################################### # 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 30381 _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 $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' . . . 30381 1 2 '2D 1H-1H NOESY' . . . 30381 1 3 '2D 1H-13C HSQC' . . . 30381 1 4 '2D 1H-15N HSQC' . . . 30381 1 5 '2D 1H-1H COSY' . . . 30381 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 CYS H H 1 8.457 0.005 . . . . . . A 1 CYS H1 . 30381 1 2 . 1 1 1 1 CYS HA H 1 5.660 0.005 . . . . . . A 1 CYS HA . 30381 1 3 . 1 1 1 1 CYS HB2 H 1 3.160 0.004 . . . . . . A 1 CYS HB2 . 30381 1 4 . 1 1 1 1 CYS HB3 H 1 2.777 0.005 . . . . . . A 1 CYS HB3 . 30381 1 5 . 1 1 1 1 CYS CA C 13 55.252 0.000 . . . . . . A 1 CYS CA . 30381 1 6 . 1 1 1 1 CYS CB C 13 50.310 0.010 . . . . . . A 1 CYS CB . 30381 1 7 . 1 1 1 1 CYS N N 15 123.964 0.000 . . . . . . A 1 CYS N . 30381 1 8 . 1 1 2 2 THR H H 1 8.662 0.002 . . . . . . A 2 THR H . 30381 1 9 . 1 1 2 2 THR HA H 1 4.329 0.004 . . . . . . A 2 THR HA . 30381 1 10 . 1 1 2 2 THR HB H 1 4.450 0.004 . . . . . . A 2 THR HB . 30381 1 11 . 1 1 2 2 THR HG21 H 1 1.316 0.004 . . . . . . A 2 THR HG21 . 30381 1 12 . 1 1 2 2 THR HG22 H 1 1.316 0.004 . . . . . . A 2 THR HG22 . 30381 1 13 . 1 1 2 2 THR HG23 H 1 1.316 0.004 . . . . . . A 2 THR HG23 . 30381 1 14 . 1 1 2 2 THR CA C 13 61.552 0.000 . . . . . . A 2 THR CA . 30381 1 15 . 1 1 2 2 THR CB C 13 70.718 0.000 . . . . . . A 2 THR CB . 30381 1 16 . 1 1 2 2 THR CG2 C 13 22.156 0.000 . . . . . . A 2 THR CG2 . 30381 1 17 . 1 1 2 2 THR N N 15 114.476 0.000 . . . . . . A 2 THR N . 30381 1 18 . 1 1 3 3 ALA H H 1 8.441 0.002 . . . . . . A 3 ALA H . 30381 1 19 . 1 1 3 3 ALA HA H 1 4.486 0.006 . . . . . . A 3 ALA HA . 30381 1 20 . 1 1 3 3 ALA HB1 H 1 1.307 0.005 . . . . . . A 3 ALA HB1 . 30381 1 21 . 1 1 3 3 ALA HB2 H 1 1.307 0.005 . . . . . . A 3 ALA HB2 . 30381 1 22 . 1 1 3 3 ALA HB3 H 1 1.307 0.005 . . . . . . A 3 ALA HB3 . 30381 1 23 . 1 1 3 3 ALA CA C 13 51.311 0.000 . . . . . . A 3 ALA CA . 30381 1 24 . 1 1 3 3 ALA CB C 13 17.713 0.000 . . . . . . A 3 ALA CB . 30381 1 25 . 1 1 3 3 ALA N N 15 123.664 0.000 . . . . . . A 3 ALA N . 30381 1 26 . 1 1 4 4 SER H H 1 7.283 0.003 . . . . . . A 4 SER H . 30381 1 27 . 1 1 4 4 SER HA H 1 4.286 0.012 . . . . . . A 4 SER HA . 30381 1 28 . 1 1 4 4 SER HB2 H 1 3.820 0.003 . . . . . . A 4 SER HB2 . 30381 1 29 . 1 1 4 4 SER HB3 H 1 3.684 0.010 . . . . . . A 4 SER HB3 . 30381 1 30 . 1 1 4 4 SER CA C 13 57.402 0.000 . . . . . . A 4 SER CA . 30381 1 31 . 1 1 4 4 SER CB C 13 65.359 0.045 . . . . . . A 4 SER CB . 30381 1 32 . 1 1 4 4 SER N N 15 113.376 0.000 . . . . . . A 4 SER N . 30381 1 33 . 1 1 5 5 ILE H H 1 8.169 0.003 . . . . . . A 5 ILE H . 30381 1 34 . 1 1 5 5 ILE HA H 1 4.215 0.005 . . . . . . A 5 ILE HA . 30381 1 35 . 1 1 5 5 ILE HB H 1 1.714 0.004 . . . . . . A 5 ILE HB . 30381 1 36 . 1 1 5 5 ILE HG12 H 1 1.362 0.005 . . . . . . A 5 ILE HG12 . 30381 1 37 . 1 1 5 5 ILE HG13 H 1 0.964 0.004 . . . . . . A 5 ILE HG13 . 30381 1 38 . 1 1 5 5 ILE HG21 H 1 0.773 0.000 . . . . . . A 5 ILE HG21 . 30381 1 39 . 1 1 5 5 ILE HG22 H 1 0.773 0.000 . . . . . . A 5 ILE HG22 . 30381 1 40 . 1 1 5 5 ILE HG23 H 1 0.773 0.000 . . . . . . A 5 ILE HG23 . 30381 1 41 . 1 1 5 5 ILE HD11 H 1 0.750 0.004 . . . . . . A 5 ILE HD11 . 30381 1 42 . 1 1 5 5 ILE HD12 H 1 0.750 0.004 . . . . . . A 5 ILE HD12 . 30381 1 43 . 1 1 5 5 ILE HD13 H 1 0.750 0.004 . . . . . . A 5 ILE HD13 . 30381 1 44 . 1 1 5 5 ILE CA C 13 57.760 0.000 . . . . . . A 5 ILE CA . 30381 1 45 . 1 1 5 5 ILE CB C 13 39.434 0.000 . . . . . . A 5 ILE CB . 30381 1 46 . 1 1 5 5 ILE CG1 C 13 26.932 0.017 . . . . . . A 5 ILE CG1 . 30381 1 47 . 1 1 5 5 ILE CG2 C 13 16.997 0.000 . . . . . . A 5 ILE CG2 . 30381 1 48 . 1 1 5 5 ILE CD1 C 13 12.625 0.000 . . . . . . A 5 ILE CD1 . 30381 1 49 . 1 1 5 5 ILE N N 15 119.145 0.000 . . . . . . A 5 ILE N . 30381 1 50 . 1 1 6 6 PRO HA H 1 5.012 0.005 . . . . . . A 6 PRO HA . 30381 1 51 . 1 1 6 6 PRO HB2 H 1 2.371 0.005 . . . . . . A 6 PRO HB2 . 30381 1 52 . 1 1 6 6 PRO HB3 H 1 1.951 0.005 . . . . . . A 6 PRO HB3 . 30381 1 53 . 1 1 6 6 PRO HG2 H 1 1.875 0.002 . . . . . . A 6 PRO HG2 . 30381 1 54 . 1 1 6 6 PRO HG3 H 1 1.766 0.007 . . . . . . A 6 PRO HG3 . 30381 1 55 . 1 1 6 6 PRO HD2 H 1 3.537 0.004 . . . . . . A 6 PRO HD2 . 30381 1 56 . 1 1 6 6 PRO HD3 H 1 3.438 0.004 . . . . . . A 6 PRO HD3 . 30381 1 57 . 1 1 6 6 PRO CA C 13 62.209 0.000 . . . . . . A 6 PRO CA . 30381 1 58 . 1 1 6 6 PRO CB C 13 33.019 0.012 . . . . . . A 6 PRO CB . 30381 1 59 . 1 1 6 6 PRO CG C 13 24.711 0.000 . . . . . . A 6 PRO CG . 30381 1 60 . 1 1 6 6 PRO CD C 13 49.892 0.015 . . . . . . A 6 PRO CD . 30381 1 61 . 1 1 7 7 PRO HA H 1 4.130 0.006 . . . . . . A 7 PRO HA . 30381 1 62 . 1 1 7 7 PRO HB2 H 1 2.353 0.005 . . . . . . A 7 PRO HB2 . 30381 1 63 . 1 1 7 7 PRO HB3 H 1 1.727 0.005 . . . . . . A 7 PRO HB3 . 30381 1 64 . 1 1 7 7 PRO HG2 H 1 2.014 0.005 . . . . . . A 7 PRO HG2 . 30381 1 65 . 1 1 7 7 PRO HG3 H 1 2.014 0.005 . . . . . . A 7 PRO HG3 . 30381 1 66 . 1 1 7 7 PRO HD2 H 1 3.719 0.006 . . . . . . A 7 PRO HD2 . 30381 1 67 . 1 1 7 7 PRO HD3 H 1 3.611 0.006 . . . . . . A 7 PRO HD3 . 30381 1 68 . 1 1 7 7 PRO CA C 13 63.313 0.000 . . . . . . A 7 PRO CA . 30381 1 69 . 1 1 7 7 PRO CB C 13 32.640 0.012 . . . . . . A 7 PRO CB . 30381 1 70 . 1 1 7 7 PRO CG C 13 27.109 0.000 . . . . . . A 7 PRO CG . 30381 1 71 . 1 1 7 7 PRO CD C 13 50.639 0.015 . . . . . . A 7 PRO CD . 30381 1 72 . 1 1 8 8 ILE H H 1 7.686 0.003 . . . . . . A 8 ILE H . 30381 1 73 . 1 1 8 8 ILE HA H 1 4.218 0.003 . . . . . . A 8 ILE HA . 30381 1 74 . 1 1 8 8 ILE HB H 1 1.812 0.003 . . . . . . A 8 ILE HB . 30381 1 75 . 1 1 8 8 ILE HG12 H 1 1.355 0.013 . . . . . . A 8 ILE HG12 . 30381 1 76 . 1 1 8 8 ILE HG13 H 1 1.053 0.003 . . . . . . A 8 ILE HG13 . 30381 1 77 . 1 1 8 8 ILE HG21 H 1 0.667 0.004 . . . . . . A 8 ILE HG21 . 30381 1 78 . 1 1 8 8 ILE HG22 H 1 0.667 0.004 . . . . . . A 8 ILE HG22 . 30381 1 79 . 1 1 8 8 ILE HG23 H 1 0.667 0.004 . . . . . . A 8 ILE HG23 . 30381 1 80 . 1 1 8 8 ILE HD11 H 1 0.715 0.012 . . . . . . A 8 ILE HD11 . 30381 1 81 . 1 1 8 8 ILE HD12 H 1 0.715 0.012 . . . . . . A 8 ILE HD12 . 30381 1 82 . 1 1 8 8 ILE HD13 H 1 0.715 0.012 . . . . . . A 8 ILE HD13 . 30381 1 83 . 1 1 8 8 ILE CB C 13 38.094 0.000 . . . . . . A 8 ILE CB . 30381 1 84 . 1 1 8 8 ILE CG1 C 13 26.801 0.008 . . . . . . A 8 ILE CG1 . 30381 1 85 . 1 1 8 8 ILE CG2 C 13 17.104 0.000 . . . . . . A 8 ILE CG2 . 30381 1 86 . 1 1 8 8 ILE CD1 C 13 11.945 0.000 . . . . . . A 8 ILE CD1 . 30381 1 87 . 1 1 8 8 ILE N N 15 122.230 0.000 . . . . . . A 8 ILE N . 30381 1 88 . 1 1 9 9 CYS H H 1 8.893 0.005 . . . . . . A 9 CYS H . 30381 1 89 . 1 1 9 9 CYS HA H 1 5.303 0.006 . . . . . . A 9 CYS HA . 30381 1 90 . 1 1 9 9 CYS HB2 H 1 2.539 0.005 . . . . . . A 9 CYS HB2 . 30381 1 91 . 1 1 9 9 CYS HB3 H 1 2.336 0.005 . . . . . . A 9 CYS HB3 . 30381 1 92 . 1 1 9 9 CYS CA C 13 55.461 0.000 . . . . . . A 9 CYS CA . 30381 1 93 . 1 1 9 9 CYS CB C 13 46.876 0.000 . . . . . . A 9 CYS CB . 30381 1 94 . 1 1 9 9 CYS N N 15 125.631 0.000 . . . . . . A 9 CYS N . 30381 1 95 . 1 1 10 10 HIS H H 1 8.923 0.003 . . . . . . A 10 HIS H . 30381 1 96 . 1 1 10 10 HIS HA H 1 4.787 0.007 . . . . . . A 10 HIS HA . 30381 1 97 . 1 1 10 10 HIS HB2 H 1 3.303 0.005 . . . . . . A 10 HIS HB2 . 30381 1 98 . 1 1 10 10 HIS HB3 H 1 2.883 0.008 . . . . . . A 10 HIS HB3 . 30381 1 99 . 1 1 10 10 HIS HD2 H 1 7.030 0.004 . . . . . . A 10 HIS HD2 . 30381 1 100 . 1 1 10 10 HIS HE1 H 1 8.448 0.000 . . . . . . A 10 HIS HE1 . 30381 1 101 . 1 1 10 10 HIS CB C 13 29.988 0.010 . . . . . . A 10 HIS CB . 30381 1 102 . 1 1 10 10 HIS N N 15 118.045 0.000 . . . . . . A 10 HIS N . 30381 1 103 . 1 1 11 11 DPN H H 1 7.728 0.004 . . . . . . A 11 DPN H . 30381 1 104 . 1 1 11 11 DPN N N 15 120.196 0.000 . . . . . . A 11 DPN N . 30381 1 105 . 1 1 11 11 DPN CA C 13 54.476 0.000 . . . . . . A 11 DPN CA . 30381 1 106 . 1 1 11 11 DPN CB C 13 37.612 0.000 . . . . . . A 11 DPN CB . 30381 1 107 . 1 1 11 11 DPN HA H 1 4.876 0.011 . . . . . . A 11 DPN HA . 30381 1 108 . 1 1 11 11 DPN HB2 H 1 3.052 0.008 . . . . . . A 11 DPN HB2 . 30381 1 109 . 1 1 11 11 DPN HB3 H 1 2.812 0.011 . . . . . . A 11 DPN HB3 . 30381 1 110 . 1 1 11 11 DPN HD2 H 1 6.816 0.005 . . . . . . A 11 DPN HD2 . 30381 1 111 . 1 1 11 11 DPN HE2 H 1 7.270 0.001 . . . . . . A 11 DPN HE2 . 30381 1 112 . 1 1 12 12 MMO N N 15 2.896 0.000 . . . . . . A 12 MMO N . 30381 1 113 . 1 1 12 12 MMO CA C 13 55.640 0.000 . . . . . . A 12 MMO CA . 30381 1 114 . 1 1 12 12 MMO CB C 13 28.315 0.048 . . . . . . A 12 MMO CB . 30381 1 115 . 1 1 12 12 MMO CD C 13 43.236 0.012 . . . . . . A 12 MMO CD . 30381 1 116 . 1 1 12 12 MMO CG C 13 26.917 0.032 . . . . . . A 12 MMO CG . 30381 1 117 . 1 1 12 12 MMO HA H 1 4.242 0.004 . . . . . . A 12 MMO HA . 30381 1 118 . 1 1 12 12 MMO HCB1 H 1 1.285 0.006 . . . . . . A 12 MMO HCB1 . 30381 1 119 . 1 1 12 12 MMO HCB2 H 1 -0.047 0.003 . . . . . . A 12 MMO HCB2 . 30381 1 120 . 1 1 12 12 MMO HCD1 H 1 2.688 0.015 . . . . . . A 12 MMO HCD1 . 30381 1 121 . 1 1 12 12 MMO HCD2 H 1 2.664 0.009 . . . . . . A 12 MMO HCD2 . 30381 1 122 . 1 1 12 12 MMO HCG1 H 1 0.607 0.004 . . . . . . A 12 MMO HCG1 . 30381 1 123 . 1 1 12 12 MMO HCG2 H 1 -0.441 0.004 . . . . . . A 12 MMO HCG2 . 30381 1 124 . 1 1 12 12 MMO HE H 1 6.859 0.005 . . . . . . A 12 MMO HE . 30381 1 125 . 1 1 12 12 MMO NE N 15 119.795 0.000 . . . . . . A 12 MMO NE . 30381 1 126 . 1 1 13 13 E9M N N 15 2.866 0.000 . . . . . . A 13 E9M N . 30381 1 127 . 1 1 13 13 E9M CA C 13 62.985 0.000 . . . . . . A 13 E9M CA . 30381 1 128 . 1 1 13 13 E9M CB C 13 27.140 0.000 . . . . . . A 13 E9M CB . 30381 1 129 . 1 1 13 13 E9M HA H 1 5.198 0.013 . . . . . . A 13 E9M HA . 30381 1 130 . 1 1 13 13 E9M HB2 H 1 3.174 0.014 . . . . . . A 13 E9M HB2 . 30381 1 131 . 1 1 13 13 E9M HB3 H 1 3.132 0.013 . . . . . . A 13 E9M HB3 . 30381 1 132 . 1 1 13 13 E9M HD1 H 1 7.119 0.003 . . . . . . A 13 E9M HD1 . 30381 1 133 . 1 1 13 13 E9M HE1 H 1 10.179 0.003 . . . . . . A 13 E9M HE1 . 30381 1 134 . 1 1 13 13 E9M HE3 H 1 7.428 0.004 . . . . . . A 13 E9M HE3 . 30381 1 135 . 1 1 13 13 E9M HZ2 H 1 7.443 0.004 . . . . . . A 13 E9M HZ2 . 30381 1 136 . 1 1 14 14 ARG H H 1 7.472 0.005 . . . . . . A 14 ARG H . 30381 1 137 . 1 1 14 14 ARG HA H 1 4.527 0.002 . . . . . . A 14 ARG HA . 30381 1 138 . 1 1 14 14 ARG HB2 H 1 1.697 0.010 . . . . . . A 14 ARG HB2 . 30381 1 139 . 1 1 14 14 ARG HB3 H 1 1.484 0.010 . . . . . . A 14 ARG HB3 . 30381 1 140 . 1 1 14 14 ARG HG2 H 1 1.437 0.006 . . . . . . A 14 ARG HG2 . 30381 1 141 . 1 1 14 14 ARG HG3 H 1 1.437 0.006 . . . . . . A 14 ARG HG3 . 30381 1 142 . 1 1 14 14 ARG HD2 H 1 3.087 0.002 . . . . . . A 14 ARG HD2 . 30381 1 143 . 1 1 14 14 ARG HD3 H 1 3.087 0.002 . . . . . . A 14 ARG HD3 . 30381 1 144 . 1 1 14 14 ARG HE H 1 7.172 0.004 . . . . . . A 14 ARG HE . 30381 1 145 . 1 1 14 14 ARG CA C 13 55.431 0.000 . . . . . . A 14 ARG CA . 30381 1 146 . 1 1 14 14 ARG CB C 13 29.426 0.065 . . . . . . A 14 ARG CB . 30381 1 147 . 1 1 14 14 ARG CG C 13 26.969 0.000 . . . . . . A 14 ARG CG . 30381 1 148 . 1 1 14 14 ARG CD C 13 43.271 0.000 . . . . . . A 14 ARG CD . 30381 1 149 . 1 1 14 14 ARG N N 15 126.498 0.000 . . . . . . A 14 ARG N . 30381 1 150 . 1 1 14 14 ARG NE N 15 119.262 0.000 . . . . . . A 14 ARG NE . 30381 1 stop_ save_