################################### # 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 15934 _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' . . . 15934 1 2 '3D HNCO' . . . 15934 1 4 '3D HNCA' . . . 15934 1 5 '3D CBCA(CO)NH' . . . 15934 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 15934 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 ALA H H 1 8.609 0.020 . 1 . . . . 3 ALA H . 15934 1 2 . 1 1 3 3 ALA N N 15 125.827 0.3 . 1 . . . . 3 ALA N . 15934 1 3 . 1 1 4 4 ALA H H 1 8.416 0.020 . 1 . . . . 4 ALA H . 15934 1 4 . 1 1 4 4 ALA N N 15 123.156 0.3 . 1 . . . . 4 ALA N . 15934 1 5 . 1 1 5 5 GLU H H 1 8.428 0.020 . 1 . . . . 5 GLU H . 15934 1 6 . 1 1 5 5 GLU N N 15 120.476 0.3 . 1 . . . . 5 GLU N . 15934 1 7 . 1 1 6 6 VAL H H 1 8.196 0.020 . 1 . . . . 6 VAL H . 15934 1 8 . 1 1 6 6 VAL N N 15 121.767 0.3 . 1 . . . . 6 VAL N . 15934 1 9 . 1 1 7 7 ILE H H 1 8.329 0.020 . 1 . . . . 7 ILE H . 15934 1 10 . 1 1 7 7 ILE N N 15 126.289 0.3 . 1 . . . . 7 ILE N . 15934 1 11 . 1 1 8 8 VAL H H 1 8.251 0.020 . 1 . . . . 8 VAL H . 15934 1 12 . 1 1 8 8 VAL N N 15 125.658 0.3 . 1 . . . . 8 VAL N . 15934 1 13 . 1 1 9 9 TYR H H 1 8.429 0.020 . 1 . . . . 9 TYR H . 15934 1 14 . 1 1 9 9 TYR N N 15 125.264 0.3 . 1 . . . . 9 TYR N . 15934 1 15 . 1 1 10 10 GLU H H 1 8.560 0.020 . 1 . . . . 10 GLU H . 15934 1 16 . 1 1 10 10 GLU N N 15 122.963 0.3 . 1 . . . . 10 GLU N . 15934 1 17 . 1 1 11 11 HIS H H 1 8.643 0.020 . 1 . . . . 11 HIS H . 15934 1 18 . 1 1 11 11 HIS N N 15 120.686 0.3 . 1 . . . . 11 HIS N . 15934 1 19 . 1 1 12 12 VAL H H 1 8.281 0.020 . 1 . . . . 12 VAL H . 15934 1 20 . 1 1 12 12 VAL N N 15 121.435 0.3 . 1 . . . . 12 VAL N . 15934 1 21 . 1 1 13 13 ASN H H 1 8.614 0.020 . 1 . . . . 13 ASN H . 15934 1 22 . 1 1 13 13 ASN N N 15 122.967 0.3 . 1 . . . . 13 ASN N . 15934 1 23 . 1 1 14 14 PHE H H 1 8.464 0.020 . 1 . . . . 14 PHE H . 15934 1 24 . 1 1 14 14 PHE N N 15 122.235 0.3 . 1 . . . . 14 PHE N . 15934 1 25 . 1 1 15 15 GLY H H 1 8.594 0.020 . 1 . . . . 15 GLY H . 15934 1 26 . 1 1 15 15 GLY N N 15 111.098 0.3 . 1 . . . . 15 GLY N . 15934 1 27 . 1 1 16 16 GLY H H 1 8.212 0.020 . 1 . . . . 16 GLY H . 15934 1 28 . 1 1 16 16 GLY N N 15 109.577 0.3 . 1 . . . . 16 GLY N . 15934 1 29 . 1 1 17 17 LYS H H 1 8.400 0.020 . 1 . . . . 17 LYS H . 15934 1 30 . 1 1 17 17 LYS N N 15 121.630 0.3 . 1 . . . . 17 LYS N . 15934 1 31 . 1 1 18 18 SER H H 1 8.501 0.020 . 1 . . . . 18 SER H . 15934 1 32 . 1 1 18 18 SER N N 15 117.707 0.3 . 1 . . . . 18 SER N . 15934 1 33 . 1 1 19 19 PHE H H 1 8.460 0.020 . 1 . . . . 19 PHE H . 15934 1 34 . 1 1 19 19 PHE N N 15 122.960 0.3 . 1 . . . . 19 PHE N . 15934 1 35 . 1 1 20 20 ASP H H 1 8.483 0.020 . 1 . . . . 20 ASP H . 15934 1 36 . 1 1 20 20 ASP N N 15 122.497 0.3 . 1 . . . . 20 ASP N . 15934 1 37 . 1 1 21 21 ALA H H 1 8.393 0.020 . 1 . . . . 21 ALA H . 15934 1 38 . 1 1 21 21 ALA N N 15 125.243 0.3 . 1 . . . . 21 ALA N . 15934 1 39 . 1 1 22 22 THR H H 1 8.327 0.020 . 1 . . . . 22 THR H . 15934 1 40 . 1 1 22 22 THR N N 15 112.584 0.3 . 1 . . . . 22 THR N . 15934 1 41 . 1 1 23 23 SER H H 1 8.373 0.020 . 1 . . . . 23 SER H . 15934 1 42 . 1 1 23 23 SER N N 15 117.934 0.3 . 1 . . . . 23 SER N . 15934 1 43 . 1 1 24 24 ASP H H 1 8.597 0.020 . 1 . . . . 24 ASP H . 15934 1 44 . 1 1 24 24 ASP N N 15 123.140 0.3 . 1 . . . . 24 ASP N . 15934 1 45 . 1 1 25 25 GLN H H 1 8.384 0.020 . 1 . . . . 25 GLN H . 15934 1 46 . 1 1 25 25 GLN N N 15 121.083 0.3 . 1 . . . . 25 GLN N . 15934 1 47 . 1 1 27 27 GLY H H 1 8.673 0.020 . 1 . . . . 27 GLY H . 15934 1 48 . 1 1 27 27 GLY N N 15 110.454 0.3 . 1 . . . . 27 GLY N . 15934 1 49 . 1 1 28 28 ALA H H 1 8.344 0.020 . 1 . . . . 28 ALA H . 15934 1 50 . 1 1 28 28 ALA N N 15 124.330 0.3 . 1 . . . . 28 ALA N . 15934 1 51 . 1 1 29 29 GLY H H 1 8.585 0.020 . 1 . . . . 29 GLY H . 15934 1 52 . 1 1 29 29 GLY N N 15 108.876 0.3 . 1 . . . . 29 GLY N . 15934 1 53 . 1 1 30 30 ASP H H 1 8.413 0.020 . 1 . . . . 30 ASP H . 15934 1 54 . 1 1 30 30 ASP N N 15 121.007 0.3 . 1 . . . . 30 ASP N . 15934 1 55 . 1 1 31 31 ASN H H 1 8.637 0.020 . 1 . . . . 31 ASN H . 15934 1 56 . 1 1 31 31 ASN N N 15 119.537 0.3 . 1 . . . . 31 ASN N . 15934 1 57 . 1 1 32 32 LEU H H 1 8.425 0.020 . 1 . . . . 32 LEU H . 15934 1 58 . 1 1 32 32 LEU N N 15 122.786 0.3 . 1 . . . . 32 LEU N . 15934 1 59 . 1 1 33 33 ASN H H 1 8.547 0.020 . 1 . . . . 33 ASN H . 15934 1 60 . 1 1 33 33 ASN N N 15 119.282 0.3 . 1 . . . . 33 ASN N . 15934 1 61 . 1 1 34 34 ASP H H 1 8.457 0.020 . 1 . . . . 34 ASP H . 15934 1 62 . 1 1 34 34 ASP N N 15 121.519 0.3 . 1 . . . . 34 ASP N . 15934 1 63 . 1 1 35 35 LYS H H 1 8.381 0.020 . 1 . . . . 35 LYS H . 15934 1 64 . 1 1 35 35 LYS N N 15 121.746 0.3 . 1 . . . . 35 LYS N . 15934 1 65 . 1 1 36 36 ILE H H 1 8.312 0.020 . 1 . . . . 36 ILE H . 15934 1 66 . 1 1 36 36 ILE N N 15 122.386 0.3 . 1 . . . . 36 ILE N . 15934 1 67 . 1 1 37 37 SER H H 1 8.502 0.020 . 1 . . . . 37 SER H . 15934 1 68 . 1 1 37 37 SER N N 15 120.282 0.3 . 1 . . . . 37 SER N . 15934 1 69 . 1 1 38 38 SER H H 1 8.504 0.020 . 1 . . . . 38 SER H . 15934 1 70 . 1 1 38 38 SER N N 15 118.990 0.3 . 1 . . . . 38 SER N . 15934 1 71 . 1 1 39 39 ILE H H 1 8.256 0.020 . 1 . . . . 39 ILE H . 15934 1 72 . 1 1 39 39 ILE N N 15 122.729 0.3 . 1 . . . . 39 ILE N . 15934 1 73 . 1 1 40 40 LYS H H 1 8.494 0.020 . 1 . . . . 40 LYS H . 15934 1 74 . 1 1 40 40 LYS N N 15 126.300 0.3 . 1 . . . . 40 LYS N . 15934 1 75 . 1 1 41 41 VAL H H 1 8.257 0.020 . 1 . . . . 41 VAL H . 15934 1 76 . 1 1 41 41 VAL N N 15 122.400 0.3 . 1 . . . . 41 VAL N . 15934 1 77 . 1 1 42 42 LYS H H 1 8.556 0.020 . 1 . . . . 42 LYS H . 15934 1 78 . 1 1 42 42 LYS N N 15 125.959 0.3 . 1 . . . . 42 LYS N . 15934 1 79 . 1 1 43 43 SER H H 1 8.495 0.020 . 1 . . . . 43 SER H . 15934 1 80 . 1 1 43 43 SER N N 15 117.990 0.3 . 1 . . . . 43 SER N . 15934 1 81 . 1 1 44 44 GLY H H 1 8.591 0.020 . 1 . . . . 44 GLY H . 15934 1 82 . 1 1 44 44 GLY N N 15 111.713 0.3 . 1 . . . . 44 GLY N . 15934 1 83 . 1 1 45 45 THR H H 1 8.162 0.020 . 1 . . . . 45 THR H . 15934 1 84 . 1 1 45 45 THR N N 15 113.974 0.3 . 1 . . . . 45 THR N . 15934 1 85 . 1 1 46 46 TRP H H 1 8.284 0.020 . 1 . . . . 46 TRP H . 15934 1 86 . 1 1 46 46 TRP N N 15 124.027 0.3 . 1 . . . . 46 TRP N . 15934 1 87 . 1 1 47 47 ARG H H 1 8.134 0.020 . 1 . . . . 47 ARG H . 15934 1 88 . 1 1 47 47 ARG N N 15 122.853 0.3 . 1 . . . . 47 ARG N . 15934 1 89 . 1 1 48 48 PHE H H 1 8.167 0.020 . 1 . . . . 48 PHE H . 15934 1 90 . 1 1 48 48 PHE N N 15 121.423 0.3 . 1 . . . . 48 PHE N . 15934 1 91 . 1 1 49 49 TYR H H 1 8.106 0.020 . 1 . . . . 49 TYR H . 15934 1 92 . 1 1 49 49 TYR N N 15 121.467 0.3 . 1 . . . . 49 TYR N . 15934 1 93 . 1 1 50 50 GLU H H 1 8.374 0.020 . 1 . . . . 50 GLU H . 15934 1 94 . 1 1 50 50 GLU N N 15 122.778 0.3 . 1 . . . . 50 GLU N . 15934 1 95 . 1 1 51 51 TYR H H 1 8.223 0.020 . 1 . . . . 51 TYR H . 15934 1 96 . 1 1 51 51 TYR N N 15 121.416 0.3 . 1 . . . . 51 TYR N . 15934 1 97 . 1 1 52 52 ILE H H 1 8.120 0.020 . 1 . . . . 52 ILE H . 15934 1 98 . 1 1 52 52 ILE N N 15 122.764 0.3 . 1 . . . . 52 ILE N . 15934 1 99 . 1 1 53 53 ASN H H 1 8.434 0.020 . 1 . . . . 53 ASN H . 15934 1 100 . 1 1 53 53 ASN N N 15 123.062 0.3 . 1 . . . . 53 ASN N . 15934 1 101 . 1 1 54 54 TYR H H 1 8.347 0.020 . 1 . . . . 54 TYR H . 15934 1 102 . 1 1 54 54 TYR N N 15 122.360 0.3 . 1 . . . . 54 TYR N . 15934 1 103 . 1 1 55 55 GLY H H 1 8.513 0.020 . 1 . . . . 55 GLY H . 15934 1 104 . 1 1 55 55 GLY N N 15 110.930 0.3 . 1 . . . . 55 GLY N . 15934 1 105 . 1 1 56 56 GLY H H 1 8.135 0.020 . 1 . . . . 56 GLY H . 15934 1 106 . 1 1 56 56 GLY N N 15 109.252 0.3 . 1 . . . . 56 GLY N . 15934 1 107 . 1 1 57 57 ARG H H 1 8.288 0.020 . 1 . . . . 57 ARG H . 15934 1 108 . 1 1 57 57 ARG N N 15 121.196 0.3 . 1 . . . . 57 ARG N . 15934 1 109 . 1 1 58 58 TYR H H 1 8.317 0.020 . 1 . . . . 58 TYR H . 15934 1 110 . 1 1 58 58 TYR N N 15 121.281 0.3 . 1 . . . . 58 TYR N . 15934 1 111 . 1 1 59 59 TRP H H 1 8.061 0.020 . 1 . . . . 59 TRP H . 15934 1 112 . 1 1 59 59 TRP N N 15 122.011 0.3 . 1 . . . . 59 TRP N . 15934 1 113 . 1 1 60 60 ASP H H 1 8.344 0.020 . 1 . . . . 60 ASP H . 15934 1 114 . 1 1 60 60 ASP N N 15 122.044 0.3 . 1 . . . . 60 ASP N . 15934 1 115 . 1 1 61 61 LEU H H 1 8.151 0.020 . 1 . . . . 61 LEU H . 15934 1 116 . 1 1 61 61 LEU N N 15 122.294 0.3 . 1 . . . . 61 LEU N . 15934 1 117 . 1 1 62 62 GLY H H 1 8.525 0.020 . 1 . . . . 62 GLY H . 15934 1 118 . 1 1 62 62 GLY N N 15 110.033 0.3 . 1 . . . . 62 GLY N . 15934 1 119 . 1 1 64 64 GLY H H 1 8.633 0.020 . 1 . . . . 64 GLY H . 15934 1 120 . 1 1 64 64 GLY N N 15 110.231 0.3 . 1 . . . . 64 GLY N . 15934 1 121 . 1 1 65 65 GLU H H 1 8.331 0.020 . 1 . . . . 65 GLU H . 15934 1 122 . 1 1 65 65 GLU N N 15 121.178 0.3 . 1 . . . . 65 GLU N . 15934 1 123 . 1 1 66 66 TYR H H 1 8.401 0.020 . 1 . . . . 66 TYR H . 15934 1 124 . 1 1 66 66 TYR N N 15 121.150 0.3 . 1 . . . . 66 TYR N . 15934 1 125 . 1 1 67 67 SER H H 1 8.392 0.020 . 1 . . . . 67 SER H . 15934 1 126 . 1 1 67 67 SER N N 15 117.745 0.3 . 1 . . . . 67 SER N . 15934 1 127 . 1 1 68 68 SER H H 1 8.554 0.020 . 1 . . . . 68 SER H . 15934 1 128 . 1 1 68 68 SER N N 15 118.999 0.3 . 1 . . . . 68 SER N . 15934 1 129 . 1 1 69 69 VAL H H 1 8.267 0.020 . 1 . . . . 69 VAL H . 15934 1 130 . 1 1 69 69 VAL N N 15 121.528 0.3 . 1 . . . . 69 VAL N . 15934 1 131 . 1 1 70 70 GLU H H 1 8.569 0.020 . 1 . . . . 70 GLU H . 15934 1 132 . 1 1 70 70 GLU N N 15 124.183 0.3 . 1 . . . . 70 GLU N . 15934 1 133 . 1 1 71 71 SER H H 1 8.402 0.020 . 1 . . . . 71 SER H . 15934 1 134 . 1 1 71 71 SER N N 15 117.236 0.3 . 1 . . . . 71 SER N . 15934 1 135 . 1 1 72 72 ALA H H 1 8.470 0.020 . 1 . . . . 72 ALA H . 15934 1 136 . 1 1 72 72 ALA N N 15 126.265 0.3 . 1 . . . . 72 ALA N . 15934 1 137 . 1 1 73 73 GLY H H 1 8.453 0.020 . 1 . . . . 73 GLY H . 15934 1 138 . 1 1 73 73 GLY N N 15 108.748 0.3 . 1 . . . . 73 GLY N . 15934 1 139 . 1 1 74 74 ILE H H 1 8.164 0.020 . 1 . . . . 74 ILE H . 15934 1 140 . 1 1 74 74 ILE N N 15 121.924 0.3 . 1 . . . . 74 ILE N . 15934 1 141 . 1 1 76 76 ASP H H 1 8.596 0.020 . 1 . . . . 76 ASP H . 15934 1 142 . 1 1 76 76 ASP N N 15 121.734 0.3 . 1 . . . . 76 ASP N . 15934 1 143 . 1 1 77 77 ASN H H 1 8.553 0.020 . 1 . . . . 77 ASN H . 15934 1 144 . 1 1 77 77 ASN N N 15 119.917 0.3 . 1 . . . . 77 ASN N . 15934 1 145 . 1 1 78 78 SER H H 1 8.494 0.020 . 1 . . . . 78 SER H . 15934 1 146 . 1 1 78 78 SER N N 15 116.632 0.3 . 1 . . . . 78 SER N . 15934 1 147 . 1 1 79 79 ILE H H 1 8.263 0.020 . 1 . . . . 79 ILE H . 15934 1 148 . 1 1 79 79 ILE N N 15 122.475 0.3 . 1 . . . . 79 ILE N . 15934 1 149 . 1 1 80 80 SER H H 1 8.481 0.020 . 1 . . . . 80 SER H . 15934 1 150 . 1 1 80 80 SER N N 15 119.894 0.3 . 1 . . . . 80 SER N . 15934 1 151 . 1 1 81 81 SER H H 1 8.435 0.020 . 1 . . . . 81 SER H . 15934 1 152 . 1 1 81 81 SER N N 15 118.641 0.3 . 1 . . . . 81 SER N . 15934 1 153 . 1 1 82 82 PHE H H 1 8.370 0.020 . 1 . . . . 82 PHE H . 15934 1 154 . 1 1 82 82 PHE N N 15 122.569 0.3 . 1 . . . . 82 PHE N . 15934 1 155 . 1 1 83 83 ARG H H 1 8.341 0.020 . 1 . . . . 83 ARG H . 15934 1 156 . 1 1 83 83 ARG N N 15 122.915 0.3 . 1 . . . . 83 ARG N . 15934 1 157 . 1 1 84 84 GLN H H 1 8.536 0.020 . 1 . . . . 84 GLN H . 15934 1 158 . 1 1 84 84 GLN N N 15 123.175 0.3 . 1 . . . . 84 GLN N . 15934 1 159 . 1 1 85 85 ILE H H 1 8.032 0.020 . 1 . . . . 85 ILE H . 15934 1 160 . 1 1 85 85 ILE N N 15 127.408 0.3 . 1 . . . . 85 ILE N . 15934 1 stop_ save_