################################### # 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 25022 _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 0.2 _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 'For 1H, this is a upper limit for the variation observed for several signals in the same and different spectra. For 13C and 15N, it is estimated from the peak width.' _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 TOCSY' . . . 25022 1 3 '2D 1H-15N HSQC' . . . 25022 1 6 '2D 1H-13C HSQC aliphatic' . . . 25022 1 7 '2D 1H-13C HSQC aromatic' . . . 25022 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 ACE H H 1 1.98 0.01 . 1 . . . . 0 ACE H . 25022 1 2 . 1 1 1 1 ACE CM C 13 24.2 0.1 . 1 . . . . 0 ACE CM . 25022 1 3 . 1 1 2 2 TRP H H 1 8.31 0.01 . 1 . . . . 1 TRP H . 25022 1 4 . 1 1 2 2 TRP HA H 1 4.46 0.01 . 1 . . . . 1 TRP HA . 25022 1 5 . 1 1 2 2 TRP HB2 H 1 3.13 0.01 . 1 . . . . 1 TRP HB2 . 25022 1 6 . 1 1 2 2 TRP HB3 H 1 3.13 0.01 . 1 . . . . 1 TRP HB3 . 25022 1 7 . 1 1 2 2 TRP HD1 H 1 7.09 0.01 . 1 . . . . 1 TRP HD1 . 25022 1 8 . 1 1 2 2 TRP HE1 H 1 10.06 0.01 . 1 . . . . 1 TRP HE1 . 25022 1 9 . 1 1 2 2 TRP HE3 H 1 7.54 0.01 . 1 . . . . 1 TRP HE3 . 25022 1 10 . 1 1 2 2 TRP HZ2 H 1 7.44 0.01 . 1 . . . . 1 TRP HZ2 . 25022 1 11 . 1 1 2 2 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 1 TRP HZ3 . 25022 1 12 . 1 1 2 2 TRP HH2 H 1 7.22 0.01 . 1 . . . . 1 TRP HH2 . 25022 1 13 . 1 1 2 2 TRP CA C 13 57.8 0.1 . 1 . . . . 1 TRP CA . 25022 1 14 . 1 1 2 2 TRP CB C 13 29.4 0.1 . 1 . . . . 1 TRP CB . 25022 1 15 . 1 1 2 2 TRP CD1 C 13 126.9 0.1 . 1 . . . . 1 TRP CD1 . 25022 1 16 . 1 1 2 2 TRP CE3 C 13 120.9 0.1 . 1 . . . . 1 TRP CE3 . 25022 1 17 . 1 1 2 2 TRP CZ2 C 13 114.4 0.1 . 1 . . . . 1 TRP CZ2 . 25022 1 18 . 1 1 2 2 TRP CZ3 C 13 121.9 0.1 . 1 . . . . 1 TRP CZ3 . 25022 1 19 . 1 1 2 2 TRP CH2 C 13 124.5 0.1 . 1 . . . . 1 TRP CH2 . 25022 1 20 . 1 1 2 2 TRP N N 15 127.4 0.2 . 1 . . . . 1 TRP N . 25022 1 21 . 1 1 2 2 TRP NE1 N 15 129.0 0.2 . 1 . . . . 1 TRP NE1 . 25022 1 22 . 1 1 3 3 LYS H H 1 7.97 0.01 . 1 . . . . 2 LYS H . 25022 1 23 . 1 1 3 3 LYS HA H 1 4.06 0.01 . 1 . . . . 2 LYS HA . 25022 1 24 . 1 1 3 3 LYS HB2 H 1 1.44 0.01 . 2 . . . . 2 LYS HB2 . 25022 1 25 . 1 1 3 3 LYS HB3 H 1 1.37 0.01 . 2 . . . . 2 LYS HB3 . 25022 1 26 . 1 1 3 3 LYS HG2 H 1 1.02 0.01 . 2 . . . . 2 LYS HG2 . 25022 1 27 . 1 1 3 3 LYS HG3 H 1 1.02 0.01 . 2 . . . . 2 LYS HG3 . 25022 1 28 . 1 1 3 3 LYS HD2 H 1 1.47 0.01 . 2 . . . . 2 LYS HD2 . 25022 1 29 . 1 1 3 3 LYS HD3 H 1 1.47 0.01 . 2 . . . . 2 LYS HD3 . 25022 1 30 . 1 1 3 3 LYS HE2 H 1 2.73 0.01 . 2 . . . . 2 LYS HE2 . 25022 1 31 . 1 1 3 3 LYS HE3 H 1 2.73 0.01 . 2 . . . . 2 LYS HE3 . 25022 1 32 . 1 1 3 3 LYS CA C 13 55.6 0.1 . 1 . . . . 2 LYS CA . 25022 1 33 . 1 1 3 3 LYS CB C 13 33.4 0.1 . 1 . . . . 2 LYS CB . 25022 1 34 . 1 1 3 3 LYS CG C 13 24.3 0.1 . 1 . . . . 2 LYS CG . 25022 1 35 . 1 1 3 3 LYS CD C 13 28.9 0.1 . 1 . . . . 2 LYS CD . 25022 1 36 . 1 1 3 3 LYS CE C 13 41.7 0.1 . 1 . . . . 2 LYS CE . 25022 1 37 . 1 1 3 3 LYS N N 15 123.4 0.2 . 1 . . . . 2 LYS N . 25022 1 38 . 1 1 4 4 TRP H H 1 7.87 0.01 . 1 . . . . 3 TRP H . 25022 1 39 . 1 1 4 4 TRP HA H 1 4.30 0.01 . 1 . . . . 3 TRP HA . 25022 1 40 . 1 1 4 4 TRP HB2 H 1 3.06 0.01 . 1 . . . . 3 TRP HB2 . 25022 1 41 . 1 1 4 4 TRP HB3 H 1 3.06 0.01 . 1 . . . . 3 TRP HB3 . 25022 1 42 . 1 1 4 4 TRP HD1 H 1 7.19 0.01 . 1 . . . . 3 TRP HD1 . 25022 1 43 . 1 1 4 4 TRP HE1 H 1 10.25 0.01 . 1 . . . . 3 TRP HE1 . 25022 1 44 . 1 1 4 4 TRP HE3 H 1 7.54 0.01 . 1 . . . . 3 TRP HE3 . 25022 1 45 . 1 1 4 4 TRP HZ2 H 1 7.44 0.01 . 1 . . . . 3 TRP HZ2 . 25022 1 46 . 1 1 4 4 TRP HZ3 H 1 7.11 0.01 . 1 . . . . 3 TRP HZ3 . 25022 1 47 . 1 1 4 4 TRP HH2 H 1 7.22 0.01 . 1 . . . . 3 TRP HH2 . 25022 1 48 . 1 1 4 4 TRP CA C 13 55.6 0.1 . 1 . . . . 3 TRP CA . 25022 1 49 . 1 1 4 4 TRP CB C 13 29.5 0.1 . 1 . . . . 3 TRP CB . 25022 1 50 . 1 1 4 4 TRP CD1 C 13 127.0 0.1 . 1 . . . . 3 TRP CD1 . 25022 1 51 . 1 1 4 4 TRP CE3 C 13 120.9 0.1 . 1 . . . . 3 TRP CE3 . 25022 1 52 . 1 1 4 4 TRP CZ2 C 13 114.1 0.1 . 1 . . . . 3 TRP CZ2 . 25022 1 53 . 1 1 4 4 TRP CZ3 C 13 121.9 0.1 . 1 . . . . 3 TRP CZ3 . 25022 1 54 . 1 1 4 4 TRP CH2 C 13 124.5 0.1 . 1 . . . . 3 TRP CH2 . 25022 1 55 . 1 1 4 4 TRP N N 15 121.5 0.2 . 1 . . . . 3 TRP N . 25022 1 56 . 1 1 4 4 TRP NE1 N 15 129.6 0.2 . 1 . . . . 3 TRP NE1 . 25022 1 57 . 1 1 5 5 TRP H H 1 7.47 0.01 . 1 . . . . 4 TRP H . 25022 1 58 . 1 1 5 5 TRP HA H 1 4.66 0.01 . 1 . . . . 4 TRP HA . 25022 1 59 . 1 1 5 5 TRP HB2 H 1 3.14 0.01 . 2 . . . . 4 TRP HB2 . 25022 1 60 . 1 1 5 5 TRP HB3 H 1 2.97 0.01 . 2 . . . . 4 TRP HB3 . 25022 1 61 . 1 1 5 5 TRP HD1 H 1 7.08 0.01 . 1 . . . . 4 TRP HD1 . 25022 1 62 . 1 1 5 5 TRP HE1 H 1 10.22 0.01 . 1 . . . . 4 TRP HE1 . 25022 1 63 . 1 1 5 5 TRP HE3 H 1 7.47 0.01 . 1 . . . . 4 TRP HE3 . 25022 1 64 . 1 1 5 5 TRP HZ2 H 1 7.41 0.01 . 1 . . . . 4 TRP HZ2 . 25022 1 65 . 1 1 5 5 TRP HZ3 H 1 7.06 0.01 . 1 . . . . 4 TRP HZ3 . 25022 1 66 . 1 1 5 5 TRP HH2 H 1 7.18 0.01 . 1 . . . . 4 TRP HH2 . 25022 1 67 . 1 1 5 5 TRP CA C 13 54.4 0.1 . 1 . . . . 4 TRP CA . 25022 1 68 . 1 1 5 5 TRP CB C 13 29.0 0.1 . 1 . . . . 4 TRP CB . 25022 1 69 . 1 1 5 5 TRP CD1 C 13 127.3 0.1 . 1 . . . . 4 TRP CD1 . 25022 1 70 . 1 1 5 5 TRP CE3 C 13 120.7 0.1 . 1 . . . . 4 TRP CE3 . 25022 1 71 . 1 1 5 5 TRP CZ2 C 13 114.5 0.1 . 1 . . . . 4 TRP CZ2 . 25022 1 72 . 1 1 5 5 TRP CZ3 C 13 121.1 0.1 . 1 . . . . 4 TRP CZ3 . 25022 1 73 . 1 1 5 5 TRP CH2 C 13 124.6 0.1 . 1 . . . . 4 TRP CH2 . 25022 1 74 . 1 1 5 5 TRP N N 15 124.6 0.2 . 1 . . . . 4 TRP N . 25022 1 75 . 1 1 5 5 TRP NE1 N 15 124.6 0.2 . 1 . . . . 4 TRP NE1 . 25022 1 76 . 1 1 6 6 PRO HA H 1 4.07 0.01 . 1 . . . . 5 PRO HA . 25022 1 77 . 1 1 6 6 PRO HB2 H 1 2.20 0.01 . 2 . . . . 5 PRO HB2 . 25022 1 78 . 1 1 6 6 PRO HB3 H 1 1.85 0.01 . 2 . . . . 5 PRO HB3 . 25022 1 79 . 1 1 6 6 PRO HG2 H 1 1.91 0.01 . 1 . . . . 5 PRO HG2 . 25022 1 80 . 1 1 6 6 PRO HG3 H 1 1.91 0.01 . 1 . . . . 5 PRO HG3 . 25022 1 81 . 1 1 6 6 PRO HD2 H 1 3.46 0.01 . 1 . . . . 5 PRO HD2 . 25022 1 82 . 1 1 6 6 PRO HD3 H 1 3.46 0.01 . 1 . . . . 5 PRO HD3 . 25022 1 83 . 1 1 6 6 PRO CA C 13 63.4 0.1 . 1 . . . . 5 PRO CA . 25022 1 84 . 1 1 6 6 PRO CB C 13 31.8 0.1 . 1 . . . . 5 PRO CB . 25022 1 85 . 1 1 6 6 PRO CG C 13 27.2 0.1 . 1 . . . . 5 PRO CG . 25022 1 86 . 1 1 6 6 PRO CD C 13 50.5 0.1 . 1 . . . . 5 PRO CD . 25022 1 87 . 1 1 7 7 GLY H H 1 7.63 0.01 . 1 . . . . 6 GLY H . 25022 1 88 . 1 1 7 7 GLY HA2 H 1 3.72 0.01 . 2 . . . . 6 GLY HA2 . 25022 1 89 . 1 1 7 7 GLY HA3 H 1 3.59 0.01 . 2 . . . . 6 GLY HA3 . 25022 1 90 . 1 1 7 7 GLY CA C 13 44.7 0.1 . 1 . . . . 6 GLY CA . 25022 1 91 . 1 1 7 7 GLY N N 15 107.6 0.2 . 1 . . . . 6 GLY N . 25022 1 92 . 1 1 8 8 ILE H H 1 7.74 0.01 . 1 . . . . 7 ILE H . 25022 1 93 . 1 1 8 8 ILE HA H 1 3.90 0.01 . 1 . . . . 7 ILE HA . 25022 1 94 . 1 1 8 8 ILE HB H 1 1.47 0.01 . 1 . . . . 7 ILE HB . 25022 1 95 . 1 1 8 8 ILE HG12 H 1 1.13 0.01 . 2 . . . . 7 ILE HG12 . 25022 1 96 . 1 1 8 8 ILE HG13 H 1 0.94 0.01 . 2 . . . . 7 ILE HG13 . 25022 1 97 . 1 1 8 8 ILE HG21 H 1 0.60 0.01 . 1 . . . . 7 ILE HG21 . 25022 1 98 . 1 1 8 8 ILE HG22 H 1 0.60 0.01 . 1 . . . . 7 ILE HG22 . 25022 1 99 . 1 1 8 8 ILE HG23 H 1 0.60 0.01 . 1 . . . . 7 ILE HG23 . 25022 1 100 . 1 1 8 8 ILE HD11 H 1 0.66 0.01 . 1 . . . . 7 ILE HD11 . 25022 1 101 . 1 1 8 8 ILE HD12 H 1 0.66 0.01 . 1 . . . . 7 ILE HD12 . 25022 1 102 . 1 1 8 8 ILE HD13 H 1 0.66 0.01 . 1 . . . . 7 ILE HD13 . 25022 1 103 . 1 1 8 8 ILE CA C 13 61.6 0.1 . 1 . . . . 7 ILE CA . 25022 1 104 . 1 1 8 8 ILE CB C 13 38.3 0.1 . 1 . . . . 7 ILE CB . 25022 1 105 . 1 1 8 8 ILE CG1 C 13 27.2 0.1 . 1 . . . . 7 ILE CG1 . 25022 1 106 . 1 1 8 8 ILE CG2 C 13 16.8 0.1 . 1 . . . . 7 ILE CG2 . 25022 1 107 . 1 1 8 8 ILE CD1 C 13 13.0 0.1 . 1 . . . . 7 ILE CD1 . 25022 1 108 . 1 1 8 8 ILE N N 15 119.7 0.2 . 1 . . . . 7 ILE N . 25022 1 109 . 1 1 9 9 PHE H H 1 8.31 0.01 . 1 . . . . 8 PHE H . 25022 1 110 . 1 1 9 9 PHE HA H 1 4.60 0.01 . 1 . . . . 8 PHE HA . 25022 1 111 . 1 1 9 9 PHE HB2 H 1 3.19 0.01 . 2 . . . . 8 PHE HB2 . 25022 1 112 . 1 1 9 9 PHE HB3 H 1 2.94 0.01 . 2 . . . . 8 PHE HB3 . 25022 1 113 . 1 1 9 9 PHE HD1 H 1 7.24 0.01 . 3 . . . . 8 PHE HD1 . 25022 1 114 . 1 1 9 9 PHE HD2 H 1 7.24 0.01 . 3 . . . . 8 PHE HD2 . 25022 1 115 . 1 1 9 9 PHE HE1 H 1 7.32 0.01 . 3 . . . . 8 PHE HE1 . 25022 1 116 . 1 1 9 9 PHE HE2 H 1 7.32 0.01 . 3 . . . . 8 PHE HE2 . 25022 1 117 . 1 1 9 9 PHE HZ H 1 7.27 0.01 . 1 . . . . 8 PHE HZ . 25022 1 118 . 1 1 9 9 PHE CA C 13 57.3 0.1 . 1 . . . . 8 PHE CA . 25022 1 119 . 1 1 9 9 PHE CB C 13 39.3 0.1 . 1 . . . . 8 PHE CB . 25022 1 120 . 1 1 9 9 PHE CD1 C 13 131.7 0.1 . 3 . . . . 8 PHE CD1 . 25022 1 121 . 1 1 9 9 PHE CD2 C 13 131.7 0.1 . 3 . . . . 8 PHE CD2 . 25022 1 122 . 1 1 9 9 PHE CE1 C 13 131.4 0.1 . 3 . . . . 8 PHE CE1 . 25022 1 123 . 1 1 9 9 PHE CE2 C 13 131.4 0.1 . 3 . . . . 8 PHE CE2 . 25022 1 124 . 1 1 9 9 PHE CZ C 13 129.8 0.1 . 1 . . . . 8 PHE CZ . 25022 1 125 . 1 1 9 9 PHE N N 15 123.4 0.2 . 1 . . . . 8 PHE N . 25022 1 126 . 1 1 10 10 AMD H H 1 7.43 0.01 . 2 . . . . 9 AMD H . 25022 1 127 . 1 1 10 10 AMD HN2 H 1 7.20 0.01 . 2 . . . . 9 AMD HN2 . 25022 1 128 . 1 1 10 10 AMD N N 15 108.8 0.2 . 1 . . . . 9 AMD N . 25022 1 stop_ save_