################################### # 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 17453 _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 5 '2D 1H-15N HSQC' . . . 17453 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 3 3 TYR H H 1 8.081 0.03 . 1 . . . . A 3 TYR H . 17453 1 2 . 1 1 3 3 TYR N N 15 119.535 0.5 . 1 . . . . A 3 TYR N . 17453 1 3 . 1 1 4 4 SER H H 1 8.299 0.03 . 1 . . . . A 4 SER H . 17453 1 4 . 1 1 4 4 SER N N 15 117.688 0.5 . 1 . . . . A 4 SER N . 17453 1 5 . 1 1 5 5 SER H H 1 8.123 0.03 . 1 . . . . A 5 SER H . 17453 1 6 . 1 1 5 5 SER N N 15 114.930 0.5 . 1 . . . . A 5 SER N . 17453 1 7 . 1 1 6 6 ASP H H 1 7.682 0.03 . 1 . . . . A 6 ASP H . 17453 1 8 . 1 1 6 6 ASP N N 15 122.288 0.5 . 1 . . . . A 6 ASP N . 17453 1 9 . 1 1 7 7 THR H H 1 7.975 0.03 . 1 . . . . A 7 THR H . 17453 1 10 . 1 1 7 7 THR N N 15 110.391 0.5 . 1 . . . . A 7 THR N . 17453 1 11 . 1 1 8 8 THR H H 1 9.270 0.03 . 1 . . . . A 8 THR H . 17453 1 12 . 1 1 8 8 THR N N 15 117.872 0.5 . 1 . . . . A 8 THR N . 17453 1 13 . 1 1 10 10 CYS H H 1 9.116 0.03 . 1 . . . . A 10 CYS H . 17453 1 14 . 1 1 10 10 CYS N N 15 118.864 0.5 . 1 . . . . A 10 CYS N . 17453 1 15 . 1 1 11 11 CYS H H 1 9.175 0.03 . 1 . . . . A 11 CYS H . 17453 1 16 . 1 1 11 11 CYS N N 15 117.401 0.5 . 1 . . . . A 11 CYS N . 17453 1 17 . 1 1 12 12 PHE H H 1 9.305 0.03 . 1 . . . . A 12 PHE H . 17453 1 18 . 1 1 12 12 PHE N N 15 120.239 0.5 . 1 . . . . A 12 PHE N . 17453 1 19 . 1 1 13 13 ALA H H 1 7.636 0.03 . 1 . . . . A 13 ALA H . 17453 1 20 . 1 1 13 13 ALA N N 15 122.330 0.5 . 1 . . . . A 13 ALA N . 17453 1 21 . 1 1 14 14 TYR H H 1 8.110 0.03 . 1 . . . . A 14 TYR H . 17453 1 22 . 1 1 14 14 TYR N N 15 113.347 0.5 . 1 . . . . A 14 TYR N . 17453 1 23 . 1 1 15 15 ILE H H 1 9.138 0.03 . 1 . . . . A 15 ILE H . 17453 1 24 . 1 1 15 15 ILE N N 15 123.848 0.5 . 1 . . . . A 15 ILE N . 17453 1 25 . 1 1 16 16 ALA H H 1 8.567 0.03 . 1 . . . . A 16 ALA H . 17453 1 26 . 1 1 16 16 ALA N N 15 127.510 0.5 . 1 . . . . A 16 ALA N . 17453 1 27 . 1 1 17 17 ARG H H 1 7.548 0.03 . 1 . . . . A 17 ARG H . 17453 1 28 . 1 1 17 17 ARG N N 15 117.356 0.5 . 1 . . . . A 17 ARG N . 17453 1 29 . 1 1 21 21 ARG H H 1 8.532 0.03 . 1 . . . . A 21 ARG H . 17453 1 30 . 1 1 21 21 ARG N N 15 128.221 0.5 . 1 . . . . A 21 ARG N . 17453 1 31 . 1 1 22 22 ALA H H 1 8.647 0.03 . 1 . . . . A 22 ALA H . 17453 1 32 . 1 1 22 22 ALA N N 15 118.458 0.5 . 1 . . . . A 22 ALA N . 17453 1 33 . 1 1 23 23 HIS H H 1 7.770 0.03 . 1 . . . . A 23 HIS H . 17453 1 34 . 1 1 23 23 HIS N N 15 113.436 0.5 . 1 . . . . A 23 HIS N . 17453 1 35 . 1 1 24 24 ILE H H 1 7.605 0.03 . 1 . . . . A 24 ILE H . 17453 1 36 . 1 1 24 24 ILE N N 15 119.475 0.5 . 1 . . . . A 24 ILE N . 17453 1 37 . 1 1 25 25 LYS H H 1 9.401 0.03 . 1 . . . . A 25 LYS H . 17453 1 38 . 1 1 25 25 LYS N N 15 124.823 0.5 . 1 . . . . A 25 LYS N . 17453 1 39 . 1 1 26 26 GLU H H 1 7.972 0.03 . 1 . . . . A 26 GLU H . 17453 1 40 . 1 1 26 26 GLU N N 15 114.965 0.5 . 1 . . . . A 26 GLU N . 17453 1 41 . 1 1 27 27 TYR H H 1 8.389 0.03 . 1 . . . . A 27 TYR H . 17453 1 42 . 1 1 27 27 TYR N N 15 117.043 0.5 . 1 . . . . A 27 TYR N . 17453 1 43 . 1 1 28 28 PHE H H 1 8.528 0.03 . 1 . . . . A 28 PHE H . 17453 1 44 . 1 1 28 28 PHE N N 15 114.773 0.5 . 1 . . . . A 28 PHE N . 17453 1 45 . 1 1 29 29 TYR H H 1 8.995 0.03 . 1 . . . . A 29 TYR H . 17453 1 46 . 1 1 29 29 TYR N N 15 119.398 0.5 . 1 . . . . A 29 TYR N . 17453 1 47 . 1 1 30 30 THR H H 1 8.083 0.03 . 1 . . . . A 30 THR H . 17453 1 48 . 1 1 30 30 THR N N 15 111.130 0.5 . 1 . . . . A 30 THR N . 17453 1 49 . 1 1 31 31 SER H H 1 9.753 0.03 . 1 . . . . A 31 SER H . 17453 1 50 . 1 1 31 31 SER N N 15 115.139 0.5 . 1 . . . . A 31 SER N . 17453 1 51 . 1 1 32 32 GLY H H 1 9.096 0.03 . 1 . . . . A 32 GLY H . 17453 1 52 . 1 1 32 32 GLY N N 15 118.978 0.5 . 1 . . . . A 32 GLY N . 17453 1 53 . 1 1 33 33 LYS H H 1 7.991 0.03 . 1 . . . . A 33 LYS H . 17453 1 54 . 1 1 33 33 LYS N N 15 117.041 0.5 . 1 . . . . A 33 LYS N . 17453 1 55 . 1 1 34 34 CYS H H 1 7.370 0.03 . 1 . . . . A 34 CYS H . 17453 1 56 . 1 1 34 34 CYS N N 15 116.415 0.5 . 1 . . . . A 34 CYS N . 17453 1 57 . 1 1 35 35 SER H H 1 8.771 0.03 . 1 . . . . A 35 SER H . 17453 1 58 . 1 1 35 35 SER N N 15 117.817 0.5 . 1 . . . . A 35 SER N . 17453 1 59 . 1 1 36 36 ASN H H 1 8.152 0.03 . 1 . . . . A 36 ASN H . 17453 1 60 . 1 1 36 36 ASN N N 15 118.406 0.5 . 1 . . . . A 36 ASN N . 17453 1 61 . 1 1 38 38 ALA H H 1 8.179 0.03 . 1 . . . . A 38 ALA H . 17453 1 62 . 1 1 38 38 ALA N N 15 121.530 0.5 . 1 . . . . A 38 ALA N . 17453 1 63 . 1 1 39 39 VAL H H 1 8.133 0.03 . 1 . . . . A 39 VAL H . 17453 1 64 . 1 1 39 39 VAL N N 15 120.393 0.5 . 1 . . . . A 39 VAL N . 17453 1 65 . 1 1 40 40 VAL H H 1 8.766 0.03 . 1 . . . . A 40 VAL H . 17453 1 66 . 1 1 40 40 VAL N N 15 126.255 0.5 . 1 . . . . A 40 VAL N . 17453 1 67 . 1 1 41 41 PHE H H 1 9.084 0.03 . 1 . . . . A 41 PHE H . 17453 1 68 . 1 1 41 41 PHE N N 15 123.455 0.5 . 1 . . . . A 41 PHE N . 17453 1 69 . 1 1 42 42 VAL H H 1 8.861 0.03 . 1 . . . . A 42 VAL H . 17453 1 70 . 1 1 42 42 VAL N N 15 124.027 0.5 . 1 . . . . A 42 VAL N . 17453 1 71 . 1 1 43 43 THR H H 1 9.364 0.03 . 1 . . . . A 43 THR H . 17453 1 72 . 1 1 43 43 THR N N 15 118.255 0.5 . 1 . . . . A 43 THR N . 17453 1 73 . 1 1 44 44 ARG H H 1 8.499 0.03 . 1 . . . . A 44 ARG H . 17453 1 74 . 1 1 44 44 ARG N N 15 118.579 0.5 . 1 . . . . A 44 ARG N . 17453 1 75 . 1 1 45 45 LYS H H 1 7.632 0.03 . 1 . . . . A 45 LYS H . 17453 1 76 . 1 1 45 45 LYS N N 15 116.972 0.5 . 1 . . . . A 45 LYS N . 17453 1 77 . 1 1 46 46 ASN H H 1 8.289 0.03 . 1 . . . . A 46 ASN H . 17453 1 78 . 1 1 46 46 ASN N N 15 114.914 0.5 . 1 . . . . A 46 ASN N . 17453 1 79 . 1 1 47 47 ARG H H 1 7.474 0.03 . 1 . . . . A 47 ARG H . 17453 1 80 . 1 1 47 47 ARG N N 15 118.441 0.5 . 1 . . . . A 47 ARG N . 17453 1 81 . 1 1 48 48 GLN H H 1 8.820 0.03 . 1 . . . . A 48 GLN H . 17453 1 82 . 1 1 48 48 GLN N N 15 123.561 0.5 . 1 . . . . A 48 GLN N . 17453 1 83 . 1 1 49 49 VAL H H 1 8.972 0.03 . 1 . . . . A 49 VAL H . 17453 1 84 . 1 1 49 49 VAL N N 15 123.147 0.5 . 1 . . . . A 49 VAL N . 17453 1 85 . 1 1 50 50 CYS H H 1 9.030 0.03 . 1 . . . . A 50 CYS H . 17453 1 86 . 1 1 50 50 CYS N N 15 125.424 0.5 . 1 . . . . A 50 CYS N . 17453 1 87 . 1 1 51 51 ALA H H 1 9.806 0.03 . 1 . . . . A 51 ALA H . 17453 1 88 . 1 1 51 51 ALA N N 15 124.859 0.5 . 1 . . . . A 51 ALA N . 17453 1 89 . 1 1 52 52 ASN H H 1 8.202 0.03 . 1 . . . . A 52 ASN H . 17453 1 90 . 1 1 52 52 ASN N N 15 120.149 0.5 . 1 . . . . A 52 ASN N . 17453 1 91 . 1 1 54 54 GLU H H 1 7.567 0.03 . 1 . . . . A 54 GLU H . 17453 1 92 . 1 1 54 54 GLU N N 15 113.847 0.5 . 1 . . . . A 54 GLU N . 17453 1 93 . 1 1 55 55 LYS H H 1 7.237 0.03 . 1 . . . . A 55 LYS H . 17453 1 94 . 1 1 55 55 LYS N N 15 117.814 0.5 . 1 . . . . A 55 LYS N . 17453 1 95 . 1 1 56 56 LYS H H 1 8.781 0.03 . 1 . . . . A 56 LYS H . 17453 1 96 . 1 1 56 56 LYS N N 15 125.069 0.5 . 1 . . . . A 56 LYS N . 17453 1 97 . 1 1 57 57 TRP H H 1 8.123 0.03 . 1 . . . . A 57 TRP H . 17453 1 98 . 1 1 57 57 TRP N N 15 115.108 0.5 . 1 . . . . A 57 TRP N . 17453 1 99 . 1 1 59 59 ARG H H 1 7.213 0.03 . 1 . . . . A 59 ARG H . 17453 1 100 . 1 1 59 59 ARG N N 15 118.397 0.5 . 1 . . . . A 59 ARG N . 17453 1 101 . 1 1 60 60 GLU H H 1 8.339 0.03 . 1 . . . . A 60 GLU H . 17453 1 102 . 1 1 60 60 GLU N N 15 118.527 0.5 . 1 . . . . A 60 GLU N . 17453 1 103 . 1 1 61 61 TYR H H 1 8.571 0.03 . 1 . . . . A 61 TYR H . 17453 1 104 . 1 1 61 61 TYR N N 15 122.302 0.5 . 1 . . . . A 61 TYR N . 17453 1 105 . 1 1 62 62 ILE H H 1 8.384 0.03 . 1 . . . . A 62 ILE H . 17453 1 106 . 1 1 62 62 ILE N N 15 119.491 0.5 . 1 . . . . A 62 ILE N . 17453 1 107 . 1 1 63 63 ASN H H 1 7.893 0.03 . 1 . . . . A 63 ASN H . 17453 1 108 . 1 1 63 63 ASN N N 15 118.212 0.5 . 1 . . . . A 63 ASN N . 17453 1 109 . 1 1 64 64 SER H H 1 7.909 0.03 . 1 . . . . A 64 SER H . 17453 1 110 . 1 1 64 64 SER N N 15 113.936 0.5 . 1 . . . . A 64 SER N . 17453 1 111 . 1 1 65 65 LEU H H 1 7.948 0.03 . 1 . . . . A 65 LEU H . 17453 1 112 . 1 1 65 65 LEU N N 15 122.865 0.5 . 1 . . . . A 65 LEU N . 17453 1 113 . 1 1 66 66 GLU H H 1 8.076 0.03 . 1 . . . . A 66 GLU H . 17453 1 114 . 1 1 66 66 GLU N N 15 114.599 0.5 . 1 . . . . A 66 GLU N . 17453 1 115 . 1 1 67 67 MET H H 1 8.044 0.03 . 1 . . . . A 67 MET H . 17453 1 116 . 1 1 67 67 MET N N 15 121.849 0.5 . 1 . . . . A 67 MET N . 17453 1 117 . 1 1 68 68 SER N N 15 122.500 0.5 . 1 . . . . A 68 SER N . 17453 1 stop_ save_