################################### # 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 15130 _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-13C HSQC-TOCSY' . . . 15130 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 1 1 ILE HA H 1 4.196 0.02 . 1 . . . . 1 ILE HA . 15130 1 2 . 1 1 1 1 ILE CA C 13 65.733 0.02 . 1 . . . . 1 ILE CA . 15130 1 3 . 1 1 2 2 VAL HA H 1 4.997 0.02 . 1 . . . . 2 VAL HA . 15130 1 4 . 1 1 2 2 VAL CA C 13 60.347 0.02 . 1 . . . . 2 VAL CA . 15130 1 5 . 1 1 3 3 CYS HA H 1 5.070 0.02 . 1 . . . . 3 CYS HA . 15130 1 6 . 1 1 3 3 CYS CA C 13 51.712 0.02 . 1 . . . . 3 CYS CA . 15130 1 7 . 1 1 4 4 HIS HA H 1 5.176 0.02 . 1 . . . . 4 HIS HA . 15130 1 8 . 1 1 4 4 HIS CA C 13 52.996 0.02 . 1 . . . . 4 HIS CA . 15130 1 9 . 1 1 5 5 THR HA H 1 5.193 0.02 . 1 . . . . 5 THR HA . 15130 1 10 . 1 1 5 5 THR CA C 13 58.268 0.02 . 1 . . . . 5 THR CA . 15130 1 11 . 1 1 6 6 THR HA H 1 4.417 0.02 . 1 . . . . 6 THR HA . 15130 1 12 . 1 1 6 6 THR CA C 13 56.186 0.02 . 1 . . . . 6 THR CA . 15130 1 13 . 1 1 7 7 ALA HA H 1 4.339 0.02 . 1 . . . . 7 ALA HA . 15130 1 14 . 1 1 7 7 ALA CA C 13 54.134 0.02 . 1 . . . . 7 ALA CA . 15130 1 15 . 1 1 8 8 THR HA H 1 4.513 0.02 . 1 . . . . 8 THR HA . 15130 1 16 . 1 1 8 8 THR CA C 13 58.982 0.02 . 1 . . . . 8 THR CA . 15130 1 17 . 1 1 9 9 SER HA H 1 4.607 0.02 . 1 . . . . 9 SER HA . 15130 1 18 . 1 1 9 9 SER CA C 13 54.371 0.02 . 1 . . . . 9 SER CA . 15130 1 19 . 1 1 10 10 PRO HA H 1 4.884 0.02 . 1 . . . . 10 PRO HA . 15130 1 20 . 1 1 10 10 PRO CA C 13 63.282 0.02 . 1 . . . . 10 PRO CA . 15130 1 21 . 1 1 11 11 ILE HA H 1 4.158 0.02 . 1 . . . . 11 ILE HA . 15130 1 22 . 1 1 11 11 ILE CA C 13 63.760 0.02 . 1 . . . . 11 ILE CA . 15130 1 23 . 1 1 12 12 SER HA H 1 4.929 0.02 . 1 . . . . 12 SER HA . 15130 1 24 . 1 1 12 12 SER CA C 13 57.139 0.02 . 1 . . . . 12 SER CA . 15130 1 25 . 1 1 13 13 ALA HA H 1 5.189 0.02 . 1 . . . . 13 ALA HA . 15130 1 26 . 1 1 13 13 ALA CA C 13 50.516 0.02 . 1 . . . . 13 ALA CA . 15130 1 27 . 1 1 14 14 VAL HA H 1 4.677 0.02 . 1 . . . . 14 VAL HA . 15130 1 28 . 1 1 14 14 VAL CA C 13 58.810 0.02 . 1 . . . . 14 VAL CA . 15130 1 29 . 1 1 15 15 THR HA H 1 4.462 0.02 . 1 . . . . 15 THR HA . 15130 1 30 . 1 1 15 15 THR CA C 13 63.526 0.02 . 1 . . . . 15 THR CA . 15130 1 31 . 1 1 16 16 CYS HA H 1 4.861 0.02 . 1 . . . . 16 CYS HA . 15130 1 32 . 1 1 16 16 CYS CA C 13 53.344 0.02 . 1 . . . . 16 CYS CA . 15130 1 33 . 1 1 17 17 PRO HA H 1 4.726 0.02 . 1 . . . . 17 PRO HA . 15130 1 34 . 1 1 17 17 PRO CA C 13 62.220 0.02 . 1 . . . . 17 PRO CA . 15130 1 35 . 1 1 18 18 PRO HA H 1 4.296 0.02 . 1 . . . . 18 PRO HA . 15130 1 36 . 1 1 18 18 PRO CA C 13 64.235 0.02 . 1 . . . . 18 PRO CA . 15130 1 37 . 1 1 19 19 GLY HA2 H 1 3.662 0.02 . 2 . . . . 19 GLY HA2 . 15130 1 38 . 1 1 19 19 GLY HA3 H 1 4.287 0.02 . 2 . . . . 19 GLY HA3 . 15130 1 39 . 1 1 19 19 GLY CA C 13 44.960 0.02 . 1 . . . . 19 GLY CA . 15130 1 40 . 1 1 20 20 GLU HA H 1 4.254 0.02 . 1 . . . . 20 GLU HA . 15130 1 41 . 1 1 20 20 GLU CA C 13 44.963 0.02 . 1 . . . . 20 GLU CA . 15130 1 42 . 1 1 21 21 ASN HA H 1 4.985 0.02 . 1 . . . . 21 ASN HA . 15130 1 43 . 1 1 21 21 ASN CA C 13 53.123 0.02 . 1 . . . . 21 ASN CA . 15130 1 44 . 1 1 22 22 LEU HA H 1 5.013 0.02 . 1 . . . . 22 LEU HA . 15130 1 45 . 1 1 22 22 LEU CA C 13 54.746 0.02 . 1 . . . . 22 LEU CA . 15130 1 46 . 1 1 23 23 CYS HA H 1 5.979 0.02 . 1 . . . . 23 CYS HA . 15130 1 47 . 1 1 23 23 CYS CA C 13 51.932 0.02 . 1 . . . . 23 CYS CA . 15130 1 48 . 1 1 24 24 TYR HA H 1 6.005 0.02 . 1 . . . . 24 TYR HA . 15130 1 49 . 1 1 24 24 TYR CA C 13 56.021 0.02 . 1 . . . . 24 TYR CA . 15130 1 50 . 1 1 25 25 ARG HA H 1 5.244 0.02 . 1 . . . . 25 ARG HA . 15130 1 51 . 1 1 25 25 ARG CA C 13 54.938 0.02 . 1 . . . . 25 ARG CA . 15130 1 52 . 1 1 26 26 LYS HA H 1 5.864 0.02 . 1 . . . . 26 LYS HA . 15130 1 53 . 1 1 26 26 LYS CA C 13 54.699 0.02 . 1 . . . . 26 LYS CA . 15130 1 54 . 1 1 27 27 MET HA H 1 6.119 0.02 . 1 . . . . 27 MET HA . 15130 1 55 . 1 1 27 27 MET CA C 13 54.465 0.02 . 1 . . . . 27 MET CA . 15130 1 56 . 1 1 28 28 TRP HA H 1 5.257 0.02 . 1 . . . . 28 TRP HA . 15130 1 57 . 1 1 28 28 TRP CA C 13 57.448 0.02 . 1 . . . . 28 TRP CA . 15130 1 58 . 1 1 29 29 CYS HA H 1 5.120 0.02 . 1 . . . . 29 CYS HA . 15130 1 59 . 1 1 29 29 CYS CA C 13 52.457 0.02 . 1 . . . . 29 CYS CA . 15130 1 60 . 1 1 30 30 ASP HA H 1 4.895 0.02 . 1 . . . . 30 ASP HA . 15130 1 61 . 1 1 30 30 ASP CA C 13 52.627 0.02 . 1 . . . . 30 ASP CA . 15130 1 62 . 1 1 31 31 ALA HA H 1 4.055 0.02 . 1 . . . . 31 ALA HA . 15130 1 63 . 1 1 31 31 ALA CA C 13 54.461 0.02 . 1 . . . . 31 ALA CA . 15130 1 64 . 1 1 32 32 PHE HA H 1 4.852 0.02 . 1 . . . . 32 PHE HA . 15130 1 65 . 1 1 32 32 PHE CA C 13 57.203 0.02 . 1 . . . . 32 PHE CA . 15130 1 66 . 1 1 33 33 CYS HA H 1 4.132 0.02 . 1 . . . . 33 CYS HA . 15130 1 67 . 1 1 33 33 CYS CA C 13 56.214 0.02 . 1 . . . . 33 CYS CA . 15130 1 68 . 1 1 34 34 SER HA H 1 4.288 0.02 . 1 . . . . 34 SER HA . 15130 1 69 . 1 1 34 34 SER CA C 13 60.992 0.02 . 1 . . . . 34 SER CA . 15130 1 70 . 1 1 35 35 SER HA H 1 4.690 0.02 . 1 . . . . 35 SER HA . 15130 1 71 . 1 1 35 35 SER CA C 13 58.997 0.02 . 1 . . . . 35 SER CA . 15130 1 72 . 1 1 36 36 ARG HA H 1 4.590 0.02 . 1 . . . . 36 ARG HA . 15130 1 73 . 1 1 36 36 ARG CA C 13 56.498 0.02 . 1 . . . . 36 ARG CA . 15130 1 74 . 1 1 37 37 GLY HA2 H 1 3.936 0.02 . 2 . . . . 37 GLY HA2 . 15130 1 75 . 1 1 37 37 GLY HA3 H 1 4.363 0.02 . 2 . . . . 37 GLY HA3 . 15130 1 76 . 1 1 37 37 GLY CA C 13 44.050 0.02 . 1 . . . . 37 GLY CA . 15130 1 77 . 1 1 38 38 LYS HA H 1 4.181 0.02 . 1 . . . . 38 LYS HA . 15130 1 78 . 1 1 38 38 LYS CA C 13 59.855 0.02 . 1 . . . . 38 LYS CA . 15130 1 79 . 1 1 39 39 VAL HA H 1 3.587 0.02 . 1 . . . . 39 VAL HA . 15130 1 80 . 1 1 39 39 VAL CA C 13 62.992 0.02 . 1 . . . . 39 VAL CA . 15130 1 81 . 1 1 40 40 VAL HA H 1 4.704 0.02 . 1 . . . . 40 VAL HA . 15130 1 82 . 1 1 40 40 VAL CA C 13 60.744 0.02 . 1 . . . . 40 VAL CA . 15130 1 83 . 1 1 41 41 GLU HA H 1 5.022 0.02 . 1 . . . . 41 GLU HA . 15130 1 84 . 1 1 41 41 GLU CA C 13 53.913 0.02 . 1 . . . . 41 GLU CA . 15130 1 85 . 1 1 42 42 LEU HA H 1 5.065 0.02 . 1 . . . . 42 LEU HA . 15130 1 86 . 1 1 42 42 LEU CA C 13 57.752 0.02 . 1 . . . . 42 LEU CA . 15130 1 87 . 1 1 43 43 GLY HA2 H 1 4.060 0.02 . 2 . . . . 43 GLY HA2 . 15130 1 88 . 1 1 43 43 GLY HA3 H 1 4.310 0.02 . 2 . . . . 43 GLY HA3 . 15130 1 89 . 1 1 43 43 GLY CA C 13 46.883 0.02 . 1 . . . . 43 GLY CA . 15130 1 90 . 1 1 44 44 CYS HA H 1 5.624 0.02 . 1 . . . . 44 CYS HA . 15130 1 91 . 1 1 44 44 CYS CA C 13 56.257 0.02 . 1 . . . . 44 CYS CA . 15130 1 92 . 1 1 45 45 ALA HA H 1 4.565 0.02 . 1 . . . . 45 ALA HA . 15130 1 93 . 1 1 45 45 ALA CA C 13 52.292 0.02 . 1 . . . . 45 ALA CA . 15130 1 94 . 1 1 46 46 ALA HA H 1 4.864 0.02 . 1 . . . . 46 ALA HA . 15130 1 95 . 1 1 46 46 ALA CA C 13 57.282 0.02 . 1 . . . . 46 ALA CA . 15130 1 96 . 1 1 47 47 THR HA H 1 4.330 0.02 . 1 . . . . 47 THR HA . 15130 1 97 . 1 1 47 47 THR CA C 13 59.579 0.02 . 1 . . . . 47 THR CA . 15130 1 98 . 1 1 48 48 CYS HA H 1 4.552 0.02 . 1 . . . . 48 CYS HA . 15130 1 99 . 1 1 48 48 CYS CA C 13 53.416 0.02 . 1 . . . . 48 CYS CA . 15130 1 100 . 1 1 49 49 PRO HA H 1 4.092 0.02 . 1 . . . . 49 PRO HA . 15130 1 101 . 1 1 49 49 PRO CA C 13 58.124 0.02 . 1 . . . . 49 PRO CA . 15130 1 102 . 1 1 50 50 SER HA H 1 4.204 0.02 . 1 . . . . 50 SER HA . 15130 1 103 . 1 1 50 50 SER CA C 13 58.239 0.02 . 1 . . . . 50 SER CA . 15130 1 104 . 1 1 51 51 LYS HA H 1 4.417 0.02 . 1 . . . . 51 LYS HA . 15130 1 105 . 1 1 51 51 LYS CA C 13 55.821 0.02 . 1 . . . . 51 LYS CA . 15130 1 106 . 1 1 52 52 LYS HA H 1 4.500 0.02 . 1 . . . . 52 LYS HA . 15130 1 107 . 1 1 52 52 LYS CA C 13 54.592 0.02 . 1 . . . . 52 LYS CA . 15130 1 108 . 1 1 53 53 PRO HA H 1 4.204 0.02 . 1 . . . . 53 PRO HA . 15130 1 109 . 1 1 53 53 PRO CA C 13 58.239 0.02 . 1 . . . . 53 PRO CA . 15130 1 110 . 1 1 54 54 TYR HA H 1 4.671 0.02 . 1 . . . . 54 TYR HA . 15130 1 111 . 1 1 54 54 TYR CA C 13 56.680 0.02 . 1 . . . . 54 TYR CA . 15130 1 112 . 1 1 55 55 GLU HA H 1 5.090 0.02 . 1 . . . . 55 GLU HA . 15130 1 113 . 1 1 55 55 GLU CA C 13 55.120 0.02 . 1 . . . . 55 GLU CA . 15130 1 114 . 1 1 56 56 GLU HA H 1 4.776 0.02 . 1 . . . . 56 GLU HA . 15130 1 115 . 1 1 56 56 GLU CA C 13 55.392 0.02 . 1 . . . . 56 GLU CA . 15130 1 116 . 1 1 57 57 VAL HA H 1 5.375 0.02 . 1 . . . . 57 VAL HA . 15130 1 117 . 1 1 57 57 VAL CA C 13 61.358 0.02 . 1 . . . . 57 VAL CA . 15130 1 118 . 1 1 58 58 THR HA H 1 4.767 0.02 . 1 . . . . 58 THR HA . 15130 1 119 . 1 1 58 58 THR CA C 13 61.259 0.02 . 1 . . . . 58 THR CA . 15130 1 120 . 1 1 59 59 CYS HA H 1 5.650 0.02 . 1 . . . . 59 CYS HA . 15130 1 121 . 1 1 59 59 CYS CA C 13 54.680 0.02 . 1 . . . . 59 CYS CA . 15130 1 122 . 1 1 60 60 CYS HA H 1 5.136 0.02 . 1 . . . . 60 CYS HA . 15130 1 123 . 1 1 60 60 CYS CA C 13 54.949 0.02 . 1 . . . . 60 CYS CA . 15130 1 124 . 1 1 61 61 SER HA H 1 4.958 0.02 . 1 . . . . 61 SER HA . 15130 1 125 . 1 1 61 61 SER CA C 13 58.136 0.02 . 1 . . . . 61 SER CA . 15130 1 126 . 1 1 62 62 THR HA H 1 4.772 0.02 . 1 . . . . 62 THR HA . 15130 1 127 . 1 1 62 62 THR CA C 13 60.105 0.02 . 1 . . . . 62 THR CA . 15130 1 128 . 1 1 63 63 ASP HA H 1 4.819 0.02 . 1 . . . . 63 ASP HA . 15130 1 129 . 1 1 63 63 ASP CA C 13 55.876 0.02 . 1 . . . . 63 ASP CA . 15130 1 130 . 1 1 64 64 LYS HA H 1 3.202 0.02 . 1 . . . . 64 LYS HA . 15130 1 131 . 1 1 64 64 LYS CA C 13 58.594 0.02 . 1 . . . . 64 LYS CA . 15130 1 132 . 1 1 65 65 CYS HA H 1 4.564 0.02 . 1 . . . . 65 CYS HA . 15130 1 133 . 1 1 65 65 CYS CA C 13 57.393 0.02 . 1 . . . . 65 CYS CA . 15130 1 134 . 1 1 66 66 ASN HA H 1 4.969 0.02 . 1 . . . . 66 ASN HA . 15130 1 135 . 1 1 66 66 ASN CA C 13 52.078 0.02 . 1 . . . . 66 ASN CA . 15130 1 136 . 1 1 67 67 PRO HA H 1 3.674 0.02 . 1 . . . . 67 PRO HA . 15130 1 137 . 1 1 67 67 PRO CA C 13 64.534 0.02 . 1 . . . . 67 PRO CA . 15130 1 138 . 1 1 68 68 HIS HA H 1 4.103 0.02 . 1 . . . . 68 HIS HA . 15130 1 139 . 1 1 68 68 HIS CA C 13 56.134 0.02 . 1 . . . . 68 HIS CA . 15130 1 140 . 1 1 69 69 PRO HA H 1 4.338 0.02 . 1 . . . . 69 PRO HA . 15130 1 141 . 1 1 69 69 PRO CA C 13 64.508 0.02 . 1 . . . . 69 PRO CA . 15130 1 142 . 1 1 70 70 LYS HA H 1 4.410 0.02 . 1 . . . . 70 LYS HA . 15130 1 143 . 1 1 70 70 LYS CA C 13 56.186 0.02 . 1 . . . . 70 LYS CA . 15130 1 144 . 1 1 71 71 GLN HA H 1 4.258 0.02 . 1 . . . . 71 GLN HA . 15130 1 145 . 1 1 71 71 GLN CA C 13 56.031 0.02 . 1 . . . . 71 GLN CA . 15130 1 146 . 1 1 72 72 ARG HA H 1 4.623 0.02 . 1 . . . . 72 ARG HA . 15130 1 147 . 1 1 72 72 ARG CA C 13 54.112 0.02 . 1 . . . . 72 ARG CA . 15130 1 148 . 1 1 73 73 PRO HA H 1 4.458 0.02 . 1 . . . . 73 PRO HA . 15130 1 149 . 1 1 73 73 PRO CA C 13 63.526 0.02 . 1 . . . . 73 PRO CA . 15130 1 150 . 1 1 74 74 GLY HA2 H 1 3.770 0.02 . 2 . . . . 74 GLY HA2 . 15130 1 151 . 1 1 74 74 GLY HA3 H 1 3.772 0.02 . 2 . . . . 74 GLY HA3 . 15130 1 152 . 1 1 74 74 GLY CA C 13 46.185 0.02 . 1 . . . . 74 GLY CA . 15130 1 stop_ save_