################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26049 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $GM1_LUVs _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 26049 1 2 '2D 1H-1H NOESY' . . . 26049 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.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 ASP HA H 1 4.277 0.000 . 1 . . . A 1 ASP HA . 26049 1 2 . 1 1 1 1 ASP HB2 H 1 2.854 0.000 . 2 . . . A 1 ASP HB2 . 26049 1 3 . 1 1 1 1 ASP HB3 H 1 2.766 0.000 . 2 . . . A 1 ASP HB3 . 26049 1 4 . 1 1 2 2 ARG H H 1 8.831 0.001 . 1 . . . A 2 ARG H . 26049 1 5 . 1 1 2 2 ARG HA H 1 4.333 0.004 . 1 . . . A 2 ARG HA . 26049 1 6 . 1 1 2 2 ARG HB2 H 1 1.847 0.002 . 2 . . . A 2 ARG HB2 . 26049 1 7 . 1 1 2 2 ARG HB3 H 1 1.789 0.000 . 2 . . . A 2 ARG HB3 . 26049 1 8 . 1 1 2 2 ARG HG2 H 1 1.633 0.002 . 4 . . . A 2 ARG HG2 . 26049 1 9 . 1 1 2 2 ARG HG3 H 1 1.633 0.002 . 4 . . . A 2 ARG HG3 . 26049 1 10 . 1 1 3 3 GLN H H 1 8.614 0.000 . 1 . . . A 3 GLN H . 26049 1 11 . 1 1 3 3 GLN HA H 1 4.335 0.000 . 1 . . . A 3 GLN HA . 26049 1 12 . 1 1 3 3 GLN HB2 H 1 2.053 0.003 . 2 . . . A 3 GLN HB2 . 26049 1 13 . 1 1 3 3 GLN HB3 H 1 1.993 0.000 . 2 . . . A 3 GLN HB3 . 26049 1 14 . 1 1 3 3 GLN HG2 H 1 2.332 0.002 . 4 . . . A 3 GLN HG2 . 26049 1 15 . 1 1 3 3 GLN HG3 H 1 2.332 0.002 . 4 . . . A 3 GLN HG3 . 26049 1 16 . 1 1 4 4 ILE H H 1 8.353 0.005 . 1 . . . A 4 ILE H . 26049 1 17 . 1 1 4 4 ILE HA H 1 4.129 0.006 . 1 . . . A 4 ILE HA . 26049 1 18 . 1 1 4 4 ILE HB H 1 1.836 0.001 . 1 . . . A 4 ILE HB . 26049 1 19 . 1 1 4 4 ILE HG12 H 1 1.484 0.001 . 2 . . . A 4 ILE HG11 . 26049 1 20 . 1 1 4 4 ILE HG13 H 1 1.182 0.002 . 2 . . . A 4 ILE HG12 . 26049 1 21 . 1 1 4 4 ILE HG21 H 1 1.484 0.001 . 2 . . . A 4 ILE HG21 . 26049 1 22 . 1 1 4 4 ILE HG22 H 1 1.484 0.001 . 2 . . . A 4 ILE HG22 . 26049 1 23 . 1 1 4 4 ILE HG23 H 1 1.484 0.001 . 2 . . . A 4 ILE HG23 . 26049 1 24 . 1 1 4 4 ILE HD11 H 1 0.872 0.001 . 1 . . . A 4 ILE HD11 . 26049 1 25 . 1 1 4 4 ILE HD12 H 1 0.872 0.001 . 1 . . . A 4 ILE HD12 . 26049 1 26 . 1 1 4 4 ILE HD13 H 1 0.872 0.001 . 1 . . . A 4 ILE HD13 . 26049 1 27 . 1 1 5 5 LYS H H 1 8.429 0.001 . 1 . . . A 5 LYS H . 26049 1 28 . 1 1 5 5 LYS HA H 1 4.266 0.001 . 1 . . . A 5 LYS HA . 26049 1 29 . 1 1 5 5 LYS HB2 H 1 1.629 0.002 . 2 . . . A 5 LYS HB2 . 26049 1 30 . 1 1 5 5 LYS HB3 H 1 1.629 0.002 . 2 . . . A 5 LYS HB3 . 26049 1 31 . 1 1 5 5 LYS HG2 H 1 1.272 0.001 . 4 . . . A 5 LYS HG2 . 26049 1 32 . 1 1 5 5 LYS HG3 H 1 1.189 0.003 . 4 . . . A 5 LYS HG3 . 26049 1 33 . 1 1 6 6 ILE H H 1 8.162 0.001 . 1 . . . A 6 ILE H . 26049 1 34 . 1 1 6 6 ILE HA H 1 4.106 0.002 . 1 . . . A 6 ILE HA . 26049 1 35 . 1 1 6 6 ILE HB H 1 1.744 0.001 . 1 . . . A 6 ILE HB . 26049 1 36 . 1 1 6 6 ILE HG12 H 1 1.401 0.004 . 2 . . . A 6 ILE HG11 . 26049 1 37 . 1 1 6 6 ILE HG13 H 1 1.119 0.000 . 1 . . . A 6 ILE HG12 . 26049 1 38 . 1 1 6 6 ILE HG21 H 1 0.837 0.001 . 2 . . . A 6 ILE HG21 . 26049 1 39 . 1 1 6 6 ILE HG22 H 1 0.837 0.001 . 1 . . . A 6 ILE HG22 . 26049 1 40 . 1 1 6 6 ILE HG23 H 1 0.837 0.001 . 1 . . . A 6 ILE HG23 . 26049 1 41 . 1 1 6 6 ILE HD11 H 1 0.747 0.000 . 1 . . . A 6 ILE HD11 . 26049 1 42 . 1 1 6 6 ILE HD12 H 1 0.747 0.000 . 1 . . . A 6 ILE HD12 . 26049 1 43 . 1 1 6 6 ILE HD13 H 1 0.747 0.000 . 1 . . . A 6 ILE HD13 . 26049 1 44 . 1 1 7 7 TRP H H 1 8.277 0.003 . 1 . . . A 7 TRP H . 26049 1 45 . 1 1 7 7 TRP HA H 1 4.604 0.002 . 1 . . . A 7 TRP HA . 26049 1 46 . 1 1 7 7 TRP HB2 H 1 3.179 0.006 . 2 . . . A 7 TRP HB2 . 26049 1 47 . 1 1 7 7 TRP HB3 H 1 3.179 0.006 . 2 . . . A 7 TRP HB3 . 26049 1 48 . 1 1 7 7 TRP HD1 H 1 7.159 0.002 . 4 . . . A 7 TRP HD1 . 26049 1 49 . 1 1 7 7 TRP HE3 H 1 7.552 0.000 . 4 . . . A 7 TRP HE3 . 26049 1 50 . 1 1 8 8 PHE H H 1 8.088 0.002 . 1 . . . A 8 PHE H . 26049 1 51 . 1 1 8 8 PHE HA H 1 4.475 0.004 . 1 . . . A 8 PHE HA . 26049 1 52 . 1 1 8 8 PHE HB2 H 1 2.916 0.006 . 2 . . . A 8 PHE HB2 . 26049 1 53 . 1 1 8 8 PHE HB3 H 1 3.007 0.000 . 2 . . . A 8 PHE HB3 . 26049 1 54 . 1 1 8 8 PHE HD1 H 1 7.173 0.003 . 3 . . . A 8 PHE HD1 . 26049 1 55 . 1 1 8 8 PHE HD2 H 1 7.173 0.003 . 3 . . . A 8 PHE HD2 . 26049 1 56 . 1 1 9 9 GLN H H 1 8.258 0.004 . 1 . . . A 9 GLN H . 26049 1 57 . 1 1 9 9 GLN HA H 1 4.104 0.001 . 1 . . . A 9 GLN HA . 26049 1 58 . 1 1 9 9 GLN HB2 H 1 1.894 0.000 . 2 . . . A 9 GLN HB2 . 26049 1 59 . 1 1 9 9 GLN HB3 H 1 1.988 0.002 . 2 . . . A 9 GLN HB3 . 26049 1 60 . 1 1 9 9 GLN HG2 H 1 2.217 0.001 . 4 . . . A 9 GLN HG2 . 26049 1 61 . 1 1 9 9 GLN HG3 H 1 2.217 0.001 . 4 . . . A 9 GLN HG3 . 26049 1 62 . 1 1 9 9 GLN HE21 H 1 7.540 0.003 . 2 . . . A 9 GLN HE21 . 26049 1 63 . 1 1 9 9 GLN HE22 H 1 6.939 0.000 . 2 . . . A 9 GLN HE22 . 26049 1 64 . 1 1 10 10 ASN H H 1 8.449 0.000 . 1 . . . A 10 ASN H . 26049 1 65 . 1 1 10 10 ASN HA H 1 4.603 0.002 . 1 . . . A 10 ASN HA . 26049 1 66 . 1 1 10 10 ASN HB2 H 1 2.854 0.003 . 2 . . . A 10 ASN HB2 . 26049 1 67 . 1 1 10 10 ASN HB3 H 1 2.854 0.003 . 2 . . . A 10 ASN HB3 . 26049 1 68 . 1 1 10 10 ASN HD21 H 1 7.690 0.003 . 2 . . . A 10 ASN HD21 . 26049 1 69 . 1 1 10 10 ASN HD22 H 1 6.998 0.001 . 2 . . . A 10 ASN HD22 . 26049 1 70 . 1 1 11 11 ARG H H 1 8.347 0.001 . 1 . . . A 11 ARG H . 26049 1 71 . 1 1 11 11 ARG HA H 1 4.257 0.000 . 1 . . . A 11 ARG HA . 26049 1 72 . 1 1 11 11 ARG HB2 H 1 1.724 0.000 . 2 . . . A 11 ARG HB2 . 26049 1 73 . 1 1 11 11 ARG HB3 H 1 1.724 0.000 . 2 . . . A 11 ARG HB3 . 26049 1 74 . 1 1 11 11 ARG HG2 H 1 1.578 0.000 . 4 . . . A 11 ARG HG2 . 26049 1 75 . 1 1 11 11 ARG HG3 H 1 1.578 0.000 . 4 . . . A 11 ARG HG3 . 26049 1 76 . 1 1 12 12 ARG H H 1 8.300 0.004 . 1 . . . A 12 ARG H . 26049 1 77 . 1 1 12 12 ARG HA H 1 4.392 0.001 . 1 . . . A 12 ARG HA . 26049 1 78 . 1 1 12 12 ARG HB2 H 1 1.724 0.000 . 2 . . . A 12 ARG HB2 . 26049 1 79 . 1 1 12 12 ARG HB3 H 1 1.724 0.000 . 2 . . . A 12 ARG HB3 . 26049 1 80 . 1 1 12 12 ARG HG2 H 1 1.566 0.000 . 4 . . . A 12 ARG HG2 . 26049 1 81 . 1 1 12 12 ARG HG3 H 1 1.566 0.000 . 4 . . . A 12 ARG HG3 . 26049 1 82 . 1 1 13 13 MET H H 1 8.297 0.001 . 1 . . . A 13 MET H . 26049 1 83 . 1 1 13 13 MET HA H 1 4.403 0.002 . 1 . . . A 13 MET HA . 26049 1 84 . 1 1 13 13 MET HB2 H 1 1.894 0.005 . 2 . . . A 13 MET HB2 . 26049 1 85 . 1 1 13 13 MET HB3 H 1 1.894 0.005 . 2 . . . A 13 MET HB3 . 26049 1 86 . 1 1 13 13 MET HG2 H 1 2.455 0.000 . 2 . . . A 13 MET HG2 . 26049 1 87 . 1 1 13 13 MET HG3 H 1 2.455 0.000 . 2 . . . A 13 MET HG3 . 26049 1 88 . 1 1 14 14 LYS H H 1 7.231 0.003 . 1 . . . A 14 LYS H . 26049 1 89 . 1 1 14 14 LYS HA H 1 4.251 0.005 . 1 . . . A 14 LYS HA . 26049 1 90 . 1 1 14 14 LYS HB2 H 1 1.627 0.002 . 2 . . . A 14 LYS HB2 . 26049 1 91 . 1 1 14 14 LYS HB3 H 1 1.627 0.002 . 2 . . . A 14 LYS HB3 . 26049 1 92 . 1 1 14 14 LYS HG2 H 1 1.269 0.002 . 4 . . . A 14 LYS HG2 . 26049 1 93 . 1 1 14 14 LYS HG3 H 1 1.269 0.002 . 4 . . . A 14 LYS HG3 . 26049 1 94 . 1 1 15 15 TRP H H 1 8.174 0.002 . 1 . . . A 15 TRP H . 26049 1 95 . 1 1 15 15 TRP HA H 1 4.659 0.000 . 1 . . . A 15 TRP HA . 26049 1 96 . 1 1 15 15 TRP HB2 H 1 3.241 0.001 . 2 . . . A 15 TRP HB2 . 26049 1 97 . 1 1 15 15 TRP HB3 H 1 3.241 0.001 . 2 . . . A 15 TRP HB3 . 26049 1 98 . 1 1 15 15 TRP HD1 H 1 7.229 0.007 . 4 . . . A 15 TRP HD1 . 26049 1 99 . 1 1 15 15 TRP HE3 H 1 7.605 0.004 . 4 . . . A 15 TRP HE3 . 26049 1 100 . 1 1 16 16 LYS H H 1 8.045 0.003 . 1 . . . A 16 LYS H . 26049 1 101 . 1 1 16 16 LYS HA H 1 4.234 0.001 . 1 . . . A 16 LYS HA . 26049 1 102 . 1 1 16 16 LYS HB2 H 1 1.745 0.002 . 2 . . . A 16 LYS HB2 . 26049 1 103 . 1 1 16 16 LYS HB3 H 1 1.745 0.002 . 2 . . . A 16 LYS HB3 . 26049 1 104 . 1 1 16 16 LYS HG2 H 1 1.293 0.003 . 4 . . . A 16 LYS HG2 . 26049 1 105 . 1 1 16 16 LYS HG3 H 1 1.293 0.003 . 4 . . . A 16 LYS HG3 . 26049 1 106 . 1 1 16 16 LYS HD2 H 1 1.598 0.006 . 4 . . . A 16 LYS HD2 . 26049 1 107 . 1 1 16 16 LYS HD3 H 1 1.598 0.006 . 4 . . . A 16 LYS HD3 . 26049 1 108 . 1 1 17 17 LYS HA H 1 4.024 0.000 . 1 . . . A 17 LYS HA . 26049 1 109 . 1 1 17 17 LYS HB2 H 1 1.749 0.000 . 2 . . . A 17 LYS HB2 . 26049 1 110 . 1 1 17 17 LYS HB3 H 1 1.749 0.000 . 2 . . . A 17 LYS HB3 . 26049 1 111 . 1 1 17 17 LYS HG2 H 1 1.384 0.000 . 4 . . . A 17 LYS HG2 . 26049 1 112 . 1 1 17 17 LYS HG3 H 1 1.384 0.000 . 4 . . . A 17 LYS HG3 . 26049 1 113 . 1 1 17 17 LYS HD2 H 1 1.686 0.000 . 4 . . . A 17 LYS HD2 . 26049 1 114 . 1 1 17 17 LYS HD3 H 1 1.686 0.000 . 4 . . . A 17 LYS HD3 . 26049 1 stop_ save_