################################### # 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 18750 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $with_Zn _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-13C HSQC' . . . 18750 1 2 '3D HCCH-TOCSY' . . . 18750 1 3 '3D 1H-13C NOESY aliphatic' . . . 18750 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 14 14 PRO HA H 1 4.226 0.0114 . 1 . . . . 14 PRO HA . 18750 1 2 . 1 1 14 14 PRO HB2 H 1 2.288 0.0125 . . . . . . 14 PRO HB2 . 18750 1 3 . 1 1 14 14 PRO HB3 H 1 1.919 0.0075 . . . . . . 14 PRO HB3 . 18750 1 4 . 1 1 14 14 PRO HG2 H 1 2.069 0.0005 . . . . . . 14 PRO HG2 . 18750 1 5 . 1 1 14 14 PRO HG3 H 1 2.017 0.0255 . . . . . . 14 PRO HG3 . 18750 1 6 . 1 1 14 14 PRO HD2 H 1 3.858 0 . . . . . . 14 PRO HD2 . 18750 1 7 . 1 1 14 14 PRO HD3 H 1 3.620 0 . . . . . . 14 PRO HD3 . 18750 1 8 . 1 1 14 14 PRO CA C 13 64.79 0.0482 . 1 . . . . 14 PRO CA . 18750 1 9 . 1 1 14 14 PRO CB C 13 31.98 0.0492 . 1 . . . . 14 PRO CB . 18750 1 10 . 1 1 14 14 PRO CG C 13 27.35 0.0508 . 1 . . . . 14 PRO CG . 18750 1 11 . 1 1 14 14 PRO CD C 13 50.65 0 . 1 . . . . 14 PRO CD . 18750 1 12 . 1 1 35 35 PRO HA H 1 4.410 0.0138 . 1 . . . . 35 PRO HA . 18750 1 13 . 1 1 35 35 PRO HG2 H 1 2.086 0.089 . . . . . . 35 PRO HG2 . 18750 1 14 . 1 1 35 35 PRO HD2 H 1 3.651 0.0667 . . . . . . 35 PRO HD2 . 18750 1 15 . 1 1 35 35 PRO HD3 H 1 3.730 0.078 . . . . . . 35 PRO HD3 . 18750 1 16 . 1 1 35 35 PRO CA C 13 63.06 0.1048 . 1 . . . . 35 PRO CA . 18750 1 17 . 1 1 35 35 PRO CB C 13 32.05 0.0457 . 1 . . . . 35 PRO CB . 18750 1 18 . 1 1 35 35 PRO CG C 13 27.40 0.0467 . 1 . . . . 35 PRO CG . 18750 1 19 . 1 1 35 35 PRO CD C 13 50.49 0.0667 . 1 . . . . 35 PRO CD . 18750 1 20 . 1 1 35 35 PRO N N 15 135.7 0.1595 . 1 . . . . 35 PRO N . 18750 1 21 . 1 1 100 100 PRO HA H 1 4.846 0.012 . 1 . . . . 100 PRO HA . 18750 1 22 . 1 1 100 100 PRO HB2 H 1 2.406 0.008 . . . . . . 100 PRO HB2 . 18750 1 23 . 1 1 100 100 PRO HB3 H 1 2.037 0.012 . . . . . . 100 PRO HB3 . 18750 1 24 . 1 1 100 100 PRO HG2 H 1 1.837 0.014 . . . . . . 100 PRO HG2 . 18750 1 25 . 1 1 100 100 PRO HG3 H 1 2.169 0.008 . . . . . . 100 PRO HG3 . 18750 1 26 . 1 1 100 100 PRO HD2 H 1 4.010 0.025 . . . . . . 100 PRO HD2 . 18750 1 27 . 1 1 100 100 PRO HD3 H 1 3.707 0.076 . . . . . . 100 PRO HD3 . 18750 1 28 . 1 1 100 100 PRO CA C 13 61.20 0.0907 . 1 . . . . 100 PRO CA . 18750 1 29 . 1 1 100 100 PRO CB C 13 30.91 0.0737 . 1 . . . . 100 PRO CB . 18750 1 30 . 1 1 100 100 PRO CG C 13 27.25 0.0995 . 1 . . . . 100 PRO CG . 18750 1 31 . 1 1 100 100 PRO CD C 13 50.53 0.0822 . 1 . . . . 100 PRO CD . 18750 1 32 . 1 1 101 101 PRO HA H 1 4.204 0.013 . 1 . . . . 101 PRO HA . 18750 1 33 . 1 1 101 101 PRO HB2 H 1 2.380 0.039 . . . . . . 101 PRO HB2 . 18750 1 34 . 1 1 101 101 PRO HB3 H 1 2.006 0.029 . . . . . . 101 PRO HB3 . 18750 1 35 . 1 1 101 101 PRO HG2 H 1 2.222 0.041 . . . . . . 101 PRO HG2 . 18750 1 36 . 1 1 101 101 PRO HG3 H 1 2.042 0.000 . . . . . . 101 PRO HG3 . 18750 1 37 . 1 1 101 101 PRO HD2 H 1 3.300 0.009 . . . . . . 101 PRO HD2 . 18750 1 38 . 1 1 101 101 PRO HD3 H 1 3.112 0.017 . . . . . . 101 PRO HD3 . 18750 1 39 . 1 1 101 101 PRO CA C 13 66.13 0.13 . 1 . . . . 101 PRO CA . 18750 1 40 . 1 1 101 101 PRO CB C 13 32.00 0.06 . 1 . . . . 101 PRO CB . 18750 1 41 . 1 1 101 101 PRO CG C 13 27.45 0.08 . 1 . . . . 101 PRO CG . 18750 1 42 . 1 1 101 101 PRO CD C 13 50.35 0.06 . 1 . . . . 101 PRO CD . 18750 1 43 . 1 1 101 101 PRO N N 15 135.20 0.00 . 1 . . . . 101 PRO N . 18750 1 stop_ save_