################################### # 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 25739 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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' . . . 25739 1 2 '2D 1H-1H TOCSY' . . . 25739 1 3 '2D 1H-1H NOESY' . . . 25739 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 SDF-1 HA H 1 4.56 0.01 . 1 . . . . 1 SDF-1 HA . 25739 1 2 . 1 1 1 1 SDF-1 HB2 H 1 3.04 0.01 . 2 . . . . 1 SDF-1 HB2 . 25739 1 3 . 1 1 1 1 SDF-1 HB3 H 1 3.64 0.01 . 2 . . . . 1 SDF-1 HB3 . 25739 1 4 . 1 1 1 1 SDF-1 HD1 H 1 7.47 0.01 . 3 . . . . 1 SDF-1 HD1 . 25739 1 5 . 1 1 1 1 SDF-1 HD2 H 1 7.47 0.01 . 3 . . . . 1 SDF-1 HD2 . 25739 1 6 . 1 1 1 1 SDF-1 HE1 H 1 7.41 0.01 . 3 . . . . 1 SDF-1 HE1 . 25739 1 7 . 1 1 1 1 SDF-1 HE2 H 1 7.41 0.01 . 3 . . . . 1 SDF-1 HE2 . 25739 1 8 . 1 1 1 1 SDF-1 HZ H 1 7.42 0.01 . 1 . . . . 1 SDF-1 HZ . 25739 1 9 . 1 1 1 1 SDF-1 CB C 13 37.4 0.1 . 1 . . . . 1 SDF-1 CB . 25739 1 10 . 1 1 1 1 SDF-1 CD1 C 13 124.1 0.1 . 3 . . . . 1 SDF-1 CD1 . 25739 1 11 . 1 1 1 1 SDF-1 CD2 C 13 124.1 0.1 . 3 . . . . 1 SDF-1 CD2 . 25739 1 12 . 1 1 1 1 SDF-1 CE1 C 13 125.3 0.1 . 3 . . . . 1 SDF-1 CE1 . 25739 1 13 . 1 1 1 1 SDF-1 CE2 C 13 125.3 0.1 . 3 . . . . 1 SDF-1 CE2 . 25739 1 14 . 1 1 1 1 SDF-1 CZ C 13 122.4 0.1 . 1 . . . . 1 SDF-1 CZ . 25739 1 15 . 1 1 2 2 CYS HA H 1 5.46 0.01 . 1 . . . . 2 C HA . 25739 1 16 . 1 1 2 2 CYS HB2 H 1 3.38 0.01 . 2 . . . . 2 C HB2 . 25739 1 17 . 1 1 2 2 CYS HB3 H 1 3.55 0.01 . 2 . . . . 2 C HB3 . 25739 1 18 . 1 1 3 3 TYR H H 1 7.71 0.01 . 1 . . . . 3 Y HN . 25739 1 19 . 1 1 3 3 TYR HA H 1 4.45 0.01 . 1 . . . . 3 Y HA . 25739 1 20 . 1 1 3 3 TYR HB2 H 1 3.04 0.01 . 2 . . . . 3 Y HB2 . 25739 1 21 . 1 1 3 3 TYR HB3 H 1 3.16 0.01 . 2 . . . . 3 Y HB3 . 25739 1 22 . 1 1 3 3 TYR HD1 H 1 7.24 0.01 . 3 . . . . 3 Y HD1 . 25739 1 23 . 1 1 3 3 TYR HD2 H 1 7.24 0.01 . 3 . . . . 3 Y HD2 . 25739 1 24 . 1 1 3 3 TYR HE1 H 1 7.01 0.01 . 3 . . . . 3 Y HE1 . 25739 1 25 . 1 1 3 3 TYR HE2 H 1 7.01 0.01 . 3 . . . . 3 Y HE2 . 25739 1 26 . 1 1 3 3 TYR CA C 13 51.9 0.1 . 1 . . . . 3 Y CA . 25739 1 27 . 1 1 3 3 TYR CB C 13 30.9 0.1 . 1 . . . . 3 Y CB . 25739 1 28 . 1 1 3 3 TYR CD1 C 13 126.3 0.1 . 3 . . . . 3 Y CD1 . 25739 1 29 . 1 1 3 3 TYR CD2 C 13 126.3 0.1 . 3 . . . . 3 Y CD2 . 25739 1 30 . 1 1 3 3 TYR CE1 C 13 111.3 0.1 . 3 . . . . 3 Y CE1 . 25739 1 31 . 1 1 3 3 TYR CE2 C 13 111.3 0.1 . 3 . . . . 3 Y CE2 . 25739 1 32 . 1 1 4 4 TRP H H 1 7.86 0.01 . 1 . . . . 4 W HN . 25739 1 33 . 1 1 4 4 TRP HA H 1 4.62 0.01 . 1 . . . . 4 W HA . 25739 1 34 . 1 1 4 4 TRP HB2 H 1 3.14 0.01 . 2 . . . . 4 W HB2 . 25739 1 35 . 1 1 4 4 TRP HB3 H 1 3.30 0.01 . 2 . . . . 4 W HB3 . 25739 1 36 . 1 1 4 4 TRP HD1 H 1 7.06 0.01 . 1 . . . . 4 W HD1 . 25739 1 37 . 1 1 4 4 TRP HE1 H 1 10.19 0.01 . 1 . . . . 4 W HE1 . 25739 1 38 . 1 1 4 4 TRP HE3 H 1 7.54 0.01 . 1 . . . . 4 W HE3 . 25739 1 39 . 1 1 4 4 TRP HZ2 H 1 7.66 0.01 . 1 . . . . 4 W HZ2 . 25739 1 40 . 1 1 4 4 TRP HZ3 H 1 7.28 0.01 . 1 . . . . 4 W HZ3 . 25739 1 41 . 1 1 4 4 TRP HH2 H 1 7.37 0.01 . 1 . . . . 4 W HH2 . 25739 1 42 . 1 1 4 4 TRP CB C 13 21.3 0.1 . 1 . . . . 4 W CB . 25739 1 43 . 1 1 4 4 TRP CD1 C 13 120.2 0.1 . 1 . . . . 4 W CD1 . 25739 1 44 . 1 1 4 4 TRP CE3 C 13 114.1 0.1 . 1 . . . . 4 W CE3 . 25739 1 45 . 1 1 4 4 TRP CZ2 C 13 107.5 0.1 . 1 . . . . 4 W CZ2 . 25739 1 46 . 1 1 4 4 TRP CZ3 C 13 115.0 0.1 . 1 . . . . 4 W CZ3 . 25739 1 47 . 1 1 4 4 TRP CH2 C 13 117.5 0.1 . 1 . . . . 4 W CH2 . 25739 1 48 . 1 1 5 5 LYS H H 1 8.05 0.01 . 1 . . . . 5 K HN . 25739 1 49 . 1 1 5 5 LYS HA H 1 4.18 0.01 . 1 . . . . 5 K HA . 25739 1 50 . 1 1 5 5 LYS HB2 H 1 1.70 0.01 . 2 . . . . 5 K HB2 . 25739 1 51 . 1 1 5 5 LYS HB3 H 1 1.70 0.01 . 2 . . . . 5 K HB3 . 25739 1 52 . 1 1 5 5 LYS HG2 H 1 1.04 0.01 . 2 . . . . 5 K HG2 . 25739 1 53 . 1 1 5 5 LYS HG3 H 1 1.04 0.01 . 2 . . . . 5 K HG3 . 25739 1 54 . 1 1 5 5 LYS HD2 H 1 1.59 0.01 . 2 . . . . 5 K HD2 . 25739 1 55 . 1 1 5 5 LYS HD3 H 1 1.59 0.01 . 2 . . . . 5 K HD3 . 25739 1 56 . 1 1 5 5 LYS HE2 H 1 2.93 0.01 . 2 . . . . 5 K HE2 . 25739 1 57 . 1 1 5 5 LYS HE3 H 1 2.93 0.01 . 2 . . . . 5 K HE3 . 25739 1 58 . 1 1 5 5 LYS HZ1 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 59 . 1 1 5 5 LYS HZ2 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 60 . 1 1 5 5 LYS HZ3 H 1 7.53 0.01 . 1 . . . . 5 K HZ . 25739 1 61 . 1 1 5 5 LYS CG C 13 17.3 0.1 . 1 . . . . 5 K CG . 25739 1 62 . 1 1 5 5 LYS CD C 13 21.7 0.1 . 1 . . . . 5 K CD . 25739 1 63 . 1 1 5 5 LYS CE C 13 34.7 0.1 . 1 . . . . 5 K CE . 25739 1 64 . 1 1 6 6 THR H H 1 7.23 0.01 . 1 . . . . 6 T HN . 25739 1 65 . 1 1 6 6 THR HA H 1 4.26 0.01 . 1 . . . . 6 T HA . 25739 1 66 . 1 1 6 6 THR HB H 1 4.43 0.01 . 2 . . . . 6 T HB . 25739 1 67 . 1 1 6 6 THR HG21 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 68 . 1 1 6 6 THR HG22 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 69 . 1 1 6 6 THR HG23 H 1 1.38 0.01 . 2 . . . . 6 T HG2 . 25739 1 70 . 1 1 6 6 THR CA C 13 55.9 0.1 . 1 . . . . 6 T CA . 25739 1 71 . 1 1 6 6 THR CB C 13 62.2 0.1 . 1 . . . . 6 T CB . 25739 1 72 . 1 1 7 7 CYS H H 1 7.95 0.01 . 1 . . . . 7 C HN . 25739 1 73 . 1 1 7 7 CYS HA H 1 5.37 0.01 . 1 . . . . 7 C HA . 25739 1 74 . 1 1 7 7 CYS HB2 H 1 4.34 0.01 . 2 . . . . 7 C HB2 . 25739 1 75 . 1 1 7 7 CYS HB3 H 1 4.34 0.01 . 2 . . . . 7 C HB3 . 25739 1 76 . 1 1 7 7 CYS CB C 13 29.6 0.1 . 1 . . . . 7 C CB . 25739 1 77 . 1 1 8 8 THR H H 1 7.52 0.01 . 1 . . . . 8 T HN . 25739 1 78 . 1 1 8 8 THR HA H 1 4.46 0.01 . 1 . . . . 8 T HA . 25739 1 79 . 1 1 8 8 THR HB H 1 4.43 0.01 . 2 . . . . 8 T HB . 25739 1 80 . 1 1 8 8 THR HG21 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 81 . 1 1 8 8 THR HG22 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 82 . 1 1 8 8 THR HG23 H 1 1.31 0.01 . 2 . . . . 8 T HG2 . 25739 1 83 . 1 1 8 8 THR CA C 13 54.5 0.1 . 1 . . . . 8 T CA . 25739 1 84 . 1 1 8 8 THR CB C 13 63.2 0.1 . 1 . . . . 8 T CB . 25739 1 stop_ save_