################################### # 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 21069 _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 21069 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21069 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21069 1 4 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21069 1 6 '2D 1H-13C HMBC' 1 $sample_1 isotropic 21069 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 62.825 0.009 . . . . . . . 1 Y Ca . 21069 1 2 . 1 1 1 1 UVR CB C 13 46.912 0.009 . . . . . . . 1 Y Cb . 21069 1 3 . 1 1 1 1 UVR CD C 13 58.514 0.009 . . . . . . . 1 Y Cd . 21069 1 4 . 1 1 1 1 UVR CG C 13 32.091 0.009 . . . . . . . 1 Y Cg . 21069 1 5 . 1 1 1 1 UVR H21 H 1 7.172 0.004 . 3 . . . . . 1 Y H2* . 21069 1 6 . 1 1 1 1 UVR H22 H 1 7.172 0.004 . 3 . . . . . 1 Y H2* . 21069 1 7 . 1 1 1 1 UVR H31 H 1 6.973 0.004 . 3 . . . . . 1 Y H3* . 21069 1 8 . 1 1 1 1 UVR H32 H 1 6.973 0.004 . 3 . . . . . 1 Y H3* . 21069 1 9 . 1 1 1 1 UVR HA H 1 4.493 0.004 . . . . . . . 1 Y Ha . 21069 1 10 . 1 1 1 1 UVR HB H 1 2.905 0.004 . . . . . . . 1 Y Hb . 21069 1 11 . 1 1 1 1 UVR HD H 1 3.678 0.004 . . . . . . . 1 Y Hd . 21069 1 12 . 1 1 1 1 UVR HG1 H 1 1.993 0.004 . . . . . . . 1 Y Hg1 . 21069 1 13 . 1 1 1 1 UVR HG2 H 1 1.675 0.004 . . . . . . . 1 Y Hg2 . 21069 1 14 . 1 1 2 2 UVR CA C 13 61.931 0.009 . . . . . . . 2 X Ca . 21069 1 15 . 1 1 2 2 UVR CB C 13 46.431 0.009 . . . . . . . 2 X Cb . 21069 1 16 . 1 1 2 2 UVR CD C 13 57.915 0.009 . . . . . . . 2 X Cd . 21069 1 17 . 1 1 2 2 UVR CG C 13 30.202 0.009 . . . . . . . 2 X Cg . 21069 1 18 . 1 1 2 2 UVR H21 H 1 7.702 0.004 . 3 . . . . . 2 X H2* . 21069 1 19 . 1 1 2 2 UVR H22 H 1 7.702 0.004 . 3 . . . . . 2 X H2* . 21069 1 20 . 1 1 2 2 UVR H31 H 1 7.037 0.004 . 3 . . . . . 2 X H3* . 21069 1 21 . 1 1 2 2 UVR H32 H 1 7.037 0.004 . 3 . . . . . 2 X H3* . 21069 1 22 . 1 1 2 2 UVR HA H 1 5.247 0.004 . . . . . . . 2 X Ha . 21069 1 23 . 1 1 2 2 UVR HB H 1 3.164 0.004 . . . . . . . 2 X Hb . 21069 1 24 . 1 1 2 2 UVR HD H 1 3.400 0.004 . . . . . . . 2 X Hd . 21069 1 25 . 1 1 2 2 UVR HG1 H 1 2.025 0.004 . 1 . . . . . 2 X Hg* . 21069 1 26 . 1 1 2 2 UVR HG2 H 1 2.025 0.004 . 1 . . . . . 2 X Hg* . 21069 1 27 . 1 1 3 3 UVR CA C 13 63.525 0.009 . . . . . . . 3 Y Ca . 21069 1 28 . 1 1 3 3 UVR CB C 13 44.326 0.009 . . . . . . . 3 Y Cb . 21069 1 29 . 1 1 3 3 UVR CD C 13 59.275 0.009 . . . . . . . 3 Y Cd . 21069 1 30 . 1 1 3 3 UVR CG C 13 31.950 0.009 . . . . . . . 3 Y Cg . 21069 1 31 . 1 1 3 3 UVR H21 H 1 7.270 0.004 . 3 . . . . . 3 Y H2* . 21069 1 32 . 1 1 3 3 UVR H22 H 1 7.270 0.004 . 3 . . . . . 3 Y H2* . 21069 1 33 . 1 1 3 3 UVR HA H 1 5.529 0.004 . . . . . . . 3 Y Ha . 21069 1 34 . 1 1 3 3 UVR HB H 1 3.095 0.004 . . . . . . . 3 Y Hb . 21069 1 35 . 1 1 3 3 UVR HD H 1 5.107 0.004 . . . . . . . 3 Y Hd . 21069 1 36 . 1 1 3 3 UVR HG1 H 1 2.135 0.004 . . . . . . . 3 Y Hg1 . 21069 1 37 . 1 1 3 3 UVR HG2 H 1 2.415 0.004 . . . . . . . 3 Y Hg2 . 21069 1 38 . 1 1 4 4 UVR CA C 13 60.097 0.009 . . . . . . . 4 X Ca . 21069 1 39 . 1 1 4 4 UVR CB C 13 46.762 0.009 . . . . . . . 4 X Cb . 21069 1 40 . 1 1 4 4 UVR CD C 13 58.278 0.009 . . . . . . . 4 X Cd . 21069 1 41 . 1 1 4 4 UVR CG C 13 28.897 0.009 . . . . . . . 4 X Cg . 21069 1 42 . 1 1 4 4 UVR H21 H 1 7.589 0.004 . 3 . . . . . 4 X H2* . 21069 1 43 . 1 1 4 4 UVR H22 H 1 7.589 0.004 . 3 . . . . . 4 X H2* . 21069 1 44 . 1 1 4 4 UVR HA H 1 5.616 0.004 . . . . . . . 4 X Ha . 21069 1 45 . 1 1 4 4 UVR HB H 1 2.834 0.004 . . . . . . . 4 X Hb . 21069 1 46 . 1 1 4 4 UVR HD H 1 3.096 0.004 . . . . . . . 4 X Hd . 21069 1 47 . 1 1 4 4 UVR HG1 H 1 1.975 0.004 . . . . . . . 4 X Hg1 . 21069 1 48 . 1 1 4 4 UVR HG2 H 1 1.508 0.004 . . . . . . . 4 X Hg2 . 21069 1 49 . 1 1 5 5 UVR CA C 13 61.163 0.009 . . . . . . . 5 Z Ca . 21069 1 50 . 1 1 5 5 UVR CB C 13 49.576 0.009 . . . . . . . 5 Z Cb . 21069 1 51 . 1 1 5 5 UVR CD C 13 58.753 0.009 . . . . . . . 5 Z Cd . 21069 1 52 . 1 1 5 5 UVR CG C 13 28.413 0.009 . . . . . . . 5 Z Cg . 21069 1 53 . 1 1 5 5 UVR H21 H 1 7.711 0.004 . 3 . . . . . 5 Z H2* . 21069 1 54 . 1 1 5 5 UVR H22 H 1 7.711 0.004 . 3 . . . . . 5 Z H2* . 21069 1 55 . 1 1 5 5 UVR H31 H 1 7.440 0.004 . 3 . . . . . 5 Z H3* . 21069 1 56 . 1 1 5 5 UVR H32 H 1 7.440 0.004 . 3 . . . . . 5 Z H3* . 21069 1 57 . 1 1 5 5 UVR HA H 1 5.827 0.004 . . . . . . . 5 Z Ha . 21069 1 58 . 1 1 5 5 UVR HB H 1 3.567 0.004 . . . . . . . 5 Z Hb . 21069 1 59 . 1 1 5 5 UVR HD H 1 3.777 0.004 . . . . . . . 5 Z Hd . 21069 1 60 . 1 1 5 5 UVR HG1 H 1 2.145 0.004 . . . . . . . 5 Z Hg1 . 21069 1 61 . 1 1 5 5 UVR HG2 H 1 2.303 0.004 . . . . . . . 5 Z Hg2 . 21069 1 62 . 1 1 5 5 UVR CT1 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21069 1 63 . 1 1 5 5 UVR CT2 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21069 1 64 . 1 1 5 5 UVR CT3 C 13 27.067 0.009 . 1 . . . . . 5 Z CT* . 21069 1 65 . 1 1 5 5 UVR HT11 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 66 . 1 1 5 5 UVR HT12 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 67 . 1 1 5 5 UVR HT13 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 68 . 1 1 5 5 UVR HT21 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 69 . 1 1 5 5 UVR HT22 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 70 . 1 1 5 5 UVR HT23 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 71 . 1 1 5 5 UVR HT31 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 72 . 1 1 5 5 UVR HT32 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 73 . 1 1 5 5 UVR HT33 H 1 1.109 0.004 . 1 . . . . . 5 Z HT* . 21069 1 stop_ save_