################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30667 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 TOCSY' . . . 30667 1 2 '2D 1H-1H NOESY' . . . 30667 1 3 '2D 1H-15N HSQC' . . . 30667 1 4 '2D 1H-13C HSQC' . . . 30667 1 5 '2D 1H-1H E.COSY' . . . 30667 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 GLY H H 1 8.423 0.003 . . . . . . A 1 GLY H1 . 30667 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.824 0.013 . . . . . . A 1 GLY HA2 . 30667 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.287 0.012 . . . . . . A 1 GLY HA3 . 30667 1 4 . 1 . 1 1 1 GLY CA C 13 42.471 0.003 . . . . . . A 1 GLY CA . 30667 1 5 . 1 . 1 1 1 GLY N N 15 108.204 0.000 . . . . . . A 1 GLY N . 30667 1 6 . 1 . 1 2 2 LYS H H 1 7.833 0.010 . . . . . . A 2 LYS H . 30667 1 7 . 1 . 1 2 2 LYS HA H 1 4.475 0.008 . . . . . . A 2 LYS HA . 30667 1 8 . 1 . 1 2 2 LYS HB2 H 1 1.934 0.007 . . . . . . A 2 LYS HB2 . 30667 1 9 . 1 . 1 2 2 LYS HB3 H 1 1.935 0.007 . . . . . . A 2 LYS HB3 . 30667 1 10 . 1 . 1 2 2 LYS HG2 H 1 1.410 0.010 . . . . . . A 2 LYS HG2 . 30667 1 11 . 1 . 1 2 2 LYS HG3 H 1 1.353 0.008 . . . . . . A 2 LYS HG3 . 30667 1 12 . 1 . 1 2 2 LYS HD2 H 1 1.674 0.009 . . . . . . A 2 LYS HD2 . 30667 1 13 . 1 . 1 2 2 LYS HD3 H 1 1.681 0.009 . . . . . . A 2 LYS HD3 . 30667 1 14 . 1 . 1 2 2 LYS HE2 H 1 2.959 0.007 . . . . . . A 2 LYS HE2 . 30667 1 15 . 1 . 1 2 2 LYS HE3 H 1 2.959 0.007 . . . . . . A 2 LYS HE3 . 30667 1 16 . 1 . 1 2 2 LYS HZ1 H 1 7.533 0.003 . . . . . . A 2 LYS HZ1 . 30667 1 17 . 1 . 1 2 2 LYS HZ2 H 1 7.533 0.003 . . . . . . A 2 LYS HZ2 . 30667 1 18 . 1 . 1 2 2 LYS HZ3 H 1 7.533 0.003 . . . . . . A 2 LYS HZ3 . 30667 1 19 . 1 . 1 2 2 LYS CA C 13 53.091 0.000 . . . . . . A 2 LYS CA . 30667 1 20 . 1 . 1 2 2 LYS CB C 13 30.345 0.000 . . . . . . A 2 LYS CB . 30667 1 21 . 1 . 1 2 2 LYS CG C 13 22.416 0.001 . . . . . . A 2 LYS CG . 30667 1 22 . 1 . 1 2 2 LYS CD C 13 26.057 0.000 . . . . . . A 2 LYS CD . 30667 1 23 . 1 . 1 2 2 LYS CE C 13 39.345 0.000 . . . . . . A 2 LYS CE . 30667 1 24 . 1 . 1 2 2 LYS N N 15 121.155 0.000 . . . . . . A 2 LYS N . 30667 1 25 . 1 . 1 2 2 LYS NZ N 15 112.657 0.000 . . . . . . A 2 LYS NZ . 30667 1 26 . 1 . 1 3 3 CYS H H 1 8.451 0.002 . . . . . . A 3 CYS H . 30667 1 27 . 1 . 1 3 3 CYS HA H 1 5.507 0.012 . . . . . . A 3 CYS HA . 30667 1 28 . 1 . 1 3 3 CYS HB2 H 1 2.912 0.016 . . . . . . A 3 CYS HB2 . 30667 1 29 . 1 . 1 3 3 CYS HB3 H 1 2.599 0.005 . . . . . . A 3 CYS HB3 . 30667 1 30 . 1 . 1 3 3 CYS CA C 13 53.252 0.000 . . . . . . A 3 CYS CA . 30667 1 31 . 1 . 1 3 3 CYS CB C 13 45.846 0.011 . . . . . . A 3 CYS CB . 30667 1 32 . 1 . 1 3 3 CYS N N 15 119.064 0.000 . . . . . . A 3 CYS N . 30667 1 33 . 1 . 1 4 4 LEU H H 1 9.103 0.003 . . . . . . A 4 LEU H . 30667 1 34 . 1 . 1 4 4 LEU HA H 1 4.464 0.003 . . . . . . A 4 LEU HA . 30667 1 35 . 1 . 1 4 4 LEU HB2 H 1 1.705 0.015 . . . . . . A 4 LEU HB2 . 30667 1 36 . 1 . 1 4 4 LEU HB3 H 1 1.508 0.005 . . . . . . A 4 LEU HB3 . 30667 1 37 . 1 . 1 4 4 LEU HG H 1 1.688 0.008 . . . . . . A 4 LEU HG . 30667 1 38 . 1 . 1 4 4 LEU HD11 H 1 0.994 0.009 . . . . . . A 4 LEU HD11 . 30667 1 39 . 1 . 1 4 4 LEU HD12 H 1 0.994 0.009 . . . . . . A 4 LEU HD12 . 30667 1 40 . 1 . 1 4 4 LEU HD13 H 1 0.994 0.009 . . . . . . A 4 LEU HD13 . 30667 1 41 . 1 . 1 4 4 LEU HD21 H 1 0.951 0.007 . . . . . . A 4 LEU HD21 . 30667 1 42 . 1 . 1 4 4 LEU HD22 H 1 0.951 0.007 . . . . . . A 4 LEU HD22 . 30667 1 43 . 1 . 1 4 4 LEU HD23 H 1 0.951 0.007 . . . . . . A 4 LEU HD23 . 30667 1 44 . 1 . 1 4 4 LEU CA C 13 51.128 0.000 . . . . . . A 4 LEU CA . 30667 1 45 . 1 . 1 4 4 LEU CB C 13 40.791 0.007 . . . . . . A 4 LEU CB . 30667 1 46 . 1 . 1 4 4 LEU CG C 13 24.412 0.000 . . . . . . A 4 LEU CG . 30667 1 47 . 1 . 1 4 4 LEU CD1 C 13 22.358 0.000 . . . . . . A 4 LEU CD1 . 30667 1 48 . 1 . 1 4 4 LEU CD2 C 13 20.370 0.000 . . . . . . A 4 LEU CD2 . 30667 1 49 . 1 . 1 4 4 LEU N N 15 123.075 0.000 . . . . . . A 4 LEU N . 30667 1 50 . 1 . 1 5 5 PHE H H 1 8.613 0.001 . . . . . . A 5 PHE H . 30667 1 51 . 1 . 1 5 5 PHE HA H 1 4.650 0.015 . . . . . . A 5 PHE HA . 30667 1 52 . 1 . 1 5 5 PHE HB2 H 1 3.327 0.009 . . . . . . A 5 PHE HB2 . 30667 1 53 . 1 . 1 5 5 PHE HB3 H 1 3.063 0.005 . . . . . . A 5 PHE HB3 . 30667 1 54 . 1 . 1 5 5 PHE CA C 13 55.343 0.000 . . . . . . A 5 PHE CA . 30667 1 55 . 1 . 1 5 5 PHE CB C 13 34.573 0.000 . . . . . . A 5 PHE CB . 30667 1 56 . 1 . 1 5 5 PHE N N 15 121.978 0.000 . . . . . . A 5 PHE N . 30667 1 57 . 1 . 1 6 6 SER H H 1 7.464 0.002 . . . . . . A 6 SER H . 30667 1 58 . 1 . 1 6 6 SER HA H 1 4.359 0.006 . . . . . . A 6 SER HA . 30667 1 59 . 1 . 1 6 6 SER HB2 H 1 3.937 0.016 . . . . . . A 6 SER HB2 . 30667 1 60 . 1 . 1 6 6 SER HB3 H 1 3.735 0.004 . . . . . . A 6 SER HB3 . 30667 1 61 . 1 . 1 6 6 SER CA C 13 54.714 0.000 . . . . . . A 6 SER CA . 30667 1 62 . 1 . 1 6 6 SER CB C 13 61.869 0.001 . . . . . . A 6 SER CB . 30667 1 63 . 1 . 1 6 6 SER N N 15 114.975 0.000 . . . . . . A 6 SER N . 30667 1 64 . 1 . 1 7 7 ASN H H 1 8.342 0.002 . . . . . . A 7 ASN H . 30667 1 65 . 1 . 1 7 7 ASN HA H 1 5.031 0.006 . . . . . . A 7 ASN HA . 30667 1 66 . 1 . 1 7 7 ASN HB2 H 1 2.877 0.007 . . . . . . A 7 ASN HB2 . 30667 1 67 . 1 . 1 7 7 ASN HB3 H 1 2.632 0.007 . . . . . . A 7 ASN HB3 . 30667 1 68 . 1 . 1 7 7 ASN HD21 H 1 6.877 0.001 . . . . . . A 7 ASN HD21 . 30667 1 69 . 1 . 1 7 7 ASN HD22 H 1 7.582 0.001 . . . . . . A 7 ASN HD22 . 30667 1 70 . 1 . 1 7 7 ASN CA C 13 47.515 0.000 . . . . . . A 7 ASN CA . 30667 1 71 . 1 . 1 7 7 ASN CB C 13 37.243 0.011 . . . . . . A 7 ASN CB . 30667 1 72 . 1 . 1 7 7 ASN N N 15 117.304 0.000 . . . . . . A 7 ASN N . 30667 1 73 . 1 . 1 7 7 ASN ND2 N 15 112.209 0.006 . . . . . . A 7 ASN ND2 . 30667 1 74 . 1 . 1 8 8 PRO HA H 1 5.102 0.006 . . . . . . A 8 PRO HA . 30667 1 75 . 1 . 1 8 8 PRO HB2 H 1 2.413 0.007 . . . . . . A 8 PRO HB2 . 30667 1 76 . 1 . 1 8 8 PRO HB3 H 1 2.109 0.007 . . . . . . A 8 PRO HB3 . 30667 1 77 . 1 . 1 8 8 PRO HG2 H 1 1.961 0.007 . . . . . . A 8 PRO HG2 . 30667 1 78 . 1 . 1 8 8 PRO HG3 H 1 1.837 0.010 . . . . . . A 8 PRO HG3 . 30667 1 79 . 1 . 1 8 8 PRO HD2 H 1 3.600 0.005 . . . . . . A 8 PRO HD2 . 30667 1 80 . 1 . 1 8 8 PRO HD3 H 1 3.505 0.009 . . . . . . A 8 PRO HD3 . 30667 1 81 . 1 . 1 8 8 PRO CA C 13 59.797 0.000 . . . . . . A 8 PRO CA . 30667 1 82 . 1 . 1 8 8 PRO CB C 13 30.301 0.011 . . . . . . A 8 PRO CB . 30667 1 83 . 1 . 1 8 8 PRO CG C 13 21.862 0.004 . . . . . . A 8 PRO CG . 30667 1 84 . 1 . 1 8 8 PRO CD C 13 47.613 0.001 . . . . . . A 8 PRO CD . 30667 1 85 . 1 . 1 9 9 PRO HA H 1 4.430 0.015 . . . . . . A 9 PRO HA . 30667 1 86 . 1 . 1 9 9 PRO HB2 H 1 2.264 0.009 . . . . . . A 9 PRO HB2 . 30667 1 87 . 1 . 1 9 9 PRO HB3 H 1 1.856 0.005 . . . . . . A 9 PRO HB3 . 30667 1 88 . 1 . 1 9 9 PRO HG2 H 1 2.128 0.000 . . . . . . A 9 PRO HG2 . 30667 1 89 . 1 . 1 9 9 PRO HG3 H 1 2.111 0.007 . . . . . . A 9 PRO HG3 . 30667 1 90 . 1 . 1 9 9 PRO HD2 H 1 3.874 0.005 . . . . . . A 9 PRO HD2 . 30667 1 91 . 1 . 1 9 9 PRO HD3 H 1 3.658 0.004 . . . . . . A 9 PRO HD3 . 30667 1 92 . 1 . 1 9 9 PRO CA C 13 60.833 0.000 . . . . . . A 9 PRO CA . 30667 1 93 . 1 . 1 9 9 PRO CB C 13 29.650 0.007 . . . . . . A 9 PRO CB . 30667 1 94 . 1 . 1 9 9 PRO CG C 13 24.974 0.000 . . . . . . A 9 PRO CG . 30667 1 95 . 1 . 1 9 9 PRO CD C 13 47.906 0.002 . . . . . . A 9 PRO CD . 30667 1 96 . 1 . 1 10 10 ILE H H 1 7.719 0.005 . . . . . . A 10 ILE H . 30667 1 97 . 1 . 1 10 10 ILE HA H 1 4.206 0.004 . . . . . . A 10 ILE HA . 30667 1 98 . 1 . 1 10 10 ILE HB H 1 1.670 0.010 . . . . . . A 10 ILE HB . 30667 1 99 . 1 . 1 10 10 ILE HG12 H 1 1.468 0.007 . . . . . . A 10 ILE HG12 . 30667 1 100 . 1 . 1 10 10 ILE HG13 H 1 0.997 0.007 . . . . . . A 10 ILE HG13 . 30667 1 101 . 1 . 1 10 10 ILE HG21 H 1 0.640 0.009 . . . . . . A 10 ILE HG21 . 30667 1 102 . 1 . 1 10 10 ILE HG22 H 1 0.640 0.009 . . . . . . A 10 ILE HG22 . 30667 1 103 . 1 . 1 10 10 ILE HG23 H 1 0.640 0.009 . . . . . . A 10 ILE HG23 . 30667 1 104 . 1 . 1 10 10 ILE HD11 H 1 0.827 0.005 . . . . . . A 10 ILE HD11 . 30667 1 105 . 1 . 1 10 10 ILE HD12 H 1 0.827 0.005 . . . . . . A 10 ILE HD12 . 30667 1 106 . 1 . 1 10 10 ILE HD13 H 1 0.827 0.005 . . . . . . A 10 ILE HD13 . 30667 1 107 . 1 . 1 10 10 ILE CA C 13 57.451 0.000 . . . . . . A 10 ILE CA . 30667 1 108 . 1 . 1 10 10 ILE CB C 13 37.482 0.000 . . . . . . A 10 ILE CB . 30667 1 109 . 1 . 1 10 10 ILE CG1 C 13 24.350 0.012 . . . . . . A 10 ILE CG1 . 30667 1 110 . 1 . 1 10 10 ILE CG2 C 13 14.362 0.000 . . . . . . A 10 ILE CG2 . 30667 1 111 . 1 . 1 10 10 ILE CD1 C 13 10.198 0.000 . . . . . . A 10 ILE CD1 . 30667 1 112 . 1 . 1 10 10 ILE N N 15 122.897 0.000 . . . . . . A 10 ILE N . 30667 1 113 . 1 . 1 11 11 CYS H H 1 8.447 0.003 . . . . . . A 11 CYS H . 30667 1 114 . 1 . 1 11 11 CYS HA H 1 5.249 0.010 . . . . . . A 11 CYS HA . 30667 1 115 . 1 . 1 11 11 CYS HB2 H 1 2.886 0.013 . . . . . . A 11 CYS HB2 . 30667 1 116 . 1 . 1 11 11 CYS HB3 H 1 2.598 0.002 . . . . . . A 11 CYS HB3 . 30667 1 117 . 1 . 1 11 11 CYS CA C 13 52.633 0.000 . . . . . . A 11 CYS CA . 30667 1 118 . 1 . 1 11 11 CYS CB C 13 44.572 0.000 . . . . . . A 11 CYS CB . 30667 1 119 . 1 . 1 11 11 CYS N N 15 123.363 0.000 . . . . . . A 11 CYS N . 30667 1 120 . 1 . 1 12 12 PHE H H 1 8.764 0.004 . . . . . . A 12 PHE H . 30667 1 121 . 1 . 1 12 12 PHE HA H 1 4.929 0.006 . . . . . . A 12 PHE HA . 30667 1 122 . 1 . 1 12 12 PHE HB2 H 1 3.379 0.010 . . . . . . A 12 PHE HB2 . 30667 1 123 . 1 . 1 12 12 PHE HB3 H 1 3.112 0.010 . . . . . . A 12 PHE HB3 . 30667 1 124 . 1 . 1 12 12 PHE HD1 H 1 7.315 0.003 . . . . . . A 12 PHE HD1 . 30667 1 125 . 1 . 1 12 12 PHE HD2 H 1 7.315 0.003 . . . . . . A 12 PHE HD2 . 30667 1 126 . 1 . 1 12 12 PHE CA C 13 53.829 0.000 . . . . . . A 12 PHE CA . 30667 1 127 . 1 . 1 12 12 PHE CB C 13 36.336 0.003 . . . . . . A 12 PHE CB . 30667 1 128 . 1 . 1 12 12 PHE N N 15 122.068 0.000 . . . . . . A 12 PHE N . 30667 1 129 . 1 . 1 13 13 PRO HA H 1 4.438 0.008 . . . . . . A 13 PRO HA . 30667 1 130 . 1 . 1 13 13 PRO HB2 H 1 2.468 0.012 . . . . . . A 13 PRO HB2 . 30667 1 131 . 1 . 1 13 13 PRO HB3 H 1 2.018 0.008 . . . . . . A 13 PRO HB3 . 30667 1 132 . 1 . 1 13 13 PRO HG2 H 1 2.209 0.006 . . . . . . A 13 PRO HG2 . 30667 1 133 . 1 . 1 13 13 PRO HG3 H 1 2.112 0.004 . . . . . . A 13 PRO HG3 . 30667 1 134 . 1 . 1 13 13 PRO HD2 H 1 4.075 0.007 . . . . . . A 13 PRO HD2 . 30667 1 135 . 1 . 1 13 13 PRO HD3 H 1 4.036 0.004 . . . . . . A 13 PRO HD3 . 30667 1 136 . 1 . 1 13 13 PRO CA C 13 62.419 0.000 . . . . . . A 13 PRO CA . 30667 1 137 . 1 . 1 13 13 PRO CB C 13 29.054 0.003 . . . . . . A 13 PRO CB . 30667 1 138 . 1 . 1 13 13 PRO CG C 13 25.065 0.026 . . . . . . A 13 PRO CG . 30667 1 139 . 1 . 1 13 13 PRO CD C 13 48.522 0.003 . . . . . . A 13 PRO CD . 30667 1 140 . 1 . 1 14 14 ASN H H 1 7.799 0.001 . . . . . . A 14 ASN H . 30667 1 141 . 1 . 1 14 14 ASN HA H 1 4.586 0.006 . . . . . . A 14 ASN HA . 30667 1 142 . 1 . 1 14 14 ASN HB2 H 1 3.228 0.014 . . . . . . A 14 ASN HB2 . 30667 1 143 . 1 . 1 14 14 ASN HB3 H 1 2.903 0.014 . . . . . . A 14 ASN HB3 . 30667 1 144 . 1 . 1 14 14 ASN HD21 H 1 7.425 0.001 . . . . . . A 14 ASN HD21 . 30667 1 145 . 1 . 1 14 14 ASN HD22 H 1 6.614 0.001 . . . . . . A 14 ASN HD22 . 30667 1 146 . 1 . 1 14 14 ASN CA C 13 50.270 0.000 . . . . . . A 14 ASN CA . 30667 1 147 . 1 . 1 14 14 ASN CB C 13 34.366 0.007 . . . . . . A 14 ASN CB . 30667 1 148 . 1 . 1 14 14 ASN N N 15 113.611 0.000 . . . . . . A 14 ASN N . 30667 1 149 . 1 . 1 14 14 ASN ND2 N 15 108.777 0.000 . . . . . . A 14 ASN ND2 . 30667 1 stop_ save_