################################### # 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 19923 _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-1H TOCSY' . . . 19923 1 2 '2D 1H-1H NOESY' . . . 19923 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.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 VAL HA H 1 3.841 0.002 . 1 . . . . . 1 Val HA . 19923 1 2 . 1 1 1 1 VAL HB H 1 2.198 0.006 . 1 . . . . . 1 Val HB . 19923 1 3 . 1 1 1 1 VAL HG21 H 1 1.013 0.001 . 1 . . . . . 1 Val HG21 . 19923 1 4 . 1 1 1 1 VAL HG22 H 1 1.013 0.001 . 1 . . . . . 1 Val HG22 . 19923 1 5 . 1 1 1 1 VAL HG23 H 1 1.013 0.001 . 1 . . . . . 1 Val HG23 . 19923 1 6 . 1 1 2 2 GLY H H 1 8.615 0.002 . 1 . . . . . 2 Gly H . 19923 1 7 . 1 1 2 2 GLY HA3 H 1 3.965 0.000 . 1 . . . . . 2 Gly HA3 . 19923 1 8 . 1 1 3 3 GLU H H 1 8.318 0.001 . 1 . . . . . 3 Glu H . 19923 1 9 . 1 1 3 3 GLU HA H 1 4.279 0.003 . 1 . . . . . 3 Glu HA . 19923 1 10 . 1 1 3 3 GLU HB2 H 1 1.974 0.001 . 2 . . . . . 3 Glu HB2 . 19923 1 11 . 1 1 3 3 GLU HB3 H 1 1.894 0.002 . 2 . . . . . 3 Glu HB3 . 19923 1 12 . 1 1 3 3 GLU HG3 H 1 2.306 0.001 . 1 . . . . . 3 Glu HG3 . 19923 1 13 . 1 1 4 4 ARG H H 1 8.425 0.001 . 1 . . . . . 4 Arg H . 19923 1 14 . 1 1 4 4 ARG HA H 1 4.339 0.003 . 1 . . . . . 4 Arg HA . 19923 1 15 . 1 1 4 4 ARG HB3 H 1 1.816 0.008 . 1 . . . . . 4 Arg HB3 . 19923 1 16 . 1 1 4 4 ARG HG3 H 1 1.611 0.000 . 1 . . . . . 4 Arg HG3 . 19923 1 17 . 1 1 4 4 ARG HD3 H 1 3.120 0.005 . 1 . . . . . 4 Arg HD3 . 19923 1 18 . 1 1 4 4 ARG HE H 1 7.080 0.000 . 1 . . . . . 4 Arg HE . 19923 1 19 . 1 1 5 5 SEC H H 1 8.477 0.001 . 1 . . . . . 5 Sec H . 19923 1 20 . 1 1 5 5 SEC HA H 1 4.685 0.001 . 1 . . . . . 5 Sec HA . 19923 1 21 . 1 1 5 5 SEC HB2 H 1 3.236 0.002 . 2 . . . . . 5 Sec HB2 . 19923 1 22 . 1 1 5 5 SEC HB3 H 1 3.366 0.006 . 2 . . . . . 5 Sec HB3 . 19923 1 23 . 1 1 6 6 ALA H H 1 8.231 0.002 . 1 . . . . . 6 Ala H . 19923 1 24 . 1 1 6 6 ALA HA H 1 4.348 0.000 . 1 . . . . . 6 Ala HA . 19923 1 25 . 1 1 6 6 ALA HB1 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB1 . 19923 1 26 . 1 1 6 6 ALA HB2 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB2 . 19923 1 27 . 1 1 6 6 ALA HB3 H 1 1.389 0.002 . 1 . . . . . 6 Ala HB3 . 19923 1 28 . 1 1 7 7 LYS H H 1 8.266 0.001 . 1 . . . . . 7 Lys H . 19923 1 29 . 1 1 7 7 LYS HA H 1 4.227 0.001 . 1 . . . . . 7 Lys HA . 19923 1 30 . 1 1 7 7 LYS HB3 H 1 1.823 0.001 . 1 . . . . . 7 Lys HB3 . 19923 1 31 . 1 1 7 7 LYS HG3 H 1 1.426 0.006 . 1 . . . . . 7 Lys HG3 . 19923 1 32 . 1 1 7 7 LYS HD3 H 1 1.666 0.003 . 1 . . . . . 7 Lys HD3 . 19923 1 33 . 1 1 7 7 LYS HE3 H 1 2.975 0.001 . 1 . . . . . 7 Lys HE3 . 19923 1 34 . 1 1 7 7 LYS HZ1 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ1 . 19923 1 35 . 1 1 7 7 LYS HZ2 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ2 . 19923 1 36 . 1 1 7 7 LYS HZ3 H 1 7.481 0.001 . 1 . . . . . 7 Lys HZ3 . 19923 1 37 . 1 1 8 8 ASN H H 1 8.273 0.001 . 1 . . . . . 8 Asn H . 19923 1 38 . 1 1 8 8 ASN HA H 1 4.711 0.003 . 1 . . . . . 8 Asn HA . 19923 1 39 . 1 1 8 8 ASN HB2 H 1 2.795 0.004 . 2 . . . . . 8 Asn HB2 . 19923 1 40 . 1 1 8 8 ASN HB3 H 1 2.835 0.001 . 2 . . . . . 8 Asn HB3 . 19923 1 41 . 1 1 8 8 ASN HD21 H 1 6.846 0.001 . 1 . . . . . 8 Asn HD21 . 19923 1 42 . 1 1 8 8 ASN HD22 H 1 7.504 0.001 . 1 . . . . . 8 Asn HD22 . 19923 1 43 . 1 1 9 9 GLY H H 1 8.257 0.004 . 1 . . . . . 9 Gly H . 19923 1 44 . 1 1 9 9 GLY HA2 H 1 3.978 0.000 . 2 . . . . . 9 Gly HA2 . 19923 1 45 . 1 1 9 9 GLY HA3 H 1 3.930 0.000 . 2 . . . . . 9 Gly HA3 . 19923 1 46 . 1 1 10 10 LYS H H 1 8.262 0.000 . 1 . . . . . 10 Lys H . 19923 1 47 . 1 1 10 10 LYS HA H 1 4.267 0.001 . 1 . . . . . 10 Lys HA . 19923 1 48 . 1 1 10 10 LYS HB3 H 1 1.824 0.000 . 1 . . . . . 10 Lys HB3 . 19923 1 49 . 1 1 10 10 LYS HG3 H 1 1.432 0.000 . 1 . . . . . 10 Lys HG3 . 19923 1 50 . 1 1 10 10 LYS HD3 H 1 1.661 0.001 . 1 . . . . . 10 Lys HD3 . 19923 1 51 . 1 1 10 10 LYS HE3 H 1 2.990 0.005 . 1 . . . . . 10 Lys HE3 . 19923 1 52 . 1 1 10 10 LYS HZ1 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ1 . 19923 1 53 . 1 1 10 10 LYS HZ2 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ2 . 19923 1 54 . 1 1 10 10 LYS HZ3 H 1 7.479 0.000 . 1 . . . . . 10 Lys HZ3 . 19923 1 55 . 1 1 11 11 ARG H H 1 8.239 0.001 . 1 . . . . . 11 Arg H . 19923 1 56 . 1 1 11 11 ARG HA H 1 4.326 0.002 . 1 . . . . . 11 Arg HA . 19923 1 57 . 1 1 11 11 ARG HB3 H 1 1.893 0.000 . 1 . . . . . 11 Arg HB3 . 19923 1 58 . 1 1 11 11 ARG HG3 H 1 1.653 0.000 . 1 . . . . . 11 Arg HG3 . 19923 1 59 . 1 1 11 11 ARG HD3 H 1 3.195 0.001 . 1 . . . . . 11 Arg HD3 . 19923 1 60 . 1 1 11 11 ARG HE H 1 7.147 0.000 . 1 . . . . . 11 Arg HE . 19923 1 61 . 1 1 12 12 GLY H H 1 8.158 0.001 . 1 . . . . . 12 Gly H . 19923 1 62 . 1 1 12 12 GLY HA3 H 1 4.001 0.000 . 1 . . . . . 12 Gly HA3 . 19923 1 63 . 1 1 13 13 CYS H H 1 8.354 0.000 . 1 . . . . . 13 Cys H . 19923 1 64 . 1 1 13 13 CYS HA H 1 4.764 0.001 . 1 . . . . . 13 Cys HA . 19923 1 65 . 1 1 13 13 CYS HB2 H 1 3.092 0.000 . 2 . . . . . 13 Cys HB2 . 19923 1 66 . 1 1 13 13 CYS HB3 H 1 3.242 0.004 . 2 . . . . . 13 Cys HB3 . 19923 1 67 . 1 1 14 14 GLY H H 1 8.372 0.000 . 1 . . . . . 14 Gly H . 19923 1 68 . 1 1 14 14 GLY HA2 H 1 3.997 0.000 . 2 . . . . . 14 Gly HA2 . 19923 1 69 . 1 1 14 14 GLY HA3 H 1 3.953 0.000 . 2 . . . . . 14 Gly HA3 . 19923 1 70 . 1 1 15 15 ARG H H 1 8.288 0.001 . 1 . . . . . 15 Arg H . 19923 1 71 . 1 1 15 15 ARG HA H 1 3.941 0.001 . 1 . . . . . 15 Arg HA . 19923 1 72 . 1 1 15 15 ARG HB2 H 1 1.566 0.005 . 2 . . . . . 15 Arg HB2 . 19923 1 73 . 1 1 15 15 ARG HB3 H 1 1.648 0.001 . 2 . . . . . 15 Arg HB3 . 19923 1 74 . 1 1 15 15 ARG HG3 H 1 1.290 0.002 . 1 . . . . . 15 Arg HG3 . 19923 1 75 . 1 1 15 15 ARG HD3 H 1 3.001 0.002 . 1 . . . . . 15 Arg HD3 . 19923 1 76 . 1 1 15 15 ARG HE H 1 7.021 0.001 . 1 . . . . . 15 Arg HE . 19923 1 77 . 1 1 16 16 TRP H H 1 8.164 0.001 . 1 . . . . . 16 Trp H . 19923 1 78 . 1 1 16 16 TRP HA H 1 4.613 0.004 . 1 . . . . . 16 Trp HA . 19923 1 79 . 1 1 16 16 TRP HB2 H 1 3.401 0.001 . 2 . . . . . 16 Trp HB2 . 19923 1 80 . 1 1 16 16 TRP HB3 H 1 3.279 0.001 . 2 . . . . . 16 Trp HB3 . 19923 1 81 . 1 1 16 16 TRP HD1 H 1 7.253 0.001 . 1 . . . . . 16 Trp HD1 . 19923 1 82 . 1 1 16 16 TRP HE1 H 1 10.070 0.000 . 1 . . . . . 16 Trp HE1 . 19923 1 83 . 1 1 16 16 TRP HE3 H 1 7.575 0.002 . 1 . . . . . 16 Trp HE3 . 19923 1 84 . 1 1 16 16 TRP HZ2 H 1 7.331 0.001 . 1 . . . . . 16 Trp HZ2 . 19923 1 85 . 1 1 16 16 TRP HZ3 H 1 7.113 0.001 . 1 . . . . . 16 Trp HZ3 . 19923 1 86 . 1 1 16 16 TRP HH2 H 1 7.157 0.000 . 1 . . . . . 16 Trp HH2 . 19923 1 87 . 1 1 17 17 SEC H H 1 8.102 0.002 . 1 . . . . . 17 Sec H . 19923 1 88 . 1 1 17 17 SEC HA H 1 4.473 0.003 . 1 . . . . . 17 Sec HA . 19923 1 89 . 1 1 17 17 SEC HB2 H 1 3.230 0.000 . 2 . . . . . 17 Sec HB2 . 19923 1 90 . 1 1 17 17 SEC HB3 H 1 3.352 0.003 . 2 . . . . . 17 Sec HB3 . 19923 1 91 . 1 1 18 18 ARG H H 1 8.318 0.001 . 1 . . . . . 18 Arg H . 19923 1 92 . 1 1 18 18 ARG HA H 1 4.167 0.004 . 1 . . . . . 18 Arg HA . 19923 1 93 . 1 1 18 18 ARG HB3 H 1 1.838 0.000 . 1 . . . . . 18 Arg HB3 . 19923 1 94 . 1 1 18 18 ARG HG2 H 1 1.836 0.001 . 2 . . . . . 18 Arg HG2 . 19923 1 95 . 1 1 18 18 ARG HG3 H 1 1.660 0.000 . 2 . . . . . 18 Arg HG3 . 19923 1 96 . 1 1 18 18 ARG HD3 H 1 3.193 0.001 . 1 . . . . . 18 Arg HD3 . 19923 1 97 . 1 1 18 18 ARG HE H 1 7.146 0.001 . 1 . . . . . 18 Arg HE . 19923 1 98 . 1 1 19 19 ASP H H 1 8.043 0.001 . 1 . . . . . 19 Asp H . 19923 1 99 . 1 1 19 19 ASP HA H 1 4.551 0.000 . 1 . . . . . 19 Asp HA . 19923 1 100 . 1 1 19 19 ASP HB3 H 1 2.635 0.001 . 1 . . . . . 19 Asp HB3 . 19923 1 101 . 1 1 20 20 HIS H H 1 8.123 0.001 . 1 . . . . . 20 His H . 19923 1 102 . 1 1 20 20 HIS HA H 1 4.572 0.001 . 1 . . . . . 20 His HA . 19923 1 103 . 1 1 20 20 HIS HB2 H 1 3.236 0.001 . 2 . . . . . 20 His HB2 . 19923 1 104 . 1 1 20 20 HIS HB3 H 1 2.685 0.002 . 2 . . . . . 20 His HB3 . 19923 1 105 . 1 1 20 20 HIS HD1 H 1 7.052 0.001 . 1 . . . . . 20 His HD1 . 19923 1 106 . 1 1 20 20 HIS HE1 H 1 8.425 0.000 . 1 . . . . . 20 His HE1 . 19923 1 107 . 1 1 21 21 SER H H 1 8.083 0.001 . 1 . . . . . 21 Ser H . 19923 1 108 . 1 1 21 21 SER HA H 1 4.494 0.001 . 1 . . . . . 21 Ser HA . 19923 1 109 . 1 1 21 21 SER HB2 H 1 3.967 0.003 . 2 . . . . . 21 Ser HB2 . 19923 1 110 . 1 1 21 21 SER HB3 H 1 3.891 0.002 . 2 . . . . . 21 Ser HB3 . 19923 1 111 . 1 1 22 22 ARG H H 1 8.437 0.000 . 1 . . . . . 22 Arg H . 19923 1 112 . 1 1 22 22 ARG HA H 1 4.311 0.000 . 1 . . . . . 22 Arg HA . 19923 1 113 . 1 1 22 22 ARG HB3 H 1 1.895 0.003 . 1 . . . . . 22 Arg HB3 . 19923 1 114 . 1 1 22 22 ARG HG3 H 1 1.643 0.002 . 1 . . . . . 22 Arg HG3 . 19923 1 115 . 1 1 22 22 ARG HD3 H 1 3.190 0.001 . 1 . . . . . 22 Arg HD3 . 19923 1 116 . 1 1 22 22 ARG HE H 1 7.147 0.000 . 1 . . . . . 22 Arg HE . 19923 1 117 . 1 1 23 23 ALA H H 1 8.182 0.002 . 1 . . . . . 23 Ala H . 19923 1 118 . 1 1 23 23 ALA HA H 1 4.279 0.003 . 1 . . . . . 23 Ala HA . 19923 1 119 . 1 1 23 23 ALA HB1 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB1 . 19923 1 120 . 1 1 23 23 ALA HB2 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB2 . 19923 1 121 . 1 1 23 23 ALA HB3 H 1 1.373 0.001 . 1 . . . . . 23 Ala HB3 . 19923 1 122 . 1 1 24 24 CYS H H 1 7.956 0.003 . 1 . . . . . 24 Cys H . 19923 1 123 . 1 1 24 24 CYS HA H 1 4.596 0.001 . 1 . . . . . 24 Cys HA . 19923 1 124 . 1 1 24 24 CYS HB2 H 1 3.201 0.000 . 2 . . . . . 24 Cys HB2 . 19923 1 125 . 1 1 24 24 CYS HB3 H 1 2.990 0.000 . 2 . . . . . 24 Cys HB3 . 19923 1 stop_ save_