################################### # 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 30921 _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 '1H-1H TOCSY' . . . 30921 1 2 '1H-1H NOESY' . . . 30921 1 3 '1H-15N HSQC' . . . 30921 1 4 '1H-13C HSQC' . . . 30921 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 3.901 0.000 . . . . . A A 1 GLY HA2 . 30921 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.901 0.000 . . . . . A A 1 GLY HA3 . 30921 1 3 . 1 . 1 1 1 GLY CA C 13 43.449 0.000 . . . . . A A 1 GLY CA . 30921 1 4 . 1 . 1 2 2 CYS HA H 1 4.704 0.005 . . . . . A A 2 CYS HA . 30921 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.106 0.000 . . . . . A A 2 CYS HB2 . 30921 1 6 . 1 . 1 2 2 CYS HB3 H 1 3.303 0.000 . . . . . A A 2 CYS HB3 . 30921 1 7 . 1 . 1 2 2 CYS CA C 13 57.287 0.000 . . . . . A A 2 CYS CA . 30921 1 8 . 1 . 1 2 2 CYS CB C 13 41.933 0.000 . . . . . A A 2 CYS CB . 30921 1 9 . 1 . 1 3 3 CYS H H 1 8.628 0.001 . . . . . A A 3 CYS H . 30921 1 10 . 1 . 1 3 3 CYS HA H 1 4.521 0.000 . . . . . A A 3 CYS HA . 30921 1 11 . 1 . 1 3 3 CYS HB2 H 1 2.940 0.002 . . . . . A A 3 CYS HB2 . 30921 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.242 0.004 . . . . . A A 3 CYS HB3 . 30921 1 13 . 1 . 1 3 3 CYS CA C 13 54.757 0.000 . . . . . A A 3 CYS CA . 30921 1 14 . 1 . 1 3 3 CYS CB C 13 38.852 0.000 . . . . . A A 3 CYS CB . 30921 1 15 . 1 . 1 3 3 CYS N N 15 115.421 0.000 . . . . . A A 3 CYS N . 30921 1 16 . 1 . 1 4 4 SER H H 1 8.191 0.001 . . . . . A A 4 SER H . 30921 1 17 . 1 . 1 4 4 SER HA H 1 4.397 0.004 . . . . . A A 4 SER HA . 30921 1 18 . 1 . 1 4 4 SER HB2 H 1 3.918 0.006 . . . . . A A 4 SER HB2 . 30921 1 19 . 1 . 1 4 4 SER HB3 H 1 3.992 0.007 . . . . . A A 4 SER HB3 . 30921 1 20 . 1 . 1 4 4 SER CA C 13 58.828 0.000 . . . . . A A 4 SER CA . 30921 1 21 . 1 . 1 4 4 SER CB C 13 63.247 0.000 . . . . . A A 4 SER CB . 30921 1 22 . 1 . 1 4 4 SER N N 15 113.976 0.000 . . . . . A A 4 SER N . 30921 1 23 . 1 . 1 5 5 ASP H H 1 7.878 0.002 . . . . . A A 5 ASP H . 30921 1 24 . 1 . 1 5 5 ASP HA H 1 5.063 0.003 . . . . . A A 5 ASP HA . 30921 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.618 0.011 . . . . . A A 5 ASP HB2 . 30921 1 26 . 1 . 1 5 5 ASP HB3 H 1 3.056 0.014 . . . . . A A 5 ASP HB3 . 30921 1 27 . 1 . 1 5 5 ASP CA C 13 50.961 0.000 . . . . . A A 5 ASP CA . 30921 1 28 . 1 . 1 5 5 ASP CB C 13 43.202 0.000 . . . . . A A 5 ASP CB . 30921 1 29 . 1 . 1 5 5 ASP N N 15 123.749 0.000 . . . . . A A 5 ASP N . 30921 1 30 . 1 . 1 6 6 PRO HA H 1 4.397 0.007 . . . . . A A 6 PRO HA . 30921 1 31 . 1 . 1 6 6 PRO HB2 H 1 1.981 0.002 . . . . . A A 6 PRO HB2 . 30921 1 32 . 1 . 1 6 6 PRO HB3 H 1 2.395 0.005 . . . . . A A 6 PRO HB3 . 30921 1 33 . 1 . 1 6 6 PRO HG2 H 1 2.055 0.002 . . . . . A A 6 PRO HG2 . 30921 1 34 . 1 . 1 6 6 PRO HG3 H 1 2.055 0.002 . . . . . A A 6 PRO HG3 . 30921 1 35 . 1 . 1 6 6 PRO HD2 H 1 3.968 0.017 . . . . . A A 6 PRO HD2 . 30921 1 36 . 1 . 1 6 6 PRO HD3 H 1 3.941 0.017 . . . . . A A 6 PRO HD3 . 30921 1 37 . 1 . 1 6 6 PRO CA C 13 64.673 0.000 . . . . . A A 6 PRO CA . 30921 1 38 . 1 . 1 6 6 PRO CB C 13 32.225 0.000 . . . . . A A 6 PRO CB . 30921 1 39 . 1 . 1 6 6 PRO CG C 13 27.238 0.000 . . . . . A A 6 PRO CG . 30921 1 40 . 1 . 1 6 6 PRO CD C 13 51.158 0.000 . . . . . A A 6 PRO CD . 30921 1 41 . 1 . 1 7 7 ARG H H 1 8.315 0.001 . . . . . A A 7 ARG H . 30921 1 42 . 1 . 1 7 7 ARG HA H 1 4.172 0.005 . . . . . A A 7 ARG HA . 30921 1 43 . 1 . 1 7 7 ARG HB2 H 1 1.748 0.022 . . . . . A A 7 ARG HB2 . 30921 1 44 . 1 . 1 7 7 ARG HB3 H 1 1.835 0.020 . . . . . A A 7 ARG HB3 . 30921 1 45 . 1 . 1 7 7 ARG HG2 H 1 1.624 0.010 . . . . . A A 7 ARG HG2 . 30921 1 46 . 1 . 1 7 7 ARG HG3 H 1 1.624 0.010 . . . . . A A 7 ARG HG3 . 30921 1 47 . 1 . 1 7 7 ARG HD2 H 1 3.138 0.018 . . . . . A A 7 ARG HD2 . 30921 1 48 . 1 . 1 7 7 ARG HD3 H 1 3.223 0.022 . . . . . A A 7 ARG HD3 . 30921 1 49 . 1 . 1 7 7 ARG HE H 1 7.489 0.003 . . . . . A A 7 ARG HE . 30921 1 50 . 1 . 1 7 7 ARG CA C 13 57.135 0.000 . . . . . A A 7 ARG CA . 30921 1 51 . 1 . 1 7 7 ARG CB C 13 29.700 0.000 . . . . . A A 7 ARG CB . 30921 1 52 . 1 . 1 7 7 ARG CG C 13 27.065 0.000 . . . . . A A 7 ARG CG . 30921 1 53 . 1 . 1 7 7 ARG CD C 13 43.195 0.000 . . . . . A A 7 ARG CD . 30921 1 54 . 1 . 1 7 7 ARG N N 15 84.773 0.000 . . . . . A A 7 ARG N . 30921 1 55 . 1 . 1 7 7 ARG NE N 15 116.780 0.000 . . . . . A A 7 ARG NE . 30921 1 56 . 1 . 1 8 8 CYS H H 1 7.957 0.001 . . . . . A A 8 CYS H . 30921 1 57 . 1 . 1 8 8 CYS HA H 1 4.414 0.006 . . . . . A A 8 CYS HA . 30921 1 58 . 1 . 1 8 8 CYS HB2 H 1 3.327 0.007 . . . . . A A 8 CYS HB2 . 30921 1 59 . 1 . 1 8 8 CYS HB3 H 1 3.617 0.003 . . . . . A A 8 CYS HB3 . 30921 1 60 . 1 . 1 8 8 CYS CA C 13 57.800 0.000 . . . . . A A 8 CYS CA . 30921 1 61 . 1 . 1 8 8 CYS CB C 13 41.698 0.000 . . . . . A A 8 CYS CB . 30921 1 62 . 1 . 1 8 8 CYS N N 15 119.085 0.000 . . . . . A A 8 CYS N . 30921 1 63 . 1 . 1 9 9 ASN H H 1 8.587 0.000 . . . . . A A 9 ASN H . 30921 1 64 . 1 . 1 9 9 ASN HA H 1 4.528 0.000 . . . . . A A 9 ASN HA . 30921 1 65 . 1 . 1 9 9 ASN HB2 H 1 2.884 0.006 . . . . . A A 9 ASN HB2 . 30921 1 66 . 1 . 1 9 9 ASN HB3 H 1 2.884 0.006 . . . . . A A 9 ASN HB3 . 30921 1 67 . 1 . 1 9 9 ASN HD21 H 1 7.559 0.000 . . . . . A A 9 ASN HD21 . 30921 1 68 . 1 . 1 9 9 ASN HD22 H 1 6.891 0.000 . . . . . A A 9 ASN HD22 . 30921 1 69 . 1 . 1 9 9 ASN CA C 13 57.178 0.000 . . . . . A A 9 ASN CA . 30921 1 70 . 1 . 1 9 9 ASN CB C 13 38.812 0.000 . . . . . A A 9 ASN CB . 30921 1 71 . 1 . 1 9 9 ASN N N 15 121.337 0.000 . . . . . A A 9 ASN N . 30921 1 72 . 1 . 1 9 9 ASN ND2 N 15 112.310 0.000 . . . . . A A 9 ASN ND2 . 30921 1 73 . 1 . 1 10 10 MET H H 1 7.964 0.002 . . . . . A A 10 MET H . 30921 1 74 . 1 . 1 10 10 MET HA H 1 4.271 0.005 . . . . . A A 10 MET HA . 30921 1 75 . 1 . 1 10 10 MET HB2 H 1 2.060 0.000 . . . . . A A 10 MET HB2 . 30921 1 76 . 1 . 1 10 10 MET HB3 H 1 2.060 0.013 . . . . . A A 10 MET HB3 . 30921 1 77 . 1 . 1 10 10 MET HG2 H 1 2.520 0.012 . . . . . A A 10 MET HG2 . 30921 1 78 . 1 . 1 10 10 MET HG3 H 1 2.562 0.012 . . . . . A A 10 MET HG3 . 30921 1 79 . 1 . 1 10 10 MET HE1 H 1 2.063 0.001 . . . . . A A 10 MET HE1 . 30921 1 80 . 1 . 1 10 10 MET HE2 H 1 2.063 0.001 . . . . . A A 10 MET HE2 . 30921 1 81 . 1 . 1 10 10 MET HE3 H 1 2.063 0.001 . . . . . A A 10 MET HE3 . 30921 1 82 . 1 . 1 10 10 MET CA C 13 56.814 0.000 . . . . . A A 10 MET CA . 30921 1 83 . 1 . 1 10 10 MET CB C 13 32.433 0.000 . . . . . A A 10 MET CB . 30921 1 84 . 1 . 1 10 10 MET CG C 13 31.804 0.000 . . . . . A A 10 MET CG . 30921 1 85 . 1 . 1 10 10 MET CE C 13 16.851 0.000 . . . . . A A 10 MET CE . 30921 1 86 . 1 . 1 10 10 MET N N 15 118.272 0.000 . . . . . A A 10 MET N . 30921 1 87 . 1 . 1 11 11 ASN H H 1 8.048 0.000 . . . . . A A 11 ASN H . 30921 1 88 . 1 . 1 11 11 ASN HA H 1 4.675 0.002 . . . . . A A 11 ASN HA . 30921 1 89 . 1 . 1 11 11 ASN HB2 H 1 2.760 0.013 . . . . . A A 11 ASN HB2 . 30921 1 90 . 1 . 1 11 11 ASN HB3 H 1 2.881 0.009 . . . . . A A 11 ASN HB3 . 30921 1 91 . 1 . 1 11 11 ASN HD21 H 1 7.530 0.000 . . . . . A A 11 ASN HD21 . 30921 1 92 . 1 . 1 11 11 ASN HD22 H 1 6.835 0.000 . . . . . A A 11 ASN HD22 . 30921 1 93 . 1 . 1 11 11 ASN CA C 13 53.679 0.000 . . . . . A A 11 ASN CA . 30921 1 94 . 1 . 1 11 11 ASN CB C 13 38.898 0.000 . . . . . A A 11 ASN CB . 30921 1 95 . 1 . 1 11 11 ASN N N 15 116.973 0.000 . . . . . A A 11 ASN N . 30921 1 96 . 1 . 1 11 11 ASN ND2 N 15 112.423 0.000 . . . . . A A 11 ASN ND2 . 30921 1 97 . 1 . 1 12 12 ASN H H 1 7.854 0.001 . . . . . A A 12 ASN H . 30921 1 98 . 1 . 1 12 12 ASN HA H 1 5.021 0.005 . . . . . A A 12 ASN HA . 30921 1 99 . 1 . 1 12 12 ASN HB2 H 1 2.656 0.016 . . . . . A A 12 ASN HB2 . 30921 1 100 . 1 . 1 12 12 ASN HB3 H 1 2.729 0.003 . . . . . A A 12 ASN HB3 . 30921 1 101 . 1 . 1 12 12 ASN HD21 H 1 7.589 0.000 . . . . . A A 12 ASN HD21 . 30921 1 102 . 1 . 1 12 12 ASN HD22 H 1 6.981 0.000 . . . . . A A 12 ASN HD22 . 30921 1 103 . 1 . 1 12 12 ASN CA C 13 51.604 0.000 . . . . . A A 12 ASN CA . 30921 1 104 . 1 . 1 12 12 ASN CB C 13 39.458 0.000 . . . . . A A 12 ASN CB . 30921 1 105 . 1 . 1 12 12 ASN N N 15 118.251 0.000 . . . . . A A 12 ASN N . 30921 1 106 . 1 . 1 12 12 ASN ND2 N 15 114.088 0.000 . . . . . A A 12 ASN ND2 . 30921 1 107 . 1 . 1 13 13 PRO HA H 1 4.471 0.003 . . . . . A A 13 PRO HA . 30921 1 108 . 1 . 1 13 13 PRO HB2 H 1 1.902 0.003 . . . . . A A 13 PRO HB2 . 30921 1 109 . 1 . 1 13 13 PRO HB3 H 1 2.238 0.015 . . . . . A A 13 PRO HB3 . 30921 1 110 . 1 . 1 13 13 PRO HG2 H 1 1.985 0.010 . . . . . A A 13 PRO HG2 . 30921 1 111 . 1 . 1 13 13 PRO HG3 H 1 1.985 0.010 . . . . . A A 13 PRO HG3 . 30921 1 112 . 1 . 1 13 13 PRO HD2 H 1 3.597 0.008 . . . . . A A 13 PRO HD2 . 30921 1 113 . 1 . 1 13 13 PRO HD3 H 1 3.690 0.012 . . . . . A A 13 PRO HD3 . 30921 1 114 . 1 . 1 13 13 PRO CA C 13 64.260 0.000 . . . . . A A 13 PRO CA . 30921 1 115 . 1 . 1 13 13 PRO CB C 13 31.889 0.000 . . . . . A A 13 PRO CB . 30921 1 116 . 1 . 1 13 13 PRO CG C 13 27.193 0.000 . . . . . A A 13 PRO CG . 30921 1 117 . 1 . 1 13 13 PRO CD C 13 50.578 0.000 . . . . . A A 13 PRO CD . 30921 1 118 . 1 . 1 14 14 ASP H H 1 8.345 0.001 . . . . . A A 14 ASP H . 30921 1 119 . 1 . 1 14 14 ASP HA H 1 4.533 0.005 . . . . . A A 14 ASP HA . 30921 1 120 . 1 . 1 14 14 ASP HB2 H 1 2.571 0.012 . . . . . A A 14 ASP HB2 . 30921 1 121 . 1 . 1 14 14 ASP HB3 H 1 2.646 0.011 . . . . . A A 14 ASP HB3 . 30921 1 122 . 1 . 1 14 14 ASP CA C 13 54.881 0.000 . . . . . A A 14 ASP CA . 30921 1 123 . 1 . 1 14 14 ASP CB C 13 40.498 0.000 . . . . . A A 14 ASP CB . 30921 1 124 . 1 . 1 14 14 ASP N N 15 118.276 0.000 . . . . . A A 14 ASP N . 30921 1 125 . 1 . 1 15 15 TYS H H 1 7.754 0.000 . . . . . A A 15 TYS H . 30921 1 126 . 1 . 1 15 15 TYS N N 15 118.356 0.000 . . . . . A A 15 TYS N . 30921 1 127 . 1 . 1 15 15 TYS CA C 13 57.859 0.000 . . . . . A A 15 TYS CA . 30921 1 128 . 1 . 1 15 15 TYS CB C 13 39.613 0.000 . . . . . A A 15 TYS CB . 30921 1 129 . 1 . 1 15 15 TYS CD1 C 13 133.151 0.000 . . . . . A A 15 TYS CD1 . 30921 1 130 . 1 . 1 15 15 TYS CE1 C 13 124.268 0.000 . . . . . A A 15 TYS CE1 . 30921 1 131 . 1 . 1 15 15 TYS HA H 1 4.618 0.003 . . . . . A A 15 TYS HA . 30921 1 132 . 1 . 1 15 15 TYS HB2 H 1 3.100 0.014 . . . . . A A 15 TYS HB2 . 30921 1 133 . 1 . 1 15 15 TYS HB3 H 1 3.155 0.004 . . . . . A A 15 TYS HB3 . 30921 1 134 . 1 . 1 15 15 TYS HD2 H 1 7.268 0.000 . . . . . A A 15 TYS HD2 . 30921 1 135 . 1 . 1 15 15 TYS HE2 H 1 7.234 0.000 . . . . . A A 15 TYS HE2 . 30921 1 136 . 1 . 1 16 16 CYS H H 1 7.805 0.001 . . . . . A A 16 CYS H . 30921 1 137 . 1 . 1 16 16 CYS HA H 1 4.557 0.005 . . . . . A A 16 CYS HA . 30921 1 138 . 1 . 1 16 16 CYS HB2 H 1 2.830 0.015 . . . . . A A 16 CYS HB2 . 30921 1 139 . 1 . 1 16 16 CYS HB3 H 1 3.280 0.007 . . . . . A A 16 CYS HB3 . 30921 1 140 . 1 . 1 16 16 CYS CA C 13 55.950 0.000 . . . . . A A 16 CYS CA . 30921 1 141 . 1 . 1 16 16 CYS CB C 13 41.781 0.000 . . . . . A A 16 CYS CB . 30921 1 stop_ save_