################################### # 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 17472 _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' . . . 17472 1 2 '3D CBCA(CO)NH' . . . 17472 1 3 '3D HNCACB' . . . 17472 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 5 5 ARG H H 1 8.384 0.001 . 1 . . . . 5 ARG HN . 17472 1 2 . 1 1 5 5 ARG HA H 1 4.225 0.000 . 1 . . . . 5 ARG HA . 17472 1 3 . 1 1 5 5 ARG CA C 13 56.779 0.000 . 1 . . . . 5 ARG CA . 17472 1 4 . 1 1 5 5 ARG CB C 13 30.724 0.000 . 1 . . . . 5 ARG CB . 17472 1 5 . 1 1 5 5 ARG N N 15 122.561 0.027 . 1 . . . . 5 ARG N . 17472 1 6 . 1 1 6 6 GLY H H 1 8.540 0.002 . 1 . . . . 6 GLY HN . 17472 1 7 . 1 1 6 6 GLY CA C 13 45.400 0.000 . 1 . . . . 6 GLY CA . 17472 1 8 . 1 1 6 6 GLY N N 15 110.309 0.044 . 1 . . . . 6 GLY N . 17472 1 9 . 1 1 7 7 TRP H H 1 7.906 0.001 . 1 . . . . 7 TRP HN . 17472 1 10 . 1 1 7 7 TRP CA C 13 57.665 0.000 . 1 . . . . 7 TRP CA . 17472 1 11 . 1 1 7 7 TRP N N 15 120.462 0.033 . 1 . . . . 7 TRP N . 17472 1 12 . 1 1 8 8 GLU H H 1 8.302 0.001 . 1 . . . . 8 GLU HN . 17472 1 13 . 1 1 8 8 GLU HA H 1 4.074 0.000 . 1 . . . . 8 GLU HA . 17472 1 14 . 1 1 8 8 GLU CA C 13 57.462 0.000 . 1 . . . . 8 GLU CA . 17472 1 15 . 1 1 8 8 GLU N N 15 121.753 0.007 . 1 . . . . 8 GLU N . 17472 1 16 . 1 1 9 9 ILE H H 1 7.888 0.001 . 1 . . . . 9 ILE HN . 17472 1 17 . 1 1 9 9 ILE HA H 1 4.010 0.000 . 1 . . . . 9 ILE HA . 17472 1 18 . 1 1 9 9 ILE CA C 13 62.389 0.000 . 1 . . . . 9 ILE CA . 17472 1 19 . 1 1 9 9 ILE N N 15 120.569 0.070 . 1 . . . . 9 ILE N . 17472 1 20 . 1 1 10 10 LEU H H 1 8.023 0.001 . 1 . . . . 10 LEU HN . 17472 1 21 . 1 1 10 10 LEU HA H 1 4.279 0.000 . 1 . . . . 10 LEU HA . 17472 1 22 . 1 1 10 10 LEU CA C 13 55.933 0.000 . 1 . . . . 10 LEU CA . 17472 1 23 . 1 1 10 10 LEU CB C 13 42.280 0.000 . 1 . . . . 10 LEU CB . 17472 1 24 . 1 1 10 10 LEU N N 15 124.414 0.031 . 1 . . . . 10 LEU N . 17472 1 25 . 1 1 11 11 ARG H H 1 8.163 0.001 . 1 . . . . 11 ARG HN . 17472 1 26 . 1 1 11 11 ARG CA C 13 56.798 0.000 . 1 . . . . 11 ARG CA . 17472 1 27 . 1 1 11 11 ARG N N 15 121.143 0.027 . 1 . . . . 11 ARG N . 17472 1 28 . 1 1 13 13 ASN H H 1 8.425 0.001 . 1 . . . . 13 ASN HN . 17472 1 29 . 1 1 13 13 ASN HA H 1 4.731 0.000 . 1 . . . . 13 ASN HA . 17472 1 30 . 1 1 13 13 ASN CA C 13 53.601 0.000 . 1 . . . . 13 ASN CA . 17472 1 31 . 1 1 13 13 ASN N N 15 119.342 0.030 . 1 . . . . 13 ASN N . 17472 1 32 . 1 1 14 14 THR H H 1 8.071 0.001 . 1 . . . . 14 THR HN . 17472 1 33 . 1 1 14 14 THR HA H 1 4.287 0.000 . 1 . . . . 14 THR HA . 17472 1 34 . 1 1 14 14 THR CA C 13 62.308 0.000 . 1 . . . . 14 THR CA . 17472 1 35 . 1 1 14 14 THR CB C 13 69.568 0.000 . 1 . . . . 14 THR CB . 17472 1 36 . 1 1 14 14 THR N N 15 114.077 0.023 . 1 . . . . 14 THR N . 17472 1 37 . 1 1 15 15 LEU H H 1 8.167 0.014 . 1 . . . . 15 LEU HN . 17472 1 38 . 1 1 15 15 LEU HA H 1 4.291 0.000 . 1 . . . . 15 LEU HA . 17472 1 39 . 1 1 15 15 LEU CA C 13 56.010 0.000 . 1 . . . . 15 LEU CA . 17472 1 40 . 1 1 15 15 LEU CB C 13 42.266 0.000 . 1 . . . . 15 LEU CB . 17472 1 41 . 1 1 15 15 LEU N N 15 123.411 0.127 . 1 . . . . 15 LEU N . 17472 1 42 . 1 1 16 16 GLY H H 1 8.286 0.001 . 1 . . . . 16 GLY HN . 17472 1 43 . 1 1 16 16 GLY CA C 13 45.546 0.000 . 1 . . . . 16 GLY CA . 17472 1 44 . 1 1 16 16 GLY N N 15 108.840 0.026 . 1 . . . . 16 GLY N . 17472 1 45 . 1 1 17 17 HIS H H 1 8.223 0.002 . 1 . . . . 17 HIS HN . 17472 1 46 . 1 1 17 17 HIS HA H 1 4.657 0.000 . 1 . . . . 17 HIS HA . 17472 1 47 . 1 1 17 17 HIS CA C 13 55.819 0.000 . 1 . . . . 17 HIS CA . 17472 1 48 . 1 1 17 17 HIS CB C 13 29.520 0.000 . 1 . . . . 17 HIS CB . 17472 1 49 . 1 1 17 17 HIS N N 15 117.991 0.013 . 1 . . . . 17 HIS N . 17472 1 50 . 1 1 21 21 GLY H H 1 8.359 0.001 . 1 . . . . 21 GLY HN . 17472 1 51 . 1 1 21 21 GLY HA2 H 1 4.295 0.000 . 2 . . . . 21 GLY HA2 . 17472 1 52 . 1 1 21 21 GLY CA C 13 45.407 0.000 . 1 . . . . 21 GLY CA . 17472 1 53 . 1 1 21 21 GLY N N 15 108.808 0.031 . 1 . . . . 21 GLY N . 17472 1 54 . 1 1 25 25 SER H H 1 8.323 0.001 . 1 . . . . 25 SER HN . 17472 1 55 . 1 1 25 25 SER HA H 1 4.440 0.000 . 1 . . . . 25 SER HA . 17472 1 56 . 1 1 25 25 SER CA C 13 58.412 0.000 . 1 . . . . 25 SER CA . 17472 1 57 . 1 1 25 25 SER CB C 13 63.825 0.000 . 1 . . . . 25 SER CB . 17472 1 58 . 1 1 25 25 SER N N 15 116.187 0.025 . 1 . . . . 25 SER N . 17472 1 59 . 1 1 26 26 GLU H H 1 8.363 0.001 . 1 . . . . 26 GLU HN . 17472 1 60 . 1 1 26 26 GLU HA H 1 4.293 0.000 . 1 . . . . 26 GLU HA . 17472 1 61 . 1 1 26 26 GLU CA C 13 57.090 0.000 . 1 . . . . 26 GLU CA . 17472 1 62 . 1 1 26 26 GLU CB C 13 30.480 0.000 . 1 . . . . 26 GLU CB . 17472 1 63 . 1 1 26 26 GLU N N 15 122.472 0.016 . 1 . . . . 26 GLU N . 17472 1 64 . 1 1 27 27 GLY H H 1 8.346 0.001 . 1 . . . . 27 GLY HN . 17472 1 65 . 1 1 27 27 GLY CA C 13 45.488 0.000 . 1 . . . . 27 GLY CA . 17472 1 66 . 1 1 27 27 GLY N N 15 109.672 0.029 . 1 . . . . 27 GLY N . 17472 1 67 . 1 1 29 29 GLY H H 1 8.422 0.001 . 1 . . . . 29 GLY HN . 17472 1 68 . 1 1 29 29 GLY CA C 13 45.666 0.000 . 1 . . . . 29 GLY CA . 17472 1 69 . 1 1 29 29 GLY N N 15 109.308 0.047 . 1 . . . . 29 GLY N . 17472 1 70 . 1 1 30 30 GLU H H 1 8.275 0.012 . 1 . . . . 30 GLU HN . 17472 1 71 . 1 1 30 30 GLU CA C 13 56.936 0.000 . 1 . . . . 30 GLU CA . 17472 1 72 . 1 1 30 30 GLU CB C 13 30.362 0.000 . 1 . . . . 30 GLU CB . 17472 1 73 . 1 1 30 30 GLU N N 15 120.389 0.026 . 1 . . . . 30 GLU N . 17472 1 74 . 1 1 31 31 GLU H H 1 8.510 0.007 . 1 . . . . 31 GLU HN . 17472 1 75 . 1 1 31 31 GLU HA H 1 4.189 0.000 . 1 . . . . 31 GLU HA . 17472 1 76 . 1 1 31 31 GLU CB C 13 30.082 0.000 . 1 . . . . 31 GLU CB . 17472 1 77 . 1 1 31 31 GLU N N 15 121.290 0.106 . 1 . . . . 31 GLU N . 17472 1 78 . 1 1 32 32 VAL H H 1 7.909 0.001 . 1 . . . . 32 VAL HN . 17472 1 79 . 1 1 32 32 VAL HA H 1 3.903 0.000 . 1 . . . . 32 VAL HA . 17472 1 80 . 1 1 32 32 VAL CA C 13 63.074 0.000 . 1 . . . . 32 VAL CA . 17472 1 81 . 1 1 32 32 VAL CB C 13 32.728 0.000 . 1 . . . . 32 VAL CB . 17472 1 82 . 1 1 32 32 VAL N N 15 120.049 0.006 . 1 . . . . 32 VAL N . 17472 1 83 . 1 1 33 33 TYR H H 1 7.983 0.001 . 1 . . . . 33 TYR HN . 17472 1 84 . 1 1 33 33 TYR HA H 1 4.390 0.000 . 1 . . . . 33 TYR HA . 17472 1 85 . 1 1 33 33 TYR CA C 13 58.838 0.000 . 1 . . . . 33 TYR CA . 17472 1 86 . 1 1 33 33 TYR CB C 13 38.675 0.000 . 1 . . . . 33 TYR CB . 17472 1 87 . 1 1 33 33 TYR N N 15 121.868 0.035 . 1 . . . . 33 TYR N . 17472 1 88 . 1 1 34 34 HIS H H 1 8.164 0.002 . 1 . . . . 34 HIS HN . 17472 1 89 . 1 1 34 34 HIS HA H 1 4.558 0.000 . 1 . . . . 34 HIS HA . 17472 1 90 . 1 1 34 34 HIS CA C 13 55.997 0.000 . 1 . . . . 34 HIS CA . 17472 1 91 . 1 1 34 34 HIS CB C 13 29.183 0.000 . 1 . . . . 34 HIS CB . 17472 1 92 . 1 1 34 34 HIS N N 15 119.594 0.031 . 1 . . . . 34 HIS N . 17472 1 93 . 1 1 35 35 PHE H H 1 8.071 0.001 . 1 . . . . 35 PHE HN . 17472 1 94 . 1 1 35 35 PHE HA H 1 4.457 0.000 . 1 . . . . 35 PHE HA . 17472 1 95 . 1 1 35 35 PHE CA C 13 58.742 0.000 . 1 . . . . 35 PHE CA . 17472 1 96 . 1 1 35 35 PHE CB C 13 39.438 0.000 . 1 . . . . 35 PHE CB . 17472 1 97 . 1 1 35 35 PHE N N 15 120.777 0.020 . 1 . . . . 35 PHE N . 17472 1 98 . 1 1 36 36 LEU H H 1 8.184 0.021 . 1 . . . . 36 LEU HN . 17472 1 99 . 1 1 36 36 LEU HA H 1 4.172 0.000 . 1 . . . . 36 LEU HA . 17472 1 100 . 1 1 36 36 LEU CA C 13 55.577 0.000 . 1 . . . . 36 LEU CA . 17472 1 101 . 1 1 36 36 LEU CB C 13 42.447 0.000 . 1 . . . . 36 LEU CB . 17472 1 102 . 1 1 36 36 LEU N N 15 122.529 0.068 . 1 . . . . 36 LEU N . 17472 1 103 . 1 1 37 37 GLU H H 1 8.112 0.001 . 1 . . . . 37 GLU HN . 17472 1 104 . 1 1 37 37 GLU HA H 1 4.090 0.000 . 1 . . . . 37 GLU HA . 17472 1 105 . 1 1 37 37 GLU CA C 13 56.879 0.000 . 1 . . . . 37 GLU CA . 17472 1 106 . 1 1 37 37 GLU CB C 13 30.381 0.000 . 1 . . . . 37 GLU CB . 17472 1 107 . 1 1 37 37 GLU N N 15 120.518 0.035 . 1 . . . . 37 GLU N . 17472 1 stop_ save_