################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11412 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11412 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 $AMBER . . 11412 1 2 $xwinnmr . . 11412 1 3 $NMRPipe . . 11412 1 4 $NMRView . . 11412 1 5 $Kujira . . 11412 1 6 $CYANA . . 11412 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 8 8 ASN H H 1 8.221 0.030 . 1 . . . . 8 ASN H . 11412 1 2 . 1 1 8 8 ASN N N 15 118.814 0.300 . 1 . . . . 8 ASN N . 11412 1 3 . 1 1 9 9 ARG H H 1 8.252 0.030 . 1 . . . . 9 ARG H . 11412 1 4 . 1 1 9 9 ARG N N 15 121.228 0.300 . 1 . . . . 9 ARG N . 11412 1 5 . 1 1 10 10 ALA H H 1 8.132 0.030 . 1 . . . . 10 ALA H . 11412 1 6 . 1 1 10 10 ALA N N 15 123.809 0.300 . 1 . . . . 10 ALA N . 11412 1 7 . 1 1 11 11 ASN H H 1 8.297 0.030 . 1 . . . . 11 ASN H . 11412 1 8 . 1 1 11 11 ASN N N 15 118.438 0.300 . 1 . . . . 11 ASN N . 11412 1 9 . 1 1 13 13 ASP H H 1 8.380 0.030 . 1 . . . . 13 ASP H . 11412 1 10 . 1 1 13 13 ASP N N 15 122.522 0.300 . 1 . . . . 13 ASP N . 11412 1 11 . 1 1 18 18 LEU H H 1 9.293 0.030 . 1 . . . . 18 LEU H . 11412 1 12 . 1 1 18 18 LEU N N 15 128.294 0.300 . 1 . . . . 18 LEU N . 11412 1 13 . 1 1 19 19 GLY H H 1 9.063 0.030 . 1 . . . . 19 GLY H . 11412 1 14 . 1 1 19 19 GLY N N 15 109.204 0.300 . 1 . . . . 19 GLY N . 11412 1 15 . 1 1 21 21 PHE H H 1 9.301 0.030 . 1 . . . . 21 PHE H . 11412 1 16 . 1 1 21 21 PHE N N 15 122.283 0.300 . 1 . . . . 21 PHE N . 11412 1 17 . 1 1 22 22 GLY H H 1 8.627 0.030 . 1 . . . . 22 GLY H . 11412 1 18 . 1 1 22 22 GLY N N 15 108.795 0.300 . 1 . . . . 22 GLY N . 11412 1 19 . 1 1 23 23 LEU H H 1 7.869 0.030 . 1 . . . . 23 LEU H . 11412 1 20 . 1 1 23 23 LEU N N 15 116.375 0.300 . 1 . . . . 23 LEU N . 11412 1 21 . 1 1 24 24 SER H H 1 9.341 0.030 . 1 . . . . 24 SER H . 11412 1 22 . 1 1 24 24 SER N N 15 115.235 0.300 . 1 . . . . 24 SER N . 11412 1 23 . 1 1 25 25 LEU H H 1 8.859 0.030 . 1 . . . . 25 LEU H . 11412 1 24 . 1 1 25 25 LEU N N 15 125.170 0.300 . 1 . . . . 25 LEU N . 11412 1 25 . 1 1 26 26 TYR H H 1 7.720 0.030 . 1 . . . . 26 TYR H . 11412 1 26 . 1 1 26 26 TYR N N 15 114.789 0.300 . 1 . . . . 26 TYR N . 11412 1 27 . 1 1 27 27 THR H H 1 7.076 0.030 . 1 . . . . 27 THR H . 11412 1 28 . 1 1 27 27 THR N N 15 119.514 0.300 . 1 . . . . 27 THR N . 11412 1 29 . 1 1 28 28 THR H H 1 9.216 0.030 . 1 . . . . 28 THR H . 11412 1 30 . 1 1 28 28 THR N N 15 119.992 0.300 . 1 . . . . 28 THR N . 11412 1 31 . 1 1 29 29 GLU H H 1 9.480 0.030 . 1 . . . . 29 GLU H . 11412 1 32 . 1 1 29 29 GLU N N 15 121.129 0.300 . 1 . . . . 29 GLU N . 11412 1 33 . 1 1 30 30 ARG H H 1 8.156 0.030 . 1 . . . . 30 ARG H . 11412 1 34 . 1 1 30 30 ARG N N 15 119.441 0.300 . 1 . . . . 30 ARG N . 11412 1 35 . 1 1 31 31 ASP H H 1 7.473 0.030 . 1 . . . . 31 ASP H . 11412 1 36 . 1 1 31 31 ASP N N 15 119.569 0.300 . 1 . . . . 31 ASP N . 11412 1 37 . 1 1 32 32 LEU H H 1 7.691 0.030 . 1 . . . . 32 LEU H . 11412 1 38 . 1 1 32 32 LEU N N 15 117.331 0.300 . 1 . . . . 32 LEU N . 11412 1 39 . 1 1 33 33 ARG H H 1 8.708 0.030 . 1 . . . . 33 ARG H . 11412 1 40 . 1 1 33 33 ARG N N 15 120.056 0.300 . 1 . . . . 33 ARG N . 11412 1 41 . 1 1 34 34 GLU H H 1 8.131 0.030 . 1 . . . . 34 GLU H . 11412 1 42 . 1 1 34 34 GLU N N 15 119.796 0.300 . 1 . . . . 34 GLU N . 11412 1 43 . 1 1 35 35 VAL H H 1 7.515 0.030 . 1 . . . . 35 VAL H . 11412 1 44 . 1 1 35 35 VAL N N 15 116.599 0.300 . 1 . . . . 35 VAL N . 11412 1 45 . 1 1 36 36 PHE H H 1 8.451 0.030 . 1 . . . . 36 PHE H . 11412 1 46 . 1 1 36 36 PHE N N 15 114.439 0.300 . 1 . . . . 36 PHE N . 11412 1 47 . 1 1 37 37 SER H H 1 8.393 0.030 . 1 . . . . 37 SER H . 11412 1 48 . 1 1 37 37 SER N N 15 115.078 0.300 . 1 . . . . 37 SER N . 11412 1 49 . 1 1 38 38 LYS H H 1 6.900 0.030 . 1 . . . . 38 LYS H . 11412 1 50 . 1 1 38 38 LYS N N 15 119.243 0.300 . 1 . . . . 38 LYS N . 11412 1 51 . 1 1 39 39 TYR H H 1 7.599 0.030 . 1 . . . . 39 TYR H . 11412 1 52 . 1 1 39 39 TYR N N 15 116.375 0.300 . 1 . . . . 39 TYR N . 11412 1 53 . 1 1 40 40 GLY H H 1 7.310 0.030 . 1 . . . . 40 GLY H . 11412 1 54 . 1 1 40 40 GLY N N 15 106.406 0.300 . 1 . . . . 40 GLY N . 11412 1 55 . 1 1 42 42 ILE H H 1 8.465 0.030 . 1 . . . . 42 ILE H . 11412 1 56 . 1 1 42 42 ILE N N 15 124.051 0.300 . 1 . . . . 42 ILE N . 11412 1 57 . 1 1 43 43 ALA H H 1 9.121 0.030 . 1 . . . . 43 ALA H . 11412 1 58 . 1 1 43 43 ALA N N 15 131.138 0.300 . 1 . . . . 43 ALA N . 11412 1 59 . 1 1 44 44 ASP H H 1 7.604 0.030 . 1 . . . . 44 ASP H . 11412 1 60 . 1 1 44 44 ASP N N 15 114.551 0.300 . 1 . . . . 44 ASP N . 11412 1 61 . 1 1 45 45 VAL H H 1 8.194 0.030 . 1 . . . . 45 VAL H . 11412 1 62 . 1 1 45 45 VAL N N 15 120.907 0.300 . 1 . . . . 45 VAL N . 11412 1 63 . 1 1 46 46 SER H H 1 9.041 0.030 . 1 . . . . 46 SER H . 11412 1 64 . 1 1 46 46 SER N N 15 121.272 0.300 . 1 . . . . 46 SER N . 11412 1 65 . 1 1 47 47 ILE H H 1 8.890 0.030 . 1 . . . . 47 ILE H . 11412 1 66 . 1 1 47 47 ILE N N 15 127.941 0.300 . 1 . . . . 47 ILE N . 11412 1 67 . 1 1 48 48 VAL H H 1 7.440 0.030 . 1 . . . . 48 VAL H . 11412 1 68 . 1 1 48 48 VAL N N 15 127.123 0.300 . 1 . . . . 48 VAL N . 11412 1 69 . 1 1 49 49 TYR H H 1 8.439 0.030 . 1 . . . . 49 TYR H . 11412 1 70 . 1 1 49 49 TYR N N 15 125.464 0.300 . 1 . . . . 49 TYR N . 11412 1 71 . 1 1 50 50 ASP H H 1 8.926 0.030 . 1 . . . . 50 ASP H . 11412 1 72 . 1 1 50 50 ASP N N 15 123.191 0.300 . 1 . . . . 50 ASP N . 11412 1 73 . 1 1 51 51 GLN H H 1 9.071 0.030 . 1 . . . . 51 GLN H . 11412 1 74 . 1 1 51 51 GLN N N 15 126.213 0.300 . 1 . . . . 51 GLN N . 11412 1 75 . 1 1 52 52 GLN H H 1 8.514 0.030 . 1 . . . . 52 GLN H . 11412 1 76 . 1 1 52 52 GLN N N 15 116.956 0.300 . 1 . . . . 52 GLN N . 11412 1 77 . 1 1 53 53 SER H H 1 8.384 0.030 . 1 . . . . 53 SER H . 11412 1 78 . 1 1 53 53 SER N N 15 113.674 0.300 . 1 . . . . 53 SER N . 11412 1 79 . 1 1 54 54 ARG H H 1 8.007 0.030 . 1 . . . . 54 ARG H . 11412 1 80 . 1 1 54 54 ARG N N 15 116.821 0.300 . 1 . . . . 54 ARG N . 11412 1 81 . 1 1 55 55 ARG H H 1 7.739 0.030 . 1 . . . . 55 ARG H . 11412 1 82 . 1 1 55 55 ARG N N 15 117.986 0.300 . 1 . . . . 55 ARG N . 11412 1 83 . 1 1 56 56 SER H H 1 8.824 0.030 . 1 . . . . 56 SER H . 11412 1 84 . 1 1 56 56 SER N N 15 117.042 0.300 . 1 . . . . 56 SER N . 11412 1 85 . 1 1 57 57 ARG H H 1 8.916 0.030 . 1 . . . . 57 ARG H . 11412 1 86 . 1 1 57 57 ARG N N 15 122.260 0.300 . 1 . . . . 57 ARG N . 11412 1 87 . 1 1 58 58 GLY H H 1 9.171 0.030 . 1 . . . . 58 GLY H . 11412 1 88 . 1 1 58 58 GLY N N 15 107.770 0.300 . 1 . . . . 58 GLY N . 11412 1 89 . 1 1 59 59 PHE H H 1 6.896 0.030 . 1 . . . . 59 PHE H . 11412 1 90 . 1 1 59 59 PHE N N 15 112.028 0.300 . 1 . . . . 59 PHE N . 11412 1 91 . 1 1 60 60 ALA H H 1 8.324 0.030 . 1 . . . . 60 ALA H . 11412 1 92 . 1 1 60 60 ALA N N 15 119.687 0.300 . 1 . . . . 60 ALA N . 11412 1 93 . 1 1 61 61 PHE H H 1 8.235 0.030 . 1 . . . . 61 PHE H . 11412 1 94 . 1 1 61 61 PHE N N 15 114.845 0.300 . 1 . . . . 61 PHE N . 11412 1 95 . 1 1 62 62 VAL H H 1 9.060 0.030 . 1 . . . . 62 VAL H . 11412 1 96 . 1 1 62 62 VAL N N 15 123.527 0.300 . 1 . . . . 62 VAL N . 11412 1 97 . 1 1 63 63 TYR H H 1 8.859 0.030 . 1 . . . . 63 TYR H . 11412 1 98 . 1 1 63 63 TYR N N 15 125.170 0.300 . 1 . . . . 63 TYR N . 11412 1 99 . 1 1 64 64 PHE H H 1 9.006 0.030 . 1 . . . . 64 PHE H . 11412 1 100 . 1 1 64 64 PHE N N 15 124.406 0.300 . 1 . . . . 64 PHE N . 11412 1 101 . 1 1 65 65 GLU H H 1 7.973 0.030 . 1 . . . . 65 GLU H . 11412 1 102 . 1 1 65 65 GLU N N 15 118.042 0.300 . 1 . . . . 65 GLU N . 11412 1 103 . 1 1 66 66 ASN H H 1 9.057 0.030 . 1 . . . . 66 ASN H . 11412 1 104 . 1 1 66 66 ASN N N 15 116.021 0.300 . 1 . . . . 66 ASN N . 11412 1 105 . 1 1 67 67 VAL H H 1 8.869 0.030 . 1 . . . . 67 VAL H . 11412 1 106 . 1 1 67 67 VAL N N 15 126.028 0.300 . 1 . . . . 67 VAL N . 11412 1 107 . 1 1 68 68 ASP H H 1 8.390 0.030 . 1 . . . . 68 ASP H . 11412 1 108 . 1 1 68 68 ASP N N 15 121.184 0.300 . 1 . . . . 68 ASP N . 11412 1 109 . 1 1 69 69 ASP H H 1 7.305 0.030 . 1 . . . . 69 ASP H . 11412 1 110 . 1 1 69 69 ASP N N 15 122.175 0.300 . 1 . . . . 69 ASP N . 11412 1 111 . 1 1 70 70 ALA H H 1 6.917 0.030 . 1 . . . . 70 ALA H . 11412 1 112 . 1 1 70 70 ALA N N 15 121.311 0.300 . 1 . . . . 70 ALA N . 11412 1 113 . 1 1 71 71 LYS H H 1 8.052 0.030 . 1 . . . . 71 LYS H . 11412 1 114 . 1 1 71 71 LYS N N 15 116.403 0.300 . 1 . . . . 71 LYS N . 11412 1 115 . 1 1 72 72 GLU H H 1 7.289 0.030 . 1 . . . . 72 GLU H . 11412 1 116 . 1 1 72 72 GLU N N 15 119.984 0.300 . 1 . . . . 72 GLU N . 11412 1 117 . 1 1 73 73 ALA H H 1 7.942 0.030 . 1 . . . . 73 ALA H . 11412 1 118 . 1 1 73 73 ALA N N 15 120.413 0.300 . 1 . . . . 73 ALA N . 11412 1 119 . 1 1 74 74 LYS H H 1 8.085 0.030 . 1 . . . . 74 LYS H . 11412 1 120 . 1 1 74 74 LYS N N 15 117.499 0.300 . 1 . . . . 74 LYS N . 11412 1 121 . 1 1 75 75 GLU H H 1 7.403 0.030 . 1 . . . . 75 GLU H . 11412 1 122 . 1 1 75 75 GLU N N 15 115.351 0.300 . 1 . . . . 75 GLU N . 11412 1 123 . 1 1 76 76 ARG H H 1 8.126 0.030 . 1 . . . . 76 ARG H . 11412 1 124 . 1 1 76 76 ARG N N 15 115.362 0.300 . 1 . . . . 76 ARG N . 11412 1 125 . 1 1 77 77 ALA H H 1 8.734 0.030 . 1 . . . . 77 ALA H . 11412 1 126 . 1 1 77 77 ALA N N 15 119.464 0.300 . 1 . . . . 77 ALA N . 11412 1 127 . 1 1 78 78 ASN H H 1 6.861 0.030 . 1 . . . . 78 ASN H . 11412 1 128 . 1 1 78 78 ASN N N 15 113.520 0.300 . 1 . . . . 78 ASN N . 11412 1 129 . 1 1 79 79 GLY H H 1 8.546 0.030 . 1 . . . . 79 GLY H . 11412 1 130 . 1 1 79 79 GLY N N 15 116.942 0.300 . 1 . . . . 79 GLY N . 11412 1 131 . 1 1 80 80 MET H H 1 7.852 0.030 . 1 . . . . 80 MET H . 11412 1 132 . 1 1 80 80 MET N N 15 120.092 0.300 . 1 . . . . 80 MET N . 11412 1 133 . 1 1 81 81 GLU H H 1 8.346 0.030 . 1 . . . . 81 GLU H . 11412 1 134 . 1 1 81 81 GLU N N 15 121.448 0.300 . 1 . . . . 81 GLU N . 11412 1 135 . 1 1 82 82 LEU H H 1 9.138 0.030 . 1 . . . . 82 LEU H . 11412 1 136 . 1 1 82 82 LEU N N 15 128.114 0.300 . 1 . . . . 82 LEU N . 11412 1 137 . 1 1 83 83 ASP H H 1 9.623 0.030 . 1 . . . . 83 ASP H . 11412 1 138 . 1 1 83 83 ASP N N 15 130.028 0.300 . 1 . . . . 83 ASP N . 11412 1 139 . 1 1 84 84 GLY H H 1 8.632 0.030 . 1 . . . . 84 GLY H . 11412 1 140 . 1 1 84 84 GLY N N 15 102.083 0.300 . 1 . . . . 84 GLY N . 11412 1 141 . 1 1 85 85 ARG H H 1 7.501 0.030 . 1 . . . . 85 ARG H . 11412 1 142 . 1 1 85 85 ARG N N 15 119.520 0.300 . 1 . . . . 85 ARG N . 11412 1 143 . 1 1 86 86 ARG H H 1 8.492 0.030 . 1 . . . . 86 ARG H . 11412 1 144 . 1 1 86 86 ARG N N 15 121.280 0.300 . 1 . . . . 86 ARG N . 11412 1 145 . 1 1 87 87 ILE H H 1 8.403 0.030 . 1 . . . . 87 ILE H . 11412 1 146 . 1 1 87 87 ILE N N 15 122.350 0.300 . 1 . . . . 87 ILE N . 11412 1 147 . 1 1 88 88 ARG H H 1 8.627 0.030 . 1 . . . . 88 ARG H . 11412 1 148 . 1 1 88 88 ARG N N 15 124.322 0.300 . 1 . . . . 88 ARG N . 11412 1 149 . 1 1 89 89 VAL H H 1 8.611 0.030 . 1 . . . . 89 VAL H . 11412 1 150 . 1 1 89 89 VAL N N 15 125.092 0.300 . 1 . . . . 89 VAL N . 11412 1 151 . 1 1 90 90 ASP H H 1 8.970 0.030 . 1 . . . . 90 ASP H . 11412 1 152 . 1 1 90 90 ASP N N 15 124.674 0.300 . 1 . . . . 90 ASP N . 11412 1 153 . 1 1 91 91 PHE H H 1 8.921 0.030 . 1 . . . . 91 PHE H . 11412 1 154 . 1 1 91 91 PHE N N 15 120.736 0.300 . 1 . . . . 91 PHE N . 11412 1 155 . 1 1 96 96 ARG H H 1 8.189 0.030 . 1 . . . . 96 ARG H . 11412 1 156 . 1 1 96 96 ARG N N 15 122.553 0.300 . 1 . . . . 96 ARG N . 11412 1 stop_ save_