################################### # 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 26065 _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' . . . 26065 1 2 '2D 1H-1H NOESY' . . . 26065 1 3 '2D 1H-13C HSQC' . . . 26065 1 4 '2D 1H-15N HSQC' . . . 26065 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 1 1 GLY HA2 H 1 3.666 0.000 . . . . . A 1 GLY HA2 . 26065 1 2 . 1 1 1 1 GLY HA3 H 1 4.214 0.000 . . . . . A 1 GLY HA3 . 26065 1 3 . 1 1 1 1 GLY CA C 13 45.177 0.001 . . . . . A 1 GLY CA . 26065 1 4 . 1 1 1 1 GLY N N 15 108.920 0.000 . . . . . A 1 GLY N . 26065 1 5 . 1 1 2 2 ARG H H 1 7.878 0.001 . . . . . A 2 ARG H . 26065 1 6 . 1 1 2 2 ARG HA H 1 4.639 0.003 . . . . . A 2 ARG HA . 26065 1 7 . 1 1 2 2 ARG HB2 H 1 1.981 0.000 . . . . . A 2 ARG HB2 . 26065 1 8 . 1 1 2 2 ARG HB3 H 1 1.981 0.000 . . . . . A 2 ARG HB3 . 26065 1 9 . 1 1 2 2 ARG HG2 H 1 1.770 0.000 . . . . . A 2 ARG HG2 . 26065 1 10 . 1 1 2 2 ARG HG3 H 1 1.633 0.000 . . . . . A 2 ARG HG3 . 26065 1 11 . 1 1 2 2 ARG HD2 H 1 3.165 0.000 . . . . . A 2 ARG HD2 . 26065 1 12 . 1 1 2 2 ARG HD3 H 1 3.243 0.000 . . . . . A 2 ARG HD3 . 26065 1 13 . 1 1 2 2 ARG CA C 13 54.571 0.000 . . . . . A 2 ARG CA . 26065 1 14 . 1 1 2 2 ARG CB C 13 28.854 0.000 . . . . . A 2 ARG CB . 26065 1 15 . 1 1 2 2 ARG CG C 13 26.073 0.000 . . . . . A 2 ARG CG . 26065 1 16 . 1 1 2 2 ARG CD C 13 43.434 0.003 . . . . . A 2 ARG CD . 26065 1 17 . 1 1 2 2 ARG N N 15 121.270 0.000 . . . . . A 2 ARG N . 26065 1 18 . 1 1 3 3 PRO HA H 1 4.208 0.000 . . . . . A 3 PRO HA . 26065 1 19 . 1 1 3 3 PRO HB2 H 1 1.553 0.000 . . . . . A 3 PRO HB2 . 26065 1 20 . 1 1 3 3 PRO HB3 H 1 2.123 0.000 . . . . . A 3 PRO HB3 . 26065 1 21 . 1 1 3 3 PRO HG2 H 1 2.005 0.000 . . . . . A 3 PRO HG2 . 26065 1 22 . 1 1 3 3 PRO HG3 H 1 2.103 0.000 . . . . . A 3 PRO HG3 . 26065 1 23 . 1 1 3 3 PRO HD2 H 1 3.612 0.005 . . . . . A 3 PRO HD2 . 26065 1 24 . 1 1 3 3 PRO HD3 H 1 3.861 0.003 . . . . . A 3 PRO HD3 . 26065 1 25 . 1 1 3 3 PRO CA C 13 63.333 0.000 . . . . . A 3 PRO CA . 26065 1 26 . 1 1 3 3 PRO CB C 13 31.918 0.001 . . . . . A 3 PRO CB . 26065 1 27 . 1 1 3 3 PRO CG C 13 27.798 0.000 . . . . . A 3 PRO CG . 26065 1 28 . 1 1 3 3 PRO CD C 13 50.275 0.007 . . . . . A 3 PRO CD . 26065 1 29 . 1 1 4 4 CYS H H 1 8.565 0.002 . . . . . A 4 CYS H . 26065 1 30 . 1 1 4 4 CYS HA H 1 4.743 0.001 . . . . . A 4 CYS HA . 26065 1 31 . 1 1 4 4 CYS HB2 H 1 3.053 0.000 . . . . . A 4 CYS HB2 . 26065 1 32 . 1 1 4 4 CYS HB3 H 1 3.164 0.000 . . . . . A 4 CYS HB3 . 26065 1 33 . 1 1 4 4 CYS CA C 13 53.972 0.000 . . . . . A 4 CYS CA . 26065 1 34 . 1 1 4 4 CYS CB C 13 41.267 0.000 . . . . . A 4 CYS CB . 26065 1 35 . 1 1 4 4 CYS N N 15 121.206 0.000 . . . . . A 4 CYS N . 26065 1 36 . 1 1 5 5 TYR H H 1 8.852 0.001 . . . . . A 5 TYR H . 26065 1 37 . 1 1 5 5 TYR HA H 1 4.689 0.001 . . . . . A 5 TYR HA . 26065 1 38 . 1 1 5 5 TYR HB2 H 1 2.820 0.001 . . . . . A 5 TYR HB2 . 26065 1 39 . 1 1 5 5 TYR HB3 H 1 3.294 0.002 . . . . . A 5 TYR HB3 . 26065 1 40 . 1 1 5 5 TYR HD1 H 1 7.160 0.003 . . . . . A 5 TYR HD1 . 26065 1 41 . 1 1 5 5 TYR HD2 H 1 7.160 0.003 . . . . . A 5 TYR HD2 . 26065 1 42 . 1 1 5 5 TYR HE1 H 1 7.852 0.000 . . . . . A 5 TYR HE1 . 26065 1 43 . 1 1 5 5 TYR HE2 H 1 7.852 0.000 . . . . . A 5 TYR HE2 . 26065 1 44 . 1 1 5 5 TYR CA C 13 58.247 0.000 . . . . . A 5 TYR CA . 26065 1 45 . 1 1 5 5 TYR CB C 13 38.960 0.002 . . . . . A 5 TYR CB . 26065 1 46 . 1 1 5 5 TYR N N 15 124.390 0.000 . . . . . A 5 TYR N . 26065 1 47 . 1 1 6 6 THR H H 1 7.853 0.002 . . . . . A 6 THR H . 26065 1 48 . 1 1 6 6 THR HA H 1 4.425 0.000 . . . . . A 6 THR HA . 26065 1 49 . 1 1 6 6 THR HB H 1 4.374 0.002 . . . . . A 6 THR HB . 26065 1 50 . 1 1 6 6 THR HG21 H 1 1.222 0.001 . . . . . A 6 THR HG21 . 26065 1 51 . 1 1 6 6 THR HG22 H 1 1.222 0.001 . . . . . A 6 THR HG22 . 26065 1 52 . 1 1 6 6 THR HG23 H 1 1.222 0.001 . . . . . A 6 THR HG23 . 26065 1 53 . 1 1 6 6 THR CA C 13 60.849 0.000 . . . . . A 6 THR CA . 26065 1 54 . 1 1 6 6 THR CB C 13 70.175 0.000 . . . . . A 6 THR CB . 26065 1 55 . 1 1 6 6 THR CG2 C 13 21.529 0.000 . . . . . A 6 THR CG2 . 26065 1 56 . 1 1 6 6 THR N N 15 111.964 0.000 . . . . . A 6 THR N . 26065 1 57 . 1 1 7 7 LEU H H 1 8.478 0.001 . . . . . A 7 LEU H . 26065 1 58 . 1 1 7 7 LEU HA H 1 4.124 0.000 . . . . . A 7 LEU HA . 26065 1 59 . 1 1 7 7 LEU HB2 H 1 1.793 0.000 . . . . . A 7 LEU HB2 . 26065 1 60 . 1 1 7 7 LEU HB3 H 1 1.632 0.000 . . . . . A 7 LEU HB3 . 26065 1 61 . 1 1 7 7 LEU HG H 1 1.651 0.000 . . . . . A 7 LEU HG . 26065 1 62 . 1 1 7 7 LEU HD11 H 1 0.939 0.002 . . . . . A 7 LEU HD11 . 26065 1 63 . 1 1 7 7 LEU HD12 H 1 0.939 0.002 . . . . . A 7 LEU HD12 . 26065 1 64 . 1 1 7 7 LEU HD13 H 1 0.939 0.002 . . . . . A 7 LEU HD13 . 26065 1 65 . 1 1 7 7 LEU HD21 H 1 0.885 0.000 . . . . . A 7 LEU HD21 . 26065 1 66 . 1 1 7 7 LEU HD22 H 1 0.885 0.000 . . . . . A 7 LEU HD22 . 26065 1 67 . 1 1 7 7 LEU HD23 H 1 0.885 0.000 . . . . . A 7 LEU HD23 . 26065 1 68 . 1 1 7 7 LEU CA C 13 56.783 0.000 . . . . . A 7 LEU CA . 26065 1 69 . 1 1 7 7 LEU CB C 13 41.288 0.000 . . . . . A 7 LEU CB . 26065 1 70 . 1 1 7 7 LEU CG C 13 27.149 0.000 . . . . . A 7 LEU CG . 26065 1 71 . 1 1 7 7 LEU CD1 C 13 24.889 0.000 . . . . . A 7 LEU CD1 . 26065 1 72 . 1 1 7 7 LEU CD2 C 13 23.091 0.000 . . . . . A 7 LEU CD2 . 26065 1 73 . 1 1 7 7 LEU N N 15 121.124 0.000 . . . . . A 7 LEU N . 26065 1 74 . 1 1 8 8 GLN H H 1 8.181 0.001 . . . . . A 8 GLN H . 26065 1 75 . 1 1 8 8 GLN HA H 1 4.346 0.001 . . . . . A 8 GLN HA . 26065 1 76 . 1 1 8 8 GLN HB2 H 1 2.152 0.002 . . . . . A 8 GLN HB2 . 26065 1 77 . 1 1 8 8 GLN HB3 H 1 2.034 0.003 . . . . . A 8 GLN HB3 . 26065 1 78 . 1 1 8 8 GLN HG2 H 1 2.396 0.000 . . . . . A 8 GLN HG2 . 26065 1 79 . 1 1 8 8 GLN HG3 H 1 2.396 0.000 . . . . . A 8 GLN HG3 . 26065 1 80 . 1 1 8 8 GLN HE21 H 1 7.646 0.000 . . . . . A 8 GLN HE21 . 26065 1 81 . 1 1 8 8 GLN HE22 H 1 6.957 0.000 . . . . . A 8 GLN HE22 . 26065 1 82 . 1 1 8 8 GLN CA C 13 56.032 0.000 . . . . . A 8 GLN CA . 26065 1 83 . 1 1 8 8 GLN CB C 13 29.356 0.000 . . . . . A 8 GLN CB . 26065 1 84 . 1 1 8 8 GLN CG C 13 33.847 0.000 . . . . . A 8 GLN CG . 26065 1 85 . 1 1 8 8 GLN N N 15 117.241 0.000 . . . . . A 8 GLN N . 26065 1 86 . 1 1 8 8 GLN NE2 N 15 112.715 0.002 . . . . . A 8 GLN NE2 . 26065 1 87 . 1 1 9 9 SER H H 1 8.225 0.001 . . . . . A 9 SER H . 26065 1 88 . 1 1 9 9 SER HA H 1 4.342 0.001 . . . . . A 9 SER HA . 26065 1 89 . 1 1 9 9 SER HB2 H 1 3.832 0.001 . . . . . A 9 SER HB2 . 26065 1 90 . 1 1 9 9 SER HB3 H 1 3.832 0.001 . . . . . A 9 SER HB3 . 26065 1 91 . 1 1 9 9 SER CA C 13 57.892 0.000 . . . . . A 9 SER CA . 26065 1 92 . 1 1 9 9 SER CB C 13 62.875 0.000 . . . . . A 9 SER CB . 26065 1 93 . 1 1 9 9 SER N N 15 115.119 0.000 . . . . . A 9 SER N . 26065 1 94 . 1 1 10 10 CYS H H 1 8.335 0.002 . . . . . A 10 CYS H . 26065 1 95 . 1 1 10 10 CYS HA H 1 4.788 0.002 . . . . . A 10 CYS HA . 26065 1 96 . 1 1 10 10 CYS HB2 H 1 2.947 0.000 . . . . . A 10 CYS HB2 . 26065 1 97 . 1 1 10 10 CYS HB3 H 1 3.171 0.000 . . . . . A 10 CYS HB3 . 26065 1 98 . 1 1 10 10 CYS CA C 13 54.408 0.000 . . . . . A 10 CYS CA . 26065 1 99 . 1 1 10 10 CYS CB C 13 39.874 0.000 . . . . . A 10 CYS CB . 26065 1 100 . 1 1 10 10 CYS N N 15 121.827 0.000 . . . . . A 10 CYS N . 26065 1 101 . 1 1 11 11 PHE H H 1 8.940 0.001 . . . . . A 11 PHE H . 26065 1 102 . 1 1 11 11 PHE HA H 1 4.748 0.005 . . . . . A 11 PHE HA . 26065 1 103 . 1 1 11 11 PHE HB2 H 1 2.969 0.001 . . . . . A 11 PHE HB2 . 26065 1 104 . 1 1 11 11 PHE HB3 H 1 3.070 0.000 . . . . . A 11 PHE HB3 . 26065 1 105 . 1 1 11 11 PHE HD1 H 1 7.273 0.001 . . . . . A 11 PHE HD1 . 26065 1 106 . 1 1 11 11 PHE HD2 H 1 7.273 0.001 . . . . . A 11 PHE HD2 . 26065 1 107 . 1 1 11 11 PHE HE1 H 1 7.355 0.003 . . . . . A 11 PHE HE1 . 26065 1 108 . 1 1 11 11 PHE HE2 H 1 7.355 0.003 . . . . . A 11 PHE HE2 . 26065 1 109 . 1 1 11 11 PHE CA C 13 56.169 0.000 . . . . . A 11 PHE CA . 26065 1 110 . 1 1 11 11 PHE CB C 13 39.898 0.000 . . . . . A 11 PHE CB . 26065 1 111 . 1 1 11 11 PHE N N 15 127.041 0.000 . . . . . A 11 PHE N . 26065 1 112 . 1 1 12 12 PRO HA H 1 4.759 0.002 . . . . . A 12 PRO HA . 26065 1 113 . 1 1 12 12 PRO HB2 H 1 1.889 0.001 . . . . . A 12 PRO HB2 . 26065 1 114 . 1 1 12 12 PRO HB3 H 1 2.274 0.001 . . . . . A 12 PRO HB3 . 26065 1 115 . 1 1 12 12 PRO HG2 H 1 1.774 0.002 . . . . . A 12 PRO HG2 . 26065 1 116 . 1 1 12 12 PRO HG3 H 1 1.956 0.003 . . . . . A 12 PRO HG3 . 26065 1 117 . 1 1 12 12 PRO HD2 H 1 3.138 0.006 . . . . . A 12 PRO HD2 . 26065 1 118 . 1 1 12 12 PRO HD3 H 1 3.619 0.004 . . . . . A 12 PRO HD3 . 26065 1 119 . 1 1 12 12 PRO CA C 13 63.351 0.000 . . . . . A 12 PRO CA . 26065 1 120 . 1 1 12 12 PRO CB C 13 29.185 0.000 . . . . . A 12 PRO CB . 26065 1 121 . 1 1 12 12 PRO CG C 13 27.246 0.000 . . . . . A 12 PRO CG . 26065 1 122 . 1 1 12 12 PRO CD C 13 50.431 0.000 . . . . . A 12 PRO CD . 26065 1 123 . 1 1 13 13 ASP H H 1 8.528 0.002 . . . . . A 13 ASP H . 26065 1 124 . 1 1 13 13 ASP HA H 1 4.700 0.002 . . . . . A 13 ASP HA . 26065 1 125 . 1 1 13 13 ASP HB2 H 1 2.603 0.000 . . . . . A 13 ASP HB2 . 26065 1 126 . 1 1 13 13 ASP HB3 H 1 3.132 0.002 . . . . . A 13 ASP HB3 . 26065 1 127 . 1 1 13 13 ASP CA C 13 52.783 0.000 . . . . . A 13 ASP CA . 26065 1 128 . 1 1 13 13 ASP CB C 13 41.047 0.001 . . . . . A 13 ASP CB . 26065 1 129 . 1 1 13 13 ASP N N 15 122.017 0.000 . . . . . A 13 ASP N . 26065 1 stop_ save_