################################### # 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 16533 _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' . . . 16533 1 2 '3D 1H-15N TOCSY' . . . 16533 1 3 '3D CBCA(CO)NH' . . . 16533 1 4 '3D HNCACB' . . . 16533 1 5 '3D C(CO)NH' . . . 16533 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 7 7 ASP H H 1 8.100 0.03 . 1 . . . . 7 D H . 16533 1 2 . 1 1 7 7 ASP N N 15 119.000 0.3 . 1 . . . . 7 D N . 16533 1 3 . 1 1 8 8 ILE H H 1 8.750 0.03 . 1 . . . . 8 I H . 16533 1 4 . 1 1 8 8 ILE N N 15 120.300 0.3 . 1 . . . . 8 I N . 16533 1 5 . 1 1 9 9 LYS H H 1 8.550 0.03 . 1 . . . . 9 K H . 16533 1 6 . 1 1 9 9 LYS N N 15 121.600 0.3 . 1 . . . . 9 K N . 16533 1 7 . 1 1 10 10 LYS H H 1 7.500 0.03 . 1 . . . . 10 K H . 16533 1 8 . 1 1 10 10 LYS N N 15 118.000 0.3 . 1 . . . . 10 K N . 16533 1 9 . 1 1 11 11 ILE H H 1 7.360 0.03 . 1 . . . . 11 I H . 16533 1 10 . 1 1 11 11 ILE N N 15 119.500 0.3 . 1 . . . . 11 I N . 16533 1 11 . 1 1 12 12 ILE H H 1 8.550 0.03 . 1 . . . . 12 I H . 16533 1 12 . 1 1 12 12 ILE N N 15 119.500 0.3 . 1 . . . . 12 I N . 16533 1 13 . 1 1 13 13 SER H H 1 8.360 0.03 . 1 . . . . 13 S H . 16533 1 14 . 1 1 13 13 SER N N 15 113.200 0.3 . 1 . . . . 13 S N . 16533 1 15 . 1 1 14 14 LYS H H 1 7.620 0.03 . 1 . . . . 14 K H . 16533 1 16 . 1 1 14 14 LYS N N 15 118.500 0.3 . 1 . . . . 14 K N . 16533 1 17 . 1 1 15 15 GLN H H 1 8.250 0.03 . 1 . . . . 15 Q H . 16533 1 18 . 1 1 15 15 GLN N N 15 117.200 0.3 . 1 . . . . 15 Q N . 16533 1 19 . 1 1 16 16 LEU H H 1 8.340 0.03 . 1 . . . . 16 L H . 16533 1 20 . 1 1 16 16 LEU N N 15 113.000 0.3 . 1 . . . . 16 L N . 16533 1 21 . 1 1 17 17 SER H H 1 7.760 0.03 . 1 . . . . 17 S H . 16533 1 22 . 1 1 17 17 SER N N 15 114.000 0.3 . 1 . . . . 17 S N . 16533 1 23 . 1 1 18 18 VAL H H 1 7.430 0.03 . 1 . . . . 18 V H . 16533 1 24 . 1 1 18 18 VAL N N 15 115.500 0.3 . 1 . . . . 18 V N . 16533 1 25 . 1 1 19 19 GLU H H 1 8.830 0.03 . 1 . . . . 19 E H . 16533 1 26 . 1 1 19 19 GLU N N 15 126.400 0.3 . 1 . . . . 19 E N . 16533 1 27 . 1 1 20 20 GLU H H 1 8.830 0.03 . 1 . . . . 20 E H . 16533 1 28 . 1 1 20 20 GLU N N 15 122.900 0.3 . 1 . . . . 20 E N . 16533 1 29 . 1 1 21 21 ASP H H 1 8.400 0.03 . 1 . . . . 21 D H . 16533 1 30 . 1 1 21 21 ASP N N 15 114.200 0.3 . 1 . . . . 21 D N . 16533 1 31 . 1 1 22 22 LYS H H 1 7.690 0.03 . 1 . . . . 22 K H . 16533 1 32 . 1 1 22 22 LYS N N 15 117.200 0.3 . 1 . . . . 22 K N . 16533 1 33 . 1 1 23 23 ILE H H 1 7.420 0.03 . 1 . . . . 23 I H . 16533 1 34 . 1 1 23 23 ILE N N 15 119.700 0.3 . 1 . . . . 23 I N . 16533 1 35 . 1 1 24 24 GLN H H 1 8.830 0.03 . 1 . . . . 24 Q H . 16533 1 36 . 1 1 24 24 GLN N N 15 125.000 0.3 . 1 . . . . 24 Q N . 16533 1 37 . 1 1 25 25 MET H H 1 8.860 0.03 . 1 . . . . 25 M H . 16533 1 38 . 1 1 25 25 MET N N 15 120.100 0.3 . 1 . . . . 25 M N . 16533 1 39 . 1 1 26 26 ASN H H 1 7.780 0.03 . 1 . . . . 26 N H . 16533 1 40 . 1 1 26 26 ASN N N 15 109.700 0.3 . 1 . . . . 26 N N . 16533 1 41 . 1 1 27 27 SER H H 1 7.690 0.03 . 1 . . . . 27 S H . 16533 1 42 . 1 1 27 27 SER N N 15 117.200 0.3 . 1 . . . . 27 S N . 16533 1 43 . 1 1 28 28 ASN H H 1 10.310 0.03 . 1 . . . . 28 N H . 16533 1 44 . 1 1 28 28 ASN N N 15 125.600 0.3 . 1 . . . . 28 N N . 16533 1 45 . 1 1 29 29 PHE H H 1 7.850 0.03 . 1 . . . . 29 F H . 16533 1 46 . 1 1 29 29 PHE N N 15 124.600 0.3 . 1 . . . . 29 F N . 16533 1 47 . 1 1 30 30 THR H H 1 8.490 0.03 . 1 . . . . 30 T H . 16533 1 48 . 1 1 30 30 THR N N 15 108.400 0.3 . 1 . . . . 30 T N . 16533 1 49 . 1 1 31 31 LYS H H 1 8.230 0.03 . 1 . . . . 31 K H . 16533 1 50 . 1 1 31 31 LYS N N 15 121.000 0.3 . 1 . . . . 31 K N . 16533 1 51 . 1 1 32 32 ASP H H 1 8.110 0.03 . 1 . . . . 32 D H . 16533 1 52 . 1 1 32 32 ASP N N 15 113.800 0.3 . 1 . . . . 32 D N . 16533 1 53 . 1 1 33 33 LEU H H 1 7.260 0.03 . 1 . . . . 33 L H . 16533 1 54 . 1 1 33 33 LEU N N 15 114.600 0.3 . 1 . . . . 33 L N . 16533 1 55 . 1 1 34 34 GLY H H 1 7.290 0.03 . 1 . . . . 34 G H . 16533 1 56 . 1 1 34 34 GLY N N 15 105.700 0.3 . 1 . . . . 34 G N . 16533 1 57 . 1 1 35 35 ALA H H 1 8.100 0.03 . 1 . . . . 35 A H . 16533 1 58 . 1 1 35 35 ALA N N 15 121.600 0.3 . 1 . . . . 35 A N . 16533 1 59 . 1 1 36 36 ASP H H 1 9.390 0.03 . 1 . . . . 36 D H . 16533 1 60 . 1 1 36 36 ASP N N 15 123.600 0.3 . 1 . . . . 36 D N . 16533 1 61 . 1 1 37 37 SER H H 1 8.800 0.03 . 1 . . . . 37 S H . 16533 1 62 . 1 1 37 37 SER N N 15 113.900 0.3 . 1 . . . . 37 S N . 16533 1 63 . 1 1 38 38 LEU H H 1 7.990 0.03 . 1 . . . . 38 L H . 16533 1 64 . 1 1 38 38 LEU N N 15 123.300 0.3 . 1 . . . . 38 L N . 16533 1 65 . 1 1 41 41 VAL H H 1 7.510 0.03 . 1 . . . . 41 V H . 16533 1 66 . 1 1 41 41 VAL N N 15 118.400 0.3 . 1 . . . . 41 V N . 16533 1 67 . 1 1 42 42 GLU H H 1 7.620 0.03 . 1 . . . . 42 E H . 16533 1 68 . 1 1 42 42 GLU N N 15 118.500 0.3 . 1 . . . . 42 E N . 16533 1 69 . 1 1 43 43 LEU H H 1 8.380 0.03 . 1 . . . . 43 L H . 16533 1 70 . 1 1 43 43 LEU N N 15 121.700 0.3 . 1 . . . . 43 L N . 16533 1 71 . 1 1 44 44 ILE H H 1 8.260 0.03 . 1 . . . . 44 I H . 16533 1 72 . 1 1 44 44 ILE N N 15 119.300 0.3 . 1 . . . . 44 I N . 16533 1 73 . 1 1 45 45 MET H H 1 8.150 0.03 . 1 . . . . 45 M H . 16533 1 74 . 1 1 45 45 MET N N 15 118.500 0.3 . 1 . . . . 45 M N . 16533 1 75 . 1 1 46 46 ALA H H 1 8.000 0.03 . 1 . . . . 46 A H . 16533 1 76 . 1 1 46 46 ALA N N 15 121.600 0.3 . 1 . . . . 46 A N . 16533 1 77 . 1 1 47 47 LEU H H 1 8.520 0.03 . 1 . . . . 47 L H . 16533 1 78 . 1 1 47 47 LEU N N 15 120.100 0.3 . 1 . . . . 47 L N . 16533 1 79 . 1 1 48 48 GLU H H 1 8.590 0.03 . 1 . . . . 48 E H . 16533 1 80 . 1 1 48 48 GLU N N 15 119.700 0.3 . 1 . . . . 48 E N . 16533 1 81 . 1 1 49 49 GLU H H 1 7.870 0.03 . 1 . . . . 49 E H . 16533 1 82 . 1 1 49 49 GLU N N 15 117.600 0.3 . 1 . . . . 49 E N . 16533 1 83 . 1 1 50 50 LYS H H 1 7.870 0.03 . 1 . . . . 50 K H . 16533 1 84 . 1 1 50 50 LYS N N 15 117.600 0.3 . 1 . . . . 50 K N . 16533 1 85 . 1 1 51 51 PHE H H 1 8.040 0.03 . 1 . . . . 51 F H . 16533 1 86 . 1 1 51 51 PHE N N 15 112.400 0.3 . 1 . . . . 51 F N . 16533 1 87 . 1 1 52 52 ASN H H 1 8.060 0.03 . 1 . . . . 52 N H . 16533 1 88 . 1 1 52 52 ASN N N 15 118.100 0.3 . 1 . . . . 52 N N . 16533 1 89 . 1 1 53 53 VAL H H 1 7.520 0.03 . 1 . . . . 53 V H . 16533 1 90 . 1 1 53 53 VAL N N 15 112.700 0.3 . 1 . . . . 53 V N . 16533 1 91 . 1 1 54 54 THR H H 1 8.210 0.03 . 1 . . . . 54 T H . 16533 1 92 . 1 1 54 54 THR N N 15 114.800 0.3 . 1 . . . . 54 T N . 16533 1 93 . 1 1 56 56 SER H H 1 8.840 0.03 . 1 . . . . 56 S H . 16533 1 94 . 1 1 56 56 SER N N 15 124.100 0.3 . 1 . . . . 56 S N . 16533 1 95 . 1 1 57 57 ASP H H 1 8.850 0.03 . 1 . . . . 57 D H . 16533 1 96 . 1 1 57 57 ASP N N 15 122.600 0.3 . 1 . . . . 57 D N . 16533 1 97 . 1 1 58 58 GLN H H 1 8.150 0.03 . 1 . . . . 58 Q H . 16533 1 98 . 1 1 58 58 GLN N N 15 115.400 0.3 . 1 . . . . 58 Q N . 16533 1 99 . 1 1 59 59 ASP H H 1 7.660 0.03 . 1 . . . . 59 D H . 16533 1 100 . 1 1 59 59 ASP N N 15 119.400 0.3 . 1 . . . . 59 D N . 16533 1 101 . 1 1 60 60 ALA H H 1 8.410 0.03 . 1 . . . . 60 A H . 16533 1 102 . 1 1 60 60 ALA N N 15 124.300 0.3 . 1 . . . . 60 A N . 16533 1 103 . 1 1 61 61 LEU H H 1 7.280 0.03 . 1 . . . . 61 L H . 16533 1 104 . 1 1 61 61 LEU N N 15 113.200 0.3 . 1 . . . . 61 L N . 16533 1 105 . 1 1 62 62 LYS H H 1 7.160 0.03 . 1 . . . . 62 K H . 16533 1 106 . 1 1 62 62 LYS N N 15 115.700 0.3 . 1 . . . . 62 K N . 16533 1 107 . 1 1 63 63 ILE H H 1 7.520 0.03 . 1 . . . . 63 I H . 16533 1 108 . 1 1 63 63 ILE N N 15 121.800 0.3 . 1 . . . . 63 I N . 16533 1 109 . 1 1 64 64 ASN H H 1 9.240 0.03 . 1 . . . . 64 N H . 16533 1 110 . 1 1 64 64 ASN N N 15 124.400 0.3 . 1 . . . . 64 N N . 16533 1 111 . 1 1 65 65 THR H H 1 8.480 0.03 . 1 . . . . 65 T H . 16533 1 112 . 1 1 65 65 THR N N 15 109.600 0.3 . 1 . . . . 65 T N . 16533 1 113 . 1 1 66 66 VAL H H 1 7.760 0.03 . 1 . . . . 66 V H . 16533 1 114 . 1 1 66 66 VAL N N 15 120.900 0.3 . 1 . . . . 66 V N . 16533 1 115 . 1 1 67 67 GLN H H 1 8.620 0.03 . 1 . . . . 67 Q H . 16533 1 116 . 1 1 67 67 GLN N N 15 119.800 0.3 . 1 . . . . 67 Q N . 16533 1 117 . 1 1 68 68 ASP H H 1 7.700 0.03 . 1 . . . . 68 D H . 16533 1 118 . 1 1 68 68 ASP N N 15 118.800 0.3 . 1 . . . . 68 D N . 16533 1 119 . 1 1 70 70 ILE H H 1 8.420 0.03 . 1 . . . . 70 I H . 16533 1 120 . 1 1 70 70 ILE N N 15 119.100 0.3 . 1 . . . . 70 I N . 16533 1 121 . 1 1 71 71 ASP H H 1 8.820 0.03 . 1 . . . . 71 D H . 16533 1 122 . 1 1 71 71 ASP N N 15 119.600 0.3 . 1 . . . . 71 D N . 16533 1 123 . 1 1 72 72 TYR H H 1 7.800 0.03 . 1 . . . . 72 Y H . 16533 1 124 . 1 1 72 72 TYR N N 15 119.900 0.3 . 1 . . . . 72 Y N . 16533 1 125 . 1 1 73 73 ILE H H 1 8.300 0.03 . 1 . . . . 73 I H . 16533 1 126 . 1 1 73 73 ILE N N 15 121.100 0.3 . 1 . . . . 73 I N . 16533 1 127 . 1 1 74 74 GLU H H 1 8.710 0.03 . 1 . . . . 74 E H . 16533 1 128 . 1 1 74 74 GLU N N 15 117.600 0.3 . 1 . . . . 74 E N . 16533 1 129 . 1 1 75 75 LYS H H 1 7.690 0.03 . 1 . . . . 75 K H . 16533 1 130 . 1 1 75 75 LYS N N 15 117.200 0.3 . 1 . . . . 75 K N . 16533 1 131 . 1 1 76 76 ASN H H 1 7.500 0.03 . 1 . . . . 76 N H . 16533 1 132 . 1 1 76 76 ASN N N 15 115.900 0.3 . 1 . . . . 76 N N . 16533 1 133 . 1 1 77 77 ASN H H 1 7.990 0.03 . 1 . . . . 77 N H . 16533 1 134 . 1 1 77 77 ASN N N 15 119.200 0.3 . 1 . . . . 77 N N . 16533 1 135 . 1 1 78 78 LYS H H 1 8.170 0.03 . 1 . . . . 78 K H . 16533 1 136 . 1 1 78 78 LYS N N 15 122.500 0.3 . 1 . . . . 78 K N . 16533 1 137 . 1 1 79 79 GLN H H 1 8.020 0.03 . 1 . . . . 79 Q H . 16533 1 138 . 1 1 79 79 GLN N N 15 126.500 0.3 . 1 . . . . 79 Q N . 16533 1 stop_ save_