################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5585 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5585 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 ILE HA H 1 4.026 0.002 . 1 . . . . . . . . 5585 1 2 . 1 1 1 1 ILE HB H 1 2.139 0.016 . 1 . . . . . . . . 5585 1 3 . 1 1 1 1 ILE HG21 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 4 . 1 1 1 1 ILE HG22 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 5 . 1 1 1 1 ILE HG23 H 1 1.112 0.002 . 1 . . . . . . . . 5585 1 6 . 1 1 1 1 ILE HG12 H 1 1.682 0.002 . 1 . . . . . . . . 5585 1 7 . 1 1 1 1 ILE HG13 H 1 1.401 0.002 . 1 . . . . . . . . 5585 1 8 . 1 1 1 1 ILE HD11 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 9 . 1 1 1 1 ILE HD12 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 10 . 1 1 1 1 ILE HD13 H 1 1.182 0.002 . 1 . . . . . . . . 5585 1 11 . 1 1 2 2 ARG H H 1 8.968 0.004 . 1 . . . . . . . . 5585 1 12 . 1 1 2 2 ARG HA H 1 4.511 0.003 . 1 . . . . . . . . 5585 1 13 . 1 1 2 2 ARG HB2 H 1 2.000 0.009 . 2 . . . . . . . . 5585 1 14 . 1 1 2 2 ARG HB3 H 1 1.955 0.002 . 2 . . . . . . . . 5585 1 15 . 1 1 2 2 ARG HG2 H 1 1.774 0.002 . 2 . . . . . . . . 5585 1 16 . 1 1 3 3 ASP HA H 1 4.815 0.004 . 1 . . . . . . . . 5585 1 17 . 1 1 3 3 ASP HB2 H 1 3.106 0.007 . 1 . . . . . . . . 5585 1 18 . 1 1 3 3 ASP HB3 H 1 3.011 0.011 . 1 . . . . . . . . 5585 1 19 . 1 1 4 4 CGU HA H 1 4.431 0.003 . 1 . . . . . . . . 5585 1 20 . 1 1 4 4 CGU H H 1 9.103 0.002 . 1 . . . . . . . . 5585 1 21 . 1 1 4 4 CGU HG H 1 3.559 0.004 . 1 . . . . . . . . 5585 1 22 . 1 1 4 4 CGU HB2 H 1 2.568 0.003 . 1 . . . . . . . . 5585 1 23 . 1 1 4 4 CGU HB3 H 1 2.463 0.011 . 1 . . . . . . . . 5585 1 24 . 1 1 5 5 CYS H H 1 8.659 0.010 . 1 . . . . . . . . 5585 1 25 . 1 1 5 5 CYS HA H 1 4.610 0.002 . 1 . . . . . . . . 5585 1 26 . 1 1 5 5 CYS HB2 H 1 3.450 0.002 . 1 . . . . . . . . 5585 1 27 . 1 1 5 5 CYS HB3 H 1 2.967 0.002 . 1 . . . . . . . . 5585 1 28 . 1 1 6 6 CYS H H 1 8.371 0.012 . 1 . . . . . . . . 5585 1 29 . 1 1 6 6 CYS HA H 1 4.528 0.003 . 1 . . . . . . . . 5585 1 30 . 1 1 6 6 CYS HB2 H 1 3.422 0.005 . 1 . . . . . . . . 5585 1 31 . 1 1 6 6 CYS HB3 H 1 3.081 0.001 . 1 . . . . . . . . 5585 1 32 . 1 1 7 7 SER H H 1 8.053 0.011 . 1 . . . . . . . . 5585 1 33 . 1 1 7 7 SER HA H 1 4.669 0.002 . 1 . . . . . . . . 5585 1 34 . 1 1 7 7 SER HB2 H 1 4.130 0.003 . 2 . . . . . . . . 5585 1 35 . 1 1 8 8 ASN H H 1 8.082 0.002 . 1 . . . . . . . . 5585 1 36 . 1 1 8 8 ASN HA H 1 5.451 0.003 . 1 . . . . . . . . 5585 1 37 . 1 1 8 8 ASN HB2 H 1 3.349 0.001 . 2 . . . . . . . . 5585 1 38 . 1 1 8 8 ASN HB3 H 1 3.041 0.011 . 2 . . . . . . . . 5585 1 39 . 1 1 8 8 ASN HD21 H 1 8.082 0.002 . 1 . . . . . . . . 5585 1 40 . 1 1 8 8 ASN HD22 H 1 7.364 0.012 . 1 . . . . . . . . 5585 1 41 . 1 1 9 9 PRO HA H 1 4.273 0.006 . 1 . . . . . . . . 5585 1 42 . 1 1 9 9 PRO HB2 H 1 2.569 0.012 . 1 . . . . . . . . 5585 1 43 . 1 1 9 9 PRO HB3 H 1 2.355 0.014 . 1 . . . . . . . . 5585 1 44 . 1 1 9 9 PRO HG2 H 1 2.209 0.014 . 2 . . . . . . . . 5585 1 45 . 1 1 9 9 PRO HD2 H 1 4.241 0.004 . 2 . . . . . . . . 5585 1 46 . 1 1 9 9 PRO HD3 H 1 4.104 0.003 . 2 . . . . . . . . 5585 1 47 . 1 1 10 10 ALA H H 1 7.909 0.003 . 1 . . . . . . . . 5585 1 48 . 1 1 10 10 ALA HA H 1 4.325 0.004 . 1 . . . . . . . . 5585 1 49 . 1 1 10 10 ALA HB1 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 50 . 1 1 10 10 ALA HB2 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 51 . 1 1 10 10 ALA HB3 H 1 1.543 0.002 . 1 . . . . . . . . 5585 1 52 . 1 1 11 11 CYS H H 1 8.098 0.012 . 1 . . . . . . . . 5585 1 53 . 1 1 11 11 CYS HA H 1 4.464 0.003 . 1 . . . . . . . . 5585 1 54 . 1 1 11 11 CYS HB2 H 1 4.252 0.004 . 1 . . . . . . . . 5585 1 55 . 1 1 11 11 CYS HB3 H 1 3.491 0.003 . 1 . . . . . . . . 5585 1 56 . 1 1 12 12 ARG H H 1 8.637 0.002 . 1 . . . . . . . . 5585 1 57 . 1 1 12 12 ARG HA H 1 4.113 0.003 . 1 . . . . . . . . 5585 1 58 . 1 1 12 12 ARG HB2 H 1 2.163 0.009 . 2 . . . . . . . . 5585 1 59 . 1 1 12 12 ARG HB3 H 1 2.038 0.014 . 2 . . . . . . . . 5585 1 60 . 1 1 12 12 ARG HG2 H 1 1.920 0.012 . 2 . . . . . . . . 5585 1 61 . 1 1 12 12 ARG HG3 H 1 1.780 0.014 . 2 . . . . . . . . 5585 1 62 . 1 1 13 13 VAL H H 1 7.706 0.010 . 1 . . . . . . . . 5585 1 63 . 1 1 13 13 VAL HA H 1 4.062 0.002 . 1 . . . . . . . . 5585 1 64 . 1 1 13 13 VAL HB H 1 2.318 0.012 . 1 . . . . . . . . 5585 1 65 . 1 1 13 13 VAL HG11 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 66 . 1 1 13 13 VAL HG12 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 67 . 1 1 13 13 VAL HG13 H 1 1.173 0.002 . 1 . . . . . . . . 5585 1 68 . 1 1 13 13 VAL HG21 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 69 . 1 1 13 13 VAL HG22 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 70 . 1 1 13 13 VAL HG23 H 1 1.099 0.002 . 1 . . . . . . . . 5585 1 71 . 1 1 14 14 ASN H H 1 7.786 0.002 . 1 . . . . . . . . 5585 1 72 . 1 1 14 14 ASN HA H 1 4.932 0.001 . 1 . . . . . . . . 5585 1 73 . 1 1 14 14 ASN HB2 H 1 3.088 0.002 . 2 . . . . . . . . 5585 1 74 . 1 1 14 14 ASN HB3 H 1 2.897 0.002 . 2 . . . . . . . . 5585 1 75 . 1 1 14 14 ASN HD21 H 1 7.866 0.002 . 1 . . . . . . . . 5585 1 76 . 1 1 14 14 ASN HD22 H 1 7.127 0.002 . 1 . . . . . . . . 5585 1 77 . 1 1 15 15 ASN H H 1 7.844 0.002 . 1 . . . . . . . . 5585 1 78 . 1 1 15 15 ASN HA H 1 5.280 0.002 . 1 . . . . . . . . 5585 1 79 . 1 1 15 15 ASN HB2 H 1 2.906 0.010 . 2 . . . . . . . . 5585 1 80 . 1 1 15 15 ASN HB3 H 1 2.839 0.013 . 2 . . . . . . . . 5585 1 81 . 1 1 15 15 ASN HD21 H 1 7.879 0.002 . 1 . . . . . . . . 5585 1 82 . 1 1 15 15 ASN HD22 H 1 7.474 0.002 . 1 . . . . . . . . 5585 1 83 . 1 1 16 16 HYP HA H 1 4.667 0.003 . 1 . . . . . . . . 5585 1 84 . 1 1 16 16 HYP HB2 H 1 2.406 0.014 . 1 . . . . . . . . 5585 1 85 . 1 1 16 16 HYP HB3 H 1 2.066 0.010 . 1 . . . . . . . . 5585 1 86 . 1 1 16 16 HYP HG H 1 4.512 0.003 . 2 . . . . . . . . 5585 1 87 . 1 1 16 16 HYP HD22 H 1 3.970 0.011 . 2 . . . . . . . . 5585 1 88 . 1 1 16 16 HYP HD23 H 1 3.711 0.010 . 2 . . . . . . . . 5585 1 89 . 1 1 17 17 HIS H H 1 8.896 0.002 . 1 . . . . . . . . 5585 1 90 . 1 1 17 17 HIS HA H 1 4.833 0.002 . 1 . . . . . . . . 5585 1 91 . 1 1 17 17 HIS HB2 H 1 3.529 0.005 . 1 . . . . . . . . 5585 1 92 . 1 1 17 17 HIS HB3 H 1 3.449 0.008 . 1 . . . . . . . . 5585 1 93 . 1 1 18 18 VAL H H 1 7.819 0.016 . 1 . . . . . . . . 5585 1 94 . 1 1 18 18 VAL HA H 1 4.367 0.002 . 1 . . . . . . . . 5585 1 95 . 1 1 18 18 VAL HB H 1 2.342 0.014 . 1 . . . . . . . . 5585 1 96 . 1 1 18 18 VAL HG11 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 97 . 1 1 18 18 VAL HG12 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 98 . 1 1 18 18 VAL HG13 H 1 1.113 0.003 . 1 . . . . . . . . 5585 1 99 . 1 1 19 19 CYS H H 1 8.209 0.001 . 1 . . . . . . . . 5585 1 100 . 1 1 19 19 CYS HA H 1 4.992 0.004 . 1 . . . . . . . . 5585 1 101 . 1 1 19 19 CYS HB2 H 1 3.455 0.009 . 1 . . . . . . . . 5585 1 102 . 1 1 19 19 CYS HB3 H 1 2.958 0.002 . 1 . . . . . . . . 5585 1 stop_ save_