################################### # 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_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 371 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 371 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 2 2 MET H H 1 8.61 . . 1 . . . . . . . . 371 1 2 . 1 1 2 2 MET HA H 1 4.07 . . 1 . . . . . . . . 371 1 3 . 1 1 2 2 MET HB2 H 1 2.08 . . 1 . . . . . . . . 371 1 4 . 1 1 2 2 MET HB3 H 1 2.08 . . 1 . . . . . . . . 371 1 5 . 1 1 3 3 LYS H H 1 7.83 . . 1 . . . . . . . . 371 1 6 . 1 1 3 3 LYS HA H 1 4.14 . . 1 . . . . . . . . 371 1 7 . 1 1 3 3 LYS HB2 H 1 1.84 . . 1 . . . . . . . . 371 1 8 . 1 1 3 3 LYS HB3 H 1 1.84 . . 1 . . . . . . . . 371 1 9 . 1 1 4 4 GLN H H 1 7.78 . . 1 . . . . . . . . 371 1 10 . 1 1 4 4 GLN HA H 1 4.13 . . 1 . . . . . . . . 371 1 11 . 1 1 4 4 GLN HB2 H 1 2.22 . . 1 . . . . . . . . 371 1 12 . 1 1 4 4 GLN HB3 H 1 2.22 . . 1 . . . . . . . . 371 1 13 . 1 1 5 5 LEU H H 1 8.23 . . 1 . . . . . . . . 371 1 14 . 1 1 5 5 LEU HA H 1 4.08 . . 1 . . . . . . . . 371 1 15 . 1 1 5 5 LEU HB2 H 1 2.13 . . 2 . . . . . . . . 371 1 16 . 1 1 5 5 LEU HB3 H 1 1.34 . . 2 . . . . . . . . 371 1 17 . 1 1 6 6 GLU H H 1 8.56 . . 1 . . . . . . . . 371 1 18 . 1 1 6 6 GLU HA H 1 3.86 . . 1 . . . . . . . . 371 1 19 . 1 1 6 6 GLU HB2 H 1 2.28 . . 1 . . . . . . . . 371 1 20 . 1 1 6 6 GLU HB3 H 1 2.28 . . 1 . . . . . . . . 371 1 21 . 1 1 7 7 ASP H H 1 8.73 . . 1 . . . . . . . . 371 1 22 . 1 1 7 7 ASP HA H 1 4.39 . . 1 . . . . . . . . 371 1 23 . 1 1 7 7 ASP HB2 H 1 2.85 . . 2 . . . . . . . . 371 1 24 . 1 1 7 7 ASP HB3 H 1 2.68 . . 2 . . . . . . . . 371 1 25 . 1 1 8 8 LYS H H 1 8.03 . . 1 . . . . . . . . 371 1 26 . 1 1 8 8 LYS HA H 1 4.23 . . 1 . . . . . . . . 371 1 27 . 1 1 8 8 LYS HB2 H 1 2.13 . . 2 . . . . . . . . 371 1 28 . 1 1 8 8 LYS HB3 H 1 2.03 . . 2 . . . . . . . . 371 1 29 . 1 1 9 9 VAL H H 1 8.51 . . 1 . . . . . . . . 371 1 30 . 1 1 9 9 VAL HA H 1 3.42 . . 1 . . . . . . . . 371 1 31 . 1 1 9 9 VAL HB H 1 2.27 . . 1 . . . . . . . . 371 1 32 . 1 1 10 10 GLU H H 1 7.75 . . 1 . . . . . . . . 371 1 33 . 1 1 10 10 GLU HA H 1 4 . . 1 . . . . . . . . 371 1 34 . 1 1 10 10 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 371 1 35 . 1 1 10 10 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 371 1 36 . 1 1 11 11 GLU H H 1 8.24 . . 1 . . . . . . . . 371 1 37 . 1 1 11 11 GLU HA H 1 4.11 . . 1 . . . . . . . . 371 1 38 . 1 1 11 11 GLU HB2 H 1 2.3 . . 2 . . . . . . . . 371 1 39 . 1 1 11 11 GLU HB3 H 1 2.28 . . 2 . . . . . . . . 371 1 40 . 1 1 12 12 LEU H H 1 8.74 . . 1 . . . . . . . . 371 1 41 . 1 1 12 12 LEU HA H 1 4.01 . . 1 . . . . . . . . 371 1 42 . 1 1 12 12 LEU HB2 H 1 2.09 . . 2 . . . . . . . . 371 1 43 . 1 1 12 12 LEU HB3 H 1 1.27 . . 2 . . . . . . . . 371 1 44 . 1 1 13 13 LEU H H 1 9.05 . . 1 . . . . . . . . 371 1 45 . 1 1 13 13 LEU HA H 1 4.06 . . 1 . . . . . . . . 371 1 46 . 1 1 13 13 LEU HB2 H 1 1.96 . . 2 . . . . . . . . 371 1 47 . 1 1 13 13 LEU HB3 H 1 1.46 . . 2 . . . . . . . . 371 1 48 . 1 1 14 14 SER H H 1 7.78 . . 1 . . . . . . . . 371 1 49 . 1 1 14 14 SER HA H 1 4.36 . . 1 . . . . . . . . 371 1 50 . 1 1 14 14 SER HB2 H 1 4.09 . . 1 . . . . . . . . 371 1 51 . 1 1 14 14 SER HB3 H 1 4.09 . . 1 . . . . . . . . 371 1 52 . 1 1 15 15 LYS H H 1 8.33 . . 1 . . . . . . . . 371 1 53 . 1 1 15 15 LYS HA H 1 4.21 . . 1 . . . . . . . . 371 1 54 . 1 1 15 15 LYS HB2 H 1 1.94 . . 1 . . . . . . . . 371 1 55 . 1 1 15 15 LYS HB3 H 1 1.94 . . 1 . . . . . . . . 371 1 56 . 1 1 16 16 ASN H H 1 8.87 . . 1 . . . . . . . . 371 1 57 . 1 1 16 16 ASN HA H 1 4.39 . . 1 . . . . . . . . 371 1 58 . 1 1 16 16 ASN HB2 H 1 3.28 . . 2 . . . . . . . . 371 1 59 . 1 1 16 16 ASN HB3 H 1 2.75 . . 2 . . . . . . . . 371 1 60 . 1 1 17 17 TYR H H 1 8.26 . . 1 . . . . . . . . 371 1 61 . 1 1 17 17 TYR HA H 1 4.39 . . 1 . . . . . . . . 371 1 62 . 1 1 17 17 TYR HB2 H 1 3.28 . . 2 . . . . . . . . 371 1 63 . 1 1 17 17 TYR HB3 H 1 3.15 . . 2 . . . . . . . . 371 1 64 . 1 1 18 18 HIS H H 1 7.93 . . 1 . . . . . . . . 371 1 65 . 1 1 18 18 HIS HA H 1 4.38 . . 1 . . . . . . . . 371 1 66 . 1 1 18 18 HIS HB2 H 1 3.44 . . 1 . . . . . . . . 371 1 67 . 1 1 18 18 HIS HB3 H 1 3.44 . . 1 . . . . . . . . 371 1 68 . 1 1 19 19 LEU H H 1 8.66 . . 1 . . . . . . . . 371 1 69 . 1 1 19 19 LEU HA H 1 3.98 . . 1 . . . . . . . . 371 1 70 . 1 1 19 19 LEU HB2 H 1 2.16 . . 2 . . . . . . . . 371 1 71 . 1 1 19 19 LEU HB3 H 1 1.33 . . 2 . . . . . . . . 371 1 72 . 1 1 20 20 GLU H H 1 8.88 . . 1 . . . . . . . . 371 1 73 . 1 1 20 20 GLU HA H 1 3.94 . . 1 . . . . . . . . 371 1 74 . 1 1 20 20 GLU HB2 H 1 2.19 . . 2 . . . . . . . . 371 1 75 . 1 1 20 20 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 371 1 76 . 1 1 21 21 ASN H H 1 7.77 . . 1 . . . . . . . . 371 1 77 . 1 1 21 21 ASN HA H 1 4.44 . . 1 . . . . . . . . 371 1 78 . 1 1 21 21 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 371 1 79 . 1 1 21 21 ASN HB3 H 1 2.76 . . 2 . . . . . . . . 371 1 80 . 1 1 22 22 GLU H H 1 8.04 . . 1 . . . . . . . . 371 1 81 . 1 1 22 22 GLU HA H 1 4.39 . . 1 . . . . . . . . 371 1 82 . 1 1 22 22 GLU HB2 H 1 2.16 . . 2 . . . . . . . . 371 1 83 . 1 1 22 22 GLU HB3 H 1 2.02 . . 2 . . . . . . . . 371 1 84 . 1 1 23 23 VAL H H 1 8.68 . . 1 . . . . . . . . 371 1 85 . 1 1 23 23 VAL HA H 1 3.39 . . 1 . . . . . . . . 371 1 86 . 1 1 23 23 VAL HB H 1 2.12 . . 1 . . . . . . . . 371 1 87 . 1 1 24 24 ALA H H 1 7.78 . . 1 . . . . . . . . 371 1 88 . 1 1 24 24 ALA HA H 1 4.01 . . 1 . . . . . . . . 371 1 89 . 1 1 24 24 ALA HB1 H 1 1.49 . . 1 . . . . . . . . 371 1 90 . 1 1 24 24 ALA HB2 H 1 1.49 . . 1 . . . . . . . . 371 1 91 . 1 1 24 24 ALA HB3 H 1 1.49 . . 1 . . . . . . . . 371 1 92 . 1 1 25 25 ARG H H 1 7.94 . . 1 . . . . . . . . 371 1 93 . 1 1 25 25 ARG HA H 1 3.98 . . 1 . . . . . . . . 371 1 94 . 1 1 25 25 ARG HB2 H 1 2.13 . . 1 . . . . . . . . 371 1 95 . 1 1 25 25 ARG HB3 H 1 2.13 . . 1 . . . . . . . . 371 1 96 . 1 1 26 26 LEU H H 1 8.47 . . 1 . . . . . . . . 371 1 97 . 1 1 26 26 LEU HA H 1 3.98 . . 1 . . . . . . . . 371 1 98 . 1 1 26 26 LEU HB2 H 1 1.97 . . 2 . . . . . . . . 371 1 99 . 1 1 26 26 LEU HB3 H 1 1.32 . . 2 . . . . . . . . 371 1 100 . 1 1 27 27 LYS H H 1 9.01 . . 1 . . . . . . . . 371 1 101 . 1 1 27 27 LYS HA H 1 3.82 . . 1 . . . . . . . . 371 1 102 . 1 1 27 27 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 371 1 103 . 1 1 27 27 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 371 1 104 . 1 1 28 28 LYS H H 1 7.38 . . 1 . . . . . . . . 371 1 105 . 1 1 28 28 LYS HA H 1 4.13 . . 1 . . . . . . . . 371 1 106 . 1 1 28 28 LYS HB2 H 1 1.97 . . 2 . . . . . . . . 371 1 107 . 1 1 28 28 LYS HB3 H 1 1.9 . . 2 . . . . . . . . 371 1 108 . 1 1 29 29 LEU H H 1 7.49 . . 1 . . . . . . . . 371 1 109 . 1 1 29 29 LEU HA H 1 4.19 . . 1 . . . . . . . . 371 1 110 . 1 1 29 29 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 371 1 111 . 1 1 29 29 LEU HB3 H 1 1.62 . . 2 . . . . . . . . 371 1 112 . 1 1 30 30 VAL H H 1 7.79 . . 1 . . . . . . . . 371 1 113 . 1 1 30 30 VAL HA H 1 4.08 . . 1 . . . . . . . . 371 1 114 . 1 1 30 30 VAL HB H 1 2.24 . . 1 . . . . . . . . 371 1 115 . 1 1 31 31 GLY H H 1 7.88 . . 1 . . . . . . . . 371 1 116 . 1 1 31 31 GLY HA2 H 1 3.9 . . 2 . . . . . . . . 371 1 117 . 1 1 31 31 GLY HA3 H 1 4.08 . . 2 . . . . . . . . 371 1 118 . 1 1 32 32 GLU H H 1 7.96 . . 1 . . . . . . . . 371 1 119 . 1 1 32 32 GLU HA H 1 4.38 . . 1 . . . . . . . . 371 1 120 . 1 1 32 32 GLU HB2 H 1 1.77 . . 1 . . . . . . . . 371 1 121 . 1 1 32 32 GLU HB3 H 1 1.77 . . 1 . . . . . . . . 371 1 122 . 1 1 33 33 ARG H H 1 7.99 . . 1 . . . . . . . . 371 1 123 . 1 1 33 33 ARG HA H 1 4.13 . . 1 . . . . . . . . 371 1 124 . 1 1 33 33 ARG HB2 H 1 1.83 . . 2 . . . . . . . . 371 1 125 . 1 1 33 33 ARG HB3 H 1 1.7 . . 2 . . . . . . . . 371 1 stop_ save_