################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' 4 . isotropic 36412 1 2 '3D 1H-15N TOCSY' 4 . isotropic 36412 1 3 '2D 1H-1H NOESY' 3 . isotropic 36412 1 4 '2D 1H-1H TOCSY' 3 . isotropic 36412 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1 1 PCA HA H 1 4.394 0.02 . 1 . . . . A 1 PCA HA . 36412 1 2 . 1 . 1 2 2 GLU H H 1 8.598 0.02 . 1 . . . . A 2 GLU H . 36412 1 3 . 1 . 1 2 2 GLU HA H 1 4.495 0.02 . 1 . . . . A 2 GLU HA . 36412 1 4 . 1 . 1 2 2 GLU N N 15 120.222 0.2 . 1 . . . . A 2 GLU N . 36412 1 5 . 1 . 1 3 3 GLY H H 1 8.736 0.02 . 1 . . . . A 3 GLY H . 36412 1 6 . 1 . 1 3 3 GLY HA2 H 1 4.765 0.02 . 2 . . . . A 3 GLY HA2 . 36412 1 7 . 1 . 1 3 3 GLY HA3 H 1 3.507 0.02 . 2 . . . . A 3 GLY HA3 . 36412 1 8 . 1 . 1 3 3 GLY N N 15 112.643 0.2 . 1 . . . . A 3 GLY N . 36412 1 9 . 1 . 1 4 4 LYS H H 1 8.310 0.02 . 1 . . . . A 4 LYS H . 36412 1 10 . 1 . 1 4 4 LYS HA H 1 5.176 0.02 . 1 . . . . A 4 LYS HA . 36412 1 11 . 1 . 1 4 4 LYS N N 15 118.243 0.2 . 1 . . . . A 4 LYS N . 36412 1 12 . 1 . 1 5 5 CYS H H 1 9.417 0.02 . 1 . . . . A 5 CYS H . 36412 1 13 . 1 . 1 5 5 CYS HA H 1 5.390 0.02 . 1 . . . . A 5 CYS HA . 36412 1 14 . 1 . 1 5 5 CYS N N 15 121.276 0.2 . 1 . . . . A 5 CYS N . 36412 1 15 . 1 . 1 6 6 THR H H 1 9.590 0.02 . 1 . . . . A 6 THR H . 36412 1 16 . 1 . 1 6 6 THR HA H 1 4.810 0.02 . 1 . . . . A 6 THR HA . 36412 1 17 . 1 . 1 6 6 THR N N 15 117.104 0.2 . 1 . . . . A 6 THR N . 36412 1 18 . 1 . 1 7 7 ALA H H 1 9.178 0.02 . 1 . . . . A 7 ALA H . 36412 1 19 . 1 . 1 7 7 ALA HA H 1 4.120 0.02 . 1 . . . . A 7 ALA HA . 36412 1 20 . 1 . 1 7 7 ALA N N 15 123.112 0.2 . 1 . . . . A 7 ALA N . 36412 1 21 . 1 . 1 8 8 LYS H H 1 7.653 0.02 . 1 . . . . A 8 LYS H . 36412 1 22 . 1 . 1 8 8 LYS HA H 1 4.396 0.02 . 1 . . . . A 8 LYS HA . 36412 1 23 . 1 . 1 8 8 LYS N N 15 114.722 0.2 . 1 . . . . A 8 LYS N . 36412 1 24 . 1 . 1 9 9 GLY H H 1 7.850 0.02 . 1 . . . . A 9 GLY H . 36412 1 25 . 1 . 1 9 9 GLY HA2 H 1 4.152 0.02 . 2 . . . . A 9 GLY HA2 . 36412 1 26 . 1 . 1 9 9 GLY HA3 H 1 3.151 0.02 . 2 . . . . A 9 GLY HA3 . 36412 1 27 . 1 . 1 9 9 GLY N N 15 106.108 0.2 . 1 . . . . A 9 GLY N . 36412 1 28 . 1 . 1 10 10 GLU H H 1 7.390 0.02 . 1 . . . . A 10 GLU H . 36412 1 29 . 1 . 1 10 10 GLU HA H 1 4.564 0.02 . 1 . . . . A 10 GLU HA . 36412 1 30 . 1 . 1 10 10 GLU N N 15 118.917 0.2 . 1 . . . . A 10 GLU N . 36412 1 31 . 1 . 1 11 11 CYS H H 1 8.721 0.02 . 1 . . . . A 11 CYS H . 36412 1 32 . 1 . 1 11 11 CYS HA H 1 4.915 0.02 . 1 . . . . A 11 CYS HA . 36412 1 33 . 1 . 1 11 11 CYS N N 15 119.641 0.2 . 1 . . . . A 11 CYS N . 36412 1 34 . 1 . 1 12 12 GLN H H 1 9.038 0.02 . 1 . . . . A 12 GLN H . 36412 1 35 . 1 . 1 12 12 GLN HA H 1 4.958 0.02 . 1 . . . . A 12 GLN HA . 36412 1 36 . 1 . 1 12 12 GLN N N 15 130.051 0.2 . 1 . . . . A 12 GLN N . 36412 1 37 . 1 . 1 13 13 GLU H H 1 9.148 0.02 . 1 . . . . A 13 GLU H . 36412 1 38 . 1 . 1 13 13 GLU HA H 1 4.087 0.02 . 1 . . . . A 13 GLU HA . 36412 1 39 . 1 . 1 13 13 GLU N N 15 130.987 0.2 . 1 . . . . A 13 GLU N . 36412 1 40 . 1 . 1 14 14 ASN H H 1 9.224 0.02 . 1 . . . . A 14 ASN H . 36412 1 41 . 1 . 1 14 14 ASN HA H 1 4.456 0.02 . 1 . . . . A 14 ASN HA . 36412 1 42 . 1 . 1 14 14 ASN N N 15 125.569 0.2 . 1 . . . . A 14 ASN N . 36412 1 43 . 1 . 1 15 15 THR H H 1 8.746 0.02 . 1 . . . . A 15 THR H . 36412 1 44 . 1 . 1 15 15 THR N N 15 112.709 0.2 . 1 . . . . A 15 THR N . 36412 1 45 . 1 . 1 16 16 SER H H 1 8.266 0.02 . 1 . . . . A 16 SER H . 36412 1 46 . 1 . 1 16 16 SER HA H 1 4.424 0.02 . 1 . . . . A 16 SER HA . 36412 1 47 . 1 . 1 16 16 SER N N 15 125.107 0.2 . 1 . . . . A 16 SER N . 36412 1 48 . 1 . 1 17 17 GLY H H 1 7.654 0.02 . 1 . . . . A 17 GLY H . 36412 1 49 . 1 . 1 17 17 GLY HA2 H 1 4.137 0.02 . 2 . . . . A 17 GLY HA2 . 36412 1 50 . 1 . 1 17 17 GLY HA3 H 1 3.824 0.02 . 2 . . . . A 17 GLY HA3 . 36412 1 51 . 1 . 1 17 17 GLY N N 15 110.835 0.2 . 1 . . . . A 17 GLY N . 36412 1 52 . 1 . 1 18 18 VAL H H 1 7.649 0.02 . 1 . . . . A 18 VAL H . 36412 1 53 . 1 . 1 18 18 VAL HA H 1 3.717 0.02 . 1 . . . . A 18 VAL HA . 36412 1 54 . 1 . 1 18 18 VAL N N 15 121.437 0.2 . 1 . . . . A 18 VAL N . 36412 1 55 . 1 . 1 19 19 LYS H H 1 8.499 0.02 . 1 . . . . A 19 LYS H . 36412 1 56 . 1 . 1 19 19 LYS HA H 1 4.411 0.02 . 1 . . . . A 19 LYS HA . 36412 1 57 . 1 . 1 19 19 LYS N N 15 125.643 0.2 . 1 . . . . A 19 LYS N . 36412 1 58 . 1 . 1 20 20 LEU H H 1 8.916 0.02 . 1 . . . . A 20 LEU H . 36412 1 59 . 1 . 1 20 20 LEU HA H 1 4.466 0.02 . 1 . . . . A 20 LEU HA . 36412 1 60 . 1 . 1 20 20 LEU N N 15 124.672 0.2 . 1 . . . . A 20 LEU N . 36412 1 61 . 1 . 1 21 21 PHE H H 1 8.306 0.02 . 1 . . . . A 21 PHE H . 36412 1 62 . 1 . 1 21 21 PHE HA H 1 4.780 0.02 . 1 . . . . A 21 PHE HA . 36412 1 63 . 1 . 1 21 21 PHE N N 15 121.403 0.2 . 1 . . . . A 21 PHE N . 36412 1 64 . 1 . 1 22 22 CYS H H 1 9.068 0.02 . 1 . . . . A 22 CYS H . 36412 1 65 . 1 . 1 22 22 CYS HA H 1 4.783 0.02 . 1 . . . . A 22 CYS HA . 36412 1 66 . 1 . 1 22 22 CYS N N 15 123.632 0.2 . 1 . . . . A 22 CYS N . 36412 1 67 . 1 . 1 23 23 THR H H 1 9.450 0.02 . 1 . . . . A 23 THR H . 36412 1 68 . 1 . 1 23 23 THR HA H 1 4.489 0.02 . 1 . . . . A 23 THR HA . 36412 1 69 . 1 . 1 23 23 THR N N 15 117.271 0.2 . 1 . . . . A 23 THR N . 36412 1 70 . 1 . 1 24 24 SER H H 1 7.658 0.02 . 1 . . . . A 24 SER H . 36412 1 71 . 1 . 1 24 24 SER HA H 1 4.622 0.02 . 1 . . . . A 24 SER HA . 36412 1 72 . 1 . 1 24 24 SER N N 15 115.044 0.2 . 1 . . . . A 24 SER N . 36412 1 73 . 1 . 1 25 25 GLY H H 1 8.842 0.02 . 1 . . . . A 25 GLY H . 36412 1 74 . 1 . 1 25 25 GLY HA2 H 1 3.999 0.02 . 2 . . . . A 25 GLY HA2 . 36412 1 75 . 1 . 1 25 25 GLY HA3 H 1 3.656 0.02 . 2 . . . . A 25 GLY HA3 . 36412 1 76 . 1 . 1 25 25 GLY N N 15 111.878 0.2 . 1 . . . . A 25 GLY N . 36412 1 77 . 1 . 1 26 26 SER H H 1 8.905 0.02 . 1 . . . . A 26 SER H . 36412 1 78 . 1 . 1 26 26 SER HA H 1 4.437 0.02 . 1 . . . . A 26 SER HA . 36412 1 79 . 1 . 1 26 26 SER N N 15 112.164 0.2 . 1 . . . . A 26 SER N . 36412 1 80 . 1 . 1 27 27 CYS H H 1 9.232 0.02 . 1 . . . . A 27 CYS H . 36412 1 81 . 1 . 1 27 27 CYS HA H 1 4.886 0.02 . 1 . . . . A 27 CYS HA . 36412 1 82 . 1 . 1 27 27 CYS N N 15 124.633 0.2 . 1 . . . . A 27 CYS N . 36412 1 83 . 1 . 1 28 28 ALA H H 1 8.412 0.02 . 1 . . . . A 28 ALA H . 36412 1 84 . 1 . 1 28 28 ALA HA H 1 3.979 0.02 . 1 . . . . A 28 ALA HA . 36412 1 85 . 1 . 1 28 28 ALA N N 15 128.418 0.2 . 1 . . . . A 28 ALA N . 36412 1 86 . 1 . 1 29 29 LYS H H 1 8.884 0.02 . 1 . . . . A 29 LYS H . 36412 1 87 . 1 . 1 29 29 LYS HA H 1 4.042 0.02 . 1 . . . . A 29 LYS HA . 36412 1 88 . 1 . 1 29 29 LYS N N 15 116.860 0.2 . 1 . . . . A 29 LYS N . 36412 1 89 . 1 . 1 30 30 LYS H H 1 7.379 0.02 . 1 . . . . A 30 LYS H . 36412 1 90 . 1 . 1 30 30 LYS HA H 1 4.630 0.02 . 1 . . . . A 30 LYS HA . 36412 1 91 . 1 . 1 30 30 LYS N N 15 118.905 0.2 . 1 . . . . A 30 LYS N . 36412 1 92 . 1 . 1 31 31 GLU H H 1 8.150 0.02 . 1 . . . . A 31 GLU H . 36412 1 93 . 1 . 1 31 31 GLU HA H 1 3.446 0.02 . 1 . . . . A 31 GLU HA . 36412 1 94 . 1 . 1 31 31 GLU N N 15 120.279 0.2 . 1 . . . . A 31 GLU N . 36412 1 95 . 1 . 1 32 32 GLY H H 1 9.042 0.02 . 1 . . . . A 32 GLY H . 36412 1 96 . 1 . 1 32 32 GLY HA2 H 1 4.485 0.02 . 2 . . . . A 32 GLY HA2 . 36412 1 97 . 1 . 1 32 32 GLY HA3 H 1 3.622 0.02 . 2 . . . . A 32 GLY HA3 . 36412 1 98 . 1 . 1 32 32 GLY N N 15 113.765 0.2 . 1 . . . . A 32 GLY N . 36412 1 99 . 1 . 1 33 33 GLN H H 1 8.119 0.02 . 1 . . . . A 33 GLN H . 36412 1 100 . 1 . 1 33 33 GLN HA H 1 4.309 0.02 . 1 . . . . A 33 GLN HA . 36412 1 101 . 1 . 1 33 33 GLN N N 15 119.739 0.2 . 1 . . . . A 33 GLN N . 36412 1 102 . 1 . 1 34 34 ALA H H 1 8.491 0.02 . 1 . . . . A 34 ALA H . 36412 1 103 . 1 . 1 34 34 ALA HA H 1 4.630 0.02 . 1 . . . . A 34 ALA HA . 36412 1 104 . 1 . 1 34 34 ALA N N 15 122.268 0.2 . 1 . . . . A 34 ALA N . 36412 1 105 . 1 . 1 35 35 CYS H H 1 8.016 0.02 . 1 . . . . A 35 CYS H . 36412 1 106 . 1 . 1 35 35 CYS HA H 1 4.856 0.02 . 1 . . . . A 35 CYS HA . 36412 1 107 . 1 . 1 35 35 CYS N N 15 115.721 0.2 . 1 . . . . A 35 CYS N . 36412 1 108 . 1 . 1 36 36 THR H H 1 8.536 0.02 . 1 . . . . A 36 THR H . 36412 1 109 . 1 . 1 36 36 THR HA H 1 4.978 0.02 . 1 . . . . A 36 THR HA . 36412 1 110 . 1 . 1 36 36 THR N N 15 113.304 0.2 . 1 . . . . A 36 THR N . 36412 1 111 . 1 . 1 37 37 ARG H H 1 8.727 0.02 . 1 . . . . A 37 ARG H . 36412 1 112 . 1 . 1 37 37 ARG HA H 1 4.161 0.02 . 1 . . . . A 37 ARG HA . 36412 1 113 . 1 . 1 37 37 ARG N N 15 126.348 0.2 . 1 . . . . A 37 ARG N . 36412 1 114 . 1 . 1 38 38 ASN H H 1 8.694 0.02 . 1 . . . . A 38 ASN H . 36412 1 115 . 1 . 1 38 38 ASN HA H 1 4.828 0.02 . 1 . . . . A 38 ASN HA . 36412 1 116 . 1 . 1 38 38 ASN N N 15 126.157 0.2 . 1 . . . . A 38 ASN N . 36412 1 117 . 1 . 1 39 39 GLY H H 1 8.327 0.02 . 1 . . . . A 39 GLY H . 36412 1 118 . 1 . 1 39 39 GLY HA2 H 1 4.167 0.02 . 2 . . . . A 39 GLY HA2 . 36412 1 119 . 1 . 1 39 39 GLY HA3 H 1 3.984 0.02 . 2 . . . . A 39 GLY HA3 . 36412 1 120 . 1 . 1 39 39 GLY N N 15 108.868 0.2 . 1 . . . . A 39 GLY N . 36412 1 121 . 1 . 1 40 40 PRO HA H 1 4.524 0.02 . 1 . . . . A 40 PRO HA . 36412 1 122 . 1 . 1 41 41 GLY H H 1 8.896 0.02 . 1 . . . . A 41 GLY H . 36412 1 123 . 1 . 1 41 41 GLY HA2 H 1 4.052 0.02 . 2 . . . . A 41 GLY HA2 . 36412 1 124 . 1 . 1 41 41 GLY HA3 H 1 3.758 0.02 . 2 . . . . A 41 GLY HA3 . 36412 1 125 . 1 . 1 41 41 GLY N N 15 109.894 0.2 . 1 . . . . A 41 GLY N . 36412 1 126 . 1 . 1 42 42 SER H H 1 7.983 0.02 . 1 . . . . A 42 SER H . 36412 1 127 . 1 . 1 42 42 SER HA H 1 4.458 0.02 . 1 . . . . A 42 SER HA . 36412 1 128 . 1 . 1 42 42 SER N N 15 113.877 0.2 . 1 . . . . A 42 SER N . 36412 1 129 . 1 . 1 43 43 SER H H 1 8.044 0.02 . 1 . . . . A 43 SER H . 36412 1 130 . 1 . 1 43 43 SER HA H 1 4.369 0.02 . 1 . . . . A 43 SER HA . 36412 1 131 . 1 . 1 43 43 SER N N 15 117.361 0.2 . 1 . . . . A 43 SER N . 36412 1 132 . 1 . 1 44 44 ASN H H 1 8.505 0.02 . 1 . . . . A 44 ASN H . 36412 1 133 . 1 . 1 44 44 ASN HA H 1 4.764 0.02 . 1 . . . . A 44 ASN HA . 36412 1 134 . 1 . 1 44 44 ASN N N 15 121.220 0.2 . 1 . . . . A 44 ASN N . 36412 1 135 . 1 . 1 45 45 SER H H 1 8.175 0.02 . 1 . . . . A 45 SER H . 36412 1 136 . 1 . 1 45 45 SER HA H 1 5.305 0.02 . 1 . . . . A 45 SER HA . 36412 1 137 . 1 . 1 45 45 SER N N 15 114.079 0.2 . 1 . . . . A 45 SER N . 36412 1 138 . 1 . 1 46 46 ALA H H 1 8.890 0.02 . 1 . . . . A 46 ALA H . 36412 1 139 . 1 . 1 46 46 ALA HA H 1 5.031 0.02 . 1 . . . . A 46 ALA HA . 36412 1 140 . 1 . 1 46 46 ALA N N 15 123.383 0.2 . 1 . . . . A 46 ALA N . 36412 1 141 . 1 . 1 47 47 SER H H 1 9.123 0.02 . 1 . . . . A 47 SER H . 36412 1 142 . 1 . 1 47 47 SER HA H 1 4.751 0.02 . 1 . . . . A 47 SER HA . 36412 1 143 . 1 . 1 47 47 SER N N 15 115.429 0.2 . 1 . . . . A 47 SER N . 36412 1 144 . 1 . 1 48 48 CYS H H 1 8.198 0.02 . 1 . . . . A 48 CYS H . 36412 1 145 . 1 . 1 48 48 CYS HA H 1 4.694 0.02 . 1 . . . . A 48 CYS HA . 36412 1 146 . 1 . 1 48 48 CYS N N 15 126.321 0.2 . 1 . . . . A 48 CYS N . 36412 1 147 . 1 . 1 49 49 PRO HA H 1 4.270 0.02 . 1 . . . . A 49 PRO HA . 36412 1 148 . 1 . 1 50 50 LYS H H 1 8.277 0.02 . 1 . . . . A 50 LYS H . 36412 1 149 . 1 . 1 50 50 LYS HA H 1 4.199 0.02 . 1 . . . . A 50 LYS HA . 36412 1 150 . 1 . 1 50 50 LYS N N 15 127.956 0.2 . 1 . . . . A 50 LYS N . 36412 1 stop_ save_