################################### # 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 31101 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 31101 1 2 '2D 1H-1H TOCSY' . . . 31101 1 3 '2D 1H-13C HSQC' . . . 31101 1 4 '2D 1H-15N HSQC' . . . 31101 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 ARG H H 1 8.482 . . . . . . . A 1 ARG H1 . 31101 1 2 . 1 . 1 1 1 ARG HA H 1 4.236 . . . . . . . A 1 ARG HA . 31101 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.819 . . . . . . . A 1 ARG HB2 . 31101 1 4 . 1 . 1 1 1 ARG HB3 H 1 1.819 . . . . . . . A 1 ARG HB3 . 31101 1 5 . 1 . 1 1 1 ARG CA C 13 56.559 . . . . . . . A 1 ARG CA . 31101 1 6 . 1 . 1 1 1 ARG CB C 13 30.622 . . . . . . . A 1 ARG CB . 31101 1 7 . 1 . 1 1 1 ARG N N 15 126.820 . . . . . . . A 1 ARG N . 31101 1 8 . 1 . 1 2 2 GLY H H 1 8.643 . . . . . . . A 2 GLY H . 31101 1 9 . 1 . 1 2 2 GLY HA2 H 1 3.928 . . . . . . . A 2 GLY HA2 . 31101 1 10 . 1 . 1 2 2 GLY HA3 H 1 3.928 . . . . . . . A 2 GLY HA3 . 31101 1 11 . 1 . 1 2 2 GLY CA C 13 45.347 . . . . . . . A 2 GLY CA . 31101 1 12 . 1 . 1 2 2 GLY N N 15 110.716 . . . . . . . A 2 GLY N . 31101 1 13 . 1 . 1 3 3 VAL H H 1 8.072 . . . . . . . A 3 VAL H . 31101 1 14 . 1 . 1 3 3 VAL HA H 1 4.147 . . . . . . . A 3 VAL HA . 31101 1 15 . 1 . 1 3 3 VAL HB H 1 2.035 . . . . . . . A 3 VAL HB . 31101 1 16 . 1 . 1 3 3 VAL CA C 13 62.217 . . . . . . . A 3 VAL CA . 31101 1 17 . 1 . 1 3 3 VAL CB C 13 32.648 . . . . . . . A 3 VAL CB . 31101 1 18 . 1 . 1 3 3 VAL N N 15 119.733 . . . . . . . A 3 VAL N . 31101 1 19 . 1 . 1 4 4 THR H H 1 8.466 . . . . . . . A 4 THR H . 31101 1 20 . 1 . 1 4 4 THR HA H 1 4.327 . . . . . . . A 4 THR HA . 31101 1 21 . 1 . 1 4 4 THR HB H 1 4.069 . . . . . . . A 4 THR HB . 31101 1 22 . 1 . 1 4 4 THR CA C 13 63.021 . . . . . . . A 4 THR CA . 31101 1 23 . 1 . 1 4 4 THR CB C 13 69.833 . . . . . . . A 4 THR CB . 31101 1 24 . 1 . 1 4 4 THR N N 15 117.479 . . . . . . . A 4 THR N . 31101 1 25 . 1 . 1 5 5 VAL H H 1 8.418 . . . . . . . A 5 VAL H . 31101 1 26 . 1 . 1 5 5 VAL HA H 1 4.371 . . . . . . . A 5 VAL HA . 31101 1 27 . 1 . 1 5 5 VAL HB H 1 2.025 . . . . . . . A 5 VAL HB . 31101 1 28 . 1 . 1 5 5 VAL CA C 13 59.802 . . . . . . . A 5 VAL CA . 31101 1 29 . 1 . 1 5 5 VAL CB C 13 32.407 . . . . . . . A 5 VAL CB . 31101 1 30 . 1 . 1 5 5 VAL N N 15 125.726 . . . . . . . A 5 VAL N . 31101 1 31 . 1 . 1 6 6 PRO HA H 1 4.318 . . . . . . . A 6 PRO HA . 31101 1 32 . 1 . 1 6 6 PRO HB2 H 1 2.214 . . . . . . . A 6 PRO HB2 . 31101 1 33 . 1 . 1 6 6 PRO HB3 H 1 2.214 . . . . . . . A 6 PRO HB3 . 31101 1 34 . 1 . 1 6 6 PRO CA C 13 61.905 . . . . . . . A 6 PRO CA . 31101 1 35 . 1 . 1 6 6 PRO CB C 13 32.225 . . . . . . . A 6 PRO CB . 31101 1 36 . 1 . 1 7 7 HIS H H 1 8.746 . . . . . . . A 7 HIS H . 31101 1 37 . 1 . 1 7 7 HIS HA H 1 4.638 . . . . . . . A 7 HIS HA . 31101 1 38 . 1 . 1 7 7 HIS HB2 H 1 3.185 . . . . . . . A 7 HIS HB2 . 31101 1 39 . 1 . 1 7 7 HIS HB3 H 1 3.185 . . . . . . . A 7 HIS HB3 . 31101 1 40 . 1 . 1 7 7 HIS CA C 13 55.235 . . . . . . . A 7 HIS CA . 31101 1 41 . 1 . 1 7 7 HIS CB C 13 28.910 . . . . . . . A 7 HIS CB . 31101 1 42 . 1 . 1 7 7 HIS N N 15 119.353 . . . . . . . A 7 HIS N . 31101 1 43 . 1 . 1 8 8 ASN H H 1 8.357 . . . . . . . A 8 ASN H . 31101 1 44 . 1 . 1 8 8 ASN HA H 1 4.584 . . . . . . . A 8 ASN HA . 31101 1 45 . 1 . 1 8 8 ASN HB2 H 1 2.744 . . . . . . . A 8 ASN HB2 . 31101 1 46 . 1 . 1 8 8 ASN HB3 H 1 2.744 . . . . . . . A 8 ASN HB3 . 31101 1 47 . 1 . 1 8 8 ASN CA C 13 53.295 . . . . . . . A 8 ASN CA . 31101 1 48 . 1 . 1 8 8 ASN CB C 13 39.287 . . . . . . . A 8 ASN CB . 31101 1 49 . 1 . 1 8 8 ASN N N 15 120.282 . . . . . . . A 8 ASN N . 31101 1 50 . 1 . 1 9 9 GLY H H 1 8.590 . . . . . . . A 9 GLY H . 31101 1 51 . 1 . 1 9 9 GLY HA2 H 1 3.909 . . . . . . . A 9 GLY HA2 . 31101 1 52 . 1 . 1 9 9 GLY HA3 H 1 3.909 . . . . . . . A 9 GLY HA3 . 31101 1 53 . 1 . 1 9 9 GLY CA C 13 45.284 . . . . . . . A 9 GLY CA . 31101 1 54 . 1 . 1 9 9 GLY N N 15 109.944 . . . . . . . A 9 GLY N . 31101 1 55 . 1 . 1 10 10 GLU H H 1 8.275 . . . . . . . A 10 GLU H . 31101 1 56 . 1 . 1 10 10 GLU HA H 1 4.354 . . . . . . . A 10 GLU HA . 31101 1 57 . 1 . 1 10 10 GLU HB2 H 1 2.080 . . . . . . . A 10 GLU HB2 . 31101 1 58 . 1 . 1 10 10 GLU HB3 H 1 2.080 . . . . . . . A 10 GLU HB3 . 31101 1 59 . 1 . 1 10 10 GLU CA C 13 55.806 . . . . . . . A 10 GLU CA . 31101 1 60 . 1 . 1 10 10 GLU CB C 13 29.183 . . . . . . . A 10 GLU CB . 31101 1 61 . 1 . 1 10 10 GLU N N 15 119.864 . . . . . . . A 10 GLU N . 31101 1 62 . 1 . 1 11 11 SER H H 1 8.465 . . . . . . . A 11 SER H . 31101 1 63 . 1 . 1 11 11 SER HA H 1 4.352 . . . . . . . A 11 SER HA . 31101 1 64 . 1 . 1 11 11 SER HB2 H 1 3.835 . . . . . . . A 11 SER HB2 . 31101 1 65 . 1 . 1 11 11 SER HB3 H 1 3.835 . . . . . . . A 11 SER HB3 . 31101 1 66 . 1 . 1 11 11 SER CA C 13 58.554 . . . . . . . A 11 SER CA . 31101 1 67 . 1 . 1 11 11 SER CB C 13 63.687 . . . . . . . A 11 SER CB . 31101 1 68 . 1 . 1 11 11 SER N N 15 120.135 . . . . . . . A 11 SER N . 31101 1 69 . 1 . 1 12 12 LYS H H 1 8.485 . . . . . . . A 12 LYS H . 31101 1 70 . 1 . 1 12 12 LYS HA H 1 4.215 . . . . . . . A 12 LYS HA . 31101 1 71 . 1 . 1 12 12 LYS HB2 H 1 1.667 . . . . . . . A 12 LYS HB2 . 31101 1 72 . 1 . 1 12 12 LYS HB3 H 1 1.667 . . . . . . . A 12 LYS HB3 . 31101 1 73 . 1 . 1 12 12 LYS CA C 13 56.418 . . . . . . . A 12 LYS CA . 31101 1 74 . 1 . 1 12 12 LYS CB C 13 32.745 . . . . . . . A 12 LYS CB . 31101 1 75 . 1 . 1 12 12 LYS N N 15 123.375 . . . . . . . A 12 LYS N . 31101 1 76 . 1 . 1 13 13 ASP H H 1 8.643 . . . . . . . A 13 ASP H . 31101 1 77 . 1 . 1 13 13 ASP HA H 1 4.652 . . . . . . . A 13 ASP HA . 31101 1 78 . 1 . 1 13 13 ASP HB2 H 1 2.754 . . . . . . . A 13 ASP HB2 . 31101 1 79 . 1 . 1 13 13 ASP HB3 H 1 2.754 . . . . . . . A 13 ASP HB3 . 31101 1 80 . 1 . 1 13 13 ASP CA C 13 53.299 . . . . . . . A 13 ASP CA . 31101 1 81 . 1 . 1 13 13 ASP CB C 13 38.825 . . . . . . . A 13 ASP CB . 31101 1 82 . 1 . 1 13 13 ASP N N 15 120.641 . . . . . . . A 13 ASP N . 31101 1 83 . 1 . 1 14 14 TYR H H 1 8.202 . . . . . . . A 14 TYR H . 31101 1 84 . 1 . 1 14 14 TYR HA H 1 4.494 . . . . . . . A 14 TYR HA . 31101 1 85 . 1 . 1 14 14 TYR HB2 H 1 3.036 . . . . . . . A 14 TYR HB2 . 31101 1 86 . 1 . 1 14 14 TYR HB3 H 1 3.036 . . . . . . . A 14 TYR HB3 . 31101 1 87 . 1 . 1 14 14 TYR CA C 13 58.161 . . . . . . . A 14 TYR CA . 31101 1 88 . 1 . 1 14 14 TYR CB C 13 38.611 . . . . . . . A 14 TYR CB . 31101 1 89 . 1 . 1 14 14 TYR N N 15 121.687 . . . . . . . A 14 TYR N . 31101 1 90 . 1 . 1 15 15 SER H H 1 8.245 . . . . . . . A 15 SER H . 31101 1 91 . 1 . 1 15 15 SER HA H 1 4.373 . . . . . . . A 15 SER HA . 31101 1 92 . 1 . 1 15 15 SER HB2 H 1 3.775 . . . . . . . A 15 SER HB2 . 31101 1 93 . 1 . 1 15 15 SER HB3 H 1 3.775 . . . . . . . A 15 SER HB3 . 31101 1 94 . 1 . 1 15 15 SER CA C 13 58.241 . . . . . . . A 15 SER CA . 31101 1 95 . 1 . 1 15 15 SER CB C 13 63.797 . . . . . . . A 15 SER CB . 31101 1 96 . 1 . 1 15 15 SER N N 15 118.097 . . . . . . . A 15 SER N . 31101 1 97 . 1 . 1 16 16 VAL H H 1 8.115 . . . . . . . A 16 VAL H . 31101 1 98 . 1 . 1 16 16 VAL HA H 1 4.040 . . . . . . . A 16 VAL HA . 31101 1 99 . 1 . 1 16 16 VAL HB H 1 2.047 . . . . . . . A 16 VAL HB . 31101 1 100 . 1 . 1 16 16 VAL CA C 13 62.142 . . . . . . . A 16 VAL CA . 31101 1 101 . 1 . 1 16 16 VAL CB C 13 32.392 . . . . . . . A 16 VAL CB . 31101 1 102 . 1 . 1 16 16 VAL N N 15 122.209 . . . . . . . A 16 VAL N . 31101 1 stop_ save_