 0.03408 . 1 . . . . 110 TYR H . 18025 1 30 . 1 1 18 18 TYR N N 15 120.27402 0.2248 . 1 . . . . 110 TYR N . 18025 1 31 . 1 1 19 19 SER H H 1 8.82407 0.0252 . 1 . . . . 111 SER H . 18025 1 32 . 1 1 19 19 SER N N 15 113.91252 0.23894 . 1 . . . . 111 SER N . 18025 1 33 . 1 1 20 20 CYS H H 1 7.44970 0.03125 . 1 . . . . 112 CYS H . 18025 1 34 . 1 1 20 20 CYS N N 15 123.77451 0.25361 . 1 . . . . 112 CYS N . 18025 1 35 . 1 1 21 21 ARG H H 1 9.28277 0.03561 . 1 . . . . 113 ARG H . 18025 1 36 . 1 1 21 21 ARG N N 15 128.06129 0.27081 . 1 . . . . 113 ARG N . 18025 1 37 . 1 1 22 22 ASP H H 1 8.52135 0.03284 . 1 . . . . 114 ASP H . 18025 1 38 . 1 1 22 22 ASP N N 15 118.06771 0.256 . 1 . . . . 114 ASP N . 18025 1 39 . 1 1 23 23 CYS H H 1 8.18906 0.03643 . 1 . . . . 115 CYS H . 18025 1 40 . 1 1 23 23 CYS N N 15 116.97998 0.22941 . 1 . . . . 115 CYS N . 18025 1 41 . 1 1 24 24 ALA H H 1 8.26680 0.03094 . 1 . . . . 116 ALA H . 18025 1 42 . 1 1 24 24 ALA N N 15 121.52483 0.28945 . 1 . . . . 116 ALA N . 18025 1 43 . 1 1 25 25 VAL H H 1 8.09968 0.03674 . 1 . . . . 117 VAL H . 18025 1 44 . 1 1 25 25 VAL N N 15 122.69312 0.26024 . 1 . . . . 117 VAL N . 18025 1 45 . 1 1 26 26 ASP H H 1 7.37362 0.02939 . 1 . . . . 118 ASP H . 18025 1 46 . 1 1 26 26 ASP N N 15 118.84435 0.28959 . 1 . . . . 118 ASP N . 18025 1 47 . 1 1 28 28 THR H H 1 8.36763 0.03382 . 1 . . . . 120 THR H . 18025 1 48 . 1 1 28 28 THR N N 15 107.90180 0.27568 . 1 . . . . 120 THR N . 18025 1 49 . 1 1 29 29 CYS H H 1 7.43667 0.0336 . 1 . . . . 121 CYS H . 18025 1 50 . 1 1 29 29 CYS N N 15 123.10814 0.28241 . 1 . . . . 121 CYS N . 18025 1 51 . 1 1 30 30 VAL H H 1 9.72350 0.06226 . 1 . . . . 122 VAL H . 18025 1 52 . 1 1 30 30 VAL N N 15 120.03683 0.27888 . 1 . . . . 122 VAL N . 18025 1 53 . 1 1 31 31 LEU H H 1 7.95810 0.04168 . 1 . . . . 123 LEU H . 18025 1 54 . 1 1 31 31 LEU N N 15 113.23468 0.23679 . 1 . . . . 123 LEU N . 18025 1 55 . 1 1 32 32 CYS H H 1 7.03058 0.03553 . 1 . . . . 124 CYS H . 18025 1 56 . 1 1 32 32 CYS N N 15 121.90364 0.23208 . 1 . . . . 124 CYS N . 18025 1 57 . 1 1 33 33 MET H H 1 9.77037 0.04136 . 1 . . . . 125 MET H . 18025 1 58 . 1 1 33 33 MET N N 15 120.99576 0.22324 . 1 . . . . 125 MET N . 18025 1 59 . 1 1 34 34 GLU H H 1 8.47404 0.03524 . 1 . . . . 126 GLU H . 18025 1 60 . 1 1 34 34 GLU N N 15 118.97495 0.2416 . 1 . . . . 126 GLU N . 18025 1 61 . 1 1 35 35 CYS H H 1 8.93258 0.02837 . 1 . . . . 127 CYS H . 18025 1 62 . 1 1 35 35 CYS N N 15 123.38214 0.20658 . 1 . . . . 127 CYS N . 18025 1 63 . 1 1 36 36 PHE H H 1 9.07341 0.02514 . 1 . . . . 128 PHE H . 18025 1 64 . 1 1 36 36 PHE N N 15 119.18223 0.23922 . 1 . . . . 128 PHE N . 18025 1 65 . 1 1 37 37 LEU H H 1 8.34951 0.03551 . 1 . . . . 129 LEU H . 18025 1 66 . 1 1 37 37 LEU N N 15 118.19425 0.23388 . 1 . . . . 129 LEU N . 18025 1 67 . 1 1 38 38 GLY H H 1 7.23207 0.02753 . 1 . . . . 130 GLY H . 18025 1 68 . 1 1 38 38 GLY N N 15 106.04511 0.25576 . 1 . . . . 130 GLY N . 18025 1 69 . 1 1 40 40 ILE H H 1 8.29415 0.02385 . 1 . . . . 132 ILE H . 18025 1 70 . 1 1 40 40 ILE N N 15 114.06971 0.25571 . 1 . . . . 132 ILE N . 18025 1 71 . 1 1 41 41 HIS H H 1 6.96156 0.02841 . 1 . . . . 133 HIS H . 18025 1 72 . 1 1 41 41 HIS N N 15 116.99135 0.21612 . 1 . . . . 133 HIS N . 18025 1 73 . 1 1 42 42 ARG H H 1 6.34857 0.0323 . 1 . . . . 134 ARG H . 18025 1 74 . 1 1 42 42 ARG N N 15 116.82705 0.22259 . 1 . . . . 134 ARG N . 18025 1 75 . 1 1 43 43 ASP H H 1 6.73558 0.03943 . 1 . . . . 135 ASP H . 18025 1 76 . 1 1 43 43 ASP N N 15 116.58913 0.24965 . 1 . . . . 135 ASP N . 18025 1 77 . 1 1 44 44 HIS H H 1 7.65942 0.03819 . 1 . . . . 136 HIS H . 18025 1 78 . 1 1 44 44 HIS N N 15 121.54683 0.21542 . 1 . . . . 136 HIS N . 18025 1 79 . 1 1 45 45 ARG H H 1 8.47017 0.02741 . 1 . . . . 137 ARG H . 18025 1 80 . 1 1 45 45 ARG N N 15 121.43745 0.25666 . 1 . . . . 137 ARG N . 18025 1 81 . 1 1 46 46 TYR H H 1 7.98622 0.03352 . 1 . . . . 138 TYR H . 18025 1 82 . 1 1 46 46 TYR N N 15 121.32213 0.22807 . 1 . . . . 138 TYR N . 18025 1 83 . 1 1 47 47 ARG H H 1 8.73802 0.04194 . 1 . . . . 139 ARG H . 18025 1 84 . 1 1 47 47 ARG N N 15 119.90817 0.27837 . 1 . . . . 139 ARG N . 18025 1 85 . 1 1 49 49 THR H H 1 8.50410 0.03914 . 1 . . . . 141 THR H . 18025 1 86 . 1 1 49 49 THR N N 15 120.93950 0.25713 . 1 . . . . 141 THR N . 18025 1 87 . 1 1 51 51 SER H H 1 8.91389 0.03027 . 1 . . . . 143 SER H . 18025 1 88 . 1 1 51 51 SER N N 15 119.44209 0.19952 . 1 . . . . 143 SER N . 18025 1 89 . 1 1 53 53 GLY H H 1 8.97505 0.04216 . 1 . . . . 145 GLY H . 18025 1 90 . 1 1 53 53 GLY N N 15 110.68284 0.31428 . 1 . . . . 145 GLY N . 18025 1 91 . 1 1 54 54 GLY H H 1 7.81439 0.03654 . 1 . . . . 146 GLY H . 18025 1 92 . 1 1 54 54 GLY N N 15 112.44775 0.28222 . 1 . . . . 146 GLY N . 18025 1 93 . 1 1 55 55 GLY H H 1 7.69177 0.03626 . 1 . . . . 147 GLY H . 18025 1 94 . 1 1 55 55 GLY N N 15 105.78366 0.23937 . 1 . . . . 147 GLY N . 18025 1 95 . 1 1 56 56 PHE H H 1 7.73060 0.02865 . 1 . . . . 148 PHE H . 18025 1 96 . 1 1 56 56 PHE N N 15 113.04458 0.20903 . 1 . . . . 148 PHE N . 18025 1 97 . 1 1 57 57 CYS H H 1 7.83201 0.04433 . 1 . . . . 149 CYS H . 18025 1 98 . 1 1 57 57 CYS N N 15 121.05697 0.26642 . 1 . . . . 149 CYS N . 18025 1 99 . 1 1 58 58 ASP H H 1 9.67130 0.02715 . 1 . . . . 150 ASP H . 18025 1 100 . 1 1 58 58 ASP N N 15 127.98857 0.29072 . 1 . . . . 150 ASP N . 18025 1 101 . 1 1 59 59 CYS H H 1 9.71636 0.02295 . 1 . . . . 151 CYS H . 18025 1 102 . 1 1 59 59 CYS N N 15 130.07935 0.24544 . 1 . . . . 151 CYS N . 18025 1 103 . 1 1 60 60 GLY H H 1 9.17718 0.03506 . 1 . . . . 152 GLY H . 18025 1 104 . 1 1 60 60 GLY N N 15 118.73461 0.24751 . 1 . . . . 152 GLY N . 18025 1 105 . 1 1 61 61 ASP H H 1 7.81803 0.0359 . 1 . . . . 153 ASP H . 18025 1 106 . 1 1 61 61 ASP N N 15 118.29341 0.26402 . 1 . . . . 153 ASP N . 18025 1 107 . 1 1 62 62 THR H H 1 8.11431 0.03482 . 1 . . . . 154 THR H . 18025 1 108 . 1 1 62 62 THR N N 15 116.78495 0.24054 . 1 . . . . 154 THR N . 18025 1 109 . 1 1 65 65 TRP H H 1 11.75862 0.03786 . 1 . . . . 157 TRP H . 18025 1 110 . 1 1 65 65 TRP N N 15 132.31100 0.26702 . 1 . . . . 157 TRP N . 18025 1 111 . 1 1 66 66 LYS H H 1 9.87321 0.0278 . 1 . . . . 158 LYS H . 18025 1 112 . 1 1 66 66 LYS N N 15 123.52733 0.26528 . 1 . . . . 158 LYS N . 18025 1 113 . 1 1 67 67 GLU H H 1 7.46749 0.02561 . 1 . . . . 159 GLU H . 18025 1 114 . 1 1 67 67 GLU N N 15 113.39203 0.21734 . 1 . . . . 159 GLU N . 18025 1 115 . 1 1 68 68 GLY H H 1 8.99821 0.02402 . 1 . . . . 160 GLY H . 18025 1 116 . 1 1 68 68 GLY N N 15 107.23325 0.25378 . 1 . . . . 160 GLY N . 18025 1 117 . 1 1 70 70 TYR H H 1 9.60499 0.03967 . 1 . . . . 162 TYR H . 18025 1 118 . 1 1 70 70 TYR N N 15 120.72015 0.26592 . 1 . . . . 162 TYR N . 18025 1 119 . 1 1 71 71 CYS H H 1 9.96667 0.02543 . 1 . . . . 163 CYS H . 18025 1 120 . 1 1 71 71 CYS N N 15 122.61680 0.24342 . 1 . . . . 163 CYS N . 18025 1 121 . 1 1 72 72 GLN H H 1 8.21045 0.02723 . 1 . . . . 164 GLN H . 18025 1 122 . 1 1 72 72 GLN N N 15 115.77637 0.22463 . 1 . . . . 164 GLN N . 18025 1 123 . 1 1 73 73 LYS H H 1 8.18839 0.03212 . 1 . . . . 165 LYS H . 18025 1 124 . 1 1 73 73 LYS N N 15 119.73978 0.22776 . 1 . . . . 165 LYS N . 18025 1 125 . 1 1 74 74 HIS H H 1 7.57423 0.02964 . 1 . . . . 166 HIS H . 18025 1 126 . 1 1 74 74 HIS N N 15 118.80986 0.40577 . 1 . . . . 166 HIS N . 18025 1 127 . 1 1 75 75 GLU H H 1 7.22411 0.03269 . 1 . . . . 167 GLU H . 18025 1 128 . 1 1 75 75 GLU N N 15 124.03387 0.23565 . 1 . . . . 167 GLU N . 18025 1 stop_ save_