################################### # 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 52248 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name PICK1_shifts_no_a7 _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 $chem_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' . . . 52248 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $software_3 . . 52248 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 6 6 GLY H H 1 8.088 0.000 . . . . . . . 21 GLY H . 52248 1 2 . 1 . 1 6 6 GLY N N 15 108.665 0.000 . . . . . . . 21 GLY N . 52248 1 3 . 1 . 1 7 7 LYS H H 1 8.137 0.000 . . . . . . . 22 LYS H . 52248 1 4 . 1 . 1 7 7 LYS N N 15 117.776 0.000 . . . . . . . 22 LYS N . 52248 1 5 . 1 . 1 8 8 VAL H H 1 8.907 0.000 . . . . . . . 23 VAL H . 52248 1 6 . 1 . 1 8 8 VAL N N 15 121.641 0.000 . . . . . . . 23 VAL N . 52248 1 7 . 1 . 1 9 9 THR H H 1 8.853 0.000 . . . . . . . 24 THR H . 52248 1 8 . 1 . 1 9 9 THR N N 15 125.951 0.000 . . . . . . . 24 THR N . 52248 1 9 . 1 . 1 10 10 LEU H H 1 9.242 0.000 . . . . . . . 25 LEU H . 52248 1 10 . 1 . 1 10 10 LEU N N 15 128.032 0.000 . . . . . . . 25 LEU N . 52248 1 11 . 1 . 1 11 11 GLN H H 1 8.549 0.000 . . . . . . . 26 GLN H . 52248 1 12 . 1 . 1 11 11 GLN N N 15 121.039 0.000 . . . . . . . 26 GLN N . 52248 1 13 . 1 . 1 12 12 LYS H H 1 8.237 0.000 . . . . . . . 27 LYS H . 52248 1 14 . 1 . 1 12 12 LYS N N 15 119.840 0.000 . . . . . . . 27 LYS N . 52248 1 15 . 1 . 1 13 13 ASP H H 1 8.903 0.000 . . . . . . . 28 ASP H . 52248 1 16 . 1 . 1 13 13 ASP N N 15 120.717 0.000 . . . . . . . 28 ASP N . 52248 1 17 . 1 . 1 14 14 ALA H H 1 8.345 0.000 . . . . . . . 29 ALA H . 52248 1 18 . 1 . 1 14 14 ALA N N 15 119.067 0.000 . . . . . . . 29 ALA N . 52248 1 19 . 1 . 1 15 15 GLN H H 1 8.331 0.000 . . . . . . . 30 GLN H . 52248 1 20 . 1 . 1 15 15 GLN N N 15 117.512 0.000 . . . . . . . 30 GLN N . 52248 1 21 . 1 . 1 16 16 ASN H H 1 8.539 0.000 . . . . . . . 31 ASN H . 52248 1 22 . 1 . 1 16 16 ASN N N 15 115.675 0.000 . . . . . . . 31 ASN N . 52248 1 23 . 1 . 1 17 17 LEU H H 1 8.129 0.000 . . . . . . . 32 LEU H . 52248 1 24 . 1 . 1 17 17 LEU N N 15 118.848 0.000 . . . . . . . 32 LEU N . 52248 1 25 . 1 . 1 18 18 ILE H H 1 11.591 0.000 . . . . . . . 33 ILE H . 52248 1 26 . 1 . 1 18 18 ILE N N 15 117.661 0.000 . . . . . . . 33 ILE N . 52248 1 27 . 1 . 1 19 19 GLY H H 1 9.876 0.000 . . . . . . . 34 GLY H . 52248 1 28 . 1 . 1 19 19 GLY N N 15 111.230 0.000 . . . . . . . 34 GLY N . 52248 1 29 . 1 . 1 20 20 ILE H H 1 7.786 0.000 . . . . . . . 35 ILE H . 52248 1 30 . 1 . 1 20 20 ILE N N 15 112.174 0.000 . . . . . . . 35 ILE N . 52248 1 31 . 1 . 1 21 21 SER H H 1 8.916 0.000 . . . . . . . 36 SER H . 52248 1 32 . 1 . 1 21 21 SER N N 15 114.857 0.000 . . . . . . . 36 SER N . 52248 1 33 . 1 . 1 22 22 ILE H H 1 9.035 0.000 . . . . . . . 37 ILE H . 52248 1 34 . 1 . 1 22 22 ILE N N 15 116.758 0.000 . . . . . . . 37 ILE N . 52248 1 35 . 1 . 1 23 23 GLY H H 1 8.997 0.000 . . . . . . . 38 GLY H . 52248 1 36 . 1 . 1 23 23 GLY N N 15 110.074 0.000 . . . . . . . 38 GLY N . 52248 1 37 . 1 . 1 24 24 GLY H H 1 8.730 0.000 . . . . . . . 39 GLY H . 52248 1 38 . 1 . 1 24 24 GLY N N 15 106.351 0.000 . . . . . . . 39 GLY N . 52248 1 39 . 1 . 1 25 25 GLY H H 1 8.266 0.000 . . . . . . . 40 GLY H . 52248 1 40 . 1 . 1 25 25 GLY N N 15 111.196 0.000 . . . . . . . 40 GLY N . 52248 1 41 . 1 . 1 26 26 ALA H H 1 7.916 0.000 . . . . . . . 41 ALA H . 52248 1 42 . 1 . 1 26 26 ALA N N 15 123.534 0.000 . . . . . . . 41 ALA N . 52248 1 43 . 1 . 1 27 27 GLN H H 1 7.968 0.000 . . . . . . . 42 GLN H . 52248 1 44 . 1 . 1 27 27 GLN N N 15 119.522 0.000 . . . . . . . 42 GLN N . 52248 1 45 . 1 . 1 28 28 TYR H H 1 7.829 0.000 . . . . . . . 43 TYR H . 52248 1 46 . 1 . 1 28 28 TYR N N 15 120.686 0.000 . . . . . . . 43 TYR N . 52248 1 47 . 1 . 1 29 29 CYS H H 1 7.608 0.000 . . . . . . . 44 CYS H . 52248 1 48 . 1 . 1 29 29 CYS N N 15 119.212 0.000 . . . . . . . 44 CYS N . 52248 1 49 . 1 . 1 31 31 CYS H H 1 7.838 0.000 . . . . . . . 46 CYS H . 52248 1 50 . 1 . 1 31 31 CYS N N 15 117.442 0.000 . . . . . . . 46 CYS N . 52248 1 51 . 1 . 1 32 32 LEU H H 1 8.593 0.000 . . . . . . . 47 LEU H . 52248 1 52 . 1 . 1 32 32 LEU N N 15 124.286 0.000 . . . . . . . 47 LEU N . 52248 1 53 . 1 . 1 33 33 TYR H H 1 8.692 0.000 . . . . . . . 48 TYR H . 52248 1 54 . 1 . 1 33 33 TYR N N 15 118.309 0.000 . . . . . . . 48 TYR N . 52248 1 55 . 1 . 1 34 34 ILE H H 1 8.986 0.000 . . . . . . . 49 ILE H . 52248 1 56 . 1 . 1 34 34 ILE N N 15 119.785 0.000 . . . . . . . 49 ILE N . 52248 1 57 . 1 . 1 35 35 VAL H H 1 9.078 0.000 . . . . . . . 50 VAL H . 52248 1 58 . 1 . 1 35 35 VAL N N 15 131.179 0.000 . . . . . . . 50 VAL N . 52248 1 59 . 1 . 1 36 36 GLN H H 1 7.240 0.000 . . . . . . . 51 GLN H . 52248 1 60 . 1 . 1 36 36 GLN N N 15 117.406 0.000 . . . . . . . 51 GLN N . 52248 1 61 . 1 . 1 37 37 VAL H H 1 8.472 0.000 . . . . . . . 52 VAL H . 52248 1 62 . 1 . 1 37 37 VAL N N 15 123.167 0.000 . . . . . . . 52 VAL N . 52248 1 63 . 1 . 1 38 38 PHE H H 1 8.770 0.000 . . . . . . . 53 PHE H . 52248 1 64 . 1 . 1 38 38 PHE N N 15 127.647 0.000 . . . . . . . 53 PHE N . 52248 1 65 . 1 . 1 39 39 ASP H H 1 8.902 0.000 . . . . . . . 54 ASP H . 52248 1 66 . 1 . 1 39 39 ASP N N 15 122.641 0.000 . . . . . . . 54 ASP N . 52248 1 67 . 1 . 1 40 40 ASN H H 1 9.327 0.000 . . . . . . . 55 ASN H . 52248 1 68 . 1 . 1 40 40 ASN N N 15 114.010 0.000 . . . . . . . 55 ASN N . 52248 1 69 . 1 . 1 41 41 THR H H 1 7.145 0.000 . . . . . . . 56 THR H . 52248 1 70 . 1 . 1 41 41 THR N N 15 108.172 0.000 . . . . . . . 56 THR N . 52248 1 71 . 1 . 1 43 43 ALA H H 1 8.910 0.000 . . . . . . . 58 ALA H . 52248 1 72 . 1 . 1 43 43 ALA N N 15 116.911 0.000 . . . . . . . 58 ALA N . 52248 1 73 . 1 . 1 44 44 ALA H H 1 7.678 0.000 . . . . . . . 59 ALA H . 52248 1 74 . 1 . 1 44 44 ALA N N 15 123.360 0.000 . . . . . . . 59 ALA N . 52248 1 75 . 1 . 1 45 45 LEU H H 1 8.593 0.000 . . . . . . . 60 LEU H . 52248 1 76 . 1 . 1 45 45 LEU N N 15 118.585 0.000 . . . . . . . 60 LEU N . 52248 1 77 . 1 . 1 46 46 ASP H H 1 7.624 0.000 . . . . . . . 61 ASP H . 52248 1 78 . 1 . 1 46 46 ASP N N 15 117.486 0.000 . . . . . . . 61 ASP N . 52248 1 79 . 1 . 1 47 47 GLY H H 1 7.259 0.000 . . . . . . . 62 GLY H . 52248 1 80 . 1 . 1 47 47 GLY N N 15 103.248 0.000 . . . . . . . 62 GLY N . 52248 1 81 . 1 . 1 48 48 THR H H 1 8.331 0.000 . . . . . . . 63 THR H . 52248 1 82 . 1 . 1 48 48 THR N N 15 117.512 0.000 . . . . . . . 63 THR N . 52248 1 83 . 1 . 1 49 49 VAL H H 1 8.035 0.000 . . . . . . . 64 VAL H . 52248 1 84 . 1 . 1 49 49 VAL N N 15 113.647 0.000 . . . . . . . 64 VAL N . 52248 1 85 . 1 . 1 50 50 ALA H H 1 8.676 0.000 . . . . . . . 65 ALA H . 52248 1 86 . 1 . 1 50 50 ALA N N 15 123.948 0.000 . . . . . . . 65 ALA N . 52248 1 87 . 1 . 1 51 51 ALA H H 1 8.447 0.000 . . . . . . . 66 ALA H . 52248 1 88 . 1 . 1 51 51 ALA N N 15 120.605 0.000 . . . . . . . 66 ALA N . 52248 1 89 . 1 . 1 52 52 GLY H H 1 9.488 0.000 . . . . . . . 67 GLY H . 52248 1 90 . 1 . 1 52 52 GLY N N 15 113.244 0.000 . . . . . . . 67 GLY N . 52248 1 91 . 1 . 1 53 53 ASP H H 1 7.932 0.000 . . . . . . . 68 ASP H . 52248 1 92 . 1 . 1 53 53 ASP N N 15 120.757 0.000 . . . . . . . 68 ASP N . 52248 1 93 . 1 . 1 54 54 GLU H H 1 8.472 0.000 . . . . . . . 69 GLU H . 52248 1 94 . 1 . 1 54 54 GLU N N 15 123.167 0.000 . . . . . . . 69 GLU N . 52248 1 95 . 1 . 1 55 55 ILE H H 1 8.584 0.000 . . . . . . . 70 ILE H . 52248 1 96 . 1 . 1 55 55 ILE N N 15 125.202 0.000 . . . . . . . 70 ILE N . 52248 1 97 . 1 . 1 56 56 THR H H 1 9.150 0.000 . . . . . . . 71 THR H . 52248 1 98 . 1 . 1 56 56 THR N N 15 115.273 0.000 . . . . . . . 71 THR N . 52248 1 99 . 1 . 1 57 57 GLY H H 1 7.793 0.000 . . . . . . . 72 GLY H . 52248 1 100 . 1 . 1 57 57 GLY N N 15 111.316 0.000 . . . . . . . 72 GLY N . 52248 1 101 . 1 . 1 58 58 VAL H H 1 8.382 0.000 . . . . . . . 73 VAL H . 52248 1 102 . 1 . 1 58 58 VAL N N 15 119.704 0.000 . . . . . . . 73 VAL N . 52248 1 103 . 1 . 1 59 59 ASN H H 1 10.353 0.000 . . . . . . . 74 ASN H . 52248 1 104 . 1 . 1 59 59 ASN N N 15 127.619 0.000 . . . . . . . 74 ASN N . 52248 1 105 . 1 . 1 60 60 GLY H H 1 8.935 0.000 . . . . . . . 75 GLY H . 52248 1 106 . 1 . 1 60 60 GLY N N 15 104.745 0.000 . . . . . . . 75 GLY N . 52248 1 107 . 1 . 1 61 61 ARG H H 1 7.838 0.000 . . . . . . . 76 ARG H . 52248 1 108 . 1 . 1 61 61 ARG N N 15 120.090 0.000 . . . . . . . 76 ARG N . 52248 1 109 . 1 . 1 63 63 ILE H H 1 7.682 0.000 . . . . . . . 78 ILE H . 52248 1 110 . 1 . 1 63 63 ILE N N 15 116.915 0.000 . . . . . . . 78 ILE N . 52248 1 111 . 1 . 1 64 64 LYS H H 1 7.851 0.000 . . . . . . . 79 LYS H . 52248 1 112 . 1 . 1 64 64 LYS N N 15 122.859 0.000 . . . . . . . 79 LYS N . 52248 1 113 . 1 . 1 65 65 GLY H H 1 9.003 0.000 . . . . . . . 80 GLY H . 52248 1 114 . 1 . 1 65 65 GLY N N 15 115.810 0.000 . . . . . . . 80 GLY N . 52248 1 115 . 1 . 1 66 66 LYS H H 1 7.776 0.000 . . . . . . . 81 LYS H . 52248 1 116 . 1 . 1 66 66 LYS N N 15 119.570 0.000 . . . . . . . 81 LYS N . 52248 1 117 . 1 . 1 67 67 THR H H 1 9.202 0.000 . . . . . . . 82 THR H . 52248 1 118 . 1 . 1 67 67 THR N N 15 112.049 0.000 . . . . . . . 82 THR N . 52248 1 119 . 1 . 1 68 68 LYS H H 1 9.099 0.000 . . . . . . . 83 LYS H . 52248 1 120 . 1 . 1 68 68 LYS N N 15 118.407 0.000 . . . . . . . 83 LYS N . 52248 1 121 . 1 . 1 69 69 VAL H H 1 7.353 0.000 . . . . . . . 84 VAL H . 52248 1 122 . 1 . 1 69 69 VAL N N 15 117.717 0.000 . . . . . . . 84 VAL N . 52248 1 123 . 1 . 1 70 70 GLU H H 1 7.692 0.000 . . . . . . . 85 GLU H . 52248 1 124 . 1 . 1 70 70 GLU N N 15 121.575 0.000 . . . . . . . 85 GLU N . 52248 1 125 . 1 . 1 71 71 VAL H H 1 8.378 0.000 . . . . . . . 86 VAL H . 52248 1 126 . 1 . 1 71 71 VAL N N 15 121.417 0.000 . . . . . . . 86 VAL N . 52248 1 127 . 1 . 1 72 72 ALA H H 1 8.489 0.000 . . . . . . . 87 ALA H . 52248 1 128 . 1 . 1 72 72 ALA N N 15 121.887 0.000 . . . . . . . 87 ALA N . 52248 1 129 . 1 . 1 73 73 LYS H H 1 7.915 0.000 . . . . . . . 88 LYS H . 52248 1 130 . 1 . 1 73 73 LYS N N 15 118.112 0.000 . . . . . . . 88 LYS N . 52248 1 131 . 1 . 1 74 74 MET H H 1 7.737 0.000 . . . . . . . 89 MET H . 52248 1 132 . 1 . 1 74 74 MET N N 15 117.737 0.000 . . . . . . . 89 MET N . 52248 1 133 . 1 . 1 75 75 ILE H H 1 8.053 0.000 . . . . . . . 90 ILE H . 52248 1 134 . 1 . 1 75 75 ILE N N 15 118.099 0.000 . . . . . . . 90 ILE N . 52248 1 135 . 1 . 1 76 76 GLN H H 1 9.061 0.000 . . . . . . . 91 GLN H . 52248 1 136 . 1 . 1 76 76 GLN N N 15 120.424 0.000 . . . . . . . 91 GLN N . 52248 1 137 . 1 . 1 77 77 GLU H H 1 7.764 0.000 . . . . . . . 92 GLU H . 52248 1 138 . 1 . 1 77 77 GLU N N 15 114.789 0.000 . . . . . . . 92 GLU N . 52248 1 139 . 1 . 1 78 78 VAL H H 1 7.100 0.000 . . . . . . . 93 VAL H . 52248 1 140 . 1 . 1 78 78 VAL N N 15 119.749 0.000 . . . . . . . 93 VAL N . 52248 1 141 . 1 . 1 79 79 LYS H H 1 8.745 0.000 . . . . . . . 94 LYS H . 52248 1 142 . 1 . 1 79 79 LYS N N 15 128.647 0.000 . . . . . . . 94 LYS N . 52248 1 143 . 1 . 1 80 80 GLY H H 1 8.601 0.000 . . . . . . . 95 GLY H . 52248 1 144 . 1 . 1 80 80 GLY N N 15 112.750 0.000 . . . . . . . 95 GLY N . 52248 1 145 . 1 . 1 81 81 GLU H H 1 8.378 0.000 . . . . . . . 96 GLU H . 52248 1 146 . 1 . 1 81 81 GLU N N 15 121.417 0.000 . . . . . . . 96 GLU N . 52248 1 147 . 1 . 1 82 82 VAL H H 1 9.815 0.000 . . . . . . . 97 VAL H . 52248 1 148 . 1 . 1 82 82 VAL N N 15 119.325 0.000 . . . . . . . 97 VAL N . 52248 1 149 . 1 . 1 83 83 THR H H 1 9.393 0.000 . . . . . . . 98 THR H . 52248 1 150 . 1 . 1 83 83 THR N N 15 125.179 0.000 . . . . . . . 98 THR N . 52248 1 151 . 1 . 1 84 84 ILE H H 1 9.344 0.000 . . . . . . . 99 ILE H . 52248 1 152 . 1 . 1 84 84 ILE N N 15 128.272 0.000 . . . . . . . 99 ILE N . 52248 1 153 . 1 . 1 85 85 HIS H H 1 8.605 0.000 . . . . . . . 100 HIS H . 52248 1 154 . 1 . 1 85 85 HIS N N 15 128.340 0.000 . . . . . . . 100 HIS N . 52248 1 155 . 1 . 1 86 86 TYR H H 1 8.378 0.000 . . . . . . . 101 TYR H . 52248 1 156 . 1 . 1 86 86 TYR N N 15 121.417 0.000 . . . . . . . 101 TYR N . 52248 1 157 . 1 . 1 87 87 ASN H H 1 9.231 0.000 . . . . . . . 102 ASN H . 52248 1 158 . 1 . 1 87 87 ASN N N 15 116.345 0.000 . . . . . . . 102 ASN N . 52248 1 159 . 1 . 1 88 88 LYS H H 1 9.137 0.000 . . . . . . . 103 LYS H . 52248 1 160 . 1 . 1 88 88 LYS N N 15 124.358 0.000 . . . . . . . 103 LYS N . 52248 1 161 . 1 . 1 89 89 LEU H H 1 9.139 0.000 . . . . . . . 104 LEU H . 52248 1 162 . 1 . 1 89 89 LEU N N 15 125.023 0.000 . . . . . . . 104 LEU N . 52248 1 stop_ save_