################################### # 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 30383 _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' . . . 30383 1 2 '2D 1H-1H NOESY' . . . 30383 1 3 '2D 1H-13C HSQC' . . . 30383 1 4 '2D 1H-15N HSQC' . . . 30383 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 8.802 0.001 . . . . . . A 1 CYS H1 . 30383 1 2 . 1 1 1 1 CYS HA H 1 5.132 0.006 . . . . . . A 1 CYS HA . 30383 1 3 . 1 1 1 1 CYS HB2 H 1 3.420 0.011 . . . . . . A 1 CYS HB2 . 30383 1 4 . 1 1 1 1 CYS HB3 H 1 2.778 0.003 . . . . . . A 1 CYS HB3 . 30383 1 5 . 1 1 1 1 CYS CA C 13 57.599 0.000 . . . . . . A 1 CYS CA . 30383 1 6 . 1 1 1 1 CYS CB C 13 47.525 0.010 . . . . . . A 1 CYS CB . 30383 1 7 . 1 1 1 1 CYS N N 15 121.888 0.000 . . . . . . A 1 CYS N . 30383 1 8 . 1 1 2 2 THR H H 1 8.978 0.001 . . . . . . A 2 THR H . 30383 1 9 . 1 1 2 2 THR HA H 1 4.307 0.008 . . . . . . A 2 THR HA . 30383 1 10 . 1 1 2 2 THR HB H 1 4.502 0.003 . . . . . . A 2 THR HB . 30383 1 11 . 1 1 2 2 THR HG21 H 1 1.413 0.005 . . . . . . A 2 THR HG21 . 30383 1 12 . 1 1 2 2 THR HG22 H 1 1.413 0.005 . . . . . . A 2 THR HG22 . 30383 1 13 . 1 1 2 2 THR HG23 H 1 1.413 0.005 . . . . . . A 2 THR HG23 . 30383 1 14 . 1 1 2 2 THR CA C 13 62.078 0.000 . . . . . . A 2 THR CA . 30383 1 15 . 1 1 2 2 THR CB C 13 70.329 0.000 . . . . . . A 2 THR CB . 30383 1 16 . 1 1 2 2 THR CG2 C 13 22.134 0.000 . . . . . . A 2 THR CG2 . 30383 1 17 . 1 1 2 2 THR N N 15 114.240 0.000 . . . . . . A 2 THR N . 30383 1 18 . 1 1 3 3 ALA H H 1 8.509 0.000 . . . . . . A 3 ALA H . 30383 1 19 . 1 1 3 3 ALA HA H 1 4.552 0.006 . . . . . . A 3 ALA HA . 30383 1 20 . 1 1 3 3 ALA HB1 H 1 1.378 0.006 . . . . . . A 3 ALA HB1 . 30383 1 21 . 1 1 3 3 ALA HB2 H 1 1.378 0.006 . . . . . . A 3 ALA HB2 . 30383 1 22 . 1 1 3 3 ALA HB3 H 1 1.378 0.006 . . . . . . A 3 ALA HB3 . 30383 1 23 . 1 1 3 3 ALA CA C 13 51.255 0.000 . . . . . . A 3 ALA CA . 30383 1 24 . 1 1 3 3 ALA CB C 13 17.537 0.000 . . . . . . A 3 ALA CB . 30383 1 25 . 1 1 3 3 ALA N N 15 124.341 0.000 . . . . . . A 3 ALA N . 30383 1 26 . 1 1 4 4 SER H H 1 7.415 0.001 . . . . . . A 4 SER H . 30383 1 27 . 1 1 4 4 SER HA H 1 4.382 0.004 . . . . . . A 4 SER HA . 30383 1 28 . 1 1 4 4 SER HB2 H 1 3.896 0.004 . . . . . . A 4 SER HB2 . 30383 1 29 . 1 1 4 4 SER HB3 H 1 3.747 0.003 . . . . . . A 4 SER HB3 . 30383 1 30 . 1 1 4 4 SER CA C 13 57.267 0.000 . . . . . . A 4 SER CA . 30383 1 31 . 1 1 4 4 SER CB C 13 65.323 0.001 . . . . . . A 4 SER CB . 30383 1 32 . 1 1 4 4 SER N N 15 113.679 0.000 . . . . . . A 4 SER N . 30383 1 33 . 1 1 5 5 ILE H H 1 8.243 0.002 . . . . . . A 5 ILE H . 30383 1 34 . 1 1 5 5 ILE HA H 1 4.306 0.005 . . . . . . A 5 ILE HA . 30383 1 35 . 1 1 5 5 ILE HB H 1 1.795 0.007 . . . . . . A 5 ILE HB . 30383 1 36 . 1 1 5 5 ILE HG12 H 1 1.434 0.013 . . . . . . A 5 ILE HG12 . 30383 1 37 . 1 1 5 5 ILE HG13 H 1 1.040 0.006 . . . . . . A 5 ILE HG13 . 30383 1 38 . 1 1 5 5 ILE HG21 H 1 0.828 0.006 . . . . . . A 5 ILE HG21 . 30383 1 39 . 1 1 5 5 ILE HG22 H 1 0.828 0.006 . . . . . . A 5 ILE HG22 . 30383 1 40 . 1 1 5 5 ILE HG23 H 1 0.828 0.006 . . . . . . A 5 ILE HG23 . 30383 1 41 . 1 1 5 5 ILE HD11 H 1 0.829 0.008 . . . . . . A 5 ILE HD11 . 30383 1 42 . 1 1 5 5 ILE HD12 H 1 0.829 0.008 . . . . . . A 5 ILE HD12 . 30383 1 43 . 1 1 5 5 ILE HD13 H 1 0.829 0.008 . . . . . . A 5 ILE HD13 . 30383 1 44 . 1 1 5 5 ILE CA C 13 57.705 0.000 . . . . . . A 5 ILE CA . 30383 1 45 . 1 1 5 5 ILE CB C 13 39.397 0.000 . . . . . . A 5 ILE CB . 30383 1 46 . 1 1 5 5 ILE CG1 C 13 26.866 0.025 . . . . . . A 5 ILE CG1 . 30383 1 47 . 1 1 5 5 ILE CG2 C 13 16.955 0.000 . . . . . . A 5 ILE CG2 . 30383 1 48 . 1 1 5 5 ILE CD1 C 13 12.680 0.000 . . . . . . A 5 ILE CD1 . 30383 1 49 . 1 1 5 5 ILE N N 15 119.338 0.000 . . . . . . A 5 ILE N . 30383 1 50 . 1 1 6 6 PRO HA H 1 5.109 0.006 . . . . . . A 6 PRO HA . 30383 1 51 . 1 1 6 6 PRO HB2 H 1 2.446 0.006 . . . . . . A 6 PRO HB2 . 30383 1 52 . 1 1 6 6 PRO HB3 H 1 2.027 0.005 . . . . . . A 6 PRO HB3 . 30383 1 53 . 1 1 6 6 PRO HG2 H 1 1.952 0.006 . . . . . . A 6 PRO HG2 . 30383 1 54 . 1 1 6 6 PRO HG3 H 1 1.830 0.007 . . . . . . A 6 PRO HG3 . 30383 1 55 . 1 1 6 6 PRO HD2 H 1 3.613 0.004 . . . . . . A 6 PRO HD2 . 30383 1 56 . 1 1 6 6 PRO HD3 H 1 3.512 0.004 . . . . . . A 6 PRO HD3 . 30383 1 57 . 1 1 6 6 PRO CA C 13 62.298 0.000 . . . . . . A 6 PRO CA . 30383 1 58 . 1 1 6 6 PRO CB C 13 33.049 0.009 . . . . . . A 6 PRO CB . 30383 1 59 . 1 1 6 6 PRO CG C 13 24.710 0.005 . . . . . . A 6 PRO CG . 30383 1 60 . 1 1 6 6 PRO CD C 13 49.912 0.002 . . . . . . A 6 PRO CD . 30383 1 61 . 1 1 7 7 PRO HA H 1 4.213 0.006 . . . . . . A 7 PRO HA . 30383 1 62 . 1 1 7 7 PRO HB2 H 1 2.461 0.004 . . . . . . A 7 PRO HB2 . 30383 1 63 . 1 1 7 7 PRO HB3 H 1 1.830 0.005 . . . . . . A 7 PRO HB3 . 30383 1 64 . 1 1 7 7 PRO HG2 H 1 2.115 0.005 . . . . . . A 7 PRO HG2 . 30383 1 65 . 1 1 7 7 PRO HG3 H 1 2.115 0.005 . . . . . . A 7 PRO HG3 . 30383 1 66 . 1 1 7 7 PRO HD2 H 1 3.826 0.005 . . . . . . A 7 PRO HD2 . 30383 1 67 . 1 1 7 7 PRO HD3 H 1 3.675 0.004 . . . . . . A 7 PRO HD3 . 30383 1 68 . 1 1 7 7 PRO CA C 13 63.400 0.000 . . . . . . A 7 PRO CA . 30383 1 69 . 1 1 7 7 PRO CB C 13 32.765 0.050 . . . . . . A 7 PRO CB . 30383 1 70 . 1 1 7 7 PRO CG C 13 27.238 0.000 . . . . . . A 7 PRO CG . 30383 1 71 . 1 1 7 7 PRO CD C 13 50.725 0.002 . . . . . . A 7 PRO CD . 30383 1 72 . 1 1 8 8 ILE H H 1 7.899 0.001 . . . . . . A 8 ILE H . 30383 1 73 . 1 1 8 8 ILE HA H 1 4.259 0.008 . . . . . . A 8 ILE HA . 30383 1 74 . 1 1 8 8 ILE HB H 1 1.911 0.009 . . . . . . A 8 ILE HB . 30383 1 75 . 1 1 8 8 ILE HG12 H 1 1.445 0.006 . . . . . . A 8 ILE HG12 . 30383 1 76 . 1 1 8 8 ILE HG13 H 1 1.114 0.008 . . . . . . A 8 ILE HG13 . 30383 1 77 . 1 1 8 8 ILE HG21 H 1 0.691 0.008 . . . . . . A 8 ILE HG21 . 30383 1 78 . 1 1 8 8 ILE HG22 H 1 0.691 0.008 . . . . . . A 8 ILE HG22 . 30383 1 79 . 1 1 8 8 ILE HG23 H 1 0.691 0.008 . . . . . . A 8 ILE HG23 . 30383 1 80 . 1 1 8 8 ILE HD11 H 1 0.800 0.005 . . . . . . A 8 ILE HD11 . 30383 1 81 . 1 1 8 8 ILE HD12 H 1 0.800 0.005 . . . . . . A 8 ILE HD12 . 30383 1 82 . 1 1 8 8 ILE HD13 H 1 0.800 0.005 . . . . . . A 8 ILE HD13 . 30383 1 83 . 1 1 8 8 ILE CA C 13 60.119 0.000 . . . . . . A 8 ILE CA . 30383 1 84 . 1 1 8 8 ILE CB C 13 37.639 0.000 . . . . . . A 8 ILE CB . 30383 1 85 . 1 1 8 8 ILE CG1 C 13 26.812 0.032 . . . . . . A 8 ILE CG1 . 30383 1 86 . 1 1 8 8 ILE CG2 C 13 17.261 0.000 . . . . . . A 8 ILE CG2 . 30383 1 87 . 1 1 8 8 ILE CD1 C 13 11.793 0.000 . . . . . . A 8 ILE CD1 . 30383 1 88 . 1 1 8 8 ILE N N 15 122.724 0.000 . . . . . . A 8 ILE N . 30383 1 89 . 1 1 9 9 CYS H H 1 8.927 0.000 . . . . . . A 9 CYS H . 30383 1 90 . 1 1 9 9 CYS HA H 1 5.255 0.005 . . . . . . A 9 CYS HA . 30383 1 91 . 1 1 9 9 CYS HB2 H 1 3.288 0.009 . . . . . . A 9 CYS HB2 . 30383 1 92 . 1 1 9 9 CYS HB3 H 1 2.828 0.002 . . . . . . A 9 CYS HB3 . 30383 1 93 . 1 1 9 9 CYS CA C 13 51.749 0.000 . . . . . . A 9 CYS CA . 30383 1 94 . 1 1 9 9 CYS CB C 13 44.087 0.013 . . . . . . A 9 CYS CB . 30383 1 95 . 1 1 9 9 CYS N N 15 127.656 0.000 . . . . . . A 9 CYS N . 30383 1 96 . 1 1 10 10 E9V N N 15 3.098 0.000 . . . . . . A 10 E9V N . 30383 1 97 . 1 1 10 10 E9V CA C 13 56.719 0.000 . . . . . . A 10 E9V CA . 30383 1 98 . 1 1 10 10 E9V CB C 13 26.724 0.003 . . . . . . A 10 E9V CB . 30383 1 99 . 1 1 10 10 E9V HA H 1 5.438 0.009 . . . . . . A 10 E9V HA . 30383 1 100 . 1 1 10 10 E9V HB2 H 1 3.283 0.001 . . . . . . A 10 E9V HB2 . 30383 1 101 . 1 1 10 10 E9V HB3 H 1 3.201 0.003 . . . . . . A 10 E9V HB3 . 30383 1 102 . 1 1 10 10 E9V HD2 H 1 7.131 0.002 . . . . . . A 10 E9V HD2 . 30383 1 103 . 1 1 10 10 E9V HE1 H 1 8.196 0.002 . . . . . . A 10 E9V HE1 . 30383 1 104 . 1 1 11 11 DPN H H 1 8.847 0.001 . . . . . . A 11 DPN H . 30383 1 105 . 1 1 11 11 DPN N N 15 130.670 0.000 . . . . . . A 11 DPN N . 30383 1 106 . 1 1 11 11 DPN CA C 13 54.476 0.000 . . . . . . A 11 DPN CA . 30383 1 107 . 1 1 11 11 DPN CB C 13 38.819 0.006 . . . . . . A 11 DPN CB . 30383 1 108 . 1 1 11 11 DPN HA H 1 4.798 0.022 . . . . . . A 11 DPN HA . 30383 1 109 . 1 1 11 11 DPN HB2 H 1 3.168 0.006 . . . . . . A 11 DPN HB2 . 30383 1 110 . 1 1 11 11 DPN HB3 H 1 2.828 0.008 . . . . . . A 11 DPN HB3 . 30383 1 111 . 1 1 11 11 DPN HD1 H 1 7.206 0.001 . . . . . . A 11 DPN HD1 . 30383 1 112 . 1 1 11 11 DPN HE1 H 1 7.288 0.001 . . . . . . A 11 DPN HE1 . 30383 1 113 . 1 1 12 12 MMO N N 15 2.056 0.000 . . . . . . A 12 MMO N . 30383 1 114 . 1 1 12 12 MMO CA C 13 59.769 0.000 . . . . . . A 12 MMO CA . 30383 1 115 . 1 1 12 12 MMO CB C 13 26.001 0.010 . . . . . . A 12 MMO CB . 30383 1 116 . 1 1 12 12 MMO CD C 13 42.906 0.002 . . . . . . A 12 MMO CD . 30383 1 117 . 1 1 12 12 MMO CG C 13 26.619 0.003 . . . . . . A 12 MMO CG . 30383 1 118 . 1 1 12 12 MMO HA H 1 4.901 0.008 . . . . . . A 12 MMO HA . 30383 1 119 . 1 1 12 12 MMO HCB1 H 1 1.719 0.007 . . . . . . A 12 MMO HCB1 . 30383 1 120 . 1 1 12 12 MMO HCB2 H 1 1.019 0.008 . . . . . . A 12 MMO HCB2 . 30383 1 121 . 1 1 12 12 MMO HCD1 H 1 2.873 0.017 . . . . . . A 12 MMO HCD1 . 30383 1 122 . 1 1 12 12 MMO HCD2 H 1 2.860 0.003 . . . . . . A 12 MMO HCD2 . 30383 1 123 . 1 1 12 12 MMO HCG1 H 1 0.728 0.006 . . . . . . A 12 MMO HCG1 . 30383 1 124 . 1 1 12 12 MMO HCG2 H 1 0.253 0.004 . . . . . . A 12 MMO HCG2 . 30383 1 125 . 1 1 12 12 MMO HE H 1 6.977 0.001 . . . . . . A 12 MMO HE . 30383 1 126 . 1 1 13 13 TRP H H 1 7.585 0.001 . . . . . . A 13 TRP H . 30383 1 127 . 1 1 13 13 TRP HA H 1 4.969 0.006 . . . . . . A 13 TRP HA . 30383 1 128 . 1 1 13 13 TRP HB2 H 1 3.575 0.005 . . . . . . A 13 TRP HB2 . 30383 1 129 . 1 1 13 13 TRP HB3 H 1 3.401 0.003 . . . . . . A 13 TRP HB3 . 30383 1 130 . 1 1 13 13 TRP HD1 H 1 7.317 0.002 . . . . . . A 13 TRP HD1 . 30383 1 131 . 1 1 13 13 TRP HE1 H 1 10.102 0.001 . . . . . . A 13 TRP HE1 . 30383 1 132 . 1 1 13 13 TRP HE3 H 1 7.746 0.002 . . . . . . A 13 TRP HE3 . 30383 1 133 . 1 1 13 13 TRP HZ2 H 1 7.481 0.001 . . . . . . A 13 TRP HZ2 . 30383 1 134 . 1 1 13 13 TRP HZ3 H 1 7.099 0.000 . . . . . . A 13 TRP HZ3 . 30383 1 135 . 1 1 13 13 TRP HH2 H 1 7.223 0.002 . . . . . . A 13 TRP HH2 . 30383 1 136 . 1 1 13 13 TRP CA C 13 55.244 0.000 . . . . . . A 13 TRP CA . 30383 1 137 . 1 1 13 13 TRP CB C 13 30.202 0.001 . . . . . . A 13 TRP CB . 30383 1 138 . 1 1 13 13 TRP N N 15 121.046 0.000 . . . . . . A 13 TRP N . 30383 1 139 . 1 1 13 13 TRP NE1 N 15 128.273 0.000 . . . . . . A 13 TRP NE1 . 30383 1 140 . 1 1 14 14 ARG H H 1 8.249 0.001 . . . . . . A 14 ARG H . 30383 1 141 . 1 1 14 14 ARG HA H 1 4.129 0.005 . . . . . . A 14 ARG HA . 30383 1 142 . 1 1 14 14 ARG HB2 H 1 1.810 0.006 . . . . . . A 14 ARG HB2 . 30383 1 143 . 1 1 14 14 ARG HB3 H 1 1.810 0.006 . . . . . . A 14 ARG HB3 . 30383 1 144 . 1 1 14 14 ARG HG2 H 1 1.787 0.013 . . . . . . A 14 ARG HG2 . 30383 1 145 . 1 1 14 14 ARG HG3 H 1 1.725 0.007 . . . . . . A 14 ARG HG3 . 30383 1 146 . 1 1 14 14 ARG HD2 H 1 3.216 0.004 . . . . . . A 14 ARG HD2 . 30383 1 147 . 1 1 14 14 ARG HD3 H 1 3.216 0.004 . . . . . . A 14 ARG HD3 . 30383 1 148 . 1 1 14 14 ARG HE H 1 7.167 0.001 . . . . . . A 14 ARG HE . 30383 1 149 . 1 1 14 14 ARG CA C 13 57.065 0.000 . . . . . . A 14 ARG CA . 30383 1 150 . 1 1 14 14 ARG CB C 13 30.302 0.000 . . . . . . A 14 ARG CB . 30383 1 151 . 1 1 14 14 ARG CG C 13 26.934 0.024 . . . . . . A 14 ARG CG . 30383 1 152 . 1 1 14 14 ARG CD C 13 43.311 0.000 . . . . . . A 14 ARG CD . 30383 1 153 . 1 1 14 14 ARG N N 15 119.338 0.000 . . . . . . A 14 ARG N . 30383 1 stop_ save_