################################### # 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 21068 _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 0.004 _Assigned_chem_shift_list.Chem_shift_13C_err 0.009 _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-13C HSQC' 1 $sample_1 isotropic 21068 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21068 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21068 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21068 1 6 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21068 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 1 1 UVR CA C 13 63.198 0.009 . . . . . . . 1 Y Ca . 21068 1 2 . 1 1 1 1 UVR CB C 13 46.676 0.009 . . . . . . . 1 Y Cb . 21068 1 3 . 1 1 1 1 UVR CD C 13 58.893 0.009 . . . . . . . 1 Y Cd . 21068 1 4 . 1 1 1 1 UVR CG C 13 32.552 0.009 . . . . . . . 1 Y Cg . 21068 1 5 . 1 1 1 1 UVR H21 H 1 7.413 0.004 . 3 . . . . . 1 Y H2* . 21068 1 6 . 1 1 1 1 UVR H22 H 1 7.413 0.004 . 3 . . . . . 1 Y H2* . 21068 1 7 . 1 1 1 1 UVR H31 H 1 7.049 0.004 . 3 . . . . . 1 Y H3* . 21068 1 8 . 1 1 1 1 UVR H32 H 1 7.049 0.004 . 3 . . . . . 1 Y H3* . 21068 1 9 . 1 1 1 1 UVR HA H 1 4.750 0.004 . . . . . . . 1 Y Ha . 21068 1 10 . 1 1 1 1 UVR HB H 1 2.978 0.004 . . . . . . . 1 Y Hb . 21068 1 11 . 1 1 1 1 UVR HD H 1 3.633 0.004 . . . . . . . 1 Y Hd . 21068 1 12 . 1 1 1 1 UVR HG1 H 1 1.719 0.004 . . . . . . . 1 Y Hg1 . 21068 1 13 . 1 1 1 1 UVR HG2 H 1 2.089 0.004 . . . . . . . 1 Y Hg2 . 21068 1 14 . 1 1 1 1 UVR HZ1 H 1 3.822 0.004 . 1 . . . . . 1 Y Hz* . 21068 1 15 . 1 1 1 1 UVR HZ2 H 1 3.822 0.004 . 1 . . . . . 1 Y Hz* . 21068 1 16 . 1 1 1 1 UVR HZ3 H 1 3.822 0.004 . 1 . . . . . 1 Y Hz* . 21068 1 17 . 1 1 2 2 UVR CA C 13 60.754 0.009 . . . . . . . 2 X Ca . 21068 1 18 . 1 1 2 2 UVR CB C 13 46.821 0.009 . . . . . . . 2 X Cb . 21068 1 19 . 1 1 2 2 UVR CD C 13 57.936 0.009 . . . . . . . 2 X Cd . 21068 1 20 . 1 1 2 2 UVR CG C 13 28.346 0.009 . . . . . . . 2 X Cg . 21068 1 21 . 1 1 2 2 UVR H21 H 1 7.329 0.004 . 3 . . . . . 2 X H2* . 21068 1 22 . 1 1 2 2 UVR H22 H 1 7.329 0.004 . 3 . . . . . 2 X H2* . 21068 1 23 . 1 1 2 2 UVR HA H 1 5.172 0.004 . . . . . . . 2 X Ha . 21068 1 24 . 1 1 2 2 UVR HB H 1 2.638 0.004 . . . . . . . 2 X Hb . 21068 1 25 . 1 1 2 2 UVR HD H 1 2.981 0.004 . . . . . . . 2 X Hd . 21068 1 26 . 1 1 2 2 UVR HG1 H 1 1.670 0.004 . . . . . . . 2 X Hg1 . 21068 1 27 . 1 1 2 2 UVR HG2 H 1 2.083 0.004 . . . . . . . 2 X Hg2 . 21068 1 28 . 1 1 3 3 UVR CA C 13 62.010 0.009 . . . . . . . 3 Y Ca . 21068 1 29 . 1 1 3 3 UVR CB C 13 47.040 0.009 . . . . . . . 3 Y Cb . 21068 1 30 . 1 1 3 3 UVR CD C 13 58.395 0.009 . . . . . . . 3 Y Cd . 21068 1 31 . 1 1 3 3 UVR CG C 13 29.507 0.009 . . . . . . . 3 Y Cg . 21068 1 32 . 1 1 3 3 UVR H21 H 1 7.652 0.004 . 3 . . . . . 3 Y H2* . 21068 1 33 . 1 1 3 3 UVR H22 H 1 7.652 0.004 . 3 . . . . . 3 Y H2* . 21068 1 34 . 1 1 3 3 UVR H31 H 1 6.955 0.004 . 3 . . . . . 3 Y H3* . 21068 1 35 . 1 1 3 3 UVR H32 H 1 6.955 0.004 . 3 . . . . . 3 Y H3* . 21068 1 36 . 1 1 3 3 UVR HA H 1 5.662 0.004 . . . . . . . 3 Y Ha . 21068 1 37 . 1 1 3 3 UVR HB H 1 3.644 0.004 . . . . . . . 3 Y Hb . 21068 1 38 . 1 1 3 3 UVR HD H 1 3.585 0.004 . . . . . . . 3 Y Hd . 21068 1 39 . 1 1 3 3 UVR HG1 H 1 1.944 0.004 . . . . . . . 3 Y Hg1 . 21068 1 40 . 1 1 3 3 UVR HG2 H 1 2.148 0.004 . . . . . . . 3 Y Hg2 . 21068 1 41 . 1 1 4 4 UVR CA C 13 64.218 0.009 . . . . . . . 4 X Ca . 21068 1 42 . 1 1 4 4 UVR CB C 13 44.745 0.009 . . . . . . . 4 X Cb . 21068 1 43 . 1 1 4 4 UVR CD C 13 60.277 0.009 . . . . . . . 4 X Cd . 21068 1 44 . 1 1 4 4 UVR CG C 13 31.652 0.009 . . . . . . . 4 X Cg . 21068 1 45 . 1 1 4 4 UVR H21 H 1 7.485 0.004 . 3 . . . . . 4 X H2* . 21068 1 46 . 1 1 4 4 UVR H22 H 1 7.485 0.004 . 3 . . . . . 4 X H2* . 21068 1 47 . 1 1 4 4 UVR H31 H 1 7.366 0.004 . 3 . . . . . 4 X H3* . 21068 1 48 . 1 1 4 4 UVR H32 H 1 7.366 0.004 . 3 . . . . . 4 X H3* . 21068 1 49 . 1 1 4 4 UVR HA H 1 5.434 0.004 . . . . . . . 4 X Ha . 21068 1 50 . 1 1 4 4 UVR HB H 1 3.155 0.004 . . . . . . . 4 X Hb . 21068 1 51 . 1 1 4 4 UVR HD H 1 5.516 0.004 . . . . . . . 4 X Hd . 21068 1 52 . 1 1 4 4 UVR HG1 H 1 2.297 0.004 . . . . . . . 4 X Hg1 . 21068 1 53 . 1 1 4 4 UVR HG2 H 1 2.520 0.004 . . . . . . . 4 X Hg2 . 21068 1 54 . 1 1 5 5 UVR CA C 13 61.683 0.009 . . . . . . . 5 Z Ca . 21068 1 55 . 1 1 5 5 UVR CB C 13 48.844 0.009 . . . . . . . 5 Z Cb . 21068 1 56 . 1 1 5 5 UVR CD C 13 58.128 0.009 . . . . . . . 5 Z Cd . 21068 1 57 . 1 1 5 5 UVR CG C 13 27.603 0.009 . . . . . . . 5 Z Cg . 21068 1 58 . 1 1 5 5 UVR H21 H 1 7.575 0.004 . 3 . . . . . 5 Z H2* . 21068 1 59 . 1 1 5 5 UVR H22 H 1 7.575 0.004 . 3 . . . . . 5 Z H2* . 21068 1 60 . 1 1 5 5 UVR H31 H 1 7.351 0.004 . 3 . . . . . 5 Z H3* . 21068 1 61 . 1 1 5 5 UVR H32 H 1 7.351 0.004 . 3 . . . . . 5 Z H3* . 21068 1 62 . 1 1 5 5 UVR HA H 1 4.794 0.004 . . . . . . . 5 Z Ha . 21068 1 63 . 1 1 5 5 UVR HB H 1 2.403 0.004 . . . . . . . 5 Z Hb . 21068 1 64 . 1 1 5 5 UVR HD H 1 3.538 0.004 . . . . . . . 5 Z Hd . 21068 1 65 . 1 1 5 5 UVR HG1 H 1 1.946 0.004 . . . . . . . 5 Z Hg1 . 21068 1 66 . 1 1 5 5 UVR HG2 H 1 2.015 0.004 . . . . . . . 5 Z Hg2 . 21068 1 67 . 1 1 5 5 UVR CT1 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21068 1 68 . 1 1 5 5 UVR CT2 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21068 1 69 . 1 1 5 5 UVR CT3 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21068 1 70 . 1 1 5 5 UVR HT11 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 71 . 1 1 5 5 UVR HT12 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 72 . 1 1 5 5 UVR HT13 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 73 . 1 1 5 5 UVR HT21 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 74 . 1 1 5 5 UVR HT22 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 75 . 1 1 5 5 UVR HT23 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 76 . 1 1 5 5 UVR HT31 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 77 . 1 1 5 5 UVR HT32 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 78 . 1 1 5 5 UVR HT33 H 1 1.103 0.004 . 1 . . . . . 5 Z HT* . 21068 1 stop_ save_