################################### # 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 52202 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name rmGR3-CTD _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' . . . 52202 1 2 '3D HNCA' . . . 52202 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 1 $software_1 . . 52202 1 2 $software_2 . . 52202 1 3 $software_3 . . 52202 1 4 $software_4 . . 52202 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 1 1 PRO CA C 13 63.256 0.00 . . . . . . . 830 PRO CA . 52202 1 2 . 1 . 1 2 2 GLN H H 1 8.648 0.00 . . . . . . . 831 GLN H . 52202 1 3 . 1 . 1 2 2 GLN CA C 13 55.675 0.00 . . . . . . . 831 GLN CA . 52202 1 4 . 1 . 1 2 2 GLN N N 15 121.502 0.02 . . . . . . . 831 GLN N . 52202 1 5 . 1 . 1 3 3 LYS H H 1 8.499 0.00 . . . . . . . 832 LYS H . 52202 1 6 . 1 . 1 3 3 LYS CA C 13 56.387 0.02 . . . . . . . 832 LYS CA . 52202 1 7 . 1 . 1 3 3 LYS N N 15 123.173 0.02 . . . . . . . 832 LYS N . 52202 1 8 . 1 . 1 4 4 ASN H H 1 8.593 0.00 . . . . . . . 833 ASN H . 52202 1 9 . 1 . 1 4 4 ASN CA C 13 53.332 0.00 . . . . . . . 833 ASN CA . 52202 1 10 . 1 . 1 4 4 ASN N N 15 120.395 0.01 . . . . . . . 833 ASN N . 52202 1 11 . 1 . 1 5 5 VAL H H 1 8.201 0.00 . . . . . . . 834 VAL H . 52202 1 12 . 1 . 1 5 5 VAL CA C 13 62.449 0.01 . . . . . . . 834 VAL CA . 52202 1 13 . 1 . 1 5 5 VAL N N 15 121.331 0.01 . . . . . . . 834 VAL N . 52202 1 14 . 1 . 1 6 6 VAL H H 1 8.376 0.00 . . . . . . . 835 VAL H . 52202 1 15 . 1 . 1 6 6 VAL CA C 13 62.511 0.01 . . . . . . . 835 VAL CA . 52202 1 16 . 1 . 1 6 6 VAL N N 15 125.133 0.01 . . . . . . . 835 VAL N . 52202 1 17 . 1 . 1 7 7 THR H H 1 8.281 0.01 . . . . . . . 836 THR H . 52202 1 18 . 1 . 1 7 7 THR CA C 13 61.892 0.00 . . . . . . . 836 THR CA . 52202 1 19 . 1 . 1 7 7 THR N N 15 118.656 0.02 . . . . . . . 836 THR N . 52202 1 20 . 1 . 1 9 9 ARG H H 1 8.321 0.00 . . . . . . . 838 ARG H . 52202 1 21 . 1 . 1 9 9 ARG CA C 13 56.274 0.04 . . . . . . . 838 ARG CA . 52202 1 22 . 1 . 1 9 9 ARG N N 15 122.474 0.03 . . . . . . . 838 ARG N . 52202 1 23 . 1 . 1 10 10 LEU H H 1 8.146 0.00 . . . . . . . 839 LEU H . 52202 1 24 . 1 . 1 10 10 LEU CA C 13 55.324 0.01 . . . . . . . 839 LEU CA . 52202 1 25 . 1 . 1 10 10 LEU N N 15 123.092 0.02 . . . . . . . 839 LEU N . 52202 1 26 . 1 . 1 11 11 HIS H H 1 8.375 0.00 . . . . . . . 840 HIS H . 52202 1 27 . 1 . 1 11 11 HIS CA C 13 56.257 0.02 . . . . . . . 840 HIS CA . 52202 1 28 . 1 . 1 11 11 HIS N N 15 120.244 0.01 . . . . . . . 840 HIS N . 52202 1 29 . 1 . 1 12 12 LEU H H 1 8.407 0.00 . . . . . . . 841 LEU H . 52202 1 30 . 1 . 1 12 12 LEU CA C 13 55.355 0.03 . . . . . . . 841 LEU CA . 52202 1 31 . 1 . 1 12 12 LEU N N 15 123.002 0.03 . . . . . . . 841 LEU N . 52202 1 32 . 1 . 1 13 13 ASN H H 1 8.533 0.01 . . . . . . . 842 ASN H . 52202 1 33 . 1 . 1 13 13 ASN CA C 13 53.215 0.01 . . . . . . . 842 ASN CA . 52202 1 34 . 1 . 1 13 13 ASN N N 15 119.195 0.05 . . . . . . . 842 ASN N . 52202 1 35 . 1 . 1 14 14 ARG H H 1 8.205 0.01 . . . . . . . 843 ARG H . 52202 1 36 . 1 . 1 14 14 ARG CA C 13 56.553 0.03 . . . . . . . 843 ARG CA . 52202 1 37 . 1 . 1 14 14 ARG N N 15 121.164 0.06 . . . . . . . 843 ARG N . 52202 1 38 . 1 . 1 15 15 PHE H H 1 8.244 0.00 . . . . . . . 844 PHE H . 52202 1 39 . 1 . 1 15 15 PHE CA C 13 57.568 0.01 . . . . . . . 844 PHE CA . 52202 1 40 . 1 . 1 15 15 PHE N N 15 120.235 0.02 . . . . . . . 844 PHE N . 52202 1 41 . 1 . 1 16 16 SER H H 1 8.152 0.00 . . . . . . . 845 SER H . 52202 1 42 . 1 . 1 16 16 SER CA C 13 58.097 0.05 . . . . . . . 845 SER CA . 52202 1 43 . 1 . 1 16 16 SER N N 15 117.127 0.04 . . . . . . . 845 SER N . 52202 1 44 . 1 . 1 17 17 VAL H H 1 8.297 0.00 . . . . . . . 846 VAL H . 52202 1 45 . 1 . 1 17 17 VAL CA C 13 62.353 0.02 . . . . . . . 846 VAL CA . 52202 1 46 . 1 . 1 17 17 VAL N N 15 121.832 0.02 . . . . . . . 846 VAL N . 52202 1 47 . 1 . 1 18 18 SER H H 1 8.442 0.01 . . . . . . . 847 SER H . 52202 1 48 . 1 . 1 18 18 SER CA C 13 58.432 0.00 . . . . . . . 847 SER CA . 52202 1 49 . 1 . 1 18 18 SER N N 15 118.891 0.01 . . . . . . . 847 SER N . 52202 1 50 . 1 . 1 19 19 GLY H H 1 8.460 0.01 . . . . . . . 848 GLY H . 52202 1 51 . 1 . 1 19 19 GLY CA C 13 45.361 0.00 . . . . . . . 848 GLY CA . 52202 1 52 . 1 . 1 19 19 GLY N N 15 111.376 0.04 . . . . . . . 848 GLY N . 52202 1 53 . 1 . 1 20 20 THR H H 1 8.109 0.00 . . . . . . . 849 THR H . 52202 1 54 . 1 . 1 20 20 THR CA C 13 61.742 0.00 . . . . . . . 849 THR CA . 52202 1 55 . 1 . 1 20 20 THR N N 15 113.757 0.01 . . . . . . . 849 THR N . 52202 1 56 . 1 . 1 21 21 ALA H H 1 8.443 0.01 . . . . . . . 850 ALA H . 52202 1 57 . 1 . 1 21 21 ALA CA C 13 52.654 0.02 . . . . . . . 850 ALA CA . 52202 1 58 . 1 . 1 21 21 ALA N N 15 126.790 0.06 . . . . . . . 850 ALA N . 52202 1 59 . 1 . 1 22 22 THR H H 1 8.259 0.00 . . . . . . . 851 THR H . 52202 1 60 . 1 . 1 22 22 THR CA C 13 61.911 0.02 . . . . . . . 851 THR CA . 52202 1 61 . 1 . 1 22 22 THR N N 15 114.095 0.02 . . . . . . . 851 THR N . 52202 1 62 . 1 . 1 23 23 THR H H 1 8.138 0.00 . . . . . . . 852 THR H . 52202 1 63 . 1 . 1 23 23 THR CA C 13 61.844 0.00 . . . . . . . 852 THR CA . 52202 1 64 . 1 . 1 23 23 THR N N 15 116.371 0.04 . . . . . . . 852 THR N . 52202 1 65 . 1 . 1 24 24 TYR CA C 13 58.130 0.00 . . . . . . . 853 TYR CA . 52202 1 66 . 1 . 1 25 25 SER H H 1 8.262 0.00 . . . . . . . 854 SER H . 52202 1 67 . 1 . 1 25 25 SER CA C 13 58.169 0.04 . . . . . . . 854 SER CA . 52202 1 68 . 1 . 1 25 25 SER N N 15 117.947 0.01 . . . . . . . 854 SER N . 52202 1 69 . 1 . 1 26 26 GLN H H 1 8.453 0.00 . . . . . . . 855 GLN H . 52202 1 70 . 1 . 1 26 26 GLN CA C 13 56.143 0.03 . . . . . . . 855 GLN CA . 52202 1 71 . 1 . 1 26 26 GLN N N 15 122.650 0.02 . . . . . . . 855 GLN N . 52202 1 72 . 1 . 1 27 27 SER H H 1 8.396 0.01 . . . . . . . 856 SER H . 52202 1 73 . 1 . 1 27 27 SER CA C 13 58.458 0.01 . . . . . . . 856 SER CA . 52202 1 74 . 1 . 1 27 27 SER N N 15 116.831 0.02 . . . . . . . 856 SER N . 52202 1 75 . 1 . 1 28 28 SER H H 1 8.388 0.00 . . . . . . . 857 SER H . 52202 1 76 . 1 . 1 28 28 SER CA C 13 58.433 0.01 . . . . . . . 857 SER CA . 52202 1 77 . 1 . 1 28 28 SER N N 15 118.137 0.05 . . . . . . . 857 SER N . 52202 1 78 . 1 . 1 29 29 ALA H H 1 8.334 0.01 . . . . . . . 858 ALA H . 52202 1 79 . 1 . 1 29 29 ALA CA C 13 52.791 0.02 . . . . . . . 858 ALA CA . 52202 1 80 . 1 . 1 29 29 ALA N N 15 125.722 0.03 . . . . . . . 858 ALA N . 52202 1 81 . 1 . 1 30 30 SER H H 1 8.328 0.00 . . . . . . . 859 SER H . 52202 1 82 . 1 . 1 30 30 SER CA C 13 58.466 0.01 . . . . . . . 859 SER CA . 52202 1 83 . 1 . 1 30 30 SER N N 15 114.892 0.04 . . . . . . . 859 SER N . 52202 1 84 . 1 . 1 31 31 THR H H 1 8.104 0.00 . . . . . . . 860 THR H . 52202 1 85 . 1 . 1 31 31 THR CA C 13 61.912 0.04 . . . . . . . 860 THR CA . 52202 1 86 . 1 . 1 31 31 THR N N 15 115.891 0.01 . . . . . . . 860 THR N . 52202 1 87 . 1 . 1 32 32 TYR H H 1 8.251 0.00 . . . . . . . 861 TYR H . 52202 1 88 . 1 . 1 32 32 TYR CA C 13 58.108 0.01 . . . . . . . 861 TYR CA . 52202 1 89 . 1 . 1 32 32 TYR N N 15 124.061 0.02 . . . . . . . 861 TYR N . 52202 1 90 . 1 . 1 33 33 VAL H H 1 8.031 0.00 . . . . . . . 862 VAL H . 52202 1 91 . 1 . 1 33 33 VAL CA C 13 59.221 0.00 . . . . . . . 862 VAL CA . 52202 1 92 . 1 . 1 33 33 VAL N N 15 127.431 0.06 . . . . . . . 862 VAL N . 52202 1 93 . 1 . 1 34 34 PRO CA C 13 62.924 0.00 . . . . . . . 863 PRO CA . 52202 1 94 . 1 . 1 35 35 THR H H 1 8.297 0.01 . . . . . . . 864 THR H . 52202 1 95 . 1 . 1 35 35 THR CA C 13 62.133 0.00 . . . . . . . 864 THR CA . 52202 1 96 . 1 . 1 35 35 THR N N 15 115.593 0.01 . . . . . . . 864 THR N . 52202 1 97 . 1 . 1 36 36 VAL H H 1 8.241 0.00 . . . . . . . 865 VAL H . 52202 1 98 . 1 . 1 36 36 VAL CA C 13 62.134 0.00 . . . . . . . 865 VAL CA . 52202 1 99 . 1 . 1 36 36 VAL N N 15 122.503 0.02 . . . . . . . 865 VAL N . 52202 1 100 . 1 . 1 39 39 GLY H H 1 8.559 0.00 . . . . . . . 868 GLY H . 52202 1 101 . 1 . 1 39 39 GLY CA C 13 45.528 0.01 . . . . . . . 868 GLY CA . 52202 1 102 . 1 . 1 39 39 GLY N N 15 109.235 0.01 . . . . . . . 868 GLY N . 52202 1 103 . 1 . 1 40 40 ARG H H 1 8.156 0.01 . . . . . . . 869 ARG H . 52202 1 104 . 1 . 1 40 40 ARG CA C 13 55.877 0.02 . . . . . . . 869 ARG CA . 52202 1 105 . 1 . 1 40 40 ARG N N 15 120.392 0.02 . . . . . . . 869 ARG N . 52202 1 106 . 1 . 1 41 41 GLU H H 1 8.635 0.00 . . . . . . . 870 GLU H . 52202 1 107 . 1 . 1 41 41 GLU CA C 13 56.772 0.08 . . . . . . . 870 GLU CA . 52202 1 108 . 1 . 1 41 41 GLU N N 15 122.399 0.06 . . . . . . . 870 GLU N . 52202 1 109 . 1 . 1 42 42 VAL H H 1 8.301 0.01 . . . . . . . 871 VAL H . 52202 1 110 . 1 . 1 42 42 VAL CA C 13 62.388 0.03 . . . . . . . 871 VAL CA . 52202 1 111 . 1 . 1 42 42 VAL N N 15 122.357 0.07 . . . . . . . 871 VAL N . 52202 1 112 . 1 . 1 43 43 LEU H H 1 8.413 0.01 . . . . . . . 872 LEU H . 52202 1 113 . 1 . 1 43 43 LEU CA C 13 55.013 0.01 . . . . . . . 872 LEU CA . 52202 1 114 . 1 . 1 43 43 LEU N N 15 126.638 0.02 . . . . . . . 872 LEU N . 52202 1 115 . 1 . 1 44 44 ASP H H 1 8.421 0.01 . . . . . . . 873 ASP H . 52202 1 116 . 1 . 1 44 44 ASP CA C 13 54.177 0.02 . . . . . . . 873 ASP CA . 52202 1 117 . 1 . 1 44 44 ASP N N 15 121.778 0.03 . . . . . . . 873 ASP N . 52202 1 118 . 1 . 1 45 45 SER H H 1 8.440 0.00 . . . . . . . 874 SER H . 52202 1 119 . 1 . 1 45 45 SER CA C 13 58.651 0.00 . . . . . . . 874 SER CA . 52202 1 120 . 1 . 1 45 45 SER N N 15 117.059 0.01 . . . . . . . 874 SER N . 52202 1 121 . 1 . 1 46 46 THR H H 1 8.411 0.00 . . . . . . . 875 THR H . 52202 1 122 . 1 . 1 46 46 THR CA C 13 62.574 0.01 . . . . . . . 875 THR CA . 52202 1 123 . 1 . 1 46 46 THR N N 15 115.864 0.02 . . . . . . . 875 THR N . 52202 1 124 . 1 . 1 47 47 THR H H 1 8.157 0.00 . . . . . . . 876 THR H . 52202 1 125 . 1 . 1 47 47 THR CA C 13 61.990 0.04 . . . . . . . 876 THR CA . 52202 1 126 . 1 . 1 47 47 THR N N 15 116.063 0.02 . . . . . . . 876 THR N . 52202 1 127 . 1 . 1 48 48 SER H H 1 8.352 0.00 . . . . . . . 877 SER H . 52202 1 128 . 1 . 1 48 48 SER CA C 13 58.311 0.02 . . . . . . . 877 SER CA . 52202 1 129 . 1 . 1 48 48 SER N N 15 118.410 0.02 . . . . . . . 877 SER N . 52202 1 130 . 1 . 1 49 49 SER H H 1 8.437 0.00 . . . . . . . 878 SER H . 52202 1 131 . 1 . 1 49 49 SER CA C 13 58.271 0.02 . . . . . . . 878 SER CA . 52202 1 132 . 1 . 1 49 49 SER N N 15 118.761 0.02 . . . . . . . 878 SER N . 52202 1 133 . 1 . 1 50 50 LEU H H 1 7.978 0.00 . . . . . . . 879 LEU H . 52202 1 134 . 1 . 1 50 50 LEU CA C 13 56.862 0.00 . . . . . . . 879 LEU CA . 52202 1 135 . 1 . 1 50 50 LEU N N 15 129.541 0.01 . . . . . . . 879 LEU N . 52202 1 stop_ save_