################################### # 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 27391 _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 . _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-1H NOESY' . . . 27391 1 2 '2D 1H-13C HSQC' . . . 27391 1 3 '2D 1H-1H TOCSY' . . . 27391 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 PCA HA H 1 4.223 0.000 . 1 . . . . . 1 PCA HA . 27391 1 2 . 1 1 1 1 PCA HB2 H 1 2.399 0.000 . 2 . . . . . 1 PCA HB2 . 27391 1 3 . 1 1 1 1 PCA HB3 H 1 1.891 0.000 . 2 . . . . . 1 PCA HB3 . 27391 1 4 . 1 1 1 1 PCA HG2 H 1 2.275 0.000 . 1 . . . . . 1 PCA HG2 . 27391 1 5 . 1 1 1 1 PCA HG3 H 1 2.275 0.000 . 1 . . . . . 1 PCA HG3 . 27391 1 6 . 1 1 1 1 PCA CA C 13 59.113 0.000 . 1 . . . . . 1 PCA CA . 27391 1 7 . 1 1 1 1 PCA CB C 13 27.972 0.014 . 1 . . . . . 1 PCA CB . 27391 1 8 . 1 1 1 1 PCA CG C 13 31.887 0.000 . 1 . . . . . 1 PCA CG . 27391 1 9 . 1 1 2 2 ARG H H 1 8.312 0.010 . 1 . . . . . 2 ARG H . 27391 1 10 . 1 1 2 2 ARG HA H 1 4.173 0.004 . 1 . . . . . 2 ARG HA . 27391 1 11 . 1 1 2 2 ARG HB2 H 1 1.619 0.004 . 2 . . . . . 2 ARG HB2 . 27391 1 12 . 1 1 2 2 ARG HB3 H 1 1.679 0.006 . 2 . . . . . 2 ARG HB3 . 27391 1 13 . 1 1 2 2 ARG HG2 H 1 1.498 0.023 . 2 . . . . . 2 ARG HG2 . 27391 1 14 . 1 1 2 2 ARG HG3 H 1 1.512 0.005 . 2 . . . . . 2 ARG HG3 . 27391 1 15 . 1 1 2 2 ARG HD2 H 1 3.056 0.001 . 1 . . . . . 2 ARG HD2 . 27391 1 16 . 1 1 3 3 LEU H H 1 8.331 0.002 . 1 . . . . . 3 LEU H . 27391 1 17 . 1 1 3 3 LEU HA H 1 4.250 0.004 . 1 . . . . . 3 LEU HA . 27391 1 18 . 1 1 3 3 LEU HB2 H 1 1.482 0.010 . 1 . . . . . 3 LEU HB2 . 27391 1 19 . 1 1 3 3 LEU HG H 1 1.488 0.000 . 1 . . . . . 3 LEU HG . 27391 1 20 . 1 1 3 3 LEU HD11 H 1 0.706 0.004 . 2 . . . . . 3 LEU HD11 . 27391 1 21 . 1 1 3 3 LEU HD12 H 1 0.706 0.004 . 2 . . . . . 3 LEU HD12 . 27391 1 22 . 1 1 3 3 LEU HD13 H 1 0.706 0.004 . 2 . . . . . 3 LEU HD13 . 27391 1 23 . 1 1 3 3 LEU HD21 H 1 0.769 0.000 . 2 . . . . . 3 LEU HD21 . 27391 1 24 . 1 1 3 3 LEU HD22 H 1 0.769 0.000 . 2 . . . . . 3 LEU HD22 . 27391 1 25 . 1 1 3 3 LEU HD23 H 1 0.769 0.000 . 2 . . . . . 3 LEU HD23 . 27391 1 26 . 1 1 3 3 LEU CA C 13 55.580 0.000 . 1 . . . . . 3 LEU CA . 27391 1 27 . 1 1 3 3 LEU CG C 13 24.692 0.000 . 1 . . . . . 3 LEU CG . 27391 1 28 . 1 1 3 3 LEU CD1 C 13 23.208 0.000 . 2 . . . . . 3 LEU CD1 . 27391 1 29 . 1 1 3 3 LEU CD2 C 13 24.828 0.000 . 2 . . . . . 3 LEU CD2 . 27391 1 30 . 1 1 4 4 CYS H H 1 8.608 0.001 . 1 . . . . . 4 CYS H . 27391 1 31 . 1 1 4 4 CYS HA H 1 4.151 0.000 . 1 . . . . . 4 CYS HA . 27391 1 32 . 1 1 4 4 CYS HB2 H 1 3.265 0.000 . 2 . . . . . 4 CYS HB2 . 27391 1 33 . 1 1 4 4 CYS HB3 H 1 3.540 0.000 . 2 . . . . . 4 CYS HB3 . 27391 1 34 . 1 1 5 5 CYS H H 1 7.978 0.003 . 1 . . . . . 5 CYS H . 27391 1 35 . 1 1 5 5 CYS HA H 1 4.902 0.019 . 1 . . . . . 5 CYS HA . 27391 1 36 . 1 1 5 5 CYS HB2 H 1 2.684 0.000 . 2 . . . . . 5 CYS HB2 . 27391 1 37 . 1 1 5 5 CYS HB3 H 1 3.390 0.000 . 2 . . . . . 5 CYS HB3 . 27391 1 38 . 1 1 6 6 GLY H H 1 8.500 0.001 . 1 . . . . . 6 GLY H . 27391 1 39 . 1 1 6 6 GLY HA2 H 1 3.757 0.003 . 1 . . . . . 6 GLY HA2 . 27391 1 40 . 1 1 6 6 GLY CA C 13 45.120 0.000 . 1 . . . . . 6 GLY CA . 27391 1 41 . 1 1 7 7 PHE H H 1 8.091 0.002 . 1 . . . . . 7 PHE H . 27391 1 42 . 1 1 7 7 PHE HA H 1 4.742 0.004 . 1 . . . . . 7 PHE HA . 27391 1 43 . 1 1 7 7 PHE HB2 H 1 2.776 0.006 . 2 . . . . . 7 PHE HB2 . 27391 1 44 . 1 1 7 7 PHE HB3 H 1 2.990 0.006 . 2 . . . . . 7 PHE HB3 . 27391 1 45 . 1 1 7 7 PHE HD1 H 1 7.126 0.003 . 1 . . . . . 7 PHE HD1 . 27391 1 46 . 1 1 7 7 PHE HD2 H 1 7.126 0.003 . 1 . . . . . 7 PHE HD2 . 27391 1 47 . 1 1 7 7 PHE CB C 13 38.662 0.006 . 1 . . . . . 7 PHE CB . 27391 1 48 . 1 1 8 8 HYP HA H 1 4.444 0.005 . 1 . . . . . 8 HYP HA . 27391 1 49 . 1 1 8 8 HYP HB2 H 1 2.200 0.008 . 2 . . . . . 8 HYP HB2 . 27391 1 50 . 1 1 8 8 HYP HB3 H 1 1.922 0.005 . 2 . . . . . 8 HYP HB3 . 27391 1 51 . 1 1 8 8 HYP HG H 1 4.459 0.004 . 1 . . . . . 8 HYP HG . 27391 1 52 . 1 1 8 8 HYP HD22 H 1 3.578 0.006 . 2 . . . . . 8 HYP HD22 . 27391 1 53 . 1 1 8 8 HYP HD23 H 1 3.757 0.005 . 2 . . . . . 8 HYP HD23 . 27391 1 54 . 1 1 8 8 HYP CD C 13 58.304 0.041 . 1 . . . . . 8 HYP CD . 27391 1 55 . 1 1 9 9 LYS H H 1 8.528 0.003 . 1 . . . . . 9 LYS H . 27391 1 56 . 1 1 9 9 LYS HA H 1 4.157 0.004 . 1 . . . . . 9 LYS HA . 27391 1 57 . 1 1 9 9 LYS HB2 H 1 1.666 0.003 . 2 . . . . . 9 LYS HB2 . 27391 1 58 . 1 1 9 9 LYS HB3 H 1 1.740 0.004 . 2 . . . . . 9 LYS HB3 . 27391 1 59 . 1 1 9 9 LYS HG2 H 1 1.348 0.009 . 2 . . . . . 9 LYS HG2 . 27391 1 60 . 1 1 9 9 LYS HG3 H 1 1.386 0.012 . 2 . . . . . 9 LYS HG3 . 27391 1 61 . 1 1 9 9 LYS HD2 H 1 1.576 0.007 . 1 . . . . . 9 LYS HD2 . 27391 1 62 . 1 1 9 9 LYS HD3 H 1 1.576 0.007 . 1 . . . . . 9 LYS HD3 . 27391 1 63 . 1 1 9 9 LYS HE2 H 1 2.885 0.003 . 1 . . . . . 9 LYS HE2 . 27391 1 64 . 1 1 9 9 LYS HE3 H 1 2.886 0.003 . 1 . . . . . 9 LYS HE3 . 27391 1 65 . 1 1 9 9 LYS CA C 13 56.746 0.000 . 1 . . . . . 9 LYS CA . 27391 1 66 . 1 1 9 9 LYS CB C 13 32.797 0.009 . 1 . . . . . 9 LYS CB . 27391 1 67 . 1 1 9 9 LYS CE C 13 42.112 0.000 . 1 . . . . . 9 LYS CE . 27391 1 68 . 1 1 10 10 SER H H 1 8.134 0.022 . 1 . . . . . 10 SER H . 27391 1 69 . 1 1 10 10 SER HA H 1 4.268 0.002 . 1 . . . . . 10 SER HA . 27391 1 70 . 1 1 10 10 SER HB2 H 1 3.744 0.003 . 2 . . . . . 10 SER HB2 . 27391 1 71 . 1 1 10 10 SER HB3 H 1 3.718 0.018 . 2 . . . . . 10 SER HB3 . 27391 1 72 . 1 1 10 10 SER CA C 13 58.315 0.000 . 1 . . . . . 10 SER CA . 27391 1 73 . 1 1 10 10 SER CB C 13 63.674 0.016 . 1 . . . . . 10 SER CB . 27391 1 74 . 1 1 11 11 CYS H H 1 8.315 0.004 . 1 . . . . . 11 CYS H . 27391 1 75 . 1 1 11 11 CYS HA H 1 4.591 0.004 . 1 . . . . . 11 CYS HA . 27391 1 76 . 1 1 11 11 CYS HB2 H 1 3.072 0.008 . 2 . . . . . 11 CYS HB2 . 27391 1 77 . 1 1 11 11 CYS HB3 H 1 2.987 0.004 . 2 . . . . . 11 CYS HB3 . 27391 1 78 . 1 1 11 11 CYS CB C 13 41.885 0.029 . 1 . . . . . 11 CYS CB . 27391 1 79 . 1 1 12 12 ARG H H 1 8.625 0.003 . 1 . . . . . 12 ARG H . 27391 1 80 . 1 1 12 12 ARG HA H 1 4.311 0.005 . 1 . . . . . 12 ARG HA . 27391 1 81 . 1 1 12 12 ARG HB2 H 1 1.847 0.004 . 2 . . . . . 12 ARG HB2 . 27391 1 82 . 1 1 12 12 ARG HB3 H 1 1.596 0.004 . 2 . . . . . 12 ARG HB3 . 27391 1 83 . 1 1 12 12 ARG HG2 H 1 1.487 0.009 . 2 . . . . . 12 ARG HG2 . 27391 1 84 . 1 1 12 12 ARG HG3 H 1 1.493 0.008 . 2 . . . . . 12 ARG HG3 . 27391 1 85 . 1 1 12 12 ARG HD2 H 1 3.064 0.006 . 2 . . . . . 12 ARG HD2 . 27391 1 86 . 1 1 12 12 ARG HD3 H 1 3.074 0.000 . 2 . . . . . 12 ARG HD3 . 27391 1 87 . 1 1 12 12 ARG CA C 13 55.496 0.000 . 1 . . . . . 12 ARG CA . 27391 1 88 . 1 1 13 13 SER H H 1 7.784 0.004 . 1 . . . . . 13 SER H . 27391 1 89 . 1 1 13 13 SER HA H 1 4.369 0.005 . 1 . . . . . 13 SER HA . 27391 1 90 . 1 1 13 13 SER HB2 H 1 3.891 0.004 . 2 . . . . . 13 SER HB2 . 27391 1 91 . 1 1 13 13 SER HB3 H 1 3.784 0.002 . 2 . . . . . 13 SER HB3 . 27391 1 92 . 1 1 13 13 SER CA C 13 58.125 0.000 . 1 . . . . . 13 SER CA . 27391 1 93 . 1 1 13 13 SER CB C 13 64.098 0.025 . 1 . . . . . 13 SER CB . 27391 1 94 . 1 1 14 14 ARG H H 1 8.298 0.002 . 1 . . . . . 14 ARG H . 27391 1 95 . 1 1 14 14 ARG HA H 1 4.021 0.002 . 1 . . . . . 14 ARG HA . 27391 1 96 . 1 1 14 14 ARG HB2 H 1 1.752 0.006 . 2 . . . . . 14 ARG HB2 . 27391 1 97 . 1 1 14 14 ARG HB3 H 1 1.750 0.003 . 2 . . . . . 14 ARG HB3 . 27391 1 98 . 1 1 14 14 ARG HG2 H 1 1.522 0.005 . 2 . . . . . 14 ARG HG2 . 27391 1 99 . 1 1 14 14 ARG HG3 H 1 1.516 0.003 . 2 . . . . . 14 ARG HG3 . 27391 1 100 . 1 1 14 14 ARG HD2 H 1 3.075 0.002 . 1 . . . . . 14 ARG HD2 . 27391 1 101 . 1 1 14 14 ARG HE H 1 7.072 0.001 . 1 . . . . . 14 ARG HE . 27391 1 102 . 1 1 14 14 ARG CA C 13 57.780 0.000 . 1 . . . . . 14 ARG CA . 27391 1 103 . 1 1 15 15 GLN H H 1 8.100 0.002 . 1 . . . . . 15 GLN H . 27391 1 104 . 1 1 15 15 GLN HA H 1 4.173 0.004 . 1 . . . . . 15 GLN HA . 27391 1 105 . 1 1 15 15 GLN HB2 H 1 1.960 0.004 . 2 . . . . . 15 GLN HB2 . 27391 1 106 . 1 1 15 15 GLN HB3 H 1 1.856 0.004 . 2 . . . . . 15 GLN HB3 . 27391 1 107 . 1 1 15 15 GLN HG2 H 1 2.213 0.004 . 2 . . . . . 15 GLN HG2 . 27391 1 108 . 1 1 15 15 GLN HG3 H 1 2.214 0.004 . 2 . . . . . 15 GLN HG3 . 27391 1 109 . 1 1 15 15 GLN CA C 13 56.098 0.000 . 1 . . . . . 15 GLN CA . 27391 1 110 . 1 1 15 15 GLN CB C 13 28.691 0.000 . 1 . . . . . 15 GLN CB . 27391 1 111 . 1 1 15 15 GLN CG C 13 33.845 0.000 . 1 . . . . . 15 GLN CG . 27391 1 112 . 1 1 16 16 CYS H H 1 7.970 0.002 . 1 . . . . . 16 CYS H . 27391 1 113 . 1 1 16 16 CYS HA H 1 4.462 0.003 . 1 . . . . . 16 CYS HA . 27391 1 114 . 1 1 16 16 CYS HB2 H 1 3.076 0.009 . 2 . . . . . 16 CYS HB2 . 27391 1 115 . 1 1 16 16 CYS HB3 H 1 2.961 0.012 . 2 . . . . . 16 CYS HB3 . 27391 1 116 . 1 1 16 16 CYS CB C 13 42.169 0.009 . 1 . . . . . 16 CYS CB . 27391 1 117 . 1 1 17 17 LYS H H 1 8.063 0.002 . 1 . . . . . 17 LYS H . 27391 1 118 . 1 1 17 17 LYS HA H 1 4.449 0.006 . 1 . . . . . 17 LYS HA . 27391 1 119 . 1 1 17 17 LYS HB2 H 1 1.659 0.003 . 2 . . . . . 17 LYS HB2 . 27391 1 120 . 1 1 17 17 LYS HB3 H 1 1.579 0.007 . 2 . . . . . 17 LYS HB3 . 27391 1 121 . 1 1 17 17 LYS HG2 H 1 1.296 0.002 . 2 . . . . . 17 LYS HG2 . 27391 1 122 . 1 1 17 17 LYS HG3 H 1 1.339 0.006 . 2 . . . . . 17 LYS HG3 . 27391 1 123 . 1 1 17 17 LYS HD2 H 1 1.537 0.009 . 2 . . . . . 17 LYS HD2 . 27391 1 124 . 1 1 17 17 LYS HD3 H 1 1.534 0.010 . 2 . . . . . 17 LYS HD3 . 27391 1 125 . 1 1 17 17 LYS HE2 H 1 2.842 0.003 . 1 . . . . . 17 LYS HE2 . 27391 1 126 . 1 1 17 17 LYS HE3 H 1 2.842 0.004 . 1 . . . . . 17 LYS HE3 . 27391 1 127 . 1 1 17 17 LYS CB C 13 32.543 0.010 . 1 . . . . . 17 LYS CB . 27391 1 128 . 1 1 17 17 LYS CE C 13 42.053 0.000 . 1 . . . . . 17 LYS CE . 27391 1 129 . 1 1 18 18 HYP HA H 1 4.393 0.005 . 1 . . . . . 18 HYP HA . 27391 1 130 . 1 1 18 18 HYP HB2 H 1 2.174 0.013 . 2 . . . . . 18 HYP HB2 . 27391 1 131 . 1 1 18 18 HYP HB3 H 1 1.833 0.005 . 2 . . . . . 18 HYP HB3 . 27391 1 132 . 1 1 18 18 HYP HG H 1 4.453 0.005 . 1 . . . . . 18 HYP HG . 27391 1 133 . 1 1 18 18 HYP HD22 H 1 3.724 0.005 . 2 . . . . . 18 HYP HD22 . 27391 1 134 . 1 1 18 18 HYP HD23 H 1 3.640 0.002 . 2 . . . . . 18 HYP HD23 . 27391 1 135 . 1 1 18 18 HYP CD C 13 58.263 0.041 . 1 . . . . . 18 HYP CD . 27391 1 136 . 1 1 19 19 HIS H H 1 8.669 0.002 . 1 . . . . . 19 HIS H . 27391 1 137 . 1 1 19 19 HIS HA H 1 4.531 0.003 . 1 . . . . . 19 HIS HA . 27391 1 138 . 1 1 19 19 HIS HB2 H 1 3.091 0.009 . 2 . . . . . 19 HIS HB2 . 27391 1 139 . 1 1 19 19 HIS HB3 H 1 3.095 0.010 . 2 . . . . . 19 HIS HB3 . 27391 1 140 . 1 1 19 19 HIS CB C 13 28.999 0.000 . 1 . . . . . 19 HIS CB . 27391 1 141 . 1 1 20 20 ARG H H 1 8.361 0.002 . 1 . . . . . 20 ARG H . 27391 1 142 . 1 1 20 20 ARG HA H 1 4.180 0.004 . 1 . . . . . 20 ARG HA . 27391 1 143 . 1 1 20 20 ARG HB2 H 1 1.597 0.005 . 2 . . . . . 20 ARG HB2 . 27391 1 144 . 1 1 20 20 ARG HB3 H 1 1.650 0.012 . 2 . . . . . 20 ARG HB3 . 27391 1 145 . 1 1 20 20 ARG HG2 H 1 1.458 0.009 . 2 . . . . . 20 ARG HG2 . 27391 1 146 . 1 1 20 20 ARG HG3 H 1 1.460 0.009 . 2 . . . . . 20 ARG HG3 . 27391 1 147 . 1 1 20 20 ARG HD2 H 1 3.037 0.006 . 1 . . . . . 20 ARG HD2 . 27391 1 148 . 1 1 21 21 CYS H H 1 8.159 0.001 . 1 . . . . . 21 CYS H . 27391 1 149 . 1 1 21 21 CYS HA H 1 4.823 0.011 . 1 . . . . . 21 CYS HA . 27391 1 150 . 1 1 21 21 CYS HB2 H 1 3.283 0.002 . 2 . . . . . 21 CYS HB2 . 27391 1 151 . 1 1 21 21 CYS HB3 H 1 3.478 0.000 . 2 . . . . . 21 CYS HB3 . 27391 1 152 . 1 1 22 22 CYS H H 1 8.672 0.002 . 1 . . . . . 22 CYS H . 27391 1 153 . 1 1 22 22 CYS HA H 1 3.814 0.000 . 1 . . . . . 22 CYS HA . 27391 1 154 . 1 1 22 22 CYS HB2 H 1 3.203 0.000 . 1 . . . . . 22 CYS HB2 . 27391 1 stop_ save_