################################### # 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_assignment_sample1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample1 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . 4741 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 HIS HA H 1 4.42 0.1 . 1 . . . . . . . . 4741 1 2 . 1 1 1 1 HIS HD1 H 1 8.67 0.1 . 1 . . . . . . . . 4741 1 3 . 1 1 1 1 HIS HE1 H 1 7.42 0.1 . 2 . . . . . . . . 4741 1 4 . 1 1 2 2 ALA H H 1 8.81 0.1 . 1 . . . . . . . . 4741 1 5 . 1 1 2 2 ALA HA H 1 4.41 0.1 . 1 . . . . . . . . 4741 1 6 . 1 1 2 2 ALA HB1 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 7 . 1 1 2 2 ALA HB2 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 8 . 1 1 2 2 ALA HB3 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 9 . 1 1 3 3 GLU H H 1 8.64 0.1 . 1 . . . . . . . . 4741 1 10 . 1 1 3 3 GLU HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 1 11 . 1 1 3 3 GLU HB2 H 1 2.00 0.1 . 2 . . . . . . . . 4741 1 12 . 1 1 3 3 GLU HB3 H 1 2.14 0.1 . 2 . . . . . . . . 4741 1 13 . 1 1 3 3 GLU HG2 H 1 2.51 0.1 . 2 . . . . . . . . 4741 1 14 . 1 1 4 4 GLY H H 1 8.45 0.1 . 1 . . . . . . . . 4741 1 15 . 1 1 4 4 GLY HA2 H 1 3.97 0.1 . 2 . . . . . . . . 4741 1 16 . 1 1 5 5 THR H H 1 7.98 0.1 . 1 . . . . . . . . 4741 1 17 . 1 1 5 5 THR HA H 1 4.30 0.1 . 1 . . . . . . . . 4741 1 18 . 1 1 5 5 THR HB H 1 4.11 0.1 . 1 . . . . . . . . 4741 1 19 . 1 1 5 5 THR HG21 H 1 1.11 0.1 . 1 . . . . . . . . 4741 1 20 . 1 1 5 5 THR HG22 H 1 1.11 0.1 . 1 . . . . . . . . 4741 1 21 . 1 1 5 5 THR HG23 H 1 1.11 0.1 . 1 . . . . . . . . 4741 1 22 . 1 1 6 6 PHE H H 1 8.34 0.1 . 1 . . . . . . . . 4741 1 23 . 1 1 6 6 PHE HA H 1 4.70 0.1 . 1 . . . . . . . . 4741 1 24 . 1 1 6 6 PHE HB2 H 1 3.01 0.1 . 2 . . . . . . . . 4741 1 25 . 1 1 6 6 PHE HB3 H 1 3.14 0.1 . 2 . . . . . . . . 4741 1 26 . 1 1 6 6 PHE HD1 H 1 7.21 0.1 . 3 . . . . . . . . 4741 1 27 . 1 1 6 6 PHE HE1 H 1 7.33 0.1 . 3 . . . . . . . . 4741 1 28 . 1 1 6 6 PHE HZ H 1 7.29 0.1 . 1 . . . . . . . . 4741 1 29 . 1 1 7 7 THR H H 1 8.05 0.1 . 1 . . . . . . . . 4741 1 30 . 1 1 7 7 THR HA H 1 4.31 0.1 . 1 . . . . . . . . 4741 1 31 . 1 1 7 7 THR HB H 1 4.16 0.1 . 1 . . . . . . . . 4741 1 32 . 1 1 7 7 THR HG21 H 1 1.15 0.1 . 1 . . . . . . . . 4741 1 33 . 1 1 7 7 THR HG22 H 1 1.15 0.1 . 1 . . . . . . . . 4741 1 34 . 1 1 7 7 THR HG23 H 1 1.15 0.1 . 1 . . . . . . . . 4741 1 35 . 1 1 8 8 SER H H 1 8.22 0.1 . 1 . . . . . . . . 4741 1 36 . 1 1 8 8 SER HA H 1 4.42 0.1 . 1 . . . . . . . . 4741 1 37 . 1 1 8 8 SER HB2 H 1 3.83 0.1 . 2 . . . . . . . . 4741 1 38 . 1 1 8 8 SER HB3 H 1 3.88 0.1 . 2 . . . . . . . . 4741 1 39 . 1 1 9 9 ASP H H 1 8.48 0.1 . 1 . . . . . . . . 4741 1 40 . 1 1 9 9 ASP HA H 1 4.75 0.1 . 1 . . . . . . . . 4741 1 41 . 1 1 9 9 ASP HB2 H 1 2.83 0.1 . 2 . . . . . . . . 4741 1 42 . 1 1 9 9 ASP HB3 H 1 2.91 0.1 . 2 . . . . . . . . 4741 1 43 . 1 1 10 10 VAL H H 1 8.04 0.1 . 1 . . . . . . . . 4741 1 44 . 1 1 10 10 VAL HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 1 45 . 1 1 10 10 VAL HB H 1 2.10 0.1 . 1 . . . . . . . . 4741 1 46 . 1 1 10 10 VAL HG11 H 1 0.92 0.1 . 2 . . . . . . . . 4741 1 47 . 1 1 10 10 VAL HG12 H 1 0.92 0.1 . 2 . . . . . . . . 4741 1 48 . 1 1 10 10 VAL HG13 H 1 0.92 0.1 . 2 . . . . . . . . 4741 1 49 . 1 1 11 11 SER H H 1 8.29 0.1 . 1 . . . . . . . . 4741 1 50 . 1 1 11 11 SER HA H 1 4.40 0.1 . 1 . . . . . . . . 4741 1 51 . 1 1 11 11 SER HB2 H 1 3.86 0.1 . 2 . . . . . . . . 4741 1 52 . 1 1 12 12 SER H H 1 8.21 0.1 . 1 . . . . . . . . 4741 1 53 . 1 1 12 12 SER HA H 1 4.36 0.1 . 1 . . . . . . . . 4741 1 54 . 1 1 12 12 SER HB2 H 1 3.80 0.1 . 2 . . . . . . . . 4741 1 55 . 1 1 13 13 TYR H H 1 8.04 0.1 . 1 . . . . . . . . 4741 1 56 . 1 1 13 13 TYR HA H 1 4.50 0.1 . 1 . . . . . . . . 4741 1 57 . 1 1 13 13 TYR HB2 H 1 3.01 0.1 . 2 . . . . . . . . 4741 1 58 . 1 1 13 13 TYR HD1 H 1 7.08 0.1 . 3 . . . . . . . . 4741 1 59 . 1 1 13 13 TYR HE1 H 1 6.80 0.1 . 3 . . . . . . . . 4741 1 60 . 1 1 14 14 LEU H H 1 7.97 0.1 . 1 . . . . . . . . 4741 1 61 . 1 1 14 14 LEU HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 1 62 . 1 1 14 14 LEU HB2 H 1 1.60 0.1 . 2 . . . . . . . . 4741 1 63 . 1 1 14 14 LEU HB3 H 1 1.48 0.1 . 2 . . . . . . . . 4741 1 64 . 1 1 14 14 LEU HD11 H 1 0.82 0.1 . 2 . . . . . . . . 4741 1 65 . 1 1 14 14 LEU HD12 H 1 0.82 0.1 . 2 . . . . . . . . 4741 1 66 . 1 1 14 14 LEU HD13 H 1 0.82 0.1 . 2 . . . . . . . . 4741 1 67 . 1 1 14 14 LEU HD21 H 1 0.86 0.1 . 2 . . . . . . . . 4741 1 68 . 1 1 14 14 LEU HD22 H 1 0.86 0.1 . 2 . . . . . . . . 4741 1 69 . 1 1 14 14 LEU HD23 H 1 0.86 0.1 . 2 . . . . . . . . 4741 1 70 . 1 1 15 15 GLU H H 1 8.17 0.1 . 1 . . . . . . . . 4741 1 71 . 1 1 15 15 GLU HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 1 72 . 1 1 15 15 GLU HB2 H 1 1.99 0.1 . 2 . . . . . . . . 4741 1 73 . 1 1 15 15 GLU HB3 H 1 2.09 0.1 . 2 . . . . . . . . 4741 1 74 . 1 1 15 15 GLU HG2 H 1 2.30 0.1 . 2 . . . . . . . . 4741 1 75 . 1 1 16 16 GLY H H 1 8.29 0.1 . 1 . . . . . . . . 4741 1 76 . 1 1 16 16 GLY HA2 H 1 3.95 0.1 . 2 . . . . . . . . 4741 1 77 . 1 1 17 17 GLN H H 1 8.09 0.1 . 1 . . . . . . . . 4741 1 78 . 1 1 17 17 GLN HA H 1 4.27 0.1 . 1 . . . . . . . . 4741 1 79 . 1 1 17 17 GLN HB2 H 1 2.02 0.1 . 2 . . . . . . . . 4741 1 80 . 1 1 17 17 GLN HB3 H 1 2.11 0.1 . 2 . . . . . . . . 4741 1 81 . 1 1 17 17 GLN HG2 H 1 2.45 0.1 . 2 . . . . . . . . 4741 1 82 . 1 1 17 17 GLN HG3 H 1 2.48 0.1 . 2 . . . . . . . . 4741 1 83 . 1 1 17 17 GLN HE21 H 1 7.42 0.1 . 2 . . . . . . . . 4741 1 84 . 1 1 17 17 GLN HE22 H 1 6.82 0.1 . 2 . . . . . . . . 4741 1 85 . 1 1 18 18 ALA H H 1 8.22 0.1 . 1 . . . . . . . . 4741 1 86 . 1 1 18 18 ALA HA H 1 4.22 0.1 . 1 . . . . . . . . 4741 1 87 . 1 1 18 18 ALA HB1 H 1 1.41 0.1 . 1 . . . . . . . . 4741 1 88 . 1 1 18 18 ALA HB2 H 1 1.41 0.1 . 1 . . . . . . . . 4741 1 89 . 1 1 18 18 ALA HB3 H 1 1.41 0.1 . 1 . . . . . . . . 4741 1 90 . 1 1 19 19 ALA H H 1 7.99 0.1 . 1 . . . . . . . . 4741 1 91 . 1 1 19 19 ALA HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 1 92 . 1 1 19 19 ALA HB1 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 93 . 1 1 19 19 ALA HB2 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 94 . 1 1 19 19 ALA HB3 H 1 1.40 0.1 . 1 . . . . . . . . 4741 1 95 . 1 1 20 20 LYS H H 1 7.97 0.1 . 1 . . . . . . . . 4741 1 96 . 1 1 20 20 LYS HA H 1 4.16 0.1 . 1 . . . . . . . . 4741 1 97 . 1 1 20 20 LYS HB2 H 1 1.80 0.1 . 2 . . . . . . . . 4741 1 98 . 1 1 20 20 LYS HG2 H 1 1.48 0.1 . 4 . . . . . . . . 4741 1 99 . 1 1 20 20 LYS HD2 H 1 1.61 0.1 . 4 . . . . . . . . 4741 1 100 . 1 1 20 20 LYS HE2 H 1 2.96 0.1 . 2 . . . . . . . . 4741 1 101 . 1 1 20 20 LYS HZ1 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 102 . 1 1 20 20 LYS HZ2 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 103 . 1 1 20 20 LYS HZ3 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 104 . 1 1 21 21 GLU H H 1 8.06 0.1 . 1 . . . . . . . . 4741 1 105 . 1 1 21 21 GLU HA H 1 4.23 0.1 . 1 . . . . . . . . 4741 1 106 . 1 1 21 21 GLU HB2 H 1 1.98 0.1 . 2 . . . . . . . . 4741 1 107 . 1 1 21 21 GLU HG2 H 1 2.38 0.1 . 2 . . . . . . . . 4741 1 108 . 1 1 22 22 PHE H H 1 8.10 0.1 . 1 . . . . . . . . 4741 1 109 . 1 1 22 22 PHE HA H 1 4.48 0.1 . 1 . . . . . . . . 4741 1 110 . 1 1 22 22 PHE HB2 H 1 3.02 0.1 . 2 . . . . . . . . 4741 1 111 . 1 1 22 22 PHE HB3 H 1 3.08 0.1 . 2 . . . . . . . . 4741 1 112 . 1 1 22 22 PHE HD1 H 1 7.16 0.1 . 3 . . . . . . . . 4741 1 113 . 1 1 22 22 PHE HE1 H 1 7.28 0.1 . 3 . . . . . . . . 4741 1 114 . 1 1 22 22 PHE HZ H 1 7.26 0.1 . 1 . . . . . . . . 4741 1 115 . 1 1 23 23 ILE H H 1 7.86 0.1 . 1 . . . . . . . . 4741 1 116 . 1 1 23 23 ILE HA H 1 3.86 0.1 . 1 . . . . . . . . 4741 1 117 . 1 1 23 23 ILE HB H 1 1.73 0.1 . 1 . . . . . . . . 4741 1 118 . 1 1 23 23 ILE HG12 H 1 1.14 0.1 . 2 . . . . . . . . 4741 1 119 . 1 1 23 23 ILE HG13 H 1 1.46 0.1 . 2 . . . . . . . . 4741 1 120 . 1 1 23 23 ILE HG21 H 1 0.68 0.1 . 1 . . . . . . . . 4741 1 121 . 1 1 23 23 ILE HG22 H 1 0.68 0.1 . 1 . . . . . . . . 4741 1 122 . 1 1 23 23 ILE HG23 H 1 0.68 0.1 . 1 . . . . . . . . 4741 1 123 . 1 1 23 23 ILE HD11 H 1 0.80 0.1 . 1 . . . . . . . . 4741 1 124 . 1 1 23 23 ILE HD12 H 1 0.80 0.1 . 1 . . . . . . . . 4741 1 125 . 1 1 23 23 ILE HD13 H 1 0.80 0.1 . 1 . . . . . . . . 4741 1 126 . 1 1 24 24 ALA H H 1 7.97 0.1 . 1 . . . . . . . . 4741 1 127 . 1 1 24 24 ALA HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 1 128 . 1 1 24 24 ALA HB1 H 1 1.36 0.1 . 1 . . . . . . . . 4741 1 129 . 1 1 24 24 ALA HB2 H 1 1.36 0.1 . 1 . . . . . . . . 4741 1 130 . 1 1 24 24 ALA HB3 H 1 1.36 0.1 . 1 . . . . . . . . 4741 1 131 . 1 1 25 25 TRP H H 1 7.79 0.1 . 1 . . . . . . . . 4741 1 132 . 1 1 25 25 TRP HA H 1 4.53 0.1 . 1 . . . . . . . . 4741 1 133 . 1 1 25 25 TRP HB2 H 1 3.26 0.1 . 2 . . . . . . . . 4741 1 134 . 1 1 25 25 TRP HB3 H 1 3.32 0.1 . 2 . . . . . . . . 4741 1 135 . 1 1 25 25 TRP HD1 H 1 7.19 0.1 . 1 . . . . . . . . 4741 1 136 . 1 1 25 25 TRP HE1 H 1 10.10 0.1 . 2 . . . . . . . . 4741 1 137 . 1 1 25 25 TRP HE3 H 1 7.47 0.1 . 3 . . . . . . . . 4741 1 138 . 1 1 25 25 TRP HZ2 H 1 7.09 0.1 . 3 . . . . . . . . 4741 1 139 . 1 1 25 25 TRP HZ3 H 1 7.46 0.1 . 3 . . . . . . . . 4741 1 140 . 1 1 25 25 TRP HH2 H 1 7.22 0.1 . 3 . . . . . . . . 4741 1 141 . 1 1 26 26 LEU H H 1 7.83 0.1 . 1 . . . . . . . . 4741 1 142 . 1 1 26 26 LEU HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 1 143 . 1 1 26 26 LEU HB2 H 1 1.37 0.1 . 2 . . . . . . . . 4741 1 144 . 1 1 26 26 LEU HB3 H 1 1.49 0.1 . 2 . . . . . . . . 4741 1 145 . 1 1 26 26 LEU HD11 H 1 0.77 0.1 . 2 . . . . . . . . 4741 1 146 . 1 1 26 26 LEU HD12 H 1 0.77 0.1 . 2 . . . . . . . . 4741 1 147 . 1 1 26 26 LEU HD13 H 1 0.77 0.1 . 2 . . . . . . . . 4741 1 148 . 1 1 26 26 LEU HD21 H 1 0.81 0.1 . 2 . . . . . . . . 4741 1 149 . 1 1 26 26 LEU HD22 H 1 0.81 0.1 . 2 . . . . . . . . 4741 1 150 . 1 1 26 26 LEU HD23 H 1 0.81 0.1 . 2 . . . . . . . . 4741 1 151 . 1 1 27 27 VAL H H 1 7.86 0.1 . 1 . . . . . . . . 4741 1 152 . 1 1 27 27 VAL HA H 1 3.95 0.1 . 1 . . . . . . . . 4741 1 153 . 1 1 27 27 VAL HB H 1 2.05 0.1 . 1 . . . . . . . . 4741 1 154 . 1 1 27 27 VAL HG11 H 1 0.90 0.1 . 2 . . . . . . . . 4741 1 155 . 1 1 27 27 VAL HG12 H 1 0.90 0.1 . 2 . . . . . . . . 4741 1 156 . 1 1 27 27 VAL HG13 H 1 0.90 0.1 . 2 . . . . . . . . 4741 1 157 . 1 1 27 27 VAL HG21 H 1 0.93 0.1 . 2 . . . . . . . . 4741 1 158 . 1 1 27 27 VAL HG22 H 1 0.93 0.1 . 2 . . . . . . . . 4741 1 159 . 1 1 27 27 VAL HG23 H 1 0.93 0.1 . 2 . . . . . . . . 4741 1 160 . 1 1 28 28 LYS H H 1 8.14 0.1 . 1 . . . . . . . . 4741 1 161 . 1 1 28 28 LYS HA H 1 4.23 0.1 . 1 . . . . . . . . 4741 1 162 . 1 1 28 28 LYS HB2 H 1 1.79 0.1 . 2 . . . . . . . . 4741 1 163 . 1 1 28 28 LYS HG2 H 1 1.41 0.1 . 4 . . . . . . . . 4741 1 164 . 1 1 28 28 LYS HD2 H 1 1.64 0.1 . 4 . . . . . . . . 4741 1 165 . 1 1 28 28 LYS HE2 H 1 2.95 0.1 . 2 . . . . . . . . 4741 1 166 . 1 1 28 28 LYS HZ1 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 167 . 1 1 28 28 LYS HZ2 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 168 . 1 1 28 28 LYS HZ3 H 1 7.51 0.1 . 1 . . . . . . . . 4741 1 169 . 1 1 29 29 GLY H H 1 8.24 0.1 . 1 . . . . . . . . 4741 1 170 . 1 1 29 29 GLY HA2 H 1 3.89 0.1 . 2 . . . . . . . . 4741 1 171 . 1 1 30 30 ARG H H 1 8.07 0.1 . 1 . . . . . . . . 4741 1 172 . 1 1 30 30 ARG HA H 1 4.25 0.1 . 1 . . . . . . . . 4741 1 173 . 1 1 30 30 ARG HB2 H 1 1.72 0.1 . 2 . . . . . . . . 4741 1 174 . 1 1 30 30 ARG HB3 H 1 1.85 0.1 . 2 . . . . . . . . 4741 1 175 . 1 1 30 30 ARG HG2 H 1 1.59 0.1 . 4 . . . . . . . . 4741 1 176 . 1 1 30 30 ARG HD2 H 1 3.15 0.1 . 2 . . . . . . . . 4741 1 177 . 1 1 30 30 ARG HH11 H 1 7.13 0.1 . 4 . . . . . . . . 4741 1 stop_ save_ ################################### # 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_assignment_sample2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample2 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 2 $sample_2 . 4741 2 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 HIS HA H 1 4.30 0.1 . 1 . . . . . . . . 4741 2 2 . 1 1 1 1 HIS HD1 H 1 8.67 0.1 . 1 . . . . . . . . 4741 2 3 . 1 1 1 1 HIS HE1 H 1 7.42 0.1 . 2 . . . . . . . . 4741 2 4 . 1 1 2 2 ALA H H 1 8.80 0.1 . 1 . . . . . . . . 4741 2 5 . 1 1 2 2 ALA HA H 1 4.40 0.1 . 1 . . . . . . . . 4741 2 6 . 1 1 2 2 ALA HB1 H 1 1.40 0.1 . 1 . . . . . . . . 4741 2 7 . 1 1 2 2 ALA HB2 H 1 1.40 0.1 . 1 . . . . . . . . 4741 2 8 . 1 1 2 2 ALA HB3 H 1 1.40 0.1 . 1 . . . . . . . . 4741 2 9 . 1 1 3 3 GLU H H 1 8.61 0.1 . 1 . . . . . . . . 4741 2 10 . 1 1 3 3 GLU HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 2 11 . 1 1 3 3 GLU HB2 H 1 2.00 0.1 . 2 . . . . . . . . 4741 2 12 . 1 1 3 3 GLU HB3 H 1 2.14 0.1 . 2 . . . . . . . . 4741 2 13 . 1 1 3 3 GLU HG2 H 1 2.51 0.1 . 2 . . . . . . . . 4741 2 14 . 1 1 4 4 GLY H H 1 8.43 0.1 . 1 . . . . . . . . 4741 2 15 . 1 1 4 4 GLY HA2 H 1 3.97 0.1 . 2 . . . . . . . . 4741 2 16 . 1 1 5 5 THR H H 1 7.96 0.1 . 1 . . . . . . . . 4741 2 17 . 1 1 5 5 THR HA H 1 4.30 0.1 . 1 . . . . . . . . 4741 2 18 . 1 1 5 5 THR HB H 1 4.12 0.1 . 1 . . . . . . . . 4741 2 19 . 1 1 5 5 THR HG21 H 1 1.11 0.1 . 1 . . . . . . . . 4741 2 20 . 1 1 5 5 THR HG22 H 1 1.11 0.1 . 1 . . . . . . . . 4741 2 21 . 1 1 5 5 THR HG23 H 1 1.11 0.1 . 1 . . . . . . . . 4741 2 22 . 1 1 6 6 PHE H H 1 8.33 0.1 . 1 . . . . . . . . 4741 2 23 . 1 1 6 6 PHE HA H 1 4.67 0.1 . 1 . . . . . . . . 4741 2 24 . 1 1 6 6 PHE HB2 H 1 3.01 0.1 . 2 . . . . . . . . 4741 2 25 . 1 1 6 6 PHE HB3 H 1 3.13 0.1 . 2 . . . . . . . . 4741 2 26 . 1 1 7 7 THR H H 1 8.01 0.1 . 1 . . . . . . . . 4741 2 27 . 1 1 7 7 THR HA H 1 4.27 0.1 . 1 . . . . . . . . 4741 2 28 . 1 1 7 7 THR HB H 1 4.16 0.1 . 1 . . . . . . . . 4741 2 29 . 1 1 7 7 THR HG21 H 1 1.14 0.1 . 1 . . . . . . . . 4741 2 30 . 1 1 7 7 THR HG22 H 1 1.14 0.1 . 1 . . . . . . . . 4741 2 31 . 1 1 7 7 THR HG23 H 1 1.14 0.1 . 1 . . . . . . . . 4741 2 32 . 1 1 8 8 SER H H 1 8.18 0.1 . 1 . . . . . . . . 4741 2 33 . 1 1 8 8 SER HA H 1 4.41 0.1 . 1 . . . . . . . . 4741 2 34 . 1 1 8 8 SER HB2 H 1 3.89 0.1 . 2 . . . . . . . . 4741 2 35 . 1 1 8 8 SER HB3 H 1 3.83 0.1 . 2 . . . . . . . . 4741 2 36 . 1 1 9 9 ASP H H 1 8.43 0.1 . 1 . . . . . . . . 4741 2 37 . 1 1 9 9 ASP HA H 1 4.73 0.1 . 1 . . . . . . . . 4741 2 38 . 1 1 9 9 ASP HB2 H 1 2.86 0.1 . 2 . . . . . . . . 4741 2 39 . 1 1 10 10 VAL H H 1 8.01 0.1 . 1 . . . . . . . . 4741 2 40 . 1 1 10 10 VAL HA H 1 4.05 0.1 . 1 . . . . . . . . 4741 2 41 . 1 1 10 10 VAL HB H 1 2.08 0.1 . 1 . . . . . . . . 4741 2 42 . 1 1 10 10 VAL HG11 H 1 0.90 0.1 . 2 . . . . . . . . 4741 2 43 . 1 1 10 10 VAL HG12 H 1 0.90 0.1 . 2 . . . . . . . . 4741 2 44 . 1 1 10 10 VAL HG13 H 1 0.90 0.1 . 2 . . . . . . . . 4741 2 45 . 1 1 11 11 SER H H 1 8.22 0.1 . 1 . . . . . . . . 4741 2 46 . 1 1 11 11 SER HA H 1 4.34 0.1 . 1 . . . . . . . . 4741 2 47 . 1 1 11 11 SER HB2 H 1 3.91 0.1 . 2 . . . . . . . . 4741 2 48 . 1 1 12 12 SER H H 1 8.17 0.1 . 1 . . . . . . . . 4741 2 49 . 1 1 12 12 SER HA H 1 4.31 0.1 . 1 . . . . . . . . 4741 2 50 . 1 1 12 12 SER HB2 H 1 3.83 0.1 . 2 . . . . . . . . 4741 2 51 . 1 1 13 13 TYR H H 1 7.98 0.1 . 1 . . . . . . . . 4741 2 52 . 1 1 13 13 TYR HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 2 53 . 1 1 13 13 TYR HB2 H 1 3.02 0.1 . 2 . . . . . . . . 4741 2 54 . 1 1 13 13 TYR HD1 H 1 7.05 0.1 . 3 . . . . . . . . 4741 2 55 . 1 1 13 13 TYR HE1 H 1 6.77 0.1 . 3 . . . . . . . . 4741 2 56 . 1 1 14 14 LEU H H 1 7.98 0.1 . 1 . . . . . . . . 4741 2 57 . 1 1 14 14 LEU HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 2 58 . 1 1 14 14 LEU HB2 H 1 1.66 0.1 . 2 . . . . . . . . 4741 2 59 . 1 1 14 14 LEU HB3 H 1 1.46 0.1 . 2 . . . . . . . . 4741 2 60 . 1 1 14 14 LEU HD11 H 1 0.83 0.1 . 2 . . . . . . . . 4741 2 61 . 1 1 14 14 LEU HD12 H 1 0.83 0.1 . 2 . . . . . . . . 4741 2 62 . 1 1 14 14 LEU HD13 H 1 0.83 0.1 . 2 . . . . . . . . 4741 2 63 . 1 1 14 14 LEU HD21 H 1 0.81 0.1 . 2 . . . . . . . . 4741 2 64 . 1 1 14 14 LEU HD22 H 1 0.81 0.1 . 2 . . . . . . . . 4741 2 65 . 1 1 14 14 LEU HD23 H 1 0.81 0.1 . 2 . . . . . . . . 4741 2 66 . 1 1 15 15 GLU H H 1 8.05 0.1 . 1 . . . . . . . . 4741 2 67 . 1 1 15 15 GLU HA H 1 4.22 0.1 . 1 . . . . . . . . 4741 2 68 . 1 1 15 15 GLU HB2 H 1 2.03 0.1 . 2 . . . . . . . . 4741 2 69 . 1 1 15 15 GLU HG2 H 1 2.48 0.1 . 2 . . . . . . . . 4741 2 70 . 1 1 15 15 GLU HG3 H 1 2.41 0.1 . 2 . . . . . . . . 4741 2 71 . 1 1 16 16 GLY H H 1 8.21 0.1 . 1 . . . . . . . . 4741 2 72 . 1 1 16 16 GLY HA2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 2 73 . 1 1 17 17 GLN H H 1 8.20 0.1 . 1 . . . . . . . . 4741 2 74 . 1 1 17 17 GLN HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 2 75 . 1 1 17 17 GLN HB2 H 1 2.01 0.1 . 2 . . . . . . . . 4741 2 76 . 1 1 17 17 GLN HG2 H 1 2.30 0.1 . 2 . . . . . . . . 4741 2 77 . 1 1 17 17 GLN HG3 H 1 2.25 0.1 . 2 . . . . . . . . 4741 2 78 . 1 1 17 17 GLN HE21 H 1 7.36 0.1 . 2 . . . . . . . . 4741 2 79 . 1 1 17 17 GLN HE22 H 1 6.82 0.1 . 2 . . . . . . . . 4741 2 80 . 1 1 18 18 ALA H H 1 8.21 0.1 . 1 . . . . . . . . 4741 2 81 . 1 1 18 18 ALA HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 2 82 . 1 1 18 18 ALA HB1 H 1 1.45 0.1 . 1 . . . . . . . . 4741 2 83 . 1 1 18 18 ALA HB2 H 1 1.45 0.1 . 1 . . . . . . . . 4741 2 84 . 1 1 18 18 ALA HB3 H 1 1.45 0.1 . 1 . . . . . . . . 4741 2 85 . 1 1 19 19 ALA H H 1 7.93 0.1 . 1 . . . . . . . . 4741 2 86 . 1 1 19 19 ALA HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 2 87 . 1 1 19 19 ALA HB1 H 1 1.39 0.1 . 1 . . . . . . . . 4741 2 88 . 1 1 19 19 ALA HB2 H 1 1.39 0.1 . 1 . . . . . . . . 4741 2 89 . 1 1 19 19 ALA HB3 H 1 1.39 0.1 . 1 . . . . . . . . 4741 2 90 . 1 1 20 20 LYS H H 1 7.83 0.1 . 1 . . . . . . . . 4741 2 91 . 1 1 20 20 LYS HA H 1 4.06 0.1 . 1 . . . . . . . . 4741 2 92 . 1 1 20 20 LYS HB2 H 1 1.85 0.1 . 2 . . . . . . . . 4741 2 93 . 1 1 20 20 LYS HG2 H 1 1.39 0.1 . 4 . . . . . . . . 4741 2 94 . 1 1 20 20 LYS HG3 H 1 1.53 0.1 . 4 . . . . . . . . 4741 2 95 . 1 1 20 20 LYS HD2 H 1 1.66 0.1 . 4 . . . . . . . . 4741 2 96 . 1 1 20 20 LYS HE2 H 1 2.95 0.1 . 2 . . . . . . . . 4741 2 97 . 1 1 20 20 LYS HZ1 H 1 7.53 0.1 . 1 . . . . . . . . 4741 2 98 . 1 1 20 20 LYS HZ2 H 1 7.53 0.1 . 1 . . . . . . . . 4741 2 99 . 1 1 20 20 LYS HZ3 H 1 7.53 0.1 . 1 . . . . . . . . 4741 2 100 . 1 1 21 21 GLU H H 1 8.06 0.1 . 1 . . . . . . . . 4741 2 101 . 1 1 21 21 GLU HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 2 102 . 1 1 21 21 GLU HB2 H 1 2.11 0.1 . 2 . . . . . . . . 4741 2 103 . 1 1 21 21 GLU HG2 H 1 2.43 0.1 . 2 . . . . . . . . 4741 2 104 . 1 1 21 21 GLU HG3 H 1 2.52 0.1 . 2 . . . . . . . . 4741 2 105 . 1 1 22 22 PHE H H 1 8.14 0.1 . 1 . . . . . . . . 4741 2 106 . 1 1 22 22 PHE HA H 1 4.22 0.1 . 1 . . . . . . . . 4741 2 107 . 1 1 22 22 PHE HB2 H 1 2.93 0.1 . 2 . . . . . . . . 4741 2 108 . 1 1 22 22 PHE HB3 H 1 3.05 0.1 . 2 . . . . . . . . 4741 2 109 . 1 1 23 23 ILE H H 1 7.97 0.1 . 1 . . . . . . . . 4741 2 110 . 1 1 23 23 ILE HA H 1 3.66 0.1 . 1 . . . . . . . . 4741 2 111 . 1 1 23 23 ILE HB H 1 1.82 0.1 . 1 . . . . . . . . 4741 2 112 . 1 1 23 23 ILE HG12 H 1 1.20 0.1 . 2 . . . . . . . . 4741 2 113 . 1 1 23 23 ILE HG13 H 1 1.58 0.1 . 2 . . . . . . . . 4741 2 114 . 1 1 23 23 ILE HG21 H 1 0.77 0.1 . 1 . . . . . . . . 4741 2 115 . 1 1 23 23 ILE HG22 H 1 0.77 0.1 . 1 . . . . . . . . 4741 2 116 . 1 1 23 23 ILE HG23 H 1 0.77 0.1 . 1 . . . . . . . . 4741 2 117 . 1 1 23 23 ILE HD11 H 1 0.80 0.1 . 1 . . . . . . . . 4741 2 118 . 1 1 23 23 ILE HD12 H 1 0.80 0.1 . 1 . . . . . . . . 4741 2 119 . 1 1 23 23 ILE HD13 H 1 0.80 0.1 . 1 . . . . . . . . 4741 2 120 . 1 1 24 24 ALA H H 1 7.81 0.1 . 1 . . . . . . . . 4741 2 121 . 1 1 24 24 ALA HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 2 122 . 1 1 24 24 ALA HB1 H 1 1.41 0.1 . 1 . . . . . . . . 4741 2 123 . 1 1 24 24 ALA HB2 H 1 1.41 0.1 . 1 . . . . . . . . 4741 2 124 . 1 1 24 24 ALA HB3 H 1 1.41 0.1 . 1 . . . . . . . . 4741 2 125 . 1 1 25 25 TRP H H 1 7.84 0.1 . 1 . . . . . . . . 4741 2 126 . 1 1 25 25 TRP HA H 1 4.30 0.1 . 1 . . . . . . . . 4741 2 127 . 1 1 25 25 TRP HB2 H 1 3.24 0.1 . 2 . . . . . . . . 4741 2 128 . 1 1 25 25 TRP HB3 H 1 3.39 0.1 . 2 . . . . . . . . 4741 2 129 . 1 1 25 25 TRP HE1 H 1 9.96 0.1 . 4 . . . . . . . . 4741 2 130 . 1 1 25 25 TRP HE3 H 1 7.07 0.1 . 4 . . . . . . . . 4741 2 131 . 1 1 26 26 LEU H H 1 7.98 0.1 . 1 . . . . . . . . 4741 2 132 . 1 1 26 26 LEU HA H 1 3.78 0.1 . 1 . . . . . . . . 4741 2 133 . 1 1 26 26 LEU HB2 H 1 1.37 0.1 . 2 . . . . . . . . 4741 2 134 . 1 1 26 26 LEU HB3 H 1 1.53 0.1 . 2 . . . . . . . . 4741 2 135 . 1 1 26 26 LEU HD11 H 1 0.71 0.1 . 2 . . . . . . . . 4741 2 136 . 1 1 26 26 LEU HD12 H 1 0.71 0.1 . 2 . . . . . . . . 4741 2 137 . 1 1 26 26 LEU HD13 H 1 0.71 0.1 . 2 . . . . . . . . 4741 2 138 . 1 1 27 27 VAL H H 1 7.91 0.1 . 1 . . . . . . . . 4741 2 139 . 1 1 27 27 VAL HA H 1 3.85 0.1 . 1 . . . . . . . . 4741 2 140 . 1 1 27 27 VAL HB H 1 2.08 0.1 . 1 . . . . . . . . 4741 2 141 . 1 1 27 27 VAL HG11 H 1 0.88 0.1 . 2 . . . . . . . . 4741 2 142 . 1 1 27 27 VAL HG12 H 1 0.88 0.1 . 2 . . . . . . . . 4741 2 143 . 1 1 27 27 VAL HG13 H 1 0.88 0.1 . 2 . . . . . . . . 4741 2 144 . 1 1 27 27 VAL HG21 H 1 0.93 0.1 . 2 . . . . . . . . 4741 2 145 . 1 1 27 27 VAL HG22 H 1 0.93 0.1 . 2 . . . . . . . . 4741 2 146 . 1 1 27 27 VAL HG23 H 1 0.93 0.1 . 2 . . . . . . . . 4741 2 147 . 1 1 28 28 LYS H H 1 7.96 0.1 . 1 . . . . . . . . 4741 2 148 . 1 1 28 28 LYS HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 2 149 . 1 1 28 28 LYS HB2 H 1 1.80 0.1 . 2 . . . . . . . . 4741 2 150 . 1 1 28 28 LYS HG2 H 1 1.41 0.1 . 4 . . . . . . . . 4741 2 151 . 1 1 28 28 LYS HG3 H 1 1.51 0.1 . 4 . . . . . . . . 4741 2 152 . 1 1 28 28 LYS HD2 H 1 1.63 0.1 . 4 . . . . . . . . 4741 2 153 . 1 1 28 28 LYS HE2 H 1 2.93 0.1 . 2 . . . . . . . . 4741 2 154 . 1 1 28 28 LYS HZ1 H 1 7.47 0.1 . 1 . . . . . . . . 4741 2 155 . 1 1 28 28 LYS HZ2 H 1 7.47 0.1 . 1 . . . . . . . . 4741 2 156 . 1 1 28 28 LYS HZ3 H 1 7.47 0.1 . 1 . . . . . . . . 4741 2 157 . 1 1 29 29 GLY H H 1 8.06 0.1 . 1 . . . . . . . . 4741 2 158 . 1 1 29 29 GLY HA2 H 1 3.80 0.1 . 2 . . . . . . . . 4741 2 159 . 1 1 30 30 ARG H H 1 7.89 0.1 . 1 . . . . . . . . 4741 2 160 . 1 1 30 30 ARG HA H 1 4.16 0.1 . 1 . . . . . . . . 4741 2 161 . 1 1 30 30 ARG HB2 H 1 1.66 0.1 . 2 . . . . . . . . 4741 2 162 . 1 1 30 30 ARG HB3 H 1 1.79 0.1 . 2 . . . . . . . . 4741 2 163 . 1 1 30 30 ARG HG2 H 1 1.53 0.1 . 4 . . . . . . . . 4741 2 164 . 1 1 30 30 ARG HD2 H 1 3.08 0.1 . 2 . . . . . . . . 4741 2 165 . 1 1 30 30 ARG HH11 H 1 7.10 0.1 . 4 . . . . . . . . 4741 2 stop_ save_ ################################### # 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_assignment_sample3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample3 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 3 $sample_3 . 4741 3 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 HIS HA H 1 4.32 0.1 . 1 . . . . . . . . 4741 3 2 . 1 1 1 1 HIS HD1 H 1 8.66 0.1 . 1 . . . . . . . . 4741 3 3 . 1 1 1 1 HIS HE1 H 1 7.41 0.1 . 2 . . . . . . . . 4741 3 4 . 1 1 2 2 ALA H H 1 8.79 0.1 . 1 . . . . . . . . 4741 3 5 . 1 1 2 2 ALA HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 3 6 . 1 1 2 2 ALA HB1 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 7 . 1 1 2 2 ALA HB2 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 8 . 1 1 2 2 ALA HB3 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 9 . 1 1 3 3 GLU H H 1 8.58 0.1 . 1 . . . . . . . . 4741 3 10 . 1 1 3 3 GLU HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 3 11 . 1 1 3 3 GLU HB2 H 1 1.98 0.1 . 2 . . . . . . . . 4741 3 12 . 1 1 3 3 GLU HB3 H 1 2.13 0.1 . 2 . . . . . . . . 4741 3 13 . 1 1 3 3 GLU HG2 H 1 2.50 0.1 . 2 . . . . . . . . 4741 3 14 . 1 1 4 4 GLY H H 1 8.40 0.1 . 1 . . . . . . . . 4741 3 15 . 1 1 4 4 GLY HA2 H 1 3.96 0.1 . 2 . . . . . . . . 4741 3 16 . 1 1 5 5 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 3 17 . 1 1 5 5 THR HA H 1 4.29 0.1 . 1 . . . . . . . . 4741 3 18 . 1 1 5 5 THR HB H 1 4.12 0.1 . 1 . . . . . . . . 4741 3 19 . 1 1 5 5 THR HG21 H 1 1.09 0.1 . 1 . . . . . . . . 4741 3 20 . 1 1 5 5 THR HG22 H 1 1.09 0.1 . 1 . . . . . . . . 4741 3 21 . 1 1 5 5 THR HG23 H 1 1.09 0.1 . 1 . . . . . . . . 4741 3 22 . 1 1 6 6 PHE H H 1 8.30 0.1 . 1 . . . . . . . . 4741 3 23 . 1 1 6 6 PHE HA H 1 4.64 0.1 . 1 . . . . . . . . 4741 3 24 . 1 1 6 6 PHE HB2 H 1 3.01 0.1 . 2 . . . . . . . . 4741 3 25 . 1 1 6 6 PHE HB3 H 1 3.11 0.1 . 2 . . . . . . . . 4741 3 26 . 1 1 7 7 THR H H 1 7.96 0.1 . 1 . . . . . . . . 4741 3 27 . 1 1 7 7 THR HA H 1 4.23 0.1 . 1 . . . . . . . . 4741 3 28 . 1 1 7 7 THR HB H 1 4.14 0.1 . 1 . . . . . . . . 4741 3 29 . 1 1 7 7 THR HG21 H 1 1.14 0.1 . 1 . . . . . . . . 4741 3 30 . 1 1 7 7 THR HG22 H 1 1.14 0.1 . 1 . . . . . . . . 4741 3 31 . 1 1 7 7 THR HG23 H 1 1.14 0.1 . 1 . . . . . . . . 4741 3 32 . 1 1 8 8 SER H H 1 8.14 0.1 . 1 . . . . . . . . 4741 3 33 . 1 1 8 8 SER HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 3 34 . 1 1 8 8 SER HB2 H 1 3.89 0.1 . 2 . . . . . . . . 4741 3 35 . 1 1 8 8 SER HB3 H 1 3.82 0.1 . 2 . . . . . . . . 4741 3 36 . 1 1 9 9 ASP H H 1 8.40 0.1 . 1 . . . . . . . . 4741 3 37 . 1 1 9 9 ASP HA H 1 4.70 0.1 . 1 . . . . . . . . 4741 3 38 . 1 1 9 9 ASP HB2 H 1 2.87 0.1 . 2 . . . . . . . . 4741 3 39 . 1 1 10 10 VAL H H 1 7.99 0.1 . 1 . . . . . . . . 4741 3 40 . 1 1 10 10 VAL HA H 1 3.99 0.1 . 1 . . . . . . . . 4741 3 41 . 1 1 10 10 VAL HB H 1 2.06 0.1 . 1 . . . . . . . . 4741 3 42 . 1 1 10 10 VAL HG11 H 1 0.88 0.1 . 2 . . . . . . . . 4741 3 43 . 1 1 10 10 VAL HG12 H 1 0.88 0.1 . 2 . . . . . . . . 4741 3 44 . 1 1 10 10 VAL HG13 H 1 0.88 0.1 . 2 . . . . . . . . 4741 3 45 . 1 1 11 11 SER H H 1 8.15 0.1 . 1 . . . . . . . . 4741 3 46 . 1 1 11 11 SER HA H 1 4.28 0.1 . 1 . . . . . . . . 4741 3 47 . 1 1 11 11 SER HB2 H 1 3.85 0.1 . 2 . . . . . . . . 4741 3 48 . 1 1 12 12 SER H H 1 8.12 0.1 . 1 . . . . . . . . 4741 3 49 . 1 1 12 12 SER HA H 1 4.27 0.1 . 1 . . . . . . . . 4741 3 50 . 1 1 12 12 SER HB2 H 1 3.92 0.1 . 2 . . . . . . . . 4741 3 51 . 1 1 12 12 SER HB3 H 1 3.82 0.1 . 2 . . . . . . . . 4741 3 52 . 1 1 13 13 TYR H H 1 7.93 0.1 . 1 . . . . . . . . 4741 3 53 . 1 1 13 13 TYR HA H 1 4.40 0.1 . 1 . . . . . . . . 4741 3 54 . 1 1 13 13 TYR HB2 H 1 3.03 0.1 . 2 . . . . . . . . 4741 3 55 . 1 1 13 13 TYR HD1 H 1 7.04 0.1 . 3 . . . . . . . . 4741 3 56 . 1 1 13 13 TYR HE1 H 1 6.75 0.1 . 3 . . . . . . . . 4741 3 57 . 1 1 14 14 LEU H H 1 7.99 0.1 . 1 . . . . . . . . 4741 3 58 . 1 1 14 14 LEU HA H 1 4.06 0.1 . 1 . . . . . . . . 4741 3 59 . 1 1 14 14 LEU HB2 H 1 1.69 0.1 . 2 . . . . . . . . 4741 3 60 . 1 1 14 14 LEU HB3 H 1 1.45 0.1 . 2 . . . . . . . . 4741 3 61 . 1 1 14 14 LEU HD11 H 1 0.81 0.1 . 2 . . . . . . . . 4741 3 62 . 1 1 14 14 LEU HD12 H 1 0.81 0.1 . 2 . . . . . . . . 4741 3 63 . 1 1 14 14 LEU HD13 H 1 0.81 0.1 . 2 . . . . . . . . 4741 3 64 . 1 1 15 15 GLU H H 1 8.04 0.1 . 1 . . . . . . . . 4741 3 65 . 1 1 15 15 GLU HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 3 66 . 1 1 15 15 GLU HB2 H 1 2.20 0.1 . 2 . . . . . . . . 4741 3 67 . 1 1 15 15 GLU HG2 H 1 2.47 0.1 . 2 . . . . . . . . 4741 3 68 . 1 1 15 15 GLU HG3 H 1 2.58 0.1 . 2 . . . . . . . . 4741 3 69 . 1 1 16 16 GLY H H 1 8.13 0.1 . 1 . . . . . . . . 4741 3 70 . 1 1 16 16 GLY HA2 H 1 3.88 0.1 . 2 . . . . . . . . 4741 3 71 . 1 1 17 17 GLN H H 1 8.17 0.1 . 1 . . . . . . . . 4741 3 72 . 1 1 17 17 GLN HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 3 73 . 1 1 17 17 GLN HB2 H 1 2.03 0.1 . 2 . . . . . . . . 4741 3 74 . 1 1 17 17 GLN HG2 H 1 2.24 0.1 . 2 . . . . . . . . 4741 3 75 . 1 1 18 18 ALA H H 1 8.20 0.1 . 1 . . . . . . . . 4741 3 76 . 1 1 18 18 ALA HA H 1 4.16 0.1 . 1 . . . . . . . . 4741 3 77 . 1 1 18 18 ALA HB1 H 1 1.46 0.1 . 1 . . . . . . . . 4741 3 78 . 1 1 18 18 ALA HB2 H 1 1.46 0.1 . 1 . . . . . . . . 4741 3 79 . 1 1 18 18 ALA HB3 H 1 1.46 0.1 . 1 . . . . . . . . 4741 3 80 . 1 1 19 19 ALA H H 1 7.90 0.1 . 1 . . . . . . . . 4741 3 81 . 1 1 19 19 ALA HA H 1 4.05 0.1 . 1 . . . . . . . . 4741 3 82 . 1 1 19 19 ALA HB1 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 83 . 1 1 19 19 ALA HB2 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 84 . 1 1 19 19 ALA HB3 H 1 1.39 0.1 . 1 . . . . . . . . 4741 3 85 . 1 1 20 20 LYS H H 1 7.75 0.1 . 1 . . . . . . . . 4741 3 86 . 1 1 20 20 LYS HA H 1 3.98 0.1 . 1 . . . . . . . . 4741 3 87 . 1 1 20 20 LYS HB2 H 1 1.88 0.1 . 2 . . . . . . . . 4741 3 88 . 1 1 20 20 LYS HG2 H 1 1.39 0.1 . 4 . . . . . . . . 4741 3 89 . 1 1 20 20 LYS HG3 H 1 1.56 0.1 . 4 . . . . . . . . 4741 3 90 . 1 1 20 20 LYS HD2 H 1 1.65 0.1 . 4 . . . . . . . . 4741 3 91 . 1 1 20 20 LYS HE2 H 1 2.93 0.1 . 2 . . . . . . . . 4741 3 92 . 1 1 20 20 LYS HZ1 H 1 7.53 0.1 . 1 . . . . . . . . 4741 3 93 . 1 1 20 20 LYS HZ2 H 1 7.53 0.1 . 1 . . . . . . . . 4741 3 94 . 1 1 20 20 LYS HZ3 H 1 7.53 0.1 . 1 . . . . . . . . 4741 3 95 . 1 1 21 21 GLU H H 1 8.03 0.1 . 1 . . . . . . . . 4741 3 96 . 1 1 21 21 GLU HA H 1 4.16 0.1 . 1 . . . . . . . . 4741 3 97 . 1 1 21 21 GLU HB2 H 1 2.06 0.1 . 2 . . . . . . . . 4741 3 98 . 1 1 21 21 GLU HG2 H 1 2.48 0.1 . 2 . . . . . . . . 4741 3 99 . 1 1 21 21 GLU HG3 H 1 2.38 0.1 . 2 . . . . . . . . 4741 3 100 . 1 1 22 22 PHE H H 1 8.17 0.1 . 1 . . . . . . . . 4741 3 101 . 1 1 22 22 PHE HA H 1 4.09 0.1 . 1 . . . . . . . . 4741 3 102 . 1 1 22 22 PHE HB2 H 1 2.89 0.1 . 2 . . . . . . . . 4741 3 103 . 1 1 22 22 PHE HB3 H 1 3.04 0.1 . 2 . . . . . . . . 4741 3 104 . 1 1 23 23 ILE H H 1 8.06 0.1 . 1 . . . . . . . . 4741 3 105 . 1 1 23 23 ILE HA H 1 3.56 0.1 . 1 . . . . . . . . 4741 3 106 . 1 1 23 23 ILE HB H 1 1.86 0.1 . 1 . . . . . . . . 4741 3 107 . 1 1 23 23 ILE HG12 H 1 1.24 0.1 . 2 . . . . . . . . 4741 3 108 . 1 1 23 23 ILE HG13 H 1 1.45 0.1 . 2 . . . . . . . . 4741 3 109 . 1 1 23 23 ILE HG21 H 1 0.81 0.1 . 1 . . . . . . . . 4741 3 110 . 1 1 23 23 ILE HG22 H 1 0.81 0.1 . 1 . . . . . . . . 4741 3 111 . 1 1 23 23 ILE HG23 H 1 0.81 0.1 . 1 . . . . . . . . 4741 3 112 . 1 1 24 24 ALA H H 1 7.74 0.1 . 1 . . . . . . . . 4741 3 113 . 1 1 24 24 ALA HA H 1 4.03 0.1 . 1 . . . . . . . . 4741 3 114 . 1 1 24 24 ALA HB1 H 1 1.43 0.1 . 1 . . . . . . . . 4741 3 115 . 1 1 24 24 ALA HB2 H 1 1.43 0.1 . 1 . . . . . . . . 4741 3 116 . 1 1 24 24 ALA HB3 H 1 1.43 0.1 . 1 . . . . . . . . 4741 3 117 . 1 1 25 25 TRP H H 1 7.89 0.1 . 1 . . . . . . . . 4741 3 118 . 1 1 25 25 TRP HA H 1 4.17 0.1 . 1 . . . . . . . . 4741 3 119 . 1 1 25 25 TRP HB2 H 1 3.21 0.1 . 2 . . . . . . . . 4741 3 120 . 1 1 25 25 TRP HB3 H 1 3.41 0.1 . 2 . . . . . . . . 4741 3 121 . 1 1 25 25 TRP HE1 H 1 9.84 0.1 . 2 . . . . . . . . 4741 3 122 . 1 1 25 25 TRP HE3 H 1 7.00 0.1 . 3 . . . . . . . . 4741 3 123 . 1 1 26 26 LEU H H 1 8.10 0.1 . 1 . . . . . . . . 4741 3 124 . 1 1 26 26 LEU HA H 1 3.60 0.1 . 1 . . . . . . . . 4741 3 125 . 1 1 26 26 LEU HB2 H 1 1.35 0.1 . 2 . . . . . . . . 4741 3 126 . 1 1 26 26 LEU HB3 H 1 1.54 0.1 . 2 . . . . . . . . 4741 3 127 . 1 1 26 26 LEU HD11 H 1 0.65 0.1 . 2 . . . . . . . . 4741 3 128 . 1 1 26 26 LEU HD12 H 1 0.65 0.1 . 2 . . . . . . . . 4741 3 129 . 1 1 26 26 LEU HD13 H 1 0.65 0.1 . 2 . . . . . . . . 4741 3 130 . 1 1 26 26 LEU HD21 H 1 0.68 0.1 . 2 . . . . . . . . 4741 3 131 . 1 1 26 26 LEU HD22 H 1 0.68 0.1 . 2 . . . . . . . . 4741 3 132 . 1 1 26 26 LEU HD23 H 1 0.68 0.1 . 2 . . . . . . . . 4741 3 133 . 1 1 27 27 VAL H H 1 8.00 0.1 . 1 . . . . . . . . 4741 3 134 . 1 1 27 27 VAL HA H 1 3.75 0.1 . 1 . . . . . . . . 4741 3 135 . 1 1 27 27 VAL HB H 1 2.08 0.1 . 1 . . . . . . . . 4741 3 136 . 1 1 27 27 VAL HG11 H 1 0.86 0.1 . 2 . . . . . . . . 4741 3 137 . 1 1 27 27 VAL HG12 H 1 0.86 0.1 . 2 . . . . . . . . 4741 3 138 . 1 1 27 27 VAL HG13 H 1 0.86 0.1 . 2 . . . . . . . . 4741 3 139 . 1 1 27 27 VAL HG21 H 1 0.93 0.1 . 2 . . . . . . . . 4741 3 140 . 1 1 27 27 VAL HG22 H 1 0.93 0.1 . 2 . . . . . . . . 4741 3 141 . 1 1 27 27 VAL HG23 H 1 0.93 0.1 . 2 . . . . . . . . 4741 3 142 . 1 1 28 28 LYS H H 1 7.80 0.1 . 1 . . . . . . . . 4741 3 143 . 1 1 28 28 LYS HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 3 144 . 1 1 28 28 LYS HB2 H 1 1.79 0.1 . 2 . . . . . . . . 4741 3 145 . 1 1 28 28 LYS HG2 H 1 1.37 0.1 . 4 . . . . . . . . 4741 3 146 . 1 1 28 28 LYS HG3 H 1 1.41 0.1 . 4 . . . . . . . . 4741 3 147 . 1 1 28 28 LYS HD2 H 1 1.61 0.1 . 4 . . . . . . . . 4741 3 148 . 1 1 28 28 LYS HE2 H 1 2.91 0.1 . 2 . . . . . . . . 4741 3 149 . 1 1 28 28 LYS HZ1 H 1 7.47 0.1 . 1 . . . . . . . . 4741 3 150 . 1 1 28 28 LYS HZ2 H 1 7.47 0.1 . 1 . . . . . . . . 4741 3 151 . 1 1 28 28 LYS HZ3 H 1 7.47 0.1 . 1 . . . . . . . . 4741 3 152 . 1 1 29 29 GLY H H 1 7.94 0.1 . 1 . . . . . . . . 4741 3 153 . 1 1 29 29 GLY HA2 H 1 3.69 0.1 . 2 . . . . . . . . 4741 3 154 . 1 1 29 29 GLY HA3 H 1 3.79 0.1 . 1 . . . . . . . . 4741 3 155 . 1 1 30 30 ARG H H 1 7.77 0.1 . 1 . . . . . . . . 4741 3 156 . 1 1 30 30 ARG HA H 1 4.09 0.1 . 1 . . . . . . . . 4741 3 157 . 1 1 30 30 ARG HB2 H 1 1.62 0.1 . 2 . . . . . . . . 4741 3 158 . 1 1 30 30 ARG HB3 H 1 1.75 0.1 . 2 . . . . . . . . 4741 3 159 . 1 1 30 30 ARG HG2 H 1 1.48 0.1 . 4 . . . . . . . . 4741 3 160 . 1 1 30 30 ARG HD2 H 1 3.02 0.1 . 2 . . . . . . . . 4741 3 161 . 1 1 30 30 ARG HH11 H 1 7.08 0.1 . 4 . . . . . . . . 4741 3 stop_ save_ ################################### # 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_assignment_sample4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample4 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 4 $sample_4 . 4741 4 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 HIS HA H 1 4.32 0.1 . 1 . . . . . . . . 4741 4 2 . 1 1 1 1 HIS HD1 H 1 8.68 0.1 . 1 . . . . . . . . 4741 4 3 . 1 1 1 1 HIS HE1 H 1 7.44 0.1 . 2 . . . . . . . . 4741 4 4 . 1 1 2 2 ALA H H 1 8.80 0.1 . 1 . . . . . . . . 4741 4 5 . 1 1 2 2 ALA HA H 1 4.41 0.1 . 1 . . . . . . . . 4741 4 6 . 1 1 2 2 ALA HB1 H 1 1.41 0.1 . 1 . . . . . . . . 4741 4 7 . 1 1 2 2 ALA HB2 H 1 1.41 0.1 . 1 . . . . . . . . 4741 4 8 . 1 1 2 2 ALA HB3 H 1 1.41 0.1 . 1 . . . . . . . . 4741 4 9 . 1 1 3 3 GLU H H 1 8.58 0.1 . 1 . . . . . . . . 4741 4 10 . 1 1 3 3 GLU HA H 1 4.47 0.1 . 1 . . . . . . . . 4741 4 11 . 1 1 3 3 GLU HB2 H 1 2.01 0.1 . 2 . . . . . . . . 4741 4 12 . 1 1 3 3 GLU HB3 H 1 2.16 0.1 . 2 . . . . . . . . 4741 4 13 . 1 1 3 3 GLU HG2 H 1 2.51 0.1 . 2 . . . . . . . . 4741 4 14 . 1 1 4 4 GLY H H 1 8.41 0.1 . 1 . . . . . . . . 4741 4 15 . 1 1 4 4 GLY HA2 H 1 3.98 0.1 . 2 . . . . . . . . 4741 4 16 . 1 1 5 5 THR H H 1 7.95 0.1 . 1 . . . . . . . . 4741 4 17 . 1 1 5 5 THR HA H 1 4.32 0.1 . 1 . . . . . . . . 4741 4 18 . 1 1 5 5 THR HB H 1 4.16 0.1 . 1 . . . . . . . . 4741 4 19 . 1 1 5 5 THR HG21 H 1 1.13 0.1 . 1 . . . . . . . . 4741 4 20 . 1 1 5 5 THR HG22 H 1 1.13 0.1 . 1 . . . . . . . . 4741 4 21 . 1 1 5 5 THR HG23 H 1 1.13 0.1 . 1 . . . . . . . . 4741 4 22 . 1 1 6 6 PHE H H 1 8.32 0.1 . 1 . . . . . . . . 4741 4 23 . 1 1 6 6 PHE HA H 1 4.63 0.1 . 1 . . . . . . . . 4741 4 24 . 1 1 6 6 PHE HB2 H 1 3.06 0.1 . 2 . . . . . . . . 4741 4 25 . 1 1 6 6 PHE HB3 H 1 3.14 0.1 . 2 . . . . . . . . 4741 4 26 . 1 1 7 7 THR H H 1 7.95 0.1 . 1 . . . . . . . . 4741 4 27 . 1 1 7 7 THR HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 4 28 . 1 1 7 7 THR HB H 1 4.20 0.1 . 1 . . . . . . . . 4741 4 29 . 1 1 7 7 THR HG21 H 1 1.18 0.1 . 1 . . . . . . . . 4741 4 30 . 1 1 7 7 THR HG22 H 1 1.18 0.1 . 1 . . . . . . . . 4741 4 31 . 1 1 7 7 THR HG23 H 1 1.18 0.1 . 1 . . . . . . . . 4741 4 32 . 1 1 8 8 SER H H 1 8.13 0.1 . 1 . . . . . . . . 4741 4 33 . 1 1 8 8 SER HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 4 34 . 1 1 8 8 SER HB2 H 1 3.87 0.1 . 2 . . . . . . . . 4741 4 35 . 1 1 8 8 SER HB3 H 1 3.93 0.1 . 2 . . . . . . . . 4741 4 36 . 1 1 9 9 ASP H H 1 8.38 0.1 . 1 . . . . . . . . 4741 4 37 . 1 1 9 9 ASP HA H 1 4.69 0.1 . 1 . . . . . . . . 4741 4 38 . 1 1 9 9 ASP HB2 H 1 2.91 0.1 . 2 . . . . . . . . 4741 4 39 . 1 1 10 10 VAL H H 1 8.00 0.1 . 1 . . . . . . . . 4741 4 40 . 1 1 10 10 VAL HA H 1 3.93 0.1 . 1 . . . . . . . . 4741 4 41 . 1 1 10 10 VAL HB H 1 2.06 0.1 . 1 . . . . . . . . 4741 4 42 . 1 1 10 10 VAL HG11 H 1 0.90 0.1 . 2 . . . . . . . . 4741 4 43 . 1 1 10 10 VAL HG12 H 1 0.90 0.1 . 2 . . . . . . . . 4741 4 44 . 1 1 10 10 VAL HG13 H 1 0.90 0.1 . 2 . . . . . . . . 4741 4 45 . 1 1 11 11 SER H H 1 8.14 0.1 . 1 . . . . . . . . 4741 4 46 . 1 1 11 11 SER HA H 1 4.24 0.1 . 1 . . . . . . . . 4741 4 47 . 1 1 11 11 SER HB2 H 1 3.89 0.1 . 2 . . . . . . . . 4741 4 48 . 1 1 11 11 SER HB3 H 1 3.96 0.1 . 2 . . . . . . . . 4741 4 49 . 1 1 12 12 SER H H 1 8.07 0.1 . 1 . . . . . . . . 4741 4 50 . 1 1 12 12 SER HA H 1 4.28 0.1 . 1 . . . . . . . . 4741 4 51 . 1 1 12 12 SER HB2 H 1 3.87 0.1 . 2 . . . . . . . . 4741 4 52 . 1 1 12 12 SER HB3 H 1 3.92 0.1 . 2 . . . . . . . . 4741 4 53 . 1 1 13 13 TYR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 4 54 . 1 1 13 13 TYR HA H 1 4.36 0.1 . 1 . . . . . . . . 4741 4 55 . 1 1 13 13 TYR HB2 H 1 3.09 0.1 . 2 . . . . . . . . 4741 4 56 . 1 1 13 13 TYR HD1 H 1 7.05 0.1 . 3 . . . . . . . . 4741 4 57 . 1 1 13 13 TYR HE1 H 1 6.77 0.1 . 3 . . . . . . . . 4741 4 58 . 1 1 14 14 LEU H H 1 8.15 0.1 . 1 . . . . . . . . 4741 4 59 . 1 1 14 14 LEU HA H 1 4.01 0.1 . 1 . . . . . . . . 4741 4 60 . 1 1 14 14 LEU HB2 H 1 1.25 0.1 . 2 . . . . . . . . 4741 4 61 . 1 1 14 14 LEU HB3 H 1 1.50 0.1 . 2 . . . . . . . . 4741 4 62 . 1 1 14 14 LEU HD11 H 1 0.76 0.1 . 2 . . . . . . . . 4741 4 63 . 1 1 14 14 LEU HD12 H 1 0.76 0.1 . 2 . . . . . . . . 4741 4 64 . 1 1 14 14 LEU HD13 H 1 0.76 0.1 . 2 . . . . . . . . 4741 4 65 . 1 1 14 14 LEU HD21 H 1 0.74 0.1 . 2 . . . . . . . . 4741 4 66 . 1 1 14 14 LEU HD22 H 1 0.74 0.1 . 2 . . . . . . . . 4741 4 67 . 1 1 14 14 LEU HD23 H 1 0.74 0.1 . 2 . . . . . . . . 4741 4 68 . 1 1 15 15 GLU H H 1 8.12 0.1 . 1 . . . . . . . . 4741 4 69 . 1 1 15 15 GLU HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 4 70 . 1 1 15 15 GLU HB2 H 1 2.10 0.1 . 2 . . . . . . . . 4741 4 71 . 1 1 15 15 GLU HG2 H 1 2.53 0.1 . 2 . . . . . . . . 4741 4 72 . 1 1 15 15 GLU HG3 H 1 2.41 0.1 . 2 . . . . . . . . 4741 4 73 . 1 1 16 16 GLY H H 1 8.07 0.1 . 1 . . . . . . . . 4741 4 74 . 1 1 16 16 GLY HA2 H 1 3.91 0.1 . 2 . . . . . . . . 4741 4 75 . 1 1 17 17 GLN H H 1 8.10 0.1 . 1 . . . . . . . . 4741 4 76 . 1 1 17 17 GLN HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 4 77 . 1 1 17 17 GLN HB2 H 1 2.05 0.1 . 2 . . . . . . . . 4741 4 78 . 1 1 17 17 GLN HG2 H 1 2.21 0.1 . 2 . . . . . . . . 4741 4 79 . 1 1 18 18 ALA H H 1 8.20 0.1 . 1 . . . . . . . . 4741 4 80 . 1 1 18 18 ALA HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 4 81 . 1 1 18 18 ALA HB1 H 1 1.49 0.1 . 1 . . . . . . . . 4741 4 82 . 1 1 18 18 ALA HB2 H 1 1.49 0.1 . 1 . . . . . . . . 4741 4 83 . 1 1 18 18 ALA HB3 H 1 1.49 0.1 . 1 . . . . . . . . 4741 4 84 . 1 1 19 19 ALA H H 1 7.94 0.1 . 1 . . . . . . . . 4741 4 85 . 1 1 19 19 ALA HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 4 86 . 1 1 19 19 ALA HB1 H 1 1.44 0.1 . 1 . . . . . . . . 4741 4 87 . 1 1 19 19 ALA HB2 H 1 1.44 0.1 . 1 . . . . . . . . 4741 4 88 . 1 1 19 19 ALA HB3 H 1 1.44 0.1 . 1 . . . . . . . . 4741 4 89 . 1 1 20 20 LYS H H 1 7.74 0.1 . 1 . . . . . . . . 4741 4 90 . 1 1 20 20 LYS HA H 1 3.96 0.1 . 1 . . . . . . . . 4741 4 91 . 1 1 20 20 LYS HB2 H 1 1.90 0.1 . 2 . . . . . . . . 4741 4 92 . 1 1 20 20 LYS HG2 H 1 1.40 0.1 . 4 . . . . . . . . 4741 4 93 . 1 1 20 20 LYS HD2 H 1 1.65 0.1 . 4 . . . . . . . . 4741 4 94 . 1 1 20 20 LYS HE2 H 1 2.94 0.1 . 2 . . . . . . . . 4741 4 95 . 1 1 20 20 LYS HZ1 H 1 7.56 0.1 . 1 . . . . . . . . 4741 4 96 . 1 1 20 20 LYS HZ2 H 1 7.56 0.1 . 1 . . . . . . . . 4741 4 97 . 1 1 20 20 LYS HZ3 H 1 7.56 0.1 . 1 . . . . . . . . 4741 4 98 . 1 1 21 21 GLU H H 1 8.02 0.1 . 1 . . . . . . . . 4741 4 99 . 1 1 21 21 GLU HA H 1 4.13 0.1 . 1 . . . . . . . . 4741 4 100 . 1 1 21 21 GLU HB2 H 1 2.26 0.1 . 2 . . . . . . . . 4741 4 101 . 1 1 21 21 GLU HG2 H 1 2.50 0.1 . 2 . . . . . . . . 4741 4 102 . 1 1 21 21 GLU HG3 H 1 2.62 0.1 . 2 . . . . . . . . 4741 4 103 . 1 1 22 22 PHE H H 1 8.22 0.1 . 1 . . . . . . . . 4741 4 104 . 1 1 22 22 PHE HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 4 105 . 1 1 22 22 PHE HB2 H 1 2.98 0.1 . 2 . . . . . . . . 4741 4 106 . 1 1 22 22 PHE HB3 H 1 3.11 0.1 . 2 . . . . . . . . 4741 4 107 . 1 1 23 23 ILE H H 1 8.23 0.1 . 1 . . . . . . . . 4741 4 108 . 1 1 23 23 ILE HA H 1 3.55 0.1 . 1 . . . . . . . . 4741 4 109 . 1 1 23 23 ILE HB H 1 1.92 0.1 . 1 . . . . . . . . 4741 4 110 . 1 1 23 23 ILE HG12 H 1 1.30 0.1 . 2 . . . . . . . . 4741 4 111 . 1 1 23 23 ILE HG13 H 1 1.48 0.1 . 2 . . . . . . . . 4741 4 112 . 1 1 23 23 ILE HG21 H 1 0.82 0.1 . 1 . . . . . . . . 4741 4 113 . 1 1 23 23 ILE HG22 H 1 0.82 0.1 . 1 . . . . . . . . 4741 4 114 . 1 1 23 23 ILE HG23 H 1 0.82 0.1 . 1 . . . . . . . . 4741 4 115 . 1 1 23 23 ILE HD11 H 1 0.86 0.1 . 1 . . . . . . . . 4741 4 116 . 1 1 23 23 ILE HD12 H 1 0.86 0.1 . 1 . . . . . . . . 4741 4 117 . 1 1 23 23 ILE HD13 H 1 0.86 0.1 . 1 . . . . . . . . 4741 4 118 . 1 1 24 24 ALA H H 1 7.79 0.1 . 1 . . . . . . . . 4741 4 119 . 1 1 24 24 ALA HA H 1 4.00 0.1 . 1 . . . . . . . . 4741 4 120 . 1 1 24 24 ALA HB1 H 1 1.48 0.1 . 1 . . . . . . . . 4741 4 121 . 1 1 24 24 ALA HB2 H 1 1.48 0.1 . 1 . . . . . . . . 4741 4 122 . 1 1 24 24 ALA HB3 H 1 1.48 0.1 . 1 . . . . . . . . 4741 4 123 . 1 1 25 25 TRP H H 1 7.98 0.1 . 1 . . . . . . . . 4741 4 124 . 1 1 25 25 TRP HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 4 125 . 1 1 25 25 TRP HB2 H 1 3.24 0.1 . 2 . . . . . . . . 4741 4 126 . 1 1 25 25 TRP HB3 H 1 3.49 0.1 . 2 . . . . . . . . 4741 4 127 . 1 1 25 25 TRP HE1 H 1 9.79 0.1 . 2 . . . . . . . . 4741 4 128 . 1 1 25 25 TRP HE3 H 1 7.02 0.1 . 3 . . . . . . . . 4741 4 129 . 1 1 26 26 LEU H H 1 8.26 0.1 . 1 . . . . . . . . 4741 4 130 . 1 1 26 26 LEU HA H 1 3.54 0.1 . 1 . . . . . . . . 4741 4 131 . 1 1 26 26 LEU HB2 H 1 1.38 0.1 . 2 . . . . . . . . 4741 4 132 . 1 1 26 26 LEU HB3 H 1 1.62 0.1 . 2 . . . . . . . . 4741 4 133 . 1 1 26 26 LEU HD11 H 1 0.66 0.1 . 2 . . . . . . . . 4741 4 134 . 1 1 26 26 LEU HD12 H 1 0.66 0.1 . 2 . . . . . . . . 4741 4 135 . 1 1 26 26 LEU HD13 H 1 0.66 0.1 . 2 . . . . . . . . 4741 4 136 . 1 1 26 26 LEU HD21 H 1 0.70 0.1 . 2 . . . . . . . . 4741 4 137 . 1 1 26 26 LEU HD22 H 1 0.70 0.1 . 2 . . . . . . . . 4741 4 138 . 1 1 26 26 LEU HD23 H 1 0.70 0.1 . 2 . . . . . . . . 4741 4 139 . 1 1 27 27 VAL H H 1 8.18 0.1 . 1 . . . . . . . . 4741 4 140 . 1 1 27 27 VAL HA H 1 3.72 0.1 . 1 . . . . . . . . 4741 4 141 . 1 1 27 27 VAL HB H 1 2.11 0.1 . 1 . . . . . . . . 4741 4 142 . 1 1 27 27 VAL HG11 H 1 0.88 0.1 . 2 . . . . . . . . 4741 4 143 . 1 1 27 27 VAL HG12 H 1 0.88 0.1 . 2 . . . . . . . . 4741 4 144 . 1 1 27 27 VAL HG13 H 1 0.88 0.1 . 2 . . . . . . . . 4741 4 145 . 1 1 27 27 VAL HG21 H 1 0.96 0.1 . 2 . . . . . . . . 4741 4 146 . 1 1 27 27 VAL HG22 H 1 0.96 0.1 . 2 . . . . . . . . 4741 4 147 . 1 1 27 27 VAL HG23 H 1 0.96 0.1 . 2 . . . . . . . . 4741 4 148 . 1 1 28 28 LYS H H 1 7.84 0.1 . 1 . . . . . . . . 4741 4 149 . 1 1 28 28 LYS HA H 1 4.15 0.1 . 1 . . . . . . . . 4741 4 150 . 1 1 28 28 LYS HB2 H 1 1.83 0.1 . 2 . . . . . . . . 4741 4 151 . 1 1 28 28 LYS HG2 H 1 1.40 0.1 . 4 . . . . . . . . 4741 4 152 . 1 1 28 28 LYS HG3 H 1 1.44 0.1 . 4 . . . . . . . . 4741 4 153 . 1 1 28 28 LYS HD2 H 1 1.63 0.1 . 4 . . . . . . . . 4741 4 154 . 1 1 28 28 LYS HE2 H 1 2.92 0.1 . 2 . . . . . . . . 4741 4 155 . 1 1 28 28 LYS HZ1 H 1 7.49 0.1 . 1 . . . . . . . . 4741 4 156 . 1 1 28 28 LYS HZ2 H 1 7.49 0.1 . 1 . . . . . . . . 4741 4 157 . 1 1 28 28 LYS HZ3 H 1 7.49 0.1 . 1 . . . . . . . . 4741 4 158 . 1 1 29 29 GLY H H 1 7.91 0.1 . 1 . . . . . . . . 4741 4 159 . 1 1 29 29 GLY HA2 H 1 3.66 0.1 . 2 . . . . . . . . 4741 4 160 . 1 1 29 29 GLY HA3 H 1 3.81 0.1 . 1 . . . . . . . . 4741 4 161 . 1 1 30 30 ARG H H 1 7.71 0.1 . 1 . . . . . . . . 4741 4 162 . 1 1 30 30 ARG HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 4 163 . 1 1 30 30 ARG HB2 H 1 1.65 0.1 . 2 . . . . . . . . 4741 4 164 . 1 1 30 30 ARG HB3 H 1 1.74 0.1 . 2 . . . . . . . . 4741 4 165 . 1 1 30 30 ARG HG2 H 1 1.52 0.1 . 4 . . . . . . . . 4741 4 166 . 1 1 30 30 ARG HD2 H 1 3.02 0.1 . 2 . . . . . . . . 4741 4 167 . 1 1 30 30 ARG HH11 H 1 7.09 0.1 . 4 . . . . . . . . 4741 4 stop_ save_ ################################### # 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_assignment_sample5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample5 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 5 $sample_5 . 4741 5 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 HIS HA H 1 4.32 0.1 . 1 . . . . . . . . 4741 5 2 . 1 1 1 1 HIS HD1 H 1 8.68 0.1 . 1 . . . . . . . . 4741 5 3 . 1 1 1 1 HIS HE1 H 1 7.45 0.1 . 2 . . . . . . . . 4741 5 4 . 1 1 2 2 ALA H H 1 8.80 0.1 . 1 . . . . . . . . 4741 5 5 . 1 1 2 2 ALA HA H 1 4.43 0.1 . 1 . . . . . . . . 4741 5 6 . 1 1 2 2 ALA HB1 H 1 1.43 0.1 . 1 . . . . . . . . 4741 5 7 . 1 1 2 2 ALA HB2 H 1 1.43 0.1 . 1 . . . . . . . . 4741 5 8 . 1 1 2 2 ALA HB3 H 1 1.43 0.1 . 1 . . . . . . . . 4741 5 9 . 1 1 3 3 GLU H H 1 8.55 0.1 . 1 . . . . . . . . 4741 5 10 . 1 1 3 3 GLU HA H 1 4.50 0.1 . 1 . . . . . . . . 4741 5 11 . 1 1 3 3 GLU HB2 H 1 2.02 0.1 . 2 . . . . . . . . 4741 5 12 . 1 1 3 3 GLU HB3 H 1 2.18 0.1 . 2 . . . . . . . . 4741 5 13 . 1 1 3 3 GLU HG2 H 1 2.52 0.1 . 2 . . . . . . . . 4741 5 14 . 1 1 4 4 GLY H H 1 8.39 0.1 . 1 . . . . . . . . 4741 5 15 . 1 1 4 4 GLY HA2 H 1 4.00 0.1 . 2 . . . . . . . . 4741 5 16 . 1 1 5 5 THR H H 1 7.95 0.1 . 1 . . . . . . . . 4741 5 17 . 1 1 5 5 THR HA H 1 4.34 0.1 . 1 . . . . . . . . 4741 5 18 . 1 1 5 5 THR HB H 1 4.21 0.1 . 1 . . . . . . . . 4741 5 19 . 1 1 5 5 THR HG21 H 1 1.17 0.1 . 1 . . . . . . . . 4741 5 20 . 1 1 5 5 THR HG22 H 1 1.17 0.1 . 1 . . . . . . . . 4741 5 21 . 1 1 5 5 THR HG23 H 1 1.17 0.1 . 1 . . . . . . . . 4741 5 22 . 1 1 6 6 PHE H H 1 8.34 0.1 . 1 . . . . . . . . 4741 5 23 . 1 1 6 6 PHE HA H 1 4.60 0.1 . 1 . . . . . . . . 4741 5 24 . 1 1 6 6 PHE HB2 H 1 3.16 0.1 . 2 . . . . . . . . 4741 5 25 . 1 1 6 6 PHE HB3 H 1 3.13 0.1 . 2 . . . . . . . . 4741 5 26 . 1 1 7 7 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 5 27 . 1 1 7 7 THR HA H 1 4.13 0.1 . 1 . . . . . . . . 4741 5 28 . 1 1 7 7 THR HB H 1 4.21 0.1 . 1 . . . . . . . . 4741 5 29 . 1 1 7 7 THR HG21 H 1 1.22 0.1 . 1 . . . . . . . . 4741 5 30 . 1 1 7 7 THR HG22 H 1 1.22 0.1 . 1 . . . . . . . . 4741 5 31 . 1 1 7 7 THR HG23 H 1 1.22 0.1 . 1 . . . . . . . . 4741 5 32 . 1 1 8 8 SER H H 1 8.10 0.1 . 1 . . . . . . . . 4741 5 33 . 1 1 8 8 SER HA H 1 4.38 0.1 . 1 . . . . . . . . 4741 5 34 . 1 1 8 8 SER HB2 H 1 3.97 0.1 . 2 . . . . . . . . 4741 5 35 . 1 1 8 8 SER HB3 H 1 3.90 0.1 . 2 . . . . . . . . 4741 5 36 . 1 1 9 9 ASP H H 1 8.36 0.1 . 1 . . . . . . . . 4741 5 37 . 1 1 9 9 ASP HA H 1 4.65 0.1 . 1 . . . . . . . . 4741 5 38 . 1 1 9 9 ASP HB2 H 1 2.91 0.1 . 2 . . . . . . . . 4741 5 39 . 1 1 9 9 ASP HB3 H 1 2.96 0.1 . 2 . . . . . . . . 4741 5 40 . 1 1 10 10 VAL H H 1 8.03 0.1 . 1 . . . . . . . . 4741 5 41 . 1 1 10 10 VAL HA H 1 3.86 0.1 . 1 . . . . . . . . 4741 5 42 . 1 1 10 10 VAL HB H 1 2.03 0.1 . 1 . . . . . . . . 4741 5 43 . 1 1 10 10 VAL HG11 H 1 0.92 0.1 . 2 . . . . . . . . 4741 5 44 . 1 1 10 10 VAL HG12 H 1 0.92 0.1 . 2 . . . . . . . . 4741 5 45 . 1 1 10 10 VAL HG13 H 1 0.92 0.1 . 2 . . . . . . . . 4741 5 46 . 1 1 10 10 VAL HG21 H 1 0.87 0.1 . 2 . . . . . . . . 4741 5 47 . 1 1 10 10 VAL HG22 H 1 0.87 0.1 . 2 . . . . . . . . 4741 5 48 . 1 1 10 10 VAL HG23 H 1 0.87 0.1 . 2 . . . . . . . . 4741 5 49 . 1 1 11 11 SER H H 1 8.12 0.1 . 1 . . . . . . . . 4741 5 50 . 1 1 11 11 SER HA H 1 4.18 0.1 . 1 . . . . . . . . 4741 5 51 . 1 1 11 11 SER HB2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 5 52 . 1 1 11 11 SER HB3 H 1 3.98 0.1 . 2 . . . . . . . . 4741 5 53 . 1 1 12 12 SER H H 1 8.01 0.1 . 1 . . . . . . . . 4741 5 54 . 1 1 12 12 SER HA H 1 4.27 0.1 . 1 . . . . . . . . 4741 5 55 . 1 1 12 12 SER HB2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 5 56 . 1 1 12 12 SER HB3 H 1 3.98 0.1 . 2 . . . . . . . . 4741 5 57 . 1 1 13 13 TYR H H 1 7.95 0.1 . 1 . . . . . . . . 4741 5 58 . 1 1 13 13 TYR HA H 1 4.33 0.1 . 1 . . . . . . . . 4741 5 59 . 1 1 13 13 TYR HB2 H 1 3.17 0.1 . 2 . . . . . . . . 4741 5 60 . 1 1 13 13 TYR HD1 H 1 7.07 0.1 . 3 . . . . . . . . 4741 5 61 . 1 1 13 13 TYR HE1 H 1 6.78 0.1 . 3 . . . . . . . . 4741 5 62 . 1 1 14 14 LEU H H 1 8.36 0.1 . 1 . . . . . . . . 4741 5 63 . 1 1 14 14 LEU HA H 1 4.00 0.1 . 1 . . . . . . . . 4741 5 64 . 1 1 14 14 LEU HB2 H 1 1.89 0.1 . 2 . . . . . . . . 4741 5 65 . 1 1 14 14 LEU HB3 H 1 1.50 0.1 . 2 . . . . . . . . 4741 5 66 . 1 1 15 15 GLU H H 1 8.27 0.1 . 1 . . . . . . . . 4741 5 67 . 1 1 15 15 GLU HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 5 68 . 1 1 15 15 GLU HB2 H 1 2.15 0.1 . 2 . . . . . . . . 4741 5 69 . 1 1 15 15 GLU HG2 H 1 2.44 0.1 . 2 . . . . . . . . 4741 5 70 . 1 1 15 15 GLU HG3 H 1 2.60 0.1 . 2 . . . . . . . . 4741 5 71 . 1 1 16 16 GLY H H 1 8.02 0.1 . 1 . . . . . . . . 4741 5 72 . 1 1 16 16 GLY HA2 H 1 3.91 0.1 . 2 . . . . . . . . 4741 5 73 . 1 1 17 17 GLN H H 1 7.98 0.1 . 1 . . . . . . . . 4741 5 74 . 1 1 17 17 GLN HA H 1 4.05 0.1 . 1 . . . . . . . . 4741 5 75 . 1 1 17 17 GLN HB2 H 1 2.14 0.1 . 2 . . . . . . . . 4741 5 76 . 1 1 17 17 GLN HG2 H 1 2.14 0.1 . 2 . . . . . . . . 4741 5 77 . 1 1 18 18 ALA H H 1 8.18 0.1 . 1 . . . . . . . . 4741 5 78 . 1 1 18 18 ALA HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 5 79 . 1 1 18 18 ALA HB1 H 1 1.48 0.1 . 1 . . . . . . . . 4741 5 80 . 1 1 18 18 ALA HB2 H 1 1.48 0.1 . 1 . . . . . . . . 4741 5 81 . 1 1 18 18 ALA HB3 H 1 1.48 0.1 . 1 . . . . . . . . 4741 5 82 . 1 1 19 19 ALA H H 1 8.02 0.1 . 1 . . . . . . . . 4741 5 83 . 1 1 19 19 ALA HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 5 84 . 1 1 19 19 ALA HB1 H 1 1.51 0.1 . 1 . . . . . . . . 4741 5 85 . 1 1 19 19 ALA HB2 H 1 1.51 0.1 . 1 . . . . . . . . 4741 5 86 . 1 1 19 19 ALA HB3 H 1 1.51 0.1 . 1 . . . . . . . . 4741 5 87 . 1 1 20 20 LYS H H 1 7.75 0.1 . 1 . . . . . . . . 4741 5 88 . 1 1 20 20 LYS HA H 1 3.96 0.1 . 1 . . . . . . . . 4741 5 89 . 1 1 20 20 LYS HB2 H 1 1.93 0.1 . 2 . . . . . . . . 4741 5 90 . 1 1 20 20 LYS HG2 H 1 1.43 0.1 . 4 . . . . . . . . 4741 5 91 . 1 1 20 20 LYS HD2 H 1 1.68 0.1 . 4 . . . . . . . . 4741 5 92 . 1 1 20 20 LYS HE2 H 1 2.94 0.1 . 2 . . . . . . . . 4741 5 93 . 1 1 20 20 LYS HZ1 H 1 7.56 0.1 . 1 . . . . . . . . 4741 5 94 . 1 1 20 20 LYS HZ2 H 1 7.56 0.1 . 1 . . . . . . . . 4741 5 95 . 1 1 20 20 LYS HZ3 H 1 7.56 0.1 . 1 . . . . . . . . 4741 5 96 . 1 1 21 21 GLU H H 1 7.98 0.1 . 1 . . . . . . . . 4741 5 97 . 1 1 21 21 GLU HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 5 98 . 1 1 21 21 GLU HB2 H 1 2.23 0.1 . 2 . . . . . . . . 4741 5 99 . 1 1 21 21 GLU HG2 H 1 2.47 0.1 . 2 . . . . . . . . 4741 5 100 . 1 1 21 21 GLU HG3 H 1 2.60 0.1 . 2 . . . . . . . . 4741 5 101 . 1 1 22 22 PHE H H 1 8.23 0.1 . 1 . . . . . . . . 4741 5 102 . 1 1 22 22 PHE HA H 1 4.33 0.1 . 1 . . . . . . . . 4741 5 103 . 1 1 22 22 PHE HB2 H 1 3.24 0.1 . 2 . . . . . . . . 4741 5 104 . 1 1 22 22 PHE HB3 H 1 3.18 0.1 . 2 . . . . . . . . 4741 5 105 . 1 1 23 23 ILE H H 1 8.40 0.1 . 1 . . . . . . . . 4741 5 106 . 1 1 23 23 ILE HA H 1 3.62 0.1 . 1 . . . . . . . . 4741 5 107 . 1 1 23 23 ILE HB H 1 1.96 0.1 . 1 . . . . . . . . 4741 5 108 . 1 1 23 23 ILE HG12 H 1 1.34 0.1 . 2 . . . . . . . . 4741 5 109 . 1 1 23 23 ILE HG21 H 1 0.90 0.1 . 1 . . . . . . . . 4741 5 110 . 1 1 23 23 ILE HG22 H 1 0.90 0.1 . 1 . . . . . . . . 4741 5 111 . 1 1 23 23 ILE HG23 H 1 0.90 0.1 . 1 . . . . . . . . 4741 5 112 . 1 1 23 23 ILE HD11 H 1 0.86 0.1 . 1 . . . . . . . . 4741 5 113 . 1 1 23 23 ILE HD12 H 1 0.86 0.1 . 1 . . . . . . . . 4741 5 114 . 1 1 23 23 ILE HD13 H 1 0.86 0.1 . 1 . . . . . . . . 4741 5 115 . 1 1 24 24 ALA H H 1 7.89 0.1 . 1 . . . . . . . . 4741 5 116 . 1 1 24 24 ALA HA H 1 3.99 0.1 . 1 . . . . . . . . 4741 5 117 . 1 1 24 24 ALA HB1 H 1 1.49 0.1 . 1 . . . . . . . . 4741 5 118 . 1 1 24 24 ALA HB2 H 1 1.49 0.1 . 1 . . . . . . . . 4741 5 119 . 1 1 24 24 ALA HB3 H 1 1.49 0.1 . 1 . . . . . . . . 4741 5 120 . 1 1 25 25 TRP H H 1 8.00 0.1 . 1 . . . . . . . . 4741 5 121 . 1 1 25 25 TRP HA H 1 4.17 0.1 . 1 . . . . . . . . 4741 5 122 . 1 1 25 25 TRP HB2 H 1 3.30 0.1 . 2 . . . . . . . . 4741 5 123 . 1 1 25 25 TRP HB3 H 1 3.55 0.1 . 2 . . . . . . . . 4741 5 124 . 1 1 25 25 TRP HE1 H 1 9.82 0.1 . 2 . . . . . . . . 4741 5 125 . 1 1 25 25 TRP HE3 H 1 7.13 0.1 . 3 . . . . . . . . 4741 5 126 . 1 1 26 26 LEU H H 1 8.35 0.1 . 1 . . . . . . . . 4741 5 127 . 1 1 26 26 LEU HA H 1 3.57 0.1 . 1 . . . . . . . . 4741 5 128 . 1 1 26 26 LEU HB2 H 1 1.46 0.1 . 2 . . . . . . . . 4741 5 129 . 1 1 26 26 LEU HB3 H 1 1.70 0.1 . 2 . . . . . . . . 4741 5 130 . 1 1 26 26 LEU HD11 H 1 0.73 0.1 . 2 . . . . . . . . 4741 5 131 . 1 1 26 26 LEU HD12 H 1 0.73 0.1 . 2 . . . . . . . . 4741 5 132 . 1 1 26 26 LEU HD13 H 1 0.73 0.1 . 2 . . . . . . . . 4741 5 133 . 1 1 26 26 LEU HD21 H 1 0.75 0.1 . 2 . . . . . . . . 4741 5 134 . 1 1 26 26 LEU HD22 H 1 0.75 0.1 . 2 . . . . . . . . 4741 5 135 . 1 1 26 26 LEU HD23 H 1 0.75 0.1 . 2 . . . . . . . . 4741 5 136 . 1 1 27 27 VAL H H 1 8.32 0.1 . 1 . . . . . . . . 4741 5 137 . 1 1 27 27 VAL HA H 1 3.71 0.1 . 1 . . . . . . . . 4741 5 138 . 1 1 27 27 VAL HB H 1 2.13 0.1 . 1 . . . . . . . . 4741 5 139 . 1 1 27 27 VAL HG11 H 1 0.89 0.1 . 2 . . . . . . . . 4741 5 140 . 1 1 27 27 VAL HG12 H 1 0.89 0.1 . 2 . . . . . . . . 4741 5 141 . 1 1 27 27 VAL HG13 H 1 0.89 0.1 . 2 . . . . . . . . 4741 5 142 . 1 1 27 27 VAL HG21 H 1 0.99 0.1 . 2 . . . . . . . . 4741 5 143 . 1 1 27 27 VAL HG22 H 1 0.99 0.1 . 2 . . . . . . . . 4741 5 144 . 1 1 27 27 VAL HG23 H 1 0.99 0.1 . 2 . . . . . . . . 4741 5 145 . 1 1 28 28 LYS H H 1 7.93 0.1 . 1 . . . . . . . . 4741 5 146 . 1 1 28 28 LYS HA H 1 4.15 0.1 . 1 . . . . . . . . 4741 5 147 . 1 1 28 28 LYS HB2 H 1 1.86 0.1 . 2 . . . . . . . . 4741 5 148 . 1 1 28 28 LYS HG2 H 1 1.41 0.1 . 4 . . . . . . . . 4741 5 149 . 1 1 28 28 LYS HG3 H 1 1.47 0.1 . 4 . . . . . . . . 4741 5 150 . 1 1 28 28 LYS HD2 H 1 1.64 0.1 . 4 . . . . . . . . 4741 5 151 . 1 1 28 28 LYS HE2 H 1 2.92 0.1 . 2 . . . . . . . . 4741 5 152 . 1 1 28 28 LYS HZ1 H 1 7.50 0.1 . 1 . . . . . . . . 4741 5 153 . 1 1 28 28 LYS HZ2 H 1 7.50 0.1 . 1 . . . . . . . . 4741 5 154 . 1 1 28 28 LYS HZ3 H 1 7.50 0.1 . 1 . . . . . . . . 4741 5 155 . 1 1 29 29 GLY H H 1 7.93 0.1 . 1 . . . . . . . . 4741 5 156 . 1 1 29 29 GLY HA2 H 1 3.84 0.1 . 2 . . . . . . . . 4741 5 157 . 1 1 29 29 GLY HA3 H 1 3.68 0.1 . 1 . . . . . . . . 4741 5 158 . 1 1 30 30 ARG H H 1 7.70 0.1 . 1 . . . . . . . . 4741 5 159 . 1 1 30 30 ARG HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 5 160 . 1 1 30 30 ARG HB2 H 1 1.66 0.1 . 2 . . . . . . . . 4741 5 161 . 1 1 30 30 ARG HB3 H 1 1.75 0.1 . 2 . . . . . . . . 4741 5 162 . 1 1 30 30 ARG HG2 H 1 1.51 0.1 . 4 . . . . . . . . 4741 5 163 . 1 1 30 30 ARG HD2 H 1 3.03 0.1 . 2 . . . . . . . . 4741 5 164 . 1 1 30 30 ARG HH11 H 1 7.10 0.1 . 4 . . . . . . . . 4741 5 stop_ save_ ################################### # 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_assignment_sample6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample6 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 6 $sample_6 . 4741 6 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 HIS HA H 1 4.34 0.1 . 1 . . . . . . . . 4741 6 2 . 1 1 1 1 HIS HD1 H 1 8.69 0.1 . 1 . . . . . . . . 4741 6 3 . 1 1 1 1 HIS HE1 H 1 7.47 0.1 . 2 . . . . . . . . 4741 6 4 . 1 1 2 2 ALA H H 1 8.81 0.1 . 1 . . . . . . . . 4741 6 5 . 1 1 2 2 ALA HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 6 6 . 1 1 2 2 ALA HB1 H 1 1.45 0.1 . 1 . . . . . . . . 4741 6 7 . 1 1 2 2 ALA HB2 H 1 1.45 0.1 . 1 . . . . . . . . 4741 6 8 . 1 1 2 2 ALA HB3 H 1 1.45 0.1 . 1 . . . . . . . . 4741 6 9 . 1 1 3 3 GLU H H 1 8.55 0.1 . 1 . . . . . . . . 4741 6 10 . 1 1 3 3 GLU HA H 1 4.52 0.1 . 1 . . . . . . . . 4741 6 11 . 1 1 3 3 GLU HB2 H 1 2.04 0.1 . 2 . . . . . . . . 4741 6 12 . 1 1 3 3 GLU HB3 H 1 2.20 0.1 . 2 . . . . . . . . 4741 6 13 . 1 1 3 3 GLU HG2 H 1 2.54 0.1 . 2 . . . . . . . . 4741 6 14 . 1 1 4 4 GLY H H 1 8.39 0.1 . 1 . . . . . . . . 4741 6 15 . 1 1 4 4 GLY HA2 H 1 4.04 0.1 . 2 . . . . . . . . 4741 6 16 . 1 1 5 5 THR H H 1 7.97 0.1 . 1 . . . . . . . . 4741 6 17 . 1 1 5 5 THR HA H 1 4.36 0.1 . 1 . . . . . . . . 4741 6 18 . 1 1 5 5 THR HB H 1 4.26 0.1 . 1 . . . . . . . . 4741 6 19 . 1 1 5 5 THR HG21 H 1 1.20 0.1 . 1 . . . . . . . . 4741 6 20 . 1 1 5 5 THR HG22 H 1 1.20 0.1 . 1 . . . . . . . . 4741 6 21 . 1 1 5 5 THR HG23 H 1 1.20 0.1 . 1 . . . . . . . . 4741 6 22 . 1 1 6 6 PHE H H 1 8.37 0.1 . 1 . . . . . . . . 4741 6 23 . 1 1 6 6 PHE HA H 1 4.59 0.1 . 1 . . . . . . . . 4741 6 24 . 1 1 6 6 PHE HB2 H 1 3.16 0.1 . 2 . . . . . . . . 4741 6 25 . 1 1 6 6 PHE HB3 H 1 3.18 0.1 . 2 . . . . . . . . 4741 6 26 . 1 1 7 7 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 6 27 . 1 1 7 7 THR HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 6 28 . 1 1 7 7 THR HB H 1 4.24 0.1 . 1 . . . . . . . . 4741 6 29 . 1 1 7 7 THR HG21 H 1 1.24 0.1 . 1 . . . . . . . . 4741 6 30 . 1 1 7 7 THR HG22 H 1 1.24 0.1 . 1 . . . . . . . . 4741 6 31 . 1 1 7 7 THR HG23 H 1 1.24 0.1 . 1 . . . . . . . . 4741 6 32 . 1 1 8 8 SER H H 1 8.09 0.1 . 1 . . . . . . . . 4741 6 33 . 1 1 8 8 SER HA H 1 4.38 0.1 . 1 . . . . . . . . 4741 6 34 . 1 1 8 8 SER HB2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 6 35 . 1 1 8 8 SER HB3 H 1 4.00 0.1 . 2 . . . . . . . . 4741 6 36 . 1 1 9 9 ASP H H 1 8.36 0.1 . 1 . . . . . . . . 4741 6 37 . 1 1 9 9 ASP HA H 1 4.63 0.1 . 1 . . . . . . . . 4741 6 38 . 1 1 9 9 ASP HB2 H 1 2.90 0.1 . 2 . . . . . . . . 4741 6 39 . 1 1 9 9 ASP HB3 H 1 3.01 0.1 . 2 . . . . . . . . 4741 6 40 . 1 1 10 10 VAL H H 1 8.07 0.1 . 1 . . . . . . . . 4741 6 41 . 1 1 10 10 VAL HA H 1 3.83 0.1 . 1 . . . . . . . . 4741 6 42 . 1 1 10 10 VAL HB H 1 2.03 0.1 . 1 . . . . . . . . 4741 6 43 . 1 1 10 10 VAL HG11 H 1 0.94 0.1 . 2 . . . . . . . . 4741 6 44 . 1 1 10 10 VAL HG12 H 1 0.94 0.1 . 2 . . . . . . . . 4741 6 45 . 1 1 10 10 VAL HG13 H 1 0.94 0.1 . 2 . . . . . . . . 4741 6 46 . 1 1 10 10 VAL HG21 H 1 0.87 0.1 . 2 . . . . . . . . 4741 6 47 . 1 1 10 10 VAL HG22 H 1 0.87 0.1 . 2 . . . . . . . . 4741 6 48 . 1 1 10 10 VAL HG23 H 1 0.87 0.1 . 2 . . . . . . . . 4741 6 49 . 1 1 11 11 SER H H 1 8.13 0.1 . 1 . . . . . . . . 4741 6 50 . 1 1 11 11 SER HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 6 51 . 1 1 11 11 SER HB2 H 1 3.96 0.1 . 2 . . . . . . . . 4741 6 52 . 1 1 11 11 SER HB3 H 1 4.01 0.1 . 2 . . . . . . . . 4741 6 53 . 1 1 12 12 SER H H 1 8.00 0.1 . 1 . . . . . . . . 4741 6 54 . 1 1 12 12 SER HA H 1 4.28 0.1 . 1 . . . . . . . . 4741 6 55 . 1 1 12 12 SER HB2 H 1 3.97 0.1 . 2 . . . . . . . . 4741 6 56 . 1 1 12 12 SER HB3 H 1 4.02 0.1 . 2 . . . . . . . . 4741 6 57 . 1 1 13 13 TYR H H 1 7.98 0.1 . 1 . . . . . . . . 4741 6 58 . 1 1 13 13 TYR HA H 1 4.33 0.1 . 1 . . . . . . . . 4741 6 59 . 1 1 13 13 TYR HB2 H 1 3.21 0.1 . 2 . . . . . . . . 4741 6 60 . 1 1 13 13 TYR HD1 H 1 7.09 0.1 . 3 . . . . . . . . 4741 6 61 . 1 1 13 13 TYR HE1 H 1 6.80 0.1 . 3 . . . . . . . . 4741 6 62 . 1 1 14 14 LEU H H 1 8.47 0.1 . 1 . . . . . . . . 4741 6 63 . 1 1 14 14 LEU HA H 1 3.96 0.1 . 1 . . . . . . . . 4741 6 64 . 1 1 14 14 LEU HB2 H 1 1.95 0.1 . 2 . . . . . . . . 4741 6 65 . 1 1 14 14 LEU HB3 H 1 1.52 0.1 . 2 . . . . . . . . 4741 6 66 . 1 1 14 14 LEU HG H 1 0.92 0.1 . 1 . . . . . . . . 4741 6 67 . 1 1 15 15 GLU H H 1 8.36 0.1 . 1 . . . . . . . . 4741 6 68 . 1 1 15 15 GLU HA H 1 4.06 0.1 . 1 . . . . . . . . 4741 6 69 . 1 1 15 15 GLU HB2 H 1 2.21 0.1 . 2 . . . . . . . . 4741 6 70 . 1 1 15 15 GLU HG2 H 1 2.46 0.1 . 2 . . . . . . . . 4741 6 71 . 1 1 15 15 GLU HG3 H 1 2.65 0.1 . 2 . . . . . . . . 4741 6 72 . 1 1 16 16 GLY H H 1 8.02 0.1 . 1 . . . . . . . . 4741 6 73 . 1 1 16 16 GLY HA2 H 1 3.92 0.1 . 2 . . . . . . . . 4741 6 74 . 1 1 17 17 GLN H H 1 7.96 0.1 . 1 . . . . . . . . 4741 6 75 . 1 1 17 17 GLN HA H 1 4.06 0.1 . 1 . . . . . . . . 4741 6 76 . 1 1 17 17 GLN HB2 H 1 2.06 0.1 . 2 . . . . . . . . 4741 6 77 . 1 1 17 17 GLN HG2 H 1 2.16 0.1 . 2 . . . . . . . . 4741 6 78 . 1 1 18 18 ALA H H 1 8.19 0.1 . 1 . . . . . . . . 4741 6 79 . 1 1 18 18 ALA HA H 1 4.09 0.1 . 1 . . . . . . . . 4741 6 80 . 1 1 18 18 ALA HB1 H 1 1.49 0.1 . 1 . . . . . . . . 4741 6 81 . 1 1 18 18 ALA HB2 H 1 1.49 0.1 . 1 . . . . . . . . 4741 6 82 . 1 1 18 18 ALA HB3 H 1 1.49 0.1 . 1 . . . . . . . . 4741 6 83 . 1 1 19 19 ALA H H 1 8.08 0.1 . 1 . . . . . . . . 4741 6 84 . 1 1 19 19 ALA HA H 1 4.18 0.1 . 1 . . . . . . . . 4741 6 85 . 1 1 19 19 ALA HB1 H 1 1.55 0.1 . 1 . . . . . . . . 4741 6 86 . 1 1 19 19 ALA HB2 H 1 1.55 0.1 . 1 . . . . . . . . 4741 6 87 . 1 1 19 19 ALA HB3 H 1 1.55 0.1 . 1 . . . . . . . . 4741 6 88 . 1 1 20 20 LYS H H 1 7.77 0.1 . 1 . . . . . . . . 4741 6 89 . 1 1 20 20 LYS HA H 1 3.98 0.1 . 1 . . . . . . . . 4741 6 90 . 1 1 20 20 LYS HB2 H 1 1.95 0.1 . 2 . . . . . . . . 4741 6 91 . 1 1 20 20 LYS HG2 H 1 1.46 0.1 . 4 . . . . . . . . 4741 6 92 . 1 1 20 20 LYS HD2 H 1 1.70 0.1 . 4 . . . . . . . . 4741 6 93 . 1 1 20 20 LYS HE2 H 1 2.96 0.1 . 2 . . . . . . . . 4741 6 94 . 1 1 20 20 LYS HZ1 H 1 7.58 0.1 . 1 . . . . . . . . 4741 6 95 . 1 1 20 20 LYS HZ2 H 1 7.58 0.1 . 1 . . . . . . . . 4741 6 96 . 1 1 20 20 LYS HZ3 H 1 7.58 0.1 . 1 . . . . . . . . 4741 6 97 . 1 1 21 21 GLU H H 1 7.99 0.1 . 1 . . . . . . . . 4741 6 98 . 1 1 21 21 GLU HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 6 99 . 1 1 21 21 GLU HB2 H 1 2.24 0.1 . 2 . . . . . . . . 4741 6 100 . 1 1 21 21 GLU HG2 H 1 2.48 0.1 . 2 . . . . . . . . 4741 6 101 . 1 1 21 21 GLU HG3 H 1 2.63 0.1 . 2 . . . . . . . . 4741 6 102 . 1 1 22 22 PHE H H 1 8.26 0.1 . 1 . . . . . . . . 4741 6 103 . 1 1 22 22 PHE HA H 1 4.41 0.1 . 1 . . . . . . . . 4741 6 104 . 1 1 22 22 PHE HB2 H 1 3.31 0.1 . 2 . . . . . . . . 4741 6 105 . 1 1 22 22 PHE HB3 H 1 3.26 0.1 . 2 . . . . . . . . 4741 6 106 . 1 1 23 23 ILE H H 1 8.46 0.1 . 1 . . . . . . . . 4741 6 107 . 1 1 23 23 ILE HA H 1 3.65 0.1 . 1 . . . . . . . . 4741 6 108 . 1 1 23 23 ILE HB H 1 1.98 0.1 . 1 . . . . . . . . 4741 6 109 . 1 1 23 23 ILE HG12 H 1 1.36 0.1 . 2 . . . . . . . . 4741 6 110 . 1 1 23 23 ILE HG21 H 1 0.93 0.1 . 1 . . . . . . . . 4741 6 111 . 1 1 23 23 ILE HG22 H 1 0.93 0.1 . 1 . . . . . . . . 4741 6 112 . 1 1 23 23 ILE HG23 H 1 0.93 0.1 . 1 . . . . . . . . 4741 6 113 . 1 1 23 23 ILE HD11 H 1 0.89 0.1 . 1 . . . . . . . . 4741 6 114 . 1 1 23 23 ILE HD12 H 1 0.89 0.1 . 1 . . . . . . . . 4741 6 115 . 1 1 23 23 ILE HD13 H 1 0.89 0.1 . 1 . . . . . . . . 4741 6 116 . 1 1 24 24 ALA H H 1 7.94 0.1 . 1 . . . . . . . . 4741 6 117 . 1 1 24 24 ALA HA H 1 4.00 0.1 . 1 . . . . . . . . 4741 6 118 . 1 1 24 24 ALA HB1 H 1 1.51 0.1 . 1 . . . . . . . . 4741 6 119 . 1 1 24 24 ALA HB2 H 1 1.51 0.1 . 1 . . . . . . . . 4741 6 120 . 1 1 24 24 ALA HB3 H 1 1.51 0.1 . 1 . . . . . . . . 4741 6 121 . 1 1 25 25 TRP H H 1 8.03 0.1 . 1 . . . . . . . . 4741 6 122 . 1 1 25 25 TRP HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 6 123 . 1 1 25 25 TRP HB2 H 1 3.33 0.1 . 2 . . . . . . . . 4741 6 124 . 1 1 25 25 TRP HB3 H 1 3.59 0.1 . 2 . . . . . . . . 4741 6 125 . 1 1 25 25 TRP HE1 H 1 9.82 0.1 . 2 . . . . . . . . 4741 6 126 . 1 1 25 25 TRP HE3 H 1 7.16 0.1 . 3 . . . . . . . . 4741 6 127 . 1 1 26 26 LEU H H 1 8.39 0.1 . 1 . . . . . . . . 4741 6 128 . 1 1 26 26 LEU HA H 1 3.60 0.1 . 1 . . . . . . . . 4741 6 129 . 1 1 26 26 LEU HB2 H 1 1.48 0.1 . 2 . . . . . . . . 4741 6 130 . 1 1 26 26 LEU HB3 H 1 1.74 0.1 . 2 . . . . . . . . 4741 6 131 . 1 1 26 26 LEU HD11 H 1 0.76 0.1 . 2 . . . . . . . . 4741 6 132 . 1 1 26 26 LEU HD12 H 1 0.76 0.1 . 2 . . . . . . . . 4741 6 133 . 1 1 26 26 LEU HD13 H 1 0.76 0.1 . 2 . . . . . . . . 4741 6 134 . 1 1 27 27 VAL H H 1 8.38 0.1 . 1 . . . . . . . . 4741 6 135 . 1 1 27 27 VAL HA H 1 3.72 0.1 . 1 . . . . . . . . 4741 6 136 . 1 1 27 27 VAL HB H 1 2.16 0.1 . 1 . . . . . . . . 4741 6 137 . 1 1 27 27 VAL HG11 H 1 0.91 0.1 . 2 . . . . . . . . 4741 6 138 . 1 1 27 27 VAL HG12 H 1 0.91 0.1 . 2 . . . . . . . . 4741 6 139 . 1 1 27 27 VAL HG13 H 1 0.91 0.1 . 2 . . . . . . . . 4741 6 140 . 1 1 27 27 VAL HG21 H 1 1.01 0.1 . 2 . . . . . . . . 4741 6 141 . 1 1 27 27 VAL HG22 H 1 1.01 0.1 . 2 . . . . . . . . 4741 6 142 . 1 1 27 27 VAL HG23 H 1 1.01 0.1 . 2 . . . . . . . . 4741 6 143 . 1 1 28 28 LYS H H 1 7.99 0.1 . 1 . . . . . . . . 4741 6 144 . 1 1 28 28 LYS HA H 1 4.16 0.1 . 1 . . . . . . . . 4741 6 145 . 1 1 28 28 LYS HB2 H 1 1.88 0.1 . 2 . . . . . . . . 4741 6 146 . 1 1 28 28 LYS HG2 H 1 1.43 0.1 . 4 . . . . . . . . 4741 6 147 . 1 1 28 28 LYS HG3 H 1 1.50 0.1 . 4 . . . . . . . . 4741 6 148 . 1 1 28 28 LYS HD2 H 1 1.65 0.1 . 4 . . . . . . . . 4741 6 149 . 1 1 28 28 LYS HE2 H 1 2.93 0.1 . 2 . . . . . . . . 4741 6 150 . 1 1 28 28 LYS HZ1 H 1 7.51 0.1 . 1 . . . . . . . . 4741 6 151 . 1 1 28 28 LYS HZ2 H 1 7.51 0.1 . 1 . . . . . . . . 4741 6 152 . 1 1 28 28 LYS HZ3 H 1 7.51 0.1 . 1 . . . . . . . . 4741 6 153 . 1 1 29 29 GLY H H 1 7.96 0.1 . 1 . . . . . . . . 4741 6 154 . 1 1 29 29 GLY HA2 H 1 3.85 0.1 . 2 . . . . . . . . 4741 6 155 . 1 1 29 29 GLY HA3 H 1 3.69 0.1 . 1 . . . . . . . . 4741 6 156 . 1 1 30 30 ARG H H 1 7.71 0.1 . 1 . . . . . . . . 4741 6 157 . 1 1 30 30 ARG HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 6 158 . 1 1 30 30 ARG HB2 H 1 1.69 0.1 . 2 . . . . . . . . 4741 6 159 . 1 1 30 30 ARG HB3 H 1 1.77 0.1 . 2 . . . . . . . . 4741 6 160 . 1 1 30 30 ARG HG2 H 1 1.53 0.1 . 4 . . . . . . . . 4741 6 161 . 1 1 30 30 ARG HD2 H 1 3.05 0.1 . 2 . . . . . . . . 4741 6 162 . 1 1 30 30 ARG HH11 H 1 7.12 0.1 . 4 . . . . . . . . 4741 6 stop_ save_ ################################### # 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_assignment_sample7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample7 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 7 $sample_7 . 4741 7 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 HIS HA H 1 4.35 0.1 . 1 . . . . . . . . 4741 7 2 . 1 1 1 1 HIS HD1 H 1 8.70 0.1 . 1 . . . . . . . . 4741 7 3 . 1 1 1 1 HIS HE1 H 1 7.49 0.1 . 2 . . . . . . . . 4741 7 4 . 1 1 2 2 ALA H H 1 8.81 0.1 . 1 . . . . . . . . 4741 7 5 . 1 1 2 2 ALA HA H 1 4.46 0.1 . 1 . . . . . . . . 4741 7 6 . 1 1 2 2 ALA HB1 H 1 1.47 0.1 . 1 . . . . . . . . 4741 7 7 . 1 1 2 2 ALA HB2 H 1 1.47 0.1 . 1 . . . . . . . . 4741 7 8 . 1 1 2 2 ALA HB3 H 1 1.47 0.1 . 1 . . . . . . . . 4741 7 9 . 1 1 3 3 GLU H H 1 8.54 0.1 . 1 . . . . . . . . 4741 7 10 . 1 1 3 3 GLU HA H 1 4.54 0.1 . 1 . . . . . . . . 4741 7 11 . 1 1 3 3 GLU HB2 H 1 2.05 0.1 . 2 . . . . . . . . 4741 7 12 . 1 1 3 3 GLU HB3 H 1 2.22 0.1 . 2 . . . . . . . . 4741 7 13 . 1 1 3 3 GLU HG2 H 1 2.55 0.1 . 2 . . . . . . . . 4741 7 14 . 1 1 4 4 GLY H H 1 8.39 0.1 . 1 . . . . . . . . 4741 7 15 . 1 1 4 4 GLY HA2 H 1 4.06 0.1 . 2 . . . . . . . . 4741 7 16 . 1 1 5 5 THR H H 1 7.97 0.1 . 1 . . . . . . . . 4741 7 17 . 1 1 5 5 THR HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 7 18 . 1 1 5 5 THR HB H 1 4.28 0.1 . 1 . . . . . . . . 4741 7 19 . 1 1 5 5 THR HG21 H 1 1.22 0.1 . 1 . . . . . . . . 4741 7 20 . 1 1 5 5 THR HG22 H 1 1.22 0.1 . 1 . . . . . . . . 4741 7 21 . 1 1 5 5 THR HG23 H 1 1.22 0.1 . 1 . . . . . . . . 4741 7 22 . 1 1 6 6 PHE H H 1 8.38 0.1 . 1 . . . . . . . . 4741 7 23 . 1 1 6 6 PHE HA H 1 4.60 0.1 . 1 . . . . . . . . 4741 7 24 . 1 1 6 6 PHE HB2 H 1 3.19 0.1 . 2 . . . . . . . . 4741 7 25 . 1 1 7 7 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 7 26 . 1 1 7 7 THR HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 7 27 . 1 1 7 7 THR HB H 1 4.25 0.1 . 1 . . . . . . . . 4741 7 28 . 1 1 7 7 THR HG21 H 1 1.27 0.1 . 1 . . . . . . . . 4741 7 29 . 1 1 7 7 THR HG22 H 1 1.27 0.1 . 1 . . . . . . . . 4741 7 30 . 1 1 7 7 THR HG23 H 1 1.27 0.1 . 1 . . . . . . . . 4741 7 31 . 1 1 8 8 SER H H 1 8.08 0.1 . 1 . . . . . . . . 4741 7 32 . 1 1 8 8 SER HA H 1 4.38 0.1 . 1 . . . . . . . . 4741 7 33 . 1 1 8 8 SER HB2 H 1 3.96 0.1 . 2 . . . . . . . . 4741 7 34 . 1 1 8 8 SER HB3 H 1 4.02 0.1 . 2 . . . . . . . . 4741 7 35 . 1 1 9 9 ASP H H 1 8.35 0.1 . 1 . . . . . . . . 4741 7 36 . 1 1 9 9 ASP HA H 1 4.63 0.1 . 1 . . . . . . . . 4741 7 37 . 1 1 9 9 ASP HB2 H 1 2.90 0.1 . 2 . . . . . . . . 4741 7 38 . 1 1 9 9 ASP HB3 H 1 3.04 0.1 . 2 . . . . . . . . 4741 7 39 . 1 1 10 10 VAL H H 1 8.09 0.1 . 1 . . . . . . . . 4741 7 40 . 1 1 10 10 VAL HA H 1 3.82 0.1 . 1 . . . . . . . . 4741 7 41 . 1 1 10 10 VAL HB H 1 2.03 0.1 . 1 . . . . . . . . 4741 7 42 . 1 1 10 10 VAL HG11 H 1 0.87 0.1 . 2 . . . . . . . . 4741 7 43 . 1 1 10 10 VAL HG12 H 1 0.87 0.1 . 2 . . . . . . . . 4741 7 44 . 1 1 10 10 VAL HG13 H 1 0.87 0.1 . 2 . . . . . . . . 4741 7 45 . 1 1 10 10 VAL HG21 H 1 0.95 0.1 . 2 . . . . . . . . 4741 7 46 . 1 1 10 10 VAL HG22 H 1 0.95 0.1 . 2 . . . . . . . . 4741 7 47 . 1 1 10 10 VAL HG23 H 1 0.95 0.1 . 2 . . . . . . . . 4741 7 48 . 1 1 11 11 SER H H 1 8.14 0.1 . 1 . . . . . . . . 4741 7 49 . 1 1 11 11 SER HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 7 50 . 1 1 11 11 SER HB2 H 1 3.98 0.1 . 2 . . . . . . . . 4741 7 51 . 1 1 11 11 SER HB3 H 1 4.02 0.1 . 2 . . . . . . . . 4741 7 52 . 1 1 12 12 SER H H 1 7.99 0.1 . 1 . . . . . . . . 4741 7 53 . 1 1 12 12 SER HA H 1 4.30 0.1 . 1 . . . . . . . . 4741 7 54 . 1 1 12 12 SER HB2 H 1 3.98 0.1 . 2 . . . . . . . . 4741 7 55 . 1 1 12 12 SER HB3 H 1 4.05 0.1 . 2 . . . . . . . . 4741 7 56 . 1 1 13 13 TYR H H 1 8.00 0.1 . 1 . . . . . . . . 4741 7 57 . 1 1 13 13 TYR HA H 1 4.33 0.1 . 1 . . . . . . . . 4741 7 58 . 1 1 13 13 TYR HB2 H 1 3.22 0.1 . 2 . . . . . . . . 4741 7 59 . 1 1 13 13 TYR HB3 H 1 3.25 0.1 . 1 . . . . . . . . 4741 7 60 . 1 1 13 13 TYR HD1 H 1 7.10 0.1 . 3 . . . . . . . . 4741 7 61 . 1 1 13 13 TYR HE1 H 1 6.80 0.1 . 3 . . . . . . . . 4741 7 62 . 1 1 14 14 LEU H H 1 8.52 0.1 . 1 . . . . . . . . 4741 7 63 . 1 1 14 14 LEU HA H 1 3.96 0.1 . 1 . . . . . . . . 4741 7 64 . 1 1 14 14 LEU HB2 H 1 1.96 0.1 . 2 . . . . . . . . 4741 7 65 . 1 1 14 14 LEU HB3 H 1 1.53 0.1 . 2 . . . . . . . . 4741 7 66 . 1 1 14 14 LEU HG H 1 0.93 0.1 . 1 . . . . . . . . 4741 7 67 . 1 1 15 15 GLU H H 1 8.41 0.1 . 1 . . . . . . . . 4741 7 68 . 1 1 15 15 GLU HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 7 69 . 1 1 15 15 GLU HB2 H 1 2.24 0.1 . 2 . . . . . . . . 4741 7 70 . 1 1 15 15 GLU HG2 H 1 2.47 0.1 . 2 . . . . . . . . 4741 7 71 . 1 1 15 15 GLU HG3 H 1 2.67 0.1 . 2 . . . . . . . . 4741 7 72 . 1 1 16 16 GLY H H 1 8.03 0.1 . 1 . . . . . . . . 4741 7 73 . 1 1 16 16 GLY HA2 H 1 3.92 0.1 . 2 . . . . . . . . 4741 7 74 . 1 1 17 17 GLN H H 1 7.95 0.1 . 1 . . . . . . . . 4741 7 75 . 1 1 17 17 GLN HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 7 76 . 1 1 17 17 GLN HB2 H 1 2.09 0.1 . 2 . . . . . . . . 4741 7 77 . 1 1 17 17 GLN HG2 H 1 2.15 0.1 . 2 . . . . . . . . 4741 7 78 . 1 1 18 18 ALA H H 1 8.21 0.1 . 1 . . . . . . . . 4741 7 79 . 1 1 18 18 ALA HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 7 80 . 1 1 18 18 ALA HB1 H 1 1.50 0.1 . 1 . . . . . . . . 4741 7 81 . 1 1 18 18 ALA HB2 H 1 1.50 0.1 . 1 . . . . . . . . 4741 7 82 . 1 1 18 18 ALA HB3 H 1 1.50 0.1 . 1 . . . . . . . . 4741 7 83 . 1 1 19 19 ALA H H 1 8.10 0.1 . 1 . . . . . . . . 4741 7 84 . 1 1 19 19 ALA HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 7 85 . 1 1 19 19 ALA HB1 H 1 1.56 0.1 . 1 . . . . . . . . 4741 7 86 . 1 1 19 19 ALA HB2 H 1 1.56 0.1 . 1 . . . . . . . . 4741 7 87 . 1 1 19 19 ALA HB3 H 1 1.56 0.1 . 1 . . . . . . . . 4741 7 88 . 1 1 20 20 LYS H H 1 7.78 0.1 . 1 . . . . . . . . 4741 7 89 . 1 1 20 20 LYS HA H 1 4.00 0.1 . 1 . . . . . . . . 4741 7 90 . 1 1 20 20 LYS HB2 H 1 1.96 0.1 . 2 . . . . . . . . 4741 7 91 . 1 1 20 20 LYS HG2 H 1 1.54 0.1 . 4 . . . . . . . . 4741 7 92 . 1 1 20 20 LYS HD2 H 1 1.73 0.1 . 4 . . . . . . . . 4741 7 93 . 1 1 20 20 LYS HE2 H 1 2.97 0.1 . 2 . . . . . . . . 4741 7 94 . 1 1 20 20 LYS HZ1 H 1 7.58 0.1 . 1 . . . . . . . . 4741 7 95 . 1 1 20 20 LYS HZ2 H 1 7.58 0.1 . 1 . . . . . . . . 4741 7 96 . 1 1 20 20 LYS HZ3 H 1 7.58 0.1 . 1 . . . . . . . . 4741 7 97 . 1 1 21 21 GLU H H 1 8.00 0.1 . 1 . . . . . . . . 4741 7 98 . 1 1 21 21 GLU HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 7 99 . 1 1 21 21 GLU HB2 H 1 2.26 0.1 . 2 . . . . . . . . 4741 7 100 . 1 1 21 21 GLU HG2 H 1 2.49 0.1 . 2 . . . . . . . . 4741 7 101 . 1 1 21 21 GLU HG3 H 1 2.63 0.1 . 2 . . . . . . . . 4741 7 102 . 1 1 22 22 PHE H H 1 8.26 0.1 . 1 . . . . . . . . 4741 7 103 . 1 1 22 22 PHE HA H 1 4.44 0.1 . 1 . . . . . . . . 4741 7 104 . 1 1 22 22 PHE HB2 H 1 3.33 0.1 . 2 . . . . . . . . 4741 7 105 . 1 1 22 22 PHE HB3 H 1 3.29 0.1 . 2 . . . . . . . . 4741 7 106 . 1 1 23 23 ILE H H 1 8.48 0.1 . 1 . . . . . . . . 4741 7 107 . 1 1 23 23 ILE HA H 1 3.67 0.1 . 1 . . . . . . . . 4741 7 108 . 1 1 23 23 ILE HB H 1 2.00 0.1 . 1 . . . . . . . . 4741 7 109 . 1 1 23 23 ILE HG12 H 1 1.38 0.1 . 2 . . . . . . . . 4741 7 110 . 1 1 23 23 ILE HG21 H 1 0.95 0.1 . 1 . . . . . . . . 4741 7 111 . 1 1 23 23 ILE HG22 H 1 0.95 0.1 . 1 . . . . . . . . 4741 7 112 . 1 1 23 23 ILE HG23 H 1 0.95 0.1 . 1 . . . . . . . . 4741 7 113 . 1 1 23 23 ILE HD11 H 1 0.90 0.1 . 1 . . . . . . . . 4741 7 114 . 1 1 23 23 ILE HD12 H 1 0.90 0.1 . 1 . . . . . . . . 4741 7 115 . 1 1 23 23 ILE HD13 H 1 0.90 0.1 . 1 . . . . . . . . 4741 7 116 . 1 1 24 24 ALA H H 1 7.97 0.1 . 1 . . . . . . . . 4741 7 117 . 1 1 24 24 ALA HA H 1 4.02 0.1 . 1 . . . . . . . . 4741 7 118 . 1 1 24 24 ALA HB1 H 1 1.53 0.1 . 1 . . . . . . . . 4741 7 119 . 1 1 24 24 ALA HB2 H 1 1.53 0.1 . 1 . . . . . . . . 4741 7 120 . 1 1 24 24 ALA HB3 H 1 1.53 0.1 . 1 . . . . . . . . 4741 7 121 . 1 1 25 25 TRP H H 1 8.05 0.1 . 1 . . . . . . . . 4741 7 122 . 1 1 25 25 TRP HA H 1 4.21 0.1 . 1 . . . . . . . . 4741 7 123 . 1 1 25 25 TRP HB2 H 1 3.34 0.1 . 2 . . . . . . . . 4741 7 124 . 1 1 25 25 TRP HB3 H 1 3.60 0.1 . 2 . . . . . . . . 4741 7 125 . 1 1 25 25 TRP HE1 H 1 9.78 0.1 . 2 . . . . . . . . 4741 7 126 . 1 1 25 25 TRP HE3 H 1 7.18 0.1 . 3 . . . . . . . . 4741 7 127 . 1 1 26 26 LEU H H 1 8.40 0.1 . 1 . . . . . . . . 4741 7 128 . 1 1 26 26 LEU HA H 1 3.62 0.1 . 1 . . . . . . . . 4741 7 129 . 1 1 26 26 LEU HB2 H 1 1.50 0.1 . 2 . . . . . . . . 4741 7 130 . 1 1 26 26 LEU HB3 H 1 1.76 0.1 . 2 . . . . . . . . 4741 7 131 . 1 1 26 26 LEU HD11 H 1 0.78 0.1 . 2 . . . . . . . . 4741 7 132 . 1 1 26 26 LEU HD12 H 1 0.78 0.1 . 2 . . . . . . . . 4741 7 133 . 1 1 26 26 LEU HD13 H 1 0.78 0.1 . 2 . . . . . . . . 4741 7 134 . 1 1 27 27 VAL H H 1 8.40 0.1 . 1 . . . . . . . . 4741 7 135 . 1 1 27 27 VAL HA H 1 3.74 0.1 . 1 . . . . . . . . 4741 7 136 . 1 1 27 27 VAL HB H 1 2.17 0.1 . 1 . . . . . . . . 4741 7 137 . 1 1 27 27 VAL HG11 H 1 0.92 0.1 . 2 . . . . . . . . 4741 7 138 . 1 1 27 27 VAL HG12 H 1 0.92 0.1 . 2 . . . . . . . . 4741 7 139 . 1 1 27 27 VAL HG13 H 1 0.92 0.1 . 2 . . . . . . . . 4741 7 140 . 1 1 27 27 VAL HG21 H 1 1.03 0.1 . 2 . . . . . . . . 4741 7 141 . 1 1 27 27 VAL HG22 H 1 1.03 0.1 . 2 . . . . . . . . 4741 7 142 . 1 1 27 27 VAL HG23 H 1 1.03 0.1 . 2 . . . . . . . . 4741 7 143 . 1 1 28 28 LYS H H 1 8.03 0.1 . 1 . . . . . . . . 4741 7 144 . 1 1 28 28 LYS HA H 1 4.18 0.1 . 1 . . . . . . . . 4741 7 145 . 1 1 28 28 LYS HB2 H 1 1.90 0.1 . 2 . . . . . . . . 4741 7 146 . 1 1 28 28 LYS HG2 H 1 1.45 0.1 . 4 . . . . . . . . 4741 7 147 . 1 1 28 28 LYS HG3 H 1 1.50 0.1 . 4 . . . . . . . . 4741 7 148 . 1 1 28 28 LYS HD2 H 1 1.66 0.1 . 4 . . . . . . . . 4741 7 149 . 1 1 28 28 LYS HE2 H 1 2.93 0.1 . 2 . . . . . . . . 4741 7 150 . 1 1 28 28 LYS HZ1 H 1 7.50 0.1 . 1 . . . . . . . . 4741 7 151 . 1 1 28 28 LYS HZ2 H 1 7.50 0.1 . 1 . . . . . . . . 4741 7 152 . 1 1 28 28 LYS HZ3 H 1 7.50 0.1 . 1 . . . . . . . . 4741 7 153 . 1 1 29 29 GLY H H 1 7.98 0.1 . 1 . . . . . . . . 4741 7 154 . 1 1 29 29 GLY HA2 H 1 3.69 0.1 . 2 . . . . . . . . 4741 7 155 . 1 1 29 29 GLY HA3 H 1 3.87 0.1 . 1 . . . . . . . . 4741 7 156 . 1 1 30 30 ARG H H 1 7.71 0.1 . 1 . . . . . . . . 4741 7 157 . 1 1 30 30 ARG HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 7 158 . 1 1 30 30 ARG HB2 H 1 1.72 0.1 . 2 . . . . . . . . 4741 7 159 . 1 1 30 30 ARG HB3 H 1 1.77 0.1 . 2 . . . . . . . . 4741 7 160 . 1 1 30 30 ARG HG2 H 1 1.55 0.1 . 4 . . . . . . . . 4741 7 161 . 1 1 30 30 ARG HD2 H 1 3.07 0.1 . 2 . . . . . . . . 4741 7 162 . 1 1 30 30 ARG HH11 H 1 7.13 0.1 . 4 . . . . . . . . 4741 7 stop_ save_ ################################### # 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_assignment_sample8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample8 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 8 $sample_8 . 4741 8 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 HIS HA H 1 4.37 0.1 . 1 . . . . . . . . 4741 8 2 . 1 1 1 1 HIS HB2 H 1 3.46 0.1 . 1 . . . . . . . . 4741 8 3 . 1 1 1 1 HIS HD1 H 1 8.70 0.1 . 1 . . . . . . . . 4741 8 4 . 1 1 1 1 HIS HE1 H 1 7.50 0.1 . 2 . . . . . . . . 4741 8 5 . 1 1 2 2 ALA H H 1 8.82 0.1 . 1 . . . . . . . . 4741 8 6 . 1 1 2 2 ALA HA H 1 4.47 0.1 . 1 . . . . . . . . 4741 8 7 . 1 1 2 2 ALA HB1 H 1 1.48 0.1 . 1 . . . . . . . . 4741 8 8 . 1 1 2 2 ALA HB2 H 1 1.48 0.1 . 1 . . . . . . . . 4741 8 9 . 1 1 2 2 ALA HB3 H 1 1.48 0.1 . 1 . . . . . . . . 4741 8 10 . 1 1 3 3 GLU H H 1 8.53 0.1 . 1 . . . . . . . . 4741 8 11 . 1 1 3 3 GLU HA H 1 4.56 0.1 . 1 . . . . . . . . 4741 8 12 . 1 1 3 3 GLU HB2 H 1 2.06 0.1 . 2 . . . . . . . . 4741 8 13 . 1 1 3 3 GLU HB3 H 1 2.23 0.1 . 2 . . . . . . . . 4741 8 14 . 1 1 3 3 GLU HG2 H 1 2.57 0.1 . 2 . . . . . . . . 4741 8 15 . 1 1 4 4 GLY H H 1 8.38 0.1 . 1 . . . . . . . . 4741 8 16 . 1 1 4 4 GLY HA2 H 1 4.08 0.1 . 2 . . . . . . . . 4741 8 17 . 1 1 5 5 THR H H 1 7.98 0.1 . 1 . . . . . . . . 4741 8 18 . 1 1 5 5 THR HA H 1 4.40 0.1 . 1 . . . . . . . . 4741 8 19 . 1 1 5 5 THR HB H 1 4.31 0.1 . 1 . . . . . . . . 4741 8 20 . 1 1 5 5 THR HG21 H 1 1.24 0.1 . 1 . . . . . . . . 4741 8 21 . 1 1 5 5 THR HG22 H 1 1.24 0.1 . 1 . . . . . . . . 4741 8 22 . 1 1 5 5 THR HG23 H 1 1.24 0.1 . 1 . . . . . . . . 4741 8 23 . 1 1 6 6 PHE H H 1 8.38 0.1 . 1 . . . . . . . . 4741 8 24 . 1 1 6 6 PHE HA H 1 4.60 0.1 . 1 . . . . . . . . 4741 8 25 . 1 1 6 6 PHE HB2 H 1 3.21 0.1 . 2 . . . . . . . . 4741 8 26 . 1 1 6 6 PHE HB3 H 1 3.20 0.1 . 2 . . . . . . . . 4741 8 27 . 1 1 6 6 PHE HD1 H 1 7.27 0.1 . 3 . . . . . . . . 4741 8 28 . 1 1 7 7 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 8 29 . 1 1 7 7 THR HA H 1 4.09 0.1 . 1 . . . . . . . . 4741 8 30 . 1 1 7 7 THR HB H 1 4.26 0.1 . 1 . . . . . . . . 4741 8 31 . 1 1 7 7 THR HG21 H 1 1.29 0.1 . 1 . . . . . . . . 4741 8 32 . 1 1 7 7 THR HG22 H 1 1.29 0.1 . 1 . . . . . . . . 4741 8 33 . 1 1 7 7 THR HG23 H 1 1.29 0.1 . 1 . . . . . . . . 4741 8 34 . 1 1 8 8 SER H H 1 8.08 0.1 . 1 . . . . . . . . 4741 8 35 . 1 1 8 8 SER HA H 1 4.38 0.1 . 1 . . . . . . . . 4741 8 36 . 1 1 8 8 SER HB2 H 1 3.97 0.1 . 2 . . . . . . . . 4741 8 37 . 1 1 8 8 SER HB3 H 1 4.04 0.1 . 2 . . . . . . . . 4741 8 38 . 1 1 9 9 ASP H H 1 8.36 0.1 . 1 . . . . . . . . 4741 8 39 . 1 1 9 9 ASP HA H 1 4.64 0.1 . 1 . . . . . . . . 4741 8 40 . 1 1 9 9 ASP HB2 H 1 2.92 0.1 . 2 . . . . . . . . 4741 8 41 . 1 1 9 9 ASP HB3 H 1 3.06 0.1 . 2 . . . . . . . . 4741 8 42 . 1 1 10 10 VAL H H 1 8.11 0.1 . 1 . . . . . . . . 4741 8 43 . 1 1 10 10 VAL HA H 1 3.82 0.1 . 1 . . . . . . . . 4741 8 44 . 1 1 10 10 VAL HB H 1 2.03 0.1 . 1 . . . . . . . . 4741 8 45 . 1 1 10 10 VAL HG11 H 1 0.88 0.1 . 2 . . . . . . . . 4741 8 46 . 1 1 10 10 VAL HG12 H 1 0.88 0.1 . 2 . . . . . . . . 4741 8 47 . 1 1 10 10 VAL HG13 H 1 0.88 0.1 . 2 . . . . . . . . 4741 8 48 . 1 1 10 10 VAL HG21 H 1 0.97 0.1 . 2 . . . . . . . . 4741 8 49 . 1 1 10 10 VAL HG22 H 1 0.97 0.1 . 2 . . . . . . . . 4741 8 50 . 1 1 10 10 VAL HG23 H 1 0.97 0.1 . 2 . . . . . . . . 4741 8 51 . 1 1 11 11 SER H H 1 8.15 0.1 . 1 . . . . . . . . 4741 8 52 . 1 1 11 11 SER HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 8 53 . 1 1 11 11 SER HB2 H 1 4.00 0.1 . 2 . . . . . . . . 4741 8 54 . 1 1 11 11 SER HB3 H 1 4.04 0.1 . 2 . . . . . . . . 4741 8 55 . 1 1 12 12 SER H H 1 7.99 0.1 . 1 . . . . . . . . 4741 8 56 . 1 1 12 12 SER HA H 1 4.31 0.1 . 1 . . . . . . . . 4741 8 57 . 1 1 12 12 SER HB2 H 1 4.00 0.1 . 2 . . . . . . . . 4741 8 58 . 1 1 12 12 SER HB3 H 1 4.08 0.1 . 2 . . . . . . . . 4741 8 59 . 1 1 13 13 TYR H H 1 8.02 0.1 . 1 . . . . . . . . 4741 8 60 . 1 1 13 13 TYR HA H 1 4.34 0.1 . 1 . . . . . . . . 4741 8 61 . 1 1 13 13 TYR HB2 H 1 3.24 0.1 . 2 . . . . . . . . 4741 8 62 . 1 1 13 13 TYR HB3 H 1 3.28 0.1 . 1 . . . . . . . . 4741 8 63 . 1 1 13 13 TYR HD1 H 1 7.12 0.1 . 3 . . . . . . . . 4741 8 64 . 1 1 13 13 TYR HE1 H 1 6.82 0.1 . 3 . . . . . . . . 4741 8 65 . 1 1 14 14 LEU H H 1 8.56 0.1 . 1 . . . . . . . . 4741 8 66 . 1 1 14 14 LEU HA H 1 3.96 0.1 . 1 . . . . . . . . 4741 8 67 . 1 1 14 14 LEU HB2 H 1 1.99 0.1 . 2 . . . . . . . . 4741 8 68 . 1 1 14 14 LEU HB3 H 1 1.56 0.1 . 2 . . . . . . . . 4741 8 69 . 1 1 14 14 LEU HG H 1 0.95 0.1 . 1 . . . . . . . . 4741 8 70 . 1 1 14 14 LEU HD11 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 71 . 1 1 14 14 LEU HD12 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 72 . 1 1 14 14 LEU HD13 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 73 . 1 1 14 14 LEU HD21 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 74 . 1 1 14 14 LEU HD22 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 75 . 1 1 14 14 LEU HD23 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 76 . 1 1 15 15 GLU H H 1 8.45 0.1 . 1 . . . . . . . . 4741 8 77 . 1 1 15 15 GLU HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 8 78 . 1 1 15 15 GLU HB2 H 1 2.25 0.1 . 2 . . . . . . . . 4741 8 79 . 1 1 15 15 GLU HB3 H 1 2.18 0.1 . 2 . . . . . . . . 4741 8 80 . 1 1 15 15 GLU HG2 H 1 2.48 0.1 . 2 . . . . . . . . 4741 8 81 . 1 1 15 15 GLU HG3 H 1 2.69 0.1 . 2 . . . . . . . . 4741 8 82 . 1 1 16 16 GLY H H 1 8.05 0.1 . 1 . . . . . . . . 4741 8 83 . 1 1 16 16 GLY HA2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 8 84 . 1 1 17 17 GLN H H 1 7.97 0.1 . 1 . . . . . . . . 4741 8 85 . 1 1 17 17 GLN HA H 1 4.09 0.1 . 1 . . . . . . . . 4741 8 86 . 1 1 17 17 GLN HB2 H 1 2.10 0.1 . 2 . . . . . . . . 4741 8 87 . 1 1 17 17 GLN HG2 H 1 2.16 0.1 . 2 . . . . . . . . 4741 8 88 . 1 1 18 18 ALA H H 1 8.22 0.1 . 1 . . . . . . . . 4741 8 89 . 1 1 18 18 ALA HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 8 90 . 1 1 18 18 ALA HB1 H 1 1.52 0.1 . 1 . . . . . . . . 4741 8 91 . 1 1 18 18 ALA HB2 H 1 1.52 0.1 . 1 . . . . . . . . 4741 8 92 . 1 1 18 18 ALA HB3 H 1 1.52 0.1 . 1 . . . . . . . . 4741 8 93 . 1 1 19 19 ALA H H 1 8.13 0.1 . 1 . . . . . . . . 4741 8 94 . 1 1 19 19 ALA HA H 1 4.21 0.1 . 1 . . . . . . . . 4741 8 95 . 1 1 19 19 ALA HB1 H 1 1.59 0.1 . 1 . . . . . . . . 4741 8 96 . 1 1 19 19 ALA HB2 H 1 1.59 0.1 . 1 . . . . . . . . 4741 8 97 . 1 1 19 19 ALA HB3 H 1 1.59 0.1 . 1 . . . . . . . . 4741 8 98 . 1 1 20 20 LYS H H 1 7.80 0.1 . 1 . . . . . . . . 4741 8 99 . 1 1 20 20 LYS HA H 1 4.02 0.1 . 1 . . . . . . . . 4741 8 100 . 1 1 20 20 LYS HB2 H 1 1.98 0.1 . 2 . . . . . . . . 4741 8 101 . 1 1 20 20 LYS HG2 H 1 1.47 0.1 . 4 . . . . . . . . 4741 8 102 . 1 1 20 20 LYS HG3 H 1 1.55 0.1 . 4 . . . . . . . . 4741 8 103 . 1 1 20 20 LYS HD2 H 1 1.74 0.1 . 4 . . . . . . . . 4741 8 104 . 1 1 20 20 LYS HE2 H 1 2.99 0.1 . 2 . . . . . . . . 4741 8 105 . 1 1 20 20 LYS HZ1 H 1 7.60 0.1 . 1 . . . . . . . . 4741 8 106 . 1 1 20 20 LYS HZ2 H 1 7.60 0.1 . 1 . . . . . . . . 4741 8 107 . 1 1 20 20 LYS HZ3 H 1 7.60 0.1 . 1 . . . . . . . . 4741 8 108 . 1 1 21 21 GLU H H 1 8.01 0.1 . 1 . . . . . . . . 4741 8 109 . 1 1 21 21 GLU HA H 1 4.13 0.1 . 1 . . . . . . . . 4741 8 110 . 1 1 21 21 GLU HB2 H 1 2.28 0.1 . 2 . . . . . . . . 4741 8 111 . 1 1 21 21 GLU HB3 H 1 2.20 0.1 . 1 . . . . . . . . 4741 8 112 . 1 1 21 21 GLU HG2 H 1 2.50 0.1 . 2 . . . . . . . . 4741 8 113 . 1 1 21 21 GLU HG3 H 1 2.65 0.1 . 2 . . . . . . . . 4741 8 114 . 1 1 22 22 PHE H H 1 8.28 0.1 . 1 . . . . . . . . 4741 8 115 . 1 1 22 22 PHE HA H 1 4.46 0.1 . 1 . . . . . . . . 4741 8 116 . 1 1 22 22 PHE HB2 H 1 3.36 0.1 . 2 . . . . . . . . 4741 8 117 . 1 1 22 22 PHE HB3 H 1 3.30 0.1 . 2 . . . . . . . . 4741 8 118 . 1 1 22 22 PHE HD1 H 1 7.24 0.1 . 3 . . . . . . . . 4741 8 119 . 1 1 22 22 PHE HE1 H 1 7.32 0.1 . 3 . . . . . . . . 4741 8 120 . 1 1 22 22 PHE HZ H 1 7.07 0.1 . 1 . . . . . . . . 4741 8 121 . 1 1 23 23 ILE H H 1 8.50 0.1 . 1 . . . . . . . . 4741 8 122 . 1 1 23 23 ILE HA H 1 3.68 0.1 . 1 . . . . . . . . 4741 8 123 . 1 1 23 23 ILE HB H 1 2.02 0.1 . 1 . . . . . . . . 4741 8 124 . 1 1 23 23 ILE HG12 H 1 1.39 0.1 . 2 . . . . . . . . 4741 8 125 . 1 1 23 23 ILE HG13 H 1 1.21 0.1 . 2 . . . . . . . . 4741 8 126 . 1 1 23 23 ILE HG21 H 1 0.96 0.1 . 1 . . . . . . . . 4741 8 127 . 1 1 23 23 ILE HG22 H 1 0.96 0.1 . 1 . . . . . . . . 4741 8 128 . 1 1 23 23 ILE HG23 H 1 0.96 0.1 . 1 . . . . . . . . 4741 8 129 . 1 1 23 23 ILE HD11 H 1 0.92 0.1 . 1 . . . . . . . . 4741 8 130 . 1 1 23 23 ILE HD12 H 1 0.92 0.1 . 1 . . . . . . . . 4741 8 131 . 1 1 23 23 ILE HD13 H 1 0.92 0.1 . 1 . . . . . . . . 4741 8 132 . 1 1 24 24 ALA H H 1 7.99 0.1 . 1 . . . . . . . . 4741 8 133 . 1 1 24 24 ALA HA H 1 4.02 0.1 . 1 . . . . . . . . 4741 8 134 . 1 1 24 24 ALA HB1 H 1 1.55 0.1 . 1 . . . . . . . . 4741 8 135 . 1 1 24 24 ALA HB2 H 1 1.55 0.1 . 1 . . . . . . . . 4741 8 136 . 1 1 24 24 ALA HB3 H 1 1.55 0.1 . 1 . . . . . . . . 4741 8 137 . 1 1 25 25 TRP H H 1 8.07 0.1 . 1 . . . . . . . . 4741 8 138 . 1 1 25 25 TRP HA H 1 4.22 0.1 . 1 . . . . . . . . 4741 8 139 . 1 1 25 25 TRP HB2 H 1 3.36 0.1 . 2 . . . . . . . . 4741 8 140 . 1 1 25 25 TRP HB3 H 1 3.62 0.1 . 2 . . . . . . . . 4741 8 141 . 1 1 25 25 TRP HD1 H 1 7.19 0.1 . 1 . . . . . . . . 4741 8 142 . 1 1 25 25 TRP HE1 H 1 9.76 0.1 . 2 . . . . . . . . 4741 8 143 . 1 1 25 25 TRP HE3 H 1 7.43 0.1 . 3 . . . . . . . . 4741 8 144 . 1 1 25 25 TRP HZ2 H 1 7.46 0.1 . 3 . . . . . . . . 4741 8 145 . 1 1 26 26 LEU H H 1 8.42 0.1 . 1 . . . . . . . . 4741 8 146 . 1 1 26 26 LEU HA H 1 3.64 0.1 . 1 . . . . . . . . 4741 8 147 . 1 1 26 26 LEU HB2 H 1 1.51 0.1 . 2 . . . . . . . . 4741 8 148 . 1 1 26 26 LEU HB3 H 1 1.79 0.1 . 2 . . . . . . . . 4741 8 149 . 1 1 26 26 LEU HD11 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 150 . 1 1 26 26 LEU HD12 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 151 . 1 1 26 26 LEU HD13 H 1 0.79 0.1 . 2 . . . . . . . . 4741 8 152 . 1 1 26 26 LEU HD21 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 153 . 1 1 26 26 LEU HD22 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 154 . 1 1 26 26 LEU HD23 H 1 0.81 0.1 . 2 . . . . . . . . 4741 8 155 . 1 1 27 27 VAL H H 1 8.42 0.1 . 1 . . . . . . . . 4741 8 156 . 1 1 27 27 VAL HA H 1 3.75 0.1 . 1 . . . . . . . . 4741 8 157 . 1 1 27 27 VAL HB H 1 2.18 0.1 . 1 . . . . . . . . 4741 8 158 . 1 1 27 27 VAL HG11 H 1 0.94 0.1 . 2 . . . . . . . . 4741 8 159 . 1 1 27 27 VAL HG12 H 1 0.94 0.1 . 2 . . . . . . . . 4741 8 160 . 1 1 27 27 VAL HG13 H 1 0.94 0.1 . 2 . . . . . . . . 4741 8 161 . 1 1 27 27 VAL HG21 H 1 1.05 0.1 . 2 . . . . . . . . 4741 8 162 . 1 1 27 27 VAL HG22 H 1 1.05 0.1 . 2 . . . . . . . . 4741 8 163 . 1 1 27 27 VAL HG23 H 1 1.05 0.1 . 2 . . . . . . . . 4741 8 164 . 1 1 28 28 LYS H H 1 8.06 0.1 . 1 . . . . . . . . 4741 8 165 . 1 1 28 28 LYS HA H 1 4.17 0.1 . 1 . . . . . . . . 4741 8 166 . 1 1 28 28 LYS HB2 H 1 1.91 0.1 . 2 . . . . . . . . 4741 8 167 . 1 1 28 28 LYS HB3 H 1 2.01 0.1 . 1 . . . . . . . . 4741 8 168 . 1 1 28 28 LYS HG2 H 1 1.45 0.1 . 4 . . . . . . . . 4741 8 169 . 1 1 28 28 LYS HG3 H 1 1.53 0.1 . 4 . . . . . . . . 4741 8 170 . 1 1 28 28 LYS HD2 H 1 1.67 0.1 . 4 . . . . . . . . 4741 8 171 . 1 1 28 28 LYS HE2 H 1 2.94 0.1 . 2 . . . . . . . . 4741 8 172 . 1 1 28 28 LYS HZ1 H 1 7.51 0.1 . 1 . . . . . . . . 4741 8 173 . 1 1 28 28 LYS HZ2 H 1 7.51 0.1 . 1 . . . . . . . . 4741 8 174 . 1 1 28 28 LYS HZ3 H 1 7.51 0.1 . 1 . . . . . . . . 4741 8 175 . 1 1 29 29 GLY H H 1 8.00 0.1 . 1 . . . . . . . . 4741 8 176 . 1 1 29 29 GLY HA2 H 1 3.88 0.1 . 2 . . . . . . . . 4741 8 177 . 1 1 29 29 GLY HA3 H 1 3.71 0.1 . 1 . . . . . . . . 4741 8 178 . 1 1 30 30 ARG H H 1 7.72 0.1 . 1 . . . . . . . . 4741 8 179 . 1 1 30 30 ARG HA H 1 4.14 0.1 . 1 . . . . . . . . 4741 8 180 . 1 1 30 30 ARG HB2 H 1 1.74 0.1 . 2 . . . . . . . . 4741 8 181 . 1 1 30 30 ARG HB3 H 1 1.79 0.1 . 2 . . . . . . . . 4741 8 182 . 1 1 30 30 ARG HG2 H 1 1.58 0.1 . 4 . . . . . . . . 4741 8 183 . 1 1 30 30 ARG HD2 H 1 3.08 0.1 . 2 . . . . . . . . 4741 8 184 . 1 1 30 30 ARG HH11 H 1 7.21 0.1 . 4 . . . . . . . . 4741 8 185 . 1 1 30 30 ARG HH21 H 1 6.77 0.1 . 4 . . . . . . . . 4741 8 stop_ save_ ################################### # 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_assignment_sample9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_sample9 _Assigned_chem_shift_list.Entry_ID 4741 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $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 . . 9 $sample_9 . 4741 9 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 HIS HA H 1 4.37 0.1 . 1 . . . . . . . . 4741 9 2 . 1 1 1 1 HIS HB2 H 1 3.46 0.1 . 2 . . . . . . . . 4741 9 3 . 1 1 1 1 HIS HD1 H 1 8.70 0.1 . 1 . . . . . . . . 4741 9 4 . 1 1 1 1 HIS HE1 H 1 7.49 0.1 . 2 . . . . . . . . 4741 9 5 . 1 1 2 2 ALA H H 1 8.81 0.1 . 1 . . . . . . . . 4741 9 6 . 1 1 2 2 ALA HA H 1 4.46 0.1 . 1 . . . . . . . . 4741 9 7 . 1 1 2 2 ALA HB1 H 1 1.48 0.1 . 1 . . . . . . . . 4741 9 8 . 1 1 2 2 ALA HB2 H 1 1.48 0.1 . 1 . . . . . . . . 4741 9 9 . 1 1 2 2 ALA HB3 H 1 1.48 0.1 . 1 . . . . . . . . 4741 9 10 . 1 1 3 3 GLU H H 1 8.55 0.1 . 1 . . . . . . . . 4741 9 11 . 1 1 3 3 GLU HA H 1 4.55 0.1 . 1 . . . . . . . . 4741 9 12 . 1 1 3 3 GLU HB2 H 1 2.06 0.1 . 2 . . . . . . . . 4741 9 13 . 1 1 3 3 GLU HB3 H 1 2.21 0.1 . 2 . . . . . . . . 4741 9 14 . 1 1 3 3 GLU HG2 H 1 2.55 0.1 . 2 . . . . . . . . 4741 9 15 . 1 1 4 4 GLY H H 1 8.39 0.1 . 1 . . . . . . . . 4741 9 16 . 1 1 4 4 GLY HA2 H 1 4.07 0.1 . 2 . . . . . . . . 4741 9 17 . 1 1 4 4 GLY HA3 H 1 4.00 0.1 . 2 . . . . . . . . 4741 9 18 . 1 1 5 5 THR H H 1 7.96 0.1 . 1 . . . . . . . . 4741 9 19 . 1 1 5 5 THR HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 9 20 . 1 1 5 5 THR HB H 1 4.29 0.1 . 1 . . . . . . . . 4741 9 21 . 1 1 5 5 THR HG21 H 1 1.23 0.1 . 1 . . . . . . . . 4741 9 22 . 1 1 5 5 THR HG22 H 1 1.23 0.1 . 1 . . . . . . . . 4741 9 23 . 1 1 5 5 THR HG23 H 1 1.23 0.1 . 1 . . . . . . . . 4741 9 24 . 1 1 6 6 PHE H H 1 8.36 0.1 . 1 . . . . . . . . 4741 9 25 . 1 1 6 6 PHE HA H 1 4.60 0.1 . 1 . . . . . . . . 4741 9 26 . 1 1 6 6 PHE HB2 H 1 3.21 0.1 . 2 . . . . . . . . 4741 9 27 . 1 1 6 6 PHE HB3 H 1 3.03 0.1 . 2 . . . . . . . . 4741 9 28 . 1 1 7 7 THR H H 1 7.94 0.1 . 1 . . . . . . . . 4741 9 29 . 1 1 7 7 THR HA H 1 4.10 0.1 . 1 . . . . . . . . 4741 9 30 . 1 1 7 7 THR HB H 1 4.26 0.1 . 1 . . . . . . . . 4741 9 31 . 1 1 7 7 THR HG21 H 1 1.28 0.1 . 1 . . . . . . . . 4741 9 32 . 1 1 7 7 THR HG22 H 1 1.28 0.1 . 1 . . . . . . . . 4741 9 33 . 1 1 7 7 THR HG23 H 1 1.28 0.1 . 1 . . . . . . . . 4741 9 34 . 1 1 8 8 SER H H 1 8.09 0.1 . 1 . . . . . . . . 4741 9 35 . 1 1 8 8 SER HA H 1 4.39 0.1 . 1 . . . . . . . . 4741 9 36 . 1 1 8 8 SER HB2 H 1 3.96 0.1 . 2 . . . . . . . . 4741 9 37 . 1 1 8 8 SER HB3 H 1 4.03 0.1 . 2 . . . . . . . . 4741 9 38 . 1 1 9 9 ASP H H 1 8.36 0.1 . 1 . . . . . . . . 4741 9 39 . 1 1 9 9 ASP HA H 1 4.64 0.1 . 1 . . . . . . . . 4741 9 40 . 1 1 9 9 ASP HB2 H 1 2.90 0.1 . 2 . . . . . . . . 4741 9 41 . 1 1 9 9 ASP HB3 H 1 3.03 0.1 . 2 . . . . . . . . 4741 9 42 . 1 1 10 10 VAL H H 1 8.11 0.1 . 1 . . . . . . . . 4741 9 43 . 1 1 10 10 VAL HA H 1 3.83 0.1 . 1 . . . . . . . . 4741 9 44 . 1 1 10 10 VAL HB H 1 2.05 0.1 . 1 . . . . . . . . 4741 9 45 . 1 1 10 10 VAL HG11 H 1 0.88 0.1 . 2 . . . . . . . . 4741 9 46 . 1 1 10 10 VAL HG12 H 1 0.88 0.1 . 2 . . . . . . . . 4741 9 47 . 1 1 10 10 VAL HG13 H 1 0.88 0.1 . 2 . . . . . . . . 4741 9 48 . 1 1 10 10 VAL HG21 H 1 0.96 0.1 . 2 . . . . . . . . 4741 9 49 . 1 1 10 10 VAL HG22 H 1 0.96 0.1 . 2 . . . . . . . . 4741 9 50 . 1 1 10 10 VAL HG23 H 1 0.96 0.1 . 2 . . . . . . . . 4741 9 51 . 1 1 11 11 SER H H 1 8.15 0.1 . 1 . . . . . . . . 4741 9 52 . 1 1 11 11 SER HA H 1 4.20 0.1 . 1 . . . . . . . . 4741 9 53 . 1 1 11 11 SER HB2 H 1 3.99 0.1 . 2 . . . . . . . . 4741 9 54 . 1 1 11 11 SER HB3 H 1 4.00 0.1 . 2 . . . . . . . . 4741 9 55 . 1 1 12 12 SER H H 1 8.00 0.1 . 1 . . . . . . . . 4741 9 56 . 1 1 12 12 SER HA H 1 4.31 0.1 . 1 . . . . . . . . 4741 9 57 . 1 1 12 12 SER HB2 H 1 4.00 0.1 . 2 . . . . . . . . 4741 9 58 . 1 1 12 12 SER HB3 H 1 4.06 0.1 . 2 . . . . . . . . 4741 9 59 . 1 1 13 13 TYR H H 1 8.01 0.1 . 1 . . . . . . . . 4741 9 60 . 1 1 13 13 TYR HA H 1 4.34 0.1 . 1 . . . . . . . . 4741 9 61 . 1 1 13 13 TYR HB2 H 1 3.25 0.1 . 2 . . . . . . . . 4741 9 62 . 1 1 13 13 TYR HD1 H 1 7.11 0.1 . 3 . . . . . . . . 4741 9 63 . 1 1 13 13 TYR HE1 H 1 6.81 0.1 . 3 . . . . . . . . 4741 9 64 . 1 1 14 14 LEU H H 1 8.54 0.1 . 1 . . . . . . . . 4741 9 65 . 1 1 14 14 LEU HA H 1 3.97 0.1 . 1 . . . . . . . . 4741 9 66 . 1 1 14 14 LEU HB2 H 1 2.00 0.1 . 2 . . . . . . . . 4741 9 67 . 1 1 14 14 LEU HB3 H 1 1.54 0.1 . 2 . . . . . . . . 4741 9 68 . 1 1 14 14 LEU HG H 1 0.94 0.1 . 1 . . . . . . . . 4741 9 69 . 1 1 15 15 GLU H H 1 8.44 0.1 . 1 . . . . . . . . 4741 9 70 . 1 1 15 15 GLU HA H 1 4.07 0.1 . 1 . . . . . . . . 4741 9 71 . 1 1 15 15 GLU HB2 H 1 2.25 0.1 . 2 . . . . . . . . 4741 9 72 . 1 1 15 15 GLU HB3 H 1 2.16 0.1 . 2 . . . . . . . . 4741 9 73 . 1 1 15 15 GLU HG2 H 1 2.48 0.1 . 2 . . . . . . . . 4741 9 74 . 1 1 15 15 GLU HG3 H 1 2.68 0.1 . 2 . . . . . . . . 4741 9 75 . 1 1 16 16 GLY H H 1 8.04 0.1 . 1 . . . . . . . . 4741 9 76 . 1 1 16 16 GLY HA2 H 1 3.93 0.1 . 2 . . . . . . . . 4741 9 77 . 1 1 17 17 GLN H H 1 7.96 0.1 . 1 . . . . . . . . 4741 9 78 . 1 1 17 17 GLN HA H 1 4.08 0.1 . 1 . . . . . . . . 4741 9 79 . 1 1 17 17 GLN HB2 H 1 2.10 0.1 . 2 . . . . . . . . 4741 9 80 . 1 1 17 17 GLN HG2 H 1 2.16 0.1 . 2 . . . . . . . . 4741 9 81 . 1 1 18 18 ALA H H 1 8.22 0.1 . 1 . . . . . . . . 4741 9 82 . 1 1 18 18 ALA HA H 1 4.11 0.1 . 1 . . . . . . . . 4741 9 83 . 1 1 18 18 ALA HB1 H 1 1.52 0.1 . 1 . . . . . . . . 4741 9 84 . 1 1 18 18 ALA HB2 H 1 1.52 0.1 . 1 . . . . . . . . 4741 9 85 . 1 1 18 18 ALA HB3 H 1 1.52 0.1 . 1 . . . . . . . . 4741 9 86 . 1 1 19 19 ALA H H 1 8.12 0.1 . 1 . . . . . . . . 4741 9 87 . 1 1 19 19 ALA HA H 1 4.21 0.1 . 1 . . . . . . . . 4741 9 88 . 1 1 19 19 ALA HB1 H 1 1.58 0.1 . 1 . . . . . . . . 4741 9 89 . 1 1 19 19 ALA HB2 H 1 1.58 0.1 . 1 . . . . . . . . 4741 9 90 . 1 1 19 19 ALA HB3 H 1 1.58 0.1 . 1 . . . . . . . . 4741 9 91 . 1 1 20 20 LYS H H 1 7.80 0.1 . 1 . . . . . . . . 4741 9 92 . 1 1 20 20 LYS HA H 1 4.01 0.1 . 1 . . . . . . . . 4741 9 93 . 1 1 20 20 LYS HB2 H 1 1.98 0.1 . 2 . . . . . . . . 4741 9 94 . 1 1 20 20 LYS HG2 H 1 1.46 0.1 . 4 . . . . . . . . 4741 9 95 . 1 1 20 20 LYS HD2 H 1 1.74 0.1 . 4 . . . . . . . . 4741 9 96 . 1 1 20 20 LYS HE2 H 1 2.98 0.1 . 2 . . . . . . . . 4741 9 97 . 1 1 20 20 LYS HZ1 H 1 7.62 0.1 . 1 . . . . . . . . 4741 9 98 . 1 1 20 20 LYS HZ2 H 1 7.62 0.1 . 1 . . . . . . . . 4741 9 99 . 1 1 20 20 LYS HZ3 H 1 7.62 0.1 . 1 . . . . . . . . 4741 9 100 . 1 1 21 21 GLU H H 1 8.01 0.1 . 1 . . . . . . . . 4741 9 101 . 1 1 21 21 GLU HA H 1 4.12 0.1 . 1 . . . . . . . . 4741 9 102 . 1 1 21 21 GLU HB2 H 1 2.26 0.1 . 2 . . . . . . . . 4741 9 103 . 1 1 21 21 GLU HB3 H 1 2.19 0.1 . 1 . . . . . . . . 4741 9 104 . 1 1 21 21 GLU HG2 H 1 2.50 0.1 . 2 . . . . . . . . 4741 9 105 . 1 1 21 21 GLU HG3 H 1 2.65 0.1 . 2 . . . . . . . . 4741 9 106 . 1 1 22 22 PHE H H 1 8.28 0.1 . 1 . . . . . . . . 4741 9 107 . 1 1 22 22 PHE HA H 1 4.45 0.1 . 1 . . . . . . . . 4741 9 108 . 1 1 22 22 PHE HB2 H 1 3.35 0.1 . 2 . . . . . . . . 4741 9 109 . 1 1 22 22 PHE HB3 H 1 3.30 0.1 . 2 . . . . . . . . 4741 9 110 . 1 1 23 23 ILE H H 1 8.49 0.1 . 1 . . . . . . . . 4741 9 111 . 1 1 23 23 ILE HA H 1 3.68 0.1 . 1 . . . . . . . . 4741 9 112 . 1 1 23 23 ILE HB H 1 2.01 0.1 . 1 . . . . . . . . 4741 9 113 . 1 1 23 23 ILE HG12 H 1 1.38 0.1 . 2 . . . . . . . . 4741 9 114 . 1 1 23 23 ILE HG21 H 1 0.96 0.1 . 1 . . . . . . . . 4741 9 115 . 1 1 23 23 ILE HG22 H 1 0.96 0.1 . 1 . . . . . . . . 4741 9 116 . 1 1 23 23 ILE HG23 H 1 0.96 0.1 . 1 . . . . . . . . 4741 9 117 . 1 1 23 23 ILE HD11 H 1 0.91 0.1 . 1 . . . . . . . . 4741 9 118 . 1 1 23 23 ILE HD12 H 1 0.91 0.1 . 1 . . . . . . . . 4741 9 119 . 1 1 23 23 ILE HD13 H 1 0.91 0.1 . 1 . . . . . . . . 4741 9 120 . 1 1 24 24 ALA H H 1 7.98 0.1 . 1 . . . . . . . . 4741 9 121 . 1 1 24 24 ALA HA H 1 4.03 0.1 . 1 . . . . . . . . 4741 9 122 . 1 1 24 24 ALA HB1 H 1 1.53 0.1 . 1 . . . . . . . . 4741 9 123 . 1 1 24 24 ALA HB2 H 1 1.53 0.1 . 1 . . . . . . . . 4741 9 124 . 1 1 24 24 ALA HB3 H 1 1.53 0.1 . 1 . . . . . . . . 4741 9 125 . 1 1 25 25 TRP H H 1 8.07 0.1 . 1 . . . . . . . . 4741 9 126 . 1 1 25 25 TRP HA H 1 4.22 0.1 . 1 . . . . . . . . 4741 9 127 . 1 1 25 25 TRP HB2 H 1 3.36 0.1 . 2 . . . . . . . . 4741 9 128 . 1 1 25 25 TRP HB3 H 1 3.62 0.1 . 2 . . . . . . . . 4741 9 129 . 1 1 25 25 TRP HD1 H 1 7.18 0.1 . 1 . . . . . . . . 4741 9 130 . 1 1 25 25 TRP HE1 H 1 9.77 0.1 . 2 . . . . . . . . 4741 9 131 . 1 1 26 26 LEU H H 1 8.42 0.1 . 1 . . . . . . . . 4741 9 132 . 1 1 26 26 LEU HA H 1 3.63 0.1 . 1 . . . . . . . . 4741 9 133 . 1 1 26 26 LEU HB2 H 1 1.51 0.1 . 2 . . . . . . . . 4741 9 134 . 1 1 26 26 LEU HB3 H 1 1.78 0.1 . 2 . . . . . . . . 4741 9 135 . 1 1 26 26 LEU HD11 H 1 0.78 0.1 . 2 . . . . . . . . 4741 9 136 . 1 1 26 26 LEU HD12 H 1 0.78 0.1 . 2 . . . . . . . . 4741 9 137 . 1 1 26 26 LEU HD13 H 1 0.78 0.1 . 2 . . . . . . . . 4741 9 138 . 1 1 26 26 LEU HD21 H 1 0.81 0.1 . 2 . . . . . . . . 4741 9 139 . 1 1 26 26 LEU HD22 H 1 0.81 0.1 . 2 . . . . . . . . 4741 9 140 . 1 1 26 26 LEU HD23 H 1 0.81 0.1 . 2 . . . . . . . . 4741 9 141 . 1 1 27 27 VAL H H 1 8.42 0.1 . 1 . . . . . . . . 4741 9 142 . 1 1 27 27 VAL HA H 1 3.75 0.1 . 1 . . . . . . . . 4741 9 143 . 1 1 27 27 VAL HB H 1 2.18 0.1 . 1 . . . . . . . . 4741 9 144 . 1 1 27 27 VAL HG11 H 1 0.93 0.1 . 2 . . . . . . . . 4741 9 145 . 1 1 27 27 VAL HG12 H 1 0.93 0.1 . 2 . . . . . . . . 4741 9 146 . 1 1 27 27 VAL HG13 H 1 0.93 0.1 . 2 . . . . . . . . 4741 9 147 . 1 1 27 27 VAL HG21 H 1 1.04 0.1 . 2 . . . . . . . . 4741 9 148 . 1 1 27 27 VAL HG22 H 1 1.04 0.1 . 2 . . . . . . . . 4741 9 149 . 1 1 27 27 VAL HG23 H 1 1.04 0.1 . 2 . . . . . . . . 4741 9 150 . 1 1 28 28 LYS H H 1 8.06 0.1 . 1 . . . . . . . . 4741 9 151 . 1 1 28 28 LYS HA H 1 4.19 0.1 . 1 . . . . . . . . 4741 9 152 . 1 1 28 28 LYS HB2 H 1 1.90 0.1 . 2 . . . . . . . . 4741 9 153 . 1 1 28 28 LYS HG2 H 1 1.45 0.1 . 4 . . . . . . . . 4741 9 154 . 1 1 28 28 LYS HG3 H 1 1.52 0.1 . 4 . . . . . . . . 4741 9 155 . 1 1 28 28 LYS HD2 H 1 1.67 0.1 . 4 . . . . . . . . 4741 9 156 . 1 1 28 28 LYS HE2 H 1 2.94 0.1 . 2 . . . . . . . . 4741 9 157 . 1 1 28 28 LYS HZ1 H 1 7.53 0.1 . 1 . . . . . . . . 4741 9 158 . 1 1 28 28 LYS HZ2 H 1 7.53 0.1 . 1 . . . . . . . . 4741 9 159 . 1 1 28 28 LYS HZ3 H 1 7.53 0.1 . 1 . . . . . . . . 4741 9 160 . 1 1 29 29 GLY H H 1 8.00 0.1 . 1 . . . . . . . . 4741 9 161 . 1 1 29 29 GLY HA2 H 1 3.88 0.1 . 2 . . . . . . . . 4741 9 162 . 1 1 29 29 GLY HA3 H 1 3.70 0.1 . 1 . . . . . . . . 4741 9 163 . 1 1 30 30 ARG H H 1 7.72 0.1 . 1 . . . . . . . . 4741 9 164 . 1 1 30 30 ARG HA H 1 4.13 0.1 . 1 . . . . . . . . 4741 9 165 . 1 1 30 30 ARG HB2 H 1 1.72 0.1 . 2 . . . . . . . . 4741 9 166 . 1 1 30 30 ARG HB3 H 1 1.79 0.1 . 2 . . . . . . . . 4741 9 167 . 1 1 30 30 ARG HG2 H 1 1.56 0.1 . 4 . . . . . . . . 4741 9 168 . 1 1 30 30 ARG HD2 H 1 3.07 0.1 . 2 . . . . . . . . 4741 9 169 . 1 1 30 30 ARG HH11 H 1 7.13 0.1 . 4 . . . . . . . . 4741 9 stop_ save_