################################### # 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 52749 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'I4A mini-alphaA crystallin assignments' _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' . . . 52749 1 2 '2D 1H-1H NOESY' . . . 52749 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52749 1 2 $software_2 . . 52749 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 LYS H H 1 7.957 0.001 . . . . . . . 1 LYS H . 52749 1 2 . 1 . 1 1 1 LYS HA H 1 4.158 0.028 . . . . . . . 1 LYS HA . 52749 1 3 . 1 . 1 1 1 LYS HG2 H 1 1.397 0.013 . . . . . . . 1 LYS HG# . 52749 1 4 . 1 . 1 1 1 LYS HG3 H 1 1.397 0.013 . . . . . . . 1 LYS HG# . 52749 1 5 . 1 . 1 1 1 LYS HD2 H 1 1.692 0.000 . . . . . . . 1 LYS HD# . 52749 1 6 . 1 . 1 1 1 LYS HD3 H 1 1.692 0.000 . . . . . . . 1 LYS HD# . 52749 1 7 . 1 . 1 1 1 LYS HE2 H 1 2.980 . . . . . . . . 1 LYS HE# . 52749 1 8 . 1 . 1 1 1 LYS HE3 H 1 2.980 . . . . . . . . 1 LYS HE# . 52749 1 9 . 1 . 1 2 2 PHE H H 1 8.104 0.004 . . . . . . . 2 PHE H . 52749 1 10 . 1 . 1 2 2 PHE HA H 1 4.561 0.016 . . . . . . . 2 PHE HA . 52749 1 11 . 1 . 1 2 2 PHE HB2 H 1 3.113 . . . . . . . . 2 PHE HB2 . 52749 1 12 . 1 . 1 2 2 PHE HB3 H 1 2.980 . . . . . . . . 2 PHE HB3 . 52749 1 13 . 1 . 1 3 3 VAL H H 1 7.521 1.348 . . . . . . . 3 VAL H . 52749 1 14 . 1 . 1 3 3 VAL HA H 1 3.942 . . . . . . . . 3 VAL HA . 52749 1 15 . 1 . 1 3 3 VAL HB H 1 1.864 0.006 . . . . . . . 3 VAL HB . 52749 1 16 . 1 . 1 3 3 VAL HG11 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 17 . 1 . 1 3 3 VAL HG12 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 18 . 1 . 1 3 3 VAL HG13 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 19 . 1 . 1 3 3 VAL HG21 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 20 . 1 . 1 3 3 VAL HG22 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 21 . 1 . 1 3 3 VAL HG23 H 1 0.814 0.010 . . . . . . . 3 VAL HG# . 52749 1 22 . 1 . 1 4 4 ALA H H 1 8.020 0.004 . . . . . . . 4 ALA H . 52749 1 23 . 1 . 1 4 4 ALA HA H 1 4.293 . . . . . . . . 4 ALA HA . 52749 1 24 . 1 . 1 5 5 PHE H H 1 8.244 0.001 . . . . . . . 5 PHE H . 52749 1 25 . 1 . 1 5 5 PHE HA H 1 4.586 0.026 . . . . . . . 5 PHE HA . 52749 1 26 . 1 . 1 5 5 PHE HB2 H 1 3.111 0.005 . . . . . . . 5 PHE HB2 . 52749 1 27 . 1 . 1 5 5 PHE HB3 H 1 2.983 0.004 . . . . . . . 5 PHE HB3 . 52749 1 28 . 1 . 1 6 6 LEU H H 1 8.080 0.001 . . . . . . . 6 LEU H . 52749 1 29 . 1 . 1 6 6 LEU HA H 1 4.289 0.005 . . . . . . . 6 LEU HA . 52749 1 30 . 1 . 1 6 6 LEU HB2 H 1 1.524 0.005 . . . . . . . 6 LEU HB# . 52749 1 31 . 1 . 1 6 6 LEU HB3 H 1 1.524 0.005 . . . . . . . 6 LEU HB# . 52749 1 32 . 1 . 1 6 6 LEU HD11 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 33 . 1 . 1 6 6 LEU HD12 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 34 . 1 . 1 6 6 LEU HD13 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 35 . 1 . 1 6 6 LEU HD21 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 36 . 1 . 1 6 6 LEU HD22 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 37 . 1 . 1 6 6 LEU HD23 H 1 0.845 0.022 . . . . . . . 6 LEU HD# . 52749 1 38 . 1 . 1 7 7 ASP H H 1 8.244 0.002 . . . . . . . 7 ASP H . 52749 1 39 . 1 . 1 7 7 ASP HA H 1 4.595 0.009 . . . . . . . 7 ASP HA . 52749 1 40 . 1 . 1 7 7 ASP HB2 H 1 4.106 2.391 . . . . . . . 7 ASP HB2 . 52749 1 41 . 1 . 1 7 7 ASP HB3 H 1 2.572 0.001 . . . . . . . 7 ASP HB3 . 52749 1 42 . 1 . 1 8 8 VAL H H 1 7.967 0.002 . . . . . . . 8 VAL H . 52749 1 43 . 1 . 1 8 8 VAL HA H 1 4.041 0.007 . . . . . . . 8 VAL HA . 52749 1 44 . 1 . 1 8 8 VAL HB H 1 2.078 0.004 . . . . . . . 8 VAL HB . 52749 1 45 . 1 . 1 8 8 VAL HG11 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 46 . 1 . 1 8 8 VAL HG12 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 47 . 1 . 1 8 8 VAL HG13 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 48 . 1 . 1 8 8 VAL HG21 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 49 . 1 . 1 8 8 VAL HG22 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 50 . 1 . 1 8 8 VAL HG23 H 1 0.885 0.007 . . . . . . . 8 VAL HG# . 52749 1 51 . 1 . 1 9 9 LYS H H 1 8.284 0.005 . . . . . . . 9 LYS H . 52749 1 52 . 1 . 1 9 9 LYS HA H 1 4.220 0.005 . . . . . . . 9 LYS HA . 52749 1 53 . 1 . 1 9 9 LYS HB2 H 1 1.657 0.000 . . . . . . . 9 LYS HB# . 52749 1 54 . 1 . 1 9 9 LYS HB3 H 1 1.657 0.000 . . . . . . . 9 LYS HB# . 52749 1 55 . 1 . 1 9 9 LYS HD2 H 1 1.335 0.002 . . . . . . . 9 LYS HD# . 52749 1 56 . 1 . 1 9 9 LYS HD3 H 1 1.335 0.002 . . . . . . . 9 LYS HD# . 52749 1 57 . 1 . 1 10 10 HIS H H 1 7.227 0.005 . . . . . . . 10 HIS H . 52749 1 58 . 1 . 1 10 10 HIS HA H 1 4.652 0.042 . . . . . . . 10 HIS HA . 52749 1 59 . 1 . 1 10 10 HIS HB2 H 1 3.058 0.010 . . . . . . . 10 HIS HB# . 52749 1 60 . 1 . 1 10 10 HIS HB3 H 1 3.058 0.010 . . . . . . . 10 HIS HB# . 52749 1 61 . 1 . 1 11 11 PHE H H 1 7.392 1.558 . . . . . . . 11 PHE H . 52749 1 62 . 1 . 1 11 11 PHE HA H 1 4.652 0.006 . . . . . . . 11 PHE HA . 52749 1 63 . 1 . 1 11 11 PHE HB2 H 1 3.168 0.007 . . . . . . . 11 PHE HB2 . 52749 1 64 . 1 . 1 11 11 PHE HB3 H 1 3.053 0.007 . . . . . . . 11 PHE HB3 . 52749 1 65 . 1 . 1 12 12 SER H H 1 8.386 0.001 . . . . . . . 12 SER H . 52749 1 66 . 1 . 1 12 12 SER HA H 1 4.773 0.005 . . . . . . . 12 SER HA . 52749 1 67 . 1 . 1 12 12 SER HB2 H 1 3.827 0.003 . . . . . . . 12 SER HB# . 52749 1 68 . 1 . 1 12 12 SER HB3 H 1 3.827 0.003 . . . . . . . 12 SER HB# . 52749 1 69 . 1 . 1 13 13 PRO HA H 1 4.325 0.000 . . . . . . . 13 PRO HA . 52749 1 70 . 1 . 1 13 13 PRO HB2 H 1 2.333 0.004 . . . . . . . 13 PRO HB# . 52749 1 71 . 1 . 1 13 13 PRO HB3 H 1 2.333 0.004 . . . . . . . 13 PRO HB# . 52749 1 72 . 1 . 1 13 13 PRO HG2 H 1 1.997 0.036 . . . . . . . 13 PRO HG# . 52749 1 73 . 1 . 1 13 13 PRO HG3 H 1 1.997 0.036 . . . . . . . 13 PRO HG# . 52749 1 74 . 1 . 1 13 13 PRO HD2 H 1 3.735 0.015 . . . . . . . 13 PRO HD# . 52749 1 75 . 1 . 1 13 13 PRO HD3 H 1 3.735 0.015 . . . . . . . 13 PRO HD# . 52749 1 76 . 1 . 1 14 14 GLU H H 1 8.487 0.004 . . . . . . . 14 GLU H . 52749 1 77 . 1 . 1 14 14 GLU HA H 1 4.034 0.159 . . . . . . . 14 GLU HA . 52749 1 78 . 1 . 1 14 14 GLU HB2 H 1 1.899 0.025 . . . . . . . 14 GLU HB2 . 52749 1 79 . 1 . 1 14 14 GLU HB3 H 1 2.024 0.005 . . . . . . . 14 GLU HB3 . 52749 1 80 . 1 . 1 14 14 GLU HG2 H 1 2.257 0.006 . . . . . . . 14 GLU HG# . 52749 1 81 . 1 . 1 14 14 GLU HG3 H 1 2.257 0.006 . . . . . . . 14 GLU HG# . 52749 1 82 . 1 . 1 15 15 ASP H H 1 8.154 0.002 . . . . . . . 15 ASP H . 52749 1 83 . 1 . 1 15 15 ASP HA H 1 4.596 0.001 . . . . . . . 15 ASP HA . 52749 1 84 . 1 . 1 15 15 ASP HB2 H 1 2.753 0.012 . . . . . . . 15 ASP HB2 . 52749 1 85 . 1 . 1 15 15 ASP HB3 H 1 2.652 0.007 . . . . . . . 15 ASP HB3 . 52749 1 86 . 1 . 1 16 16 LEU H H 1 8.110 0.004 . . . . . . . 16 LEU H . 52749 1 87 . 1 . 1 16 16 LEU HA H 1 4.379 0.004 . . . . . . . 16 LEU HA . 52749 1 88 . 1 . 1 16 16 LEU HB2 H 1 1.665 0.005 . . . . . . . 16 LEU HB# . 52749 1 89 . 1 . 1 16 16 LEU HB3 H 1 1.665 0.005 . . . . . . . 16 LEU HB# . 52749 1 90 . 1 . 1 16 16 LEU HG H 1 0.801 . . . . . . . . 16 LEU HG . 52749 1 91 . 1 . 1 16 16 LEU HD11 H 1 0.932 . . . . . . . . 16 LEU HD1# . 52749 1 92 . 1 . 1 16 16 LEU HD12 H 1 0.932 . . . . . . . . 16 LEU HD1# . 52749 1 93 . 1 . 1 16 16 LEU HD13 H 1 0.932 . . . . . . . . 16 LEU HD1# . 52749 1 94 . 1 . 1 16 16 LEU HD21 H 1 0.824 0.021 . . . . . . . 16 LEU HD2# . 52749 1 95 . 1 . 1 16 16 LEU HD22 H 1 0.824 0.021 . . . . . . . 16 LEU HD2# . 52749 1 96 . 1 . 1 16 16 LEU HD23 H 1 0.824 0.021 . . . . . . . 16 LEU HD2# . 52749 1 97 . 1 . 1 17 17 THR H H 1 8.133 0.005 . . . . . . . 17 THR H . 52749 1 98 . 1 . 1 17 17 THR HA H 1 4.277 0.004 . . . . . . . 17 THR HA . 52749 1 99 . 1 . 1 17 17 THR HB H 1 4.184 0.005 . . . . . . . 17 THR HB . 52749 1 100 . 1 . 1 18 18 VAL H H 1 8.009 0.002 . . . . . . . 18 VAL H . 52749 1 101 . 1 . 1 18 18 VAL HA H 1 4.092 0.030 . . . . . . . 18 VAL HA . 52749 1 102 . 1 . 1 18 18 VAL HB H 1 2.081 0.002 . . . . . . . 18 VAL HB . 52749 1 103 . 1 . 1 18 18 VAL HG11 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 104 . 1 . 1 18 18 VAL HG12 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 105 . 1 . 1 18 18 VAL HG13 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 106 . 1 . 1 18 18 VAL HG21 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 107 . 1 . 1 18 18 VAL HG22 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 108 . 1 . 1 18 18 VAL HG23 H 1 0.936 0.006 . . . . . . . 18 VAL HG# . 52749 1 109 . 1 . 1 19 19 LYS H H 1 8.335 0.003 . . . . . . . 19 LYS H . 52749 1 110 . 1 . 1 19 19 LYS HA H 1 4.191 . . . . . . . . 19 LYS HA . 52749 1 111 . 1 . 1 19 19 LYS HB2 H 1 1.646 0.001 . . . . . . . 19 LYS HB# . 52749 1 112 . 1 . 1 19 19 LYS HB3 H 1 1.646 0.001 . . . . . . . 19 LYS HB# . 52749 1 113 . 1 . 1 19 19 LYS HG2 H 1 1.212 . . . . . . . . 19 LYS HG2 . 52749 1 114 . 1 . 1 19 19 LYS HD2 H 1 1.310 . . . . . . . . 19 LYS HD2 . 52749 1 115 . 1 . 1 19 19 LYS HE2 H 1 2.948 0.005 . . . . . . . 19 LYS HE# . 52749 1 116 . 1 . 1 19 19 LYS HE3 H 1 2.948 0.005 . . . . . . . 19 LYS HE# . 52749 1 stop_ save_