################################### # 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_1H_chem_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 1H_chem_shift _Assigned_chem_shift_list.Entry_ID 6825 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 unknown 1 $sample_1 isotropic 6825 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 GLY HA2 H 1 3.76 . . . . . . . 1 GLY HA2 . 6825 1 2 . 1 1 2 2 VAL HA H 1 4.18 . . . . . . . 2 VAL HA . 6825 1 3 . 1 1 2 2 VAL HB H 1 2.10 . . . . . . . 2 VAL HB . 6825 1 4 . 1 1 2 2 VAL HG11 H 1 0.95 . . . . . . . 2 VAL HG1 . 6825 1 5 . 1 1 2 2 VAL HG12 H 1 0.95 . . . . . . . 2 VAL HG1 . 6825 1 6 . 1 1 2 2 VAL HG13 H 1 0.95 . . . . . . . 2 VAL HG1 . 6825 1 7 . 1 1 2 2 VAL HG21 H 1 0.95 . . . . . . . 2 VAL HG2 . 6825 1 8 . 1 1 2 2 VAL HG22 H 1 0.95 . . . . . . . 2 VAL HG2 . 6825 1 9 . 1 1 2 2 VAL HG23 H 1 0.95 . . . . . . . 2 VAL HG2 . 6825 1 10 . 1 1 3 3 ARG H H 1 8.62 . . . . . . . 3 ARG H . 6825 1 11 . 1 1 3 3 ARG HA H 1 4.34 . . . . . . . 3 ARG HA . 6825 1 12 . 1 1 3 3 ARG HB2 H 1 1.79 . . . . . . . 3 ARG HB2 . 6825 1 13 . 1 1 3 3 ARG HG2 H 1 1.65 . . . . . . . 3 ARG HG2 . 6825 1 14 . 1 1 3 3 ARG HG3 H 1 1.58 . . . . . . . 3 ARG HG3 . 6825 1 15 . 1 1 3 3 ARG HD2 H 1 3.17 . . . . . . . 3 ARG HD2 . 6825 1 16 . 1 1 3 3 ARG HD3 H 1 3.17 . . . . . . . 3 ARG HD3 . 6825 1 17 . 1 1 4 4 ASN H H 1 8.64 . . . . . . . 4 ASN H . 6825 1 18 . 1 1 4 4 ASN HA H 1 4.72 . . . . . . . 4 ASN HA . 6825 1 19 . 1 1 4 4 ASN HB2 H 1 3.00 . . . . . . . 4 ASN HB2 . 6825 1 20 . 1 1 4 4 ASN HB3 H 1 2.74 . . . . . . . 4 ASN HB3 . 6825 1 21 . 1 1 5 5 ILE H H 1 8.28 . . . . . . . 5 ILE H . 6825 1 22 . 1 1 5 5 ILE HA H 1 4.17 . . . . . . . 5 ILE HA . 6825 1 23 . 1 1 5 5 ILE HB H 1 1.91 . . . . . . . 5 ILE HB . 6825 1 24 . 1 1 5 5 ILE HG12 H 1 1.50 . . . . . . . 5 ILE HG12 . 6825 1 25 . 1 1 5 5 ILE HG13 H 1 1.20 . . . . . . . 5 ILE HG13 . 6825 1 26 . 1 1 5 5 ILE HG21 H 1 0.89 . . . . . . . 5 ILE HG2 . 6825 1 27 . 1 1 5 5 ILE HG22 H 1 0.89 . . . . . . . 5 ILE HG2 . 6825 1 28 . 1 1 5 5 ILE HG23 H 1 0.89 . . . . . . . 5 ILE HG2 . 6825 1 29 . 1 1 5 5 ILE HD11 H 1 0.90 . . . . . . . 5 ILE HD1 . 6825 1 30 . 1 1 5 5 ILE HD12 H 1 0.90 . . . . . . . 5 ILE HD1 . 6825 1 31 . 1 1 5 5 ILE HD13 H 1 0.90 . . . . . . . 5 ILE HD1 . 6825 1 32 . 1 1 6 6 LYS H H 1 8.44 . . . . . . . 6 LYS H . 6825 1 33 . 1 1 6 6 LYS HA H 1 4.25 . . . . . . . 6 LYS HA . 6825 1 34 . 1 1 6 6 LYS HB2 H 1 1.87 . . . . . . . 6 LYS HB2 . 6825 1 35 . 1 1 6 6 LYS HB3 H 1 1.75 . . . . . . . 6 LYS HB3 . 6825 1 36 . 1 1 6 6 LYS HG2 H 1 1.44 . . . . . . . 6 LYS HG2 . 6825 1 37 . 1 1 6 6 LYS HG3 H 1 1.44 . . . . . . . 6 LYS HG3 . 6825 1 38 . 1 1 6 6 LYS HD2 H 1 1.68 . . . . . . . 6 LYS HD2 . 6825 1 39 . 1 1 6 6 LYS HZ1 H 1 2.97 . . . . . . . 6 LYS HZ . 6825 1 40 . 1 1 6 6 LYS HZ2 H 1 2.97 . . . . . . . 6 LYS HZ . 6825 1 41 . 1 1 6 6 LYS HZ3 H 1 2.97 . . . . . . . 6 LYS HZ . 6825 1 42 . 1 1 7 7 SER H H 1 8.36 . . . . . . . 7 SER H . 6825 1 43 . 1 1 7 7 SER HA H 1 4.38 . . . . . . . 7 SER HA . 6825 1 44 . 1 1 7 7 SER HB2 H 1 3.85 . . . . . . . 7 SER HB2 . 6825 1 45 . 1 1 7 7 SER HB3 H 1 3.77 . . . . . . . 7 SER HB3 . 6825 1 46 . 1 1 8 8 MET H H 1 8.41 . . . . . . . 8 MET H . 6825 1 47 . 1 1 8 8 MET HA H 1 4.39 . . . . . . . 8 MET HA . 6825 1 48 . 1 1 8 8 MET HB2 H 1 2.00 . . . . . . . 8 MET HB2 . 6825 1 49 . 1 1 8 8 MET HB3 H 1 1.90 . . . . . . . 8 MET HB3 . 6825 1 50 . 1 1 8 8 MET HG2 H 1 2.36 . . . . . . . 8 MET HG2 . 6825 1 51 . 1 1 9 9 TRP H H 1 8.06 . . . . . . . 9 TRP H . 6825 1 52 . 1 1 9 9 TRP HA H 1 4.69 . . . . . . . 9 TRP HA . 6825 1 53 . 1 1 9 9 TRP HB2 H 1 3.35 . . . . . . . 9 TRP HB2 . 6825 1 54 . 1 1 9 9 TRP HB3 H 1 3.22 . . . . . . . 9 TRP HB3 . 6825 1 55 . 1 1 9 9 TRP HD1 H 1 7.24 . . . . . . . 9 TRP HD1 . 6825 1 56 . 1 1 9 9 TRP HE1 H 1 7.61 . . . . . . . 9 TRP HE1 . 6825 1 57 . 1 1 9 9 TRP HE3 H 1 7.48 . . . . . . . 9 TRP HE3 . 6825 1 58 . 1 1 9 9 TRP HZ2 H 1 7.15 . . . . . . . 9 TRP HZ2 . 6825 1 59 . 1 1 9 9 TRP HZ3 H 1 7.23 . . . . . . . 9 TRP HZ3 . 6825 1 60 . 1 1 10 10 GLU H H 1 8.09 . . . . . . . 10 GLU H . 6825 1 61 . 1 1 10 10 GLU HA H 1 4.20 . . . . . . . 10 GLU HA . 6825 1 62 . 1 1 10 10 GLU HB2 H 1 2.10 . . . . . . . 10 GLU HB2 . 6825 1 63 . 1 1 10 10 GLU HB3 H 1 2.00 . . . . . . . 10 GLU HB3 . 6825 1 64 . 1 1 10 10 GLU HG2 H 1 2.30 . . . . . . . 10 GLU HG2 . 6825 1 65 . 1 1 11 11 LYS H H 1 8.30 . . . . . . . 11 LYS H . 6825 1 66 . 1 1 11 11 LYS HA H 1 4.18 . . . . . . . 11 LYS HA . 6825 1 67 . 1 1 11 11 LYS HB2 H 1 1.78 . . . . . . . 11 LYS HB2 . 6825 1 68 . 1 1 11 11 LYS HB3 H 1 1.68 . . . . . . . 11 LYS HB3 . 6825 1 69 . 1 1 11 11 LYS HG2 H 1 1.45 . . . . . . . 11 LYS HG2 . 6825 1 70 . 1 1 11 11 LYS HG3 H 1 1.45 . . . . . . . 11 LYS HG3 . 6825 1 71 . 1 1 11 11 LYS HD2 H 1 1.68 . . . . . . . 11 LYS HD2 . 6825 1 72 . 1 1 11 11 LYS HZ1 H 1 2.97 . . . . . . . 11 LYS HZ . 6825 1 73 . 1 1 11 11 LYS HZ2 H 1 2.97 . . . . . . . 11 LYS HZ . 6825 1 74 . 1 1 11 11 LYS HZ3 H 1 2.97 . . . . . . . 11 LYS HZ . 6825 1 75 . 1 1 12 12 GLY H H 1 8.41 . . . . . . . 12 GLY H . 6825 1 76 . 1 1 12 12 GLY HA2 H 1 3.95 . . . . . . . 12 GLY HA2 . 6825 1 77 . 1 1 13 13 ASN H H 1 8.30 . . . . . . . 13 ASN H . 6825 1 78 . 1 1 13 13 ASN HA H 1 4.71 . . . . . . . 13 ASN HA . 6825 1 79 . 1 1 13 13 ASN HB2 H 1 2.74 . . . . . . . 13 ASN HB2 . 6825 1 80 . 1 1 13 13 ASN HB3 H 1 2.68 . . . . . . . 13 ASN HB3 . 6825 1 81 . 1 1 14 14 VAL H H 1 8.07 . . . . . . . 14 VAL H . 6825 1 82 . 1 1 14 14 VAL HA H 1 4.06 . . . . . . . 14 VAL HA . 6825 1 83 . 1 1 14 14 VAL HB H 1 1.99 . . . . . . . 14 VAL HB . 6825 1 84 . 1 1 14 14 VAL HG11 H 1 0.80 . . . . . . . 14 VAL HG1 . 6825 1 85 . 1 1 14 14 VAL HG12 H 1 0.80 . . . . . . . 14 VAL HG1 . 6825 1 86 . 1 1 14 14 VAL HG13 H 1 0.80 . . . . . . . 14 VAL HG1 . 6825 1 87 . 1 1 15 15 PHE H H 1 8.41 . . . . . . . 15 PHE H . 6825 1 88 . 1 1 15 15 PHE HA H 1 4.72 . . . . . . . 15 PHE HA . 6825 1 89 . 1 1 15 15 PHE HB2 H 1 3.18 . . . . . . . 15 PHE HB2 . 6825 1 90 . 1 1 15 15 PHE HB3 H 1 3.00 . . . . . . . 15 PHE HB3 . 6825 1 91 . 1 1 15 15 PHE HD1 H 1 7.30 . . . . . . . 15 PHE HD1 . 6825 1 92 . 1 1 15 15 PHE HE1 H 1 7.36 . . . . . . . 15 PHE HE1 . 6825 1 93 . 1 1 15 15 PHE HZ H 1 7.13 . . . . . . . 15 PHE HZ . 6825 1 94 . 1 1 16 16 SER H H 1 8.26 . . . . . . . 16 SER H . 6825 1 95 . 1 1 16 16 SER HA H 1 4.49 . . . . . . . 16 SER HA . 6825 1 96 . 1 1 16 16 SER HB2 H 1 3.86 . . . . . . . 16 SER HB2 . 6825 1 97 . 1 1 16 16 SER HB3 H 1 3.86 . . . . . . . 16 SER HB3 . 6825 1 98 . 1 1 17 17 SER H H 1 8.02 . . . . . . . 17 SER H . 6825 1 99 . 1 1 17 17 SER HA H 1 4.27 . . . . . . . 17 SER HA . 6825 1 100 . 1 1 17 17 SER HB2 H 1 3.88 . . . . . . . 17 SER HB2 . 6825 1 101 . 1 1 17 17 SER HB3 H 1 3.88 . . . . . . . 17 SER HB3 . 6825 1 stop_ save_