################################### # 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 30609 _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' . . . 30609 1 2 '2D 1H-1H NOESY' . . . 30609 1 3 '2D 1H-15N HSQC' . . . 30609 1 4 '2D 1H-13C HSQC' . . . 30609 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 HA2 H 1 3.891 0.000 . . . . . . A 1 GLY HA2 . 30609 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.891 0.000 . . . . . . A 1 GLY HA3 . 30609 1 3 . 1 . 1 1 1 GLY CA C 13 45.728 0.000 . . . . . . A 1 GLY CA . 30609 1 4 . 1 . 1 2 2 CYS H H 1 8.848 0.002 . . . . . . A 2 CYS H . 30609 1 5 . 1 . 1 2 2 CYS HA H 1 4.765 0.003 . . . . . . A 2 CYS HA . 30609 1 6 . 1 . 1 2 2 CYS HB2 H 1 2.992 0.006 . . . . . . A 2 CYS HB2 . 30609 1 7 . 1 . 1 2 2 CYS HB3 H 1 3.178 0.002 . . . . . . A 2 CYS HB3 . 30609 1 8 . 1 . 1 2 2 CYS CA C 13 58.136 0.000 . . . . . . A 2 CYS CA . 30609 1 9 . 1 . 1 2 2 CYS CB C 13 45.479 0.006 . . . . . . A 2 CYS CB . 30609 1 10 . 1 . 1 2 2 CYS N N 15 117.784 0.000 . . . . . . A 2 CYS N . 30609 1 11 . 1 . 1 3 3 CYS H H 1 8.939 0.002 . . . . . . A 3 CYS H . 30609 1 12 . 1 . 1 3 3 CYS HA H 1 4.727 0.005 . . . . . . A 3 CYS HA . 30609 1 13 . 1 . 1 3 3 CYS HB2 H 1 3.397 0.002 . . . . . . A 3 CYS HB2 . 30609 1 14 . 1 . 1 3 3 CYS HB3 H 1 3.027 0.003 . . . . . . A 3 CYS HB3 . 30609 1 15 . 1 . 1 3 3 CYS CA C 13 57.793 0.000 . . . . . . A 3 CYS CA . 30609 1 16 . 1 . 1 3 3 CYS CB C 13 44.050 0.012 . . . . . . A 3 CYS CB . 30609 1 17 . 1 . 1 3 3 CYS N N 15 121.535 0.000 . . . . . . A 3 CYS N . 30609 1 18 . 1 . 1 4 4 SER H H 1 9.009 0.002 . . . . . . A 4 SER H . 30609 1 19 . 1 . 1 4 4 SER HA H 1 4.377 0.003 . . . . . . A 4 SER HA . 30609 1 20 . 1 . 1 4 4 SER HB2 H 1 3.856 0.002 . . . . . . A 4 SER HB2 . 30609 1 21 . 1 . 1 4 4 SER HB3 H 1 3.934 0.003 . . . . . . A 4 SER HB3 . 30609 1 22 . 1 . 1 4 4 SER CA C 13 62.430 0.000 . . . . . . A 4 SER CA . 30609 1 23 . 1 . 1 4 4 SER CB C 13 66.300 0.000 . . . . . . A 4 SER CB . 30609 1 24 . 1 . 1 4 4 SER N N 15 123.163 0.000 . . . . . . A 4 SER N . 30609 1 25 . 1 . 1 5 5 ARG H H 1 7.672 0.002 . . . . . . A 5 ARG H . 30609 1 26 . 1 . 1 5 5 ARG HA H 1 4.772 0.002 . . . . . . A 5 ARG HA . 30609 1 27 . 1 . 1 5 5 ARG HB2 H 1 1.830 0.004 . . . . . . A 5 ARG HB2 . 30609 1 28 . 1 . 1 5 5 ARG HB3 H 1 1.712 0.002 . . . . . . A 5 ARG HB3 . 30609 1 29 . 1 . 1 5 5 ARG HG2 H 1 1.580 0.002 . . . . . . A 5 ARG HG2 . 30609 1 30 . 1 . 1 5 5 ARG HG3 H 1 1.580 0.002 . . . . . . A 5 ARG HG3 . 30609 1 31 . 1 . 1 5 5 ARG HD2 H 1 3.199 0.003 . . . . . . A 5 ARG HD2 . 30609 1 32 . 1 . 1 5 5 ARG HD3 H 1 3.199 0.003 . . . . . . A 5 ARG HD3 . 30609 1 33 . 1 . 1 5 5 ARG HE H 1 7.202 0.000 . . . . . . A 5 ARG HE . 30609 1 34 . 1 . 1 5 5 ARG CA C 13 55.908 0.000 . . . . . . A 5 ARG CA . 30609 1 35 . 1 . 1 5 5 ARG CB C 13 33.615 0.006 . . . . . . A 5 ARG CB . 30609 1 36 . 1 . 1 5 5 ARG CG C 13 29.005 0.000 . . . . . . A 5 ARG CG . 30609 1 37 . 1 . 1 5 5 ARG N N 15 121.276 0.000 . . . . . . A 5 ARG N . 30609 1 38 . 1 . 1 6 6 PRO HA H 1 4.495 0.004 . . . . . . A 6 PRO HA . 30609 1 39 . 1 . 1 6 6 PRO HB2 H 1 1.885 0.001 . . . . . . A 6 PRO HB2 . 30609 1 40 . 1 . 1 6 6 PRO HB3 H 1 2.379 0.000 . . . . . . A 6 PRO HB3 . 30609 1 41 . 1 . 1 6 6 PRO HG2 H 1 2.017 0.000 . . . . . . A 6 PRO HG2 . 30609 1 42 . 1 . 1 6 6 PRO HG3 H 1 1.959 0.000 . . . . . . A 6 PRO HG3 . 30609 1 43 . 1 . 1 6 6 PRO HD2 H 1 3.654 0.003 . . . . . . A 6 PRO HD2 . 30609 1 44 . 1 . 1 6 6 PRO HD3 H 1 3.576 0.007 . . . . . . A 6 PRO HD3 . 30609 1 45 . 1 . 1 6 6 PRO CA C 13 64.623 0.000 . . . . . . A 6 PRO CA . 30609 1 46 . 1 . 1 6 6 PRO CB C 13 33.418 0.031 . . . . . . A 6 PRO CB . 30609 1 47 . 1 . 1 6 6 PRO CG C 13 29.528 0.000 . . . . . . A 6 PRO CG . 30609 1 48 . 1 . 1 7 7 PRO HA H 1 4.513 0.005 . . . . . . A 7 PRO HA . 30609 1 49 . 1 . 1 7 7 PRO HB2 H 1 2.362 0.006 . . . . . . A 7 PRO HB2 . 30609 1 50 . 1 . 1 7 7 PRO HB3 H 1 2.046 0.003 . . . . . . A 7 PRO HB3 . 30609 1 51 . 1 . 1 7 7 PRO HG2 H 1 2.020 0.000 . . . . . . A 7 PRO HG2 . 30609 1 52 . 1 . 1 7 7 PRO HG3 H 1 1.954 0.000 . . . . . . A 7 PRO HG3 . 30609 1 53 . 1 . 1 7 7 PRO HD2 H 1 3.617 0.000 . . . . . . A 7 PRO HD2 . 30609 1 54 . 1 . 1 7 7 PRO HD3 H 1 3.531 0.000 . . . . . . A 7 PRO HD3 . 30609 1 55 . 1 . 1 7 7 PRO CA C 13 64.933 0.000 . . . . . . A 7 PRO CA . 30609 1 56 . 1 . 1 7 7 PRO CB C 13 36.897 0.018 . . . . . . A 7 PRO CB . 30609 1 57 . 1 . 1 7 7 PRO CG C 13 27.577 0.006 . . . . . . A 7 PRO CG . 30609 1 58 . 1 . 1 8 8 CYS H H 1 9.092 0.003 . . . . . . A 8 CYS H . 30609 1 59 . 1 . 1 8 8 CYS HA H 1 4.893 0.003 . . . . . . A 8 CYS HA . 30609 1 60 . 1 . 1 8 8 CYS HB2 H 1 3.393 0.001 . . . . . . A 8 CYS HB2 . 30609 1 61 . 1 . 1 8 8 CYS HB3 H 1 2.821 0.003 . . . . . . A 8 CYS HB3 . 30609 1 62 . 1 . 1 8 8 CYS CA C 13 57.068 0.000 . . . . . . A 8 CYS CA . 30609 1 63 . 1 . 1 8 8 CYS CB C 13 43.792 0.000 . . . . . . A 8 CYS CB . 30609 1 64 . 1 . 1 8 8 CYS N N 15 122.998 0.000 . . . . . . A 8 CYS N . 30609 1 65 . 1 . 1 9 9 ILE H H 1 8.609 0.002 . . . . . . A 9 ILE H . 30609 1 66 . 1 . 1 9 9 ILE HA H 1 4.168 0.001 . . . . . . A 9 ILE HA . 30609 1 67 . 1 . 1 9 9 ILE HB H 1 1.959 0.003 . . . . . . A 9 ILE HB . 30609 1 68 . 1 . 1 9 9 ILE HG12 H 1 1.250 0.003 . . . . . . A 9 ILE HG12 . 30609 1 69 . 1 . 1 9 9 ILE HG13 H 1 1.446 0.004 . . . . . . A 9 ILE HG13 . 30609 1 70 . 1 . 1 9 9 ILE HG21 H 1 0.949 0.002 . . . . . . A 9 ILE HG21 . 30609 1 71 . 1 . 1 9 9 ILE HG22 H 1 0.949 0.002 . . . . . . A 9 ILE HG22 . 30609 1 72 . 1 . 1 9 9 ILE HG23 H 1 0.949 0.002 . . . . . . A 9 ILE HG23 . 30609 1 73 . 1 . 1 9 9 ILE HD11 H 1 0.890 0.003 . . . . . . A 9 ILE HD11 . 30609 1 74 . 1 . 1 9 9 ILE HD12 H 1 0.890 0.003 . . . . . . A 9 ILE HD12 . 30609 1 75 . 1 . 1 9 9 ILE HD13 H 1 0.890 0.003 . . . . . . A 9 ILE HD13 . 30609 1 76 . 1 . 1 9 9 ILE CA C 13 64.220 0.000 . . . . . . A 9 ILE CA . 30609 1 77 . 1 . 1 9 9 ILE CB C 13 41.136 0.000 . . . . . . A 9 ILE CB . 30609 1 78 . 1 . 1 9 9 ILE CG1 C 13 29.811 0.000 . . . . . . A 9 ILE CG1 . 30609 1 79 . 1 . 1 9 9 ILE CG2 C 13 20.277 0.000 . . . . . . A 9 ILE CG2 . 30609 1 80 . 1 . 1 9 9 ILE CD1 C 13 15.585 0.000 . . . . . . A 9 ILE CD1 . 30609 1 81 . 1 . 1 9 9 ILE N N 15 122.644 0.000 . . . . . . A 9 ILE N . 30609 1 82 . 1 . 1 10 10 ALA H H 1 8.468 0.001 . . . . . . A 10 ALA H . 30609 1 83 . 1 . 1 10 10 ALA HA H 1 4.205 0.004 . . . . . . A 10 ALA HA . 30609 1 84 . 1 . 1 10 10 ALA HB1 H 1 1.383 0.003 . . . . . . A 10 ALA HB1 . 30609 1 85 . 1 . 1 10 10 ALA HB2 H 1 1.383 0.003 . . . . . . A 10 ALA HB2 . 30609 1 86 . 1 . 1 10 10 ALA HB3 H 1 1.383 0.003 . . . . . . A 10 ALA HB3 . 30609 1 87 . 1 . 1 10 10 ALA CA C 13 55.797 0.000 . . . . . . A 10 ALA CA . 30609 1 88 . 1 . 1 10 10 ALA CB C 13 21.517 0.000 . . . . . . A 10 ALA CB . 30609 1 89 . 1 . 1 10 10 ALA N N 15 126.183 0.000 . . . . . . A 10 ALA N . 30609 1 90 . 1 . 1 11 11 ASN H H 1 8.360 0.003 . . . . . . A 11 ASN H . 30609 1 91 . 1 . 1 11 11 ASN HA H 1 4.552 0.002 . . . . . . A 11 ASN HA . 30609 1 92 . 1 . 1 11 11 ASN HB2 H 1 2.805 0.002 . . . . . . A 11 ASN HB2 . 30609 1 93 . 1 . 1 11 11 ASN HB3 H 1 2.805 0.002 . . . . . . A 11 ASN HB3 . 30609 1 94 . 1 . 1 11 11 ASN HD21 H 1 6.971 0.000 . . . . . . A 11 ASN HD21 . 30609 1 95 . 1 . 1 11 11 ASN HD22 H 1 7.685 0.006 . . . . . . A 11 ASN HD22 . 30609 1 96 . 1 . 1 11 11 ASN CA C 13 56.145 0.000 . . . . . . A 11 ASN CA . 30609 1 97 . 1 . 1 11 11 ASN CB C 13 40.767 0.000 . . . . . . A 11 ASN CB . 30609 1 98 . 1 . 1 11 11 ASN N N 15 115.637 0.000 . . . . . . A 11 ASN N . 30609 1 99 . 1 . 1 11 11 ASN ND2 N 15 112.878 0.000 . . . . . . A 11 ASN ND2 . 30609 1 100 . 1 . 1 12 12 ASN H H 1 8.082 0.001 . . . . . . A 12 ASN H . 30609 1 101 . 1 . 1 12 12 ASN HA H 1 4.937 0.008 . . . . . . A 12 ASN HA . 30609 1 102 . 1 . 1 12 12 ASN HB2 H 1 2.698 0.004 . . . . . . A 12 ASN HB2 . 30609 1 103 . 1 . 1 12 12 ASN HB3 H 1 2.819 0.003 . . . . . . A 12 ASN HB3 . 30609 1 104 . 1 . 1 12 12 ASN HD21 H 1 7.671 0.003 . . . . . . A 12 ASN HD21 . 30609 1 105 . 1 . 1 12 12 ASN HD22 H 1 6.992 0.002 . . . . . . A 12 ASN HD22 . 30609 1 106 . 1 . 1 12 12 ASN CA C 13 53.878 0.000 . . . . . . A 12 ASN CA . 30609 1 107 . 1 . 1 12 12 ASN CB C 13 41.591 0.000 . . . . . . A 12 ASN CB . 30609 1 108 . 1 . 1 12 12 ASN N N 15 118.516 0.000 . . . . . . A 12 ASN N . 30609 1 109 . 1 . 1 12 12 ASN ND2 N 15 112.540 0.013 . . . . . . A 12 ASN ND2 . 30609 1 110 . 1 . 1 13 13 PRO HA H 1 4.429 0.003 . . . . . . A 13 PRO HA . 30609 1 111 . 1 . 1 13 13 PRO HB2 H 1 2.232 0.001 . . . . . . A 13 PRO HB2 . 30609 1 112 . 1 . 1 13 13 PRO HB3 H 1 1.982 0.007 . . . . . . A 13 PRO HB3 . 30609 1 113 . 1 . 1 13 13 PRO HG2 H 1 1.976 0.002 . . . . . . A 13 PRO HG2 . 30609 1 114 . 1 . 1 13 13 PRO HG3 H 1 2.018 0.000 . . . . . . A 13 PRO HG3 . 30609 1 115 . 1 . 1 13 13 PRO HD2 H 1 3.738 0.008 . . . . . . A 13 PRO HD2 . 30609 1 116 . 1 . 1 13 13 PRO HD3 H 1 3.742 0.008 . . . . . . A 13 PRO HD3 . 30609 1 117 . 1 . 1 13 13 PRO CA C 13 66.675 0.000 . . . . . . A 13 PRO CA . 30609 1 118 . 1 . 1 13 13 PRO CB C 13 34.951 0.000 . . . . . . A 13 PRO CB . 30609 1 119 . 1 . 1 13 13 PRO CG C 13 29.947 0.000 . . . . . . A 13 PRO CG . 30609 1 120 . 1 . 1 14 14 ASP H H 1 8.410 0.001 . . . . . . A 14 ASP H . 30609 1 121 . 1 . 1 14 14 ASP HA H 1 4.697 0.003 . . . . . . A 14 ASP HA . 30609 1 122 . 1 . 1 14 14 ASP HB2 H 1 2.803 0.015 . . . . . . A 14 ASP HB2 . 30609 1 123 . 1 . 1 14 14 ASP HB3 H 1 2.887 0.011 . . . . . . A 14 ASP HB3 . 30609 1 124 . 1 . 1 14 14 ASP CA C 13 55.935 0.000 . . . . . . A 14 ASP CA . 30609 1 125 . 1 . 1 14 14 ASP CB C 13 41.364 0.006 . . . . . . A 14 ASP CB . 30609 1 126 . 1 . 1 14 14 ASP N N 15 118.634 0.000 . . . . . . A 14 ASP N . 30609 1 127 . 1 . 1 15 15 LEU H H 1 8.287 0.002 . . . . . . A 15 LEU H . 30609 1 128 . 1 . 1 15 15 LEU HA H 1 4.571 0.003 . . . . . . A 15 LEU HA . 30609 1 129 . 1 . 1 15 15 LEU HB2 H 1 1.679 0.002 . . . . . . A 15 LEU HB2 . 30609 1 130 . 1 . 1 15 15 LEU HB3 H 1 1.679 0.002 . . . . . . A 15 LEU HB3 . 30609 1 131 . 1 . 1 15 15 LEU HG H 1 1.683 0.004 . . . . . . A 15 LEU HG . 30609 1 132 . 1 . 1 15 15 LEU HD11 H 1 0.877 0.004 . . . . . . A 15 LEU HD11 . 30609 1 133 . 1 . 1 15 15 LEU HD12 H 1 0.877 0.004 . . . . . . A 15 LEU HD12 . 30609 1 134 . 1 . 1 15 15 LEU HD13 H 1 0.877 0.004 . . . . . . A 15 LEU HD13 . 30609 1 135 . 1 . 1 15 15 LEU HD21 H 1 0.953 0.001 . . . . . . A 15 LEU HD21 . 30609 1 136 . 1 . 1 15 15 LEU HD22 H 1 0.953 0.001 . . . . . . A 15 LEU HD22 . 30609 1 137 . 1 . 1 15 15 LEU HD23 H 1 0.953 0.001 . . . . . . A 15 LEU HD23 . 30609 1 138 . 1 . 1 15 15 LEU CA C 13 57.595 0.000 . . . . . . A 15 LEU CA . 30609 1 139 . 1 . 1 15 15 LEU CG C 13 29.716 0.000 . . . . . . A 15 LEU CG . 30609 1 140 . 1 . 1 15 15 LEU CD2 C 13 27.848 0.000 . . . . . . A 15 LEU CD2 . 30609 1 141 . 1 . 1 15 15 LEU N N 15 122.998 0.000 . . . . . . A 15 LEU N . 30609 1 142 . 1 . 1 16 16 CYS H H 1 8.175 0.001 . . . . . . A 16 CYS H . 30609 1 143 . 1 . 1 16 16 CYS HA H 1 4.456 0.014 . . . . . . A 16 CYS HA . 30609 1 144 . 1 . 1 16 16 CYS HB2 H 1 3.256 0.006 . . . . . . A 16 CYS HB2 . 30609 1 145 . 1 . 1 16 16 CYS HB3 H 1 2.935 0.008 . . . . . . A 16 CYS HB3 . 30609 1 146 . 1 . 1 16 16 CYS CA C 13 59.039 0.000 . . . . . . A 16 CYS CA . 30609 1 147 . 1 . 1 16 16 CYS CB C 13 45.179 0.000 . . . . . . A 16 CYS CB . 30609 1 148 . 1 . 1 16 16 CYS N N 15 123.541 0.000 . . . . . . A 16 CYS N . 30609 1 stop_ save_