################################### # 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_bz_cs_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode bz_cs_1 _Assigned_chem_shift_list.Entry_ID 5724 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 15N-HSQC . . . 5724 1 2 HNCO . . . 5724 1 3 HNCOCA . . . 5724 1 4 HNCA . . . 5724 1 5 '1H-1H-15N TOCSY' . . . 5724 1 6 '1H-1H-15N NOESY' . . . 5724 1 7 'long range HNCO' . . . 5724 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 3 3 CYS N N 15 117.7 . . 1 . . . . . . . . 5724 1 2 . 1 1 3 3 CYS H H 1 8.45 . . 1 . . . . . . . . 5724 1 3 . 1 1 3 3 CYS C C 13 174.4 . . 1 . . . . . . . . 5724 1 4 . 1 1 4 4 LYS N N 15 119.0 . . 1 . . . . . . . . 5724 1 5 . 1 1 4 4 LYS H H 1 7.94 . . 1 . . . . . . . . 5724 1 6 . 1 1 4 4 LYS C C 13 176.8 . . 1 . . . . . . . . 5724 1 7 . 1 1 5 5 LYS N N 15 121.3 . . 1 . . . . . . . . 5724 1 8 . 1 1 5 5 LYS H H 1 9.01 . . 1 . . . . . . . . 5724 1 9 . 1 1 5 5 LYS C C 13 176.1 . . 1 . . . . . . . . 5724 1 10 . 1 1 6 6 VAL N N 15 128.0 . . 1 . . . . . . . . 5724 1 11 . 1 1 6 6 VAL H H 1 8.79 . . 1 . . . . . . . . 5724 1 12 . 1 1 6 6 VAL C C 13 175.2 . . 1 . . . . . . . . 5724 1 13 . 1 1 7 7 TYR N N 15 130.1 . . 1 . . . . . . . . 5724 1 14 . 1 1 7 7 TYR H H 1 9.23 . . 1 . . . . . . . . 5724 1 15 . 1 1 7 7 TYR C C 13 175.2 . . 1 . . . . . . . . 5724 1 16 . 1 1 8 8 GLU N N 15 130.9 . . 1 . . . . . . . . 5724 1 17 . 1 1 8 8 GLU H H 1 9.02 . . 1 . . . . . . . . 5724 1 18 . 1 1 8 8 GLU C C 13 177.0 . . 1 . . . . . . . . 5724 1 19 . 1 1 9 9 ASN N N 15 116.2 . . 1 . . . . . . . . 5724 1 20 . 1 1 9 9 ASN H H 1 9.26 . . 1 . . . . . . . . 5724 1 21 . 1 1 9 9 ASN C C 13 174.5 . . 1 . . . . . . . . 5724 1 22 . 1 1 10 10 TYR N N 15 122.6 . . 1 . . . . . . . . 5724 1 23 . 1 1 10 10 TYR H H 1 7.51 . . 1 . . . . . . . . 5724 1 24 . 1 1 11 11 PRO C C 13 177.0 . . 1 . . . . . . . . 5724 1 25 . 1 1 12 12 VAL N N 15 124.0 . . 1 . . . . . . . . 5724 1 26 . 1 1 12 12 VAL H H 1 8.07 . . 1 . . . . . . . . 5724 1 27 . 1 1 12 12 VAL C C 13 178.6 . . 1 . . . . . . . . 5724 1 28 . 1 1 13 13 SER N N 15 117.7 . . 1 . . . . . . . . 5724 1 29 . 1 1 13 13 SER H H 1 8.38 . . 1 . . . . . . . . 5724 1 30 . 1 1 13 13 SER C C 13 177.9 . . 1 . . . . . . . . 5724 1 31 . 1 1 14 14 LYS N N 15 121.4 . . 1 . . . . . . . . 5724 1 32 . 1 1 14 14 LYS H H 1 7.89 . . 1 . . . . . . . . 5724 1 33 . 1 1 14 14 LYS C C 13 178.8 . . 1 . . . . . . . . 5724 1 34 . 1 1 15 15 CYS N N 15 115.8 . . 1 . . . . . . . . 5724 1 35 . 1 1 15 15 CYS H H 1 7.86 . . 1 . . . . . . . . 5724 1 36 . 1 1 15 15 CYS C C 13 175.8 . . 1 . . . . . . . . 5724 1 37 . 1 1 16 16 GLN N N 15 115.6 . . 1 . . . . . . . . 5724 1 38 . 1 1 16 16 GLN H H 1 7.37 . . 1 . . . . . . . . 5724 1 39 . 1 1 16 16 GLN C C 13 175.5 . . 1 . . . . . . . . 5724 1 40 . 1 1 17 17 LEU N N 15 121.6 . . 1 . . . . . . . . 5724 1 41 . 1 1 17 17 LEU H H 1 7.32 . . 1 . . . . . . . . 5724 1 42 . 1 1 17 17 LEU C C 13 176.5 . . 1 . . . . . . . . 5724 1 43 . 1 1 18 18 ALA N N 15 127.9 . . 1 . . . . . . . . 5724 1 44 . 1 1 18 18 ALA H H 1 8.54 . . 1 . . . . . . . . 5724 1 45 . 1 1 18 18 ALA C C 13 179.0 . . 1 . . . . . . . . 5724 1 46 . 1 1 19 19 ASN N N 15 116.2 . . 1 . . . . . . . . 5724 1 47 . 1 1 19 19 ASN H H 1 9.07 . . 1 . . . . . . . . 5724 1 48 . 1 1 19 19 ASN C C 13 175.2 . . 1 . . . . . . . . 5724 1 49 . 1 1 20 20 GLN N N 15 123.6 . . 1 . . . . . . . . 5724 1 50 . 1 1 20 20 GLN H H 1 7.68 . . 1 . . . . . . . . 5724 1 51 . 1 1 20 20 GLN C C 13 176.6 . . 1 . . . . . . . . 5724 1 52 . 1 1 21 21 CYS N N 15 119.3 . . 1 . . . . . . . . 5724 1 53 . 1 1 21 21 CYS H H 1 8.45 . . 1 . . . . . . . . 5724 1 54 . 1 1 21 21 CYS C C 13 176.0 . . 1 . . . . . . . . 5724 1 55 . 1 1 22 22 ASN N N 15 118.9 . . 1 . . . . . . . . 5724 1 56 . 1 1 22 22 ASN H H 1 7.97 . . 1 . . . . . . . . 5724 1 57 . 1 1 22 22 ASN C C 13 177.3 . . 1 . . . . . . . . 5724 1 58 . 1 1 23 23 TYR N N 15 118.2 . . 1 . . . . . . . . 5724 1 59 . 1 1 23 23 TYR H H 1 8.11 . . 1 . . . . . . . . 5724 1 60 . 1 1 23 23 TYR C C 13 178.2 . . 1 . . . . . . . . 5724 1 61 . 1 1 24 24 ASP N N 15 120.0 . . 1 . . . . . . . . 5724 1 62 . 1 1 24 24 ASP H H 1 9.07 . . 1 . . . . . . . . 5724 1 63 . 1 1 24 24 ASP C C 13 178.0 . . 1 . . . . . . . . 5724 1 64 . 1 1 25 25 CYS N N 15 120.3 . . 1 . . . . . . . . 5724 1 65 . 1 1 25 25 CYS H H 1 9.30 . . 1 . . . . . . . . 5724 1 66 . 1 1 25 25 CYS C C 13 177.8 . . 1 . . . . . . . . 5724 1 67 . 1 1 26 26 LYS N N 15 120.1 . . 1 . . . . . . . . 5724 1 68 . 1 1 26 26 LYS H H 1 7.68 . . 1 . . . . . . . . 5724 1 69 . 1 1 26 26 LYS C C 13 179.0 . . 1 . . . . . . . . 5724 1 70 . 1 1 27 27 LEU N N 15 120.1 . . 1 . . . . . . . . 5724 1 71 . 1 1 27 27 LEU H H 1 8.27 . . 1 . . . . . . . . 5724 1 72 . 1 1 27 27 LEU C C 13 178.58 . . 1 . . . . . . . . 5724 1 73 . 1 1 28 28 ASP N N 15 117.0 . . 1 . . . . . . . . 5724 1 74 . 1 1 28 28 ASP H H 1 9.01 . . 1 . . . . . . . . 5724 1 75 . 1 1 28 28 ASP C C 13 178.4 . . 1 . . . . . . . . 5724 1 76 . 1 1 29 29 LYS N N 15 112.3 . . 1 . . . . . . . . 5724 1 77 . 1 1 29 29 LYS H H 1 6.63 . . 1 . . . . . . . . 5724 1 78 . 1 1 29 29 LYS C C 13 176.9 . . 1 . . . . . . . . 5724 1 79 . 1 1 30 30 HIS N N 15 113.2 . . 1 . . . . . . . . 5724 1 80 . 1 1 30 30 HIS H H 1 7.03 . . 1 . . . . . . . . 5724 1 81 . 1 1 30 30 HIS C C 13 174.1 . . 1 . . . . . . . . 5724 1 82 . 1 1 31 31 ALA N N 15 120.7 . . 1 . . . . . . . . 5724 1 83 . 1 1 31 31 ALA H H 1 7.66 . . 1 . . . . . . . . 5724 1 84 . 1 1 31 31 ALA C C 13 175.6 . . 1 . . . . . . . . 5724 1 85 . 1 1 32 32 ARG N N 15 116.9 . . 1 . . . . . . . . 5724 1 86 . 1 1 32 32 ARG H H 1 8.30 . . 1 . . . . . . . . 5724 1 87 . 1 1 32 32 ARG C C 13 176.8 . . 1 . . . . . . . . 5724 1 88 . 1 1 33 33 SER N N 15 109.4 . . 1 . . . . . . . . 5724 1 89 . 1 1 33 33 SER H H 1 7.99 . . 1 . . . . . . . . 5724 1 90 . 1 1 33 33 SER C C 13 173.3 . . 1 . . . . . . . . 5724 1 91 . 1 1 34 34 GLY N N 15 107.7 . . 1 . . . . . . . . 5724 1 92 . 1 1 34 34 GLY H H 1 8.61 . . 1 . . . . . . . . 5724 1 93 . 1 1 34 34 GLY C C 13 171.0 . . 1 . . . . . . . . 5724 1 94 . 1 1 35 35 GLU N N 15 118.86 . . 1 . . . . . . . . 5724 1 95 . 1 1 35 35 GLU H H 1 8.28 . . 1 . . . . . . . . 5724 1 96 . 1 1 35 35 GLU C C 13 174.4 . . 1 . . . . . . . . 5724 1 97 . 1 1 36 36 CYS N N 15 120.6 . . 1 . . . . . . . . 5724 1 98 . 1 1 36 36 CYS H H 1 8.81 . . 1 . . . . . . . . 5724 1 99 . 1 1 36 36 CYS C C 13 173.9 . . 1 . . . . . . . . 5724 1 100 . 1 1 37 37 PHE N N 15 121.3 . . 1 . . . . . . . . 5724 1 101 . 1 1 37 37 PHE H H 1 9.04 . . 1 . . . . . . . . 5724 1 102 . 1 1 37 37 PHE C C 13 175.0 . . 1 . . . . . . . . 5724 1 103 . 1 1 38 38 TYR N N 15 121.1 . . 1 . . . . . . . . 5724 1 104 . 1 1 38 38 TYR H H 1 8.60 . . 1 . . . . . . . . 5724 1 105 . 1 1 38 38 TYR C C 13 176.6 . . 1 . . . . . . . . 5724 1 106 . 1 1 39 39 ASP N N 15 123.9 . . 1 . . . . . . . . 5724 1 107 . 1 1 39 39 ASP H H 1 8.57 . . 1 . . . . . . . . 5724 1 108 . 1 1 39 39 ASP C C 13 178.0 . . 1 . . . . . . . . 5724 1 109 . 1 1 40 40 GLU N N 15 117.8 . . 1 . . . . . . . . 5724 1 110 . 1 1 40 40 GLU H H 1 9.01 . . 1 . . . . . . . . 5724 1 111 . 1 1 40 40 GLU C C 13 177.3 . . 1 . . . . . . . . 5724 1 112 . 1 1 41 41 LYS N N 15 120.7 . . 1 . . . . . . . . 5724 1 113 . 1 1 41 41 LYS H H 1 8.23 . . 1 . . . . . . . . 5724 1 114 . 1 1 41 41 LYS C C 13 175.4 . . 1 . . . . . . . . 5724 1 115 . 1 1 42 42 ALA N N 15 113.3 . . 1 . . . . . . . . 5724 1 116 . 1 1 42 42 ALA H H 1 8.30 . . 1 . . . . . . . . 5724 1 117 . 1 1 42 42 ALA C C 13 176.0 . . 1 . . . . . . . . 5724 1 118 . 1 1 43 43 ASN N N 15 117.69 . . 1 . . . . . . . . 5724 1 119 . 1 1 43 43 ASN H H 1 8.62 . . 1 . . . . . . . . 5724 1 120 . 1 1 43 43 ASN C C 13 174.9 . . 1 . . . . . . . . 5724 1 121 . 1 1 44 44 LEU N N 15 126.0 . . 1 . . . . . . . . 5724 1 122 . 1 1 44 44 LEU H H 1 8.45 . . 1 . . . . . . . . 5724 1 123 . 1 1 44 44 LEU C C 13 175.7 . . 1 . . . . . . . . 5724 1 124 . 1 1 45 45 GLN N N 15 121.2 . . 1 . . . . . . . . 5724 1 125 . 1 1 45 45 GLN H H 1 8.47 . . 1 . . . . . . . . 5724 1 126 . 1 1 45 45 GLN C C 13 174.7 . . 1 . . . . . . . . 5724 1 127 . 1 1 46 46 CYS N N 15 122.0 . . 1 . . . . . . . . 5724 1 128 . 1 1 46 46 CYS H H 1 9.20 . . 1 . . . . . . . . 5724 1 129 . 1 1 46 46 CYS C C 13 172.1 . . 1 . . . . . . . . 5724 1 130 . 1 1 47 47 ILE N N 15 129.4 . . 1 . . . . . . . . 5724 1 131 . 1 1 47 47 ILE H H 1 8.73 . . 1 . . . . . . . . 5724 1 132 . 1 1 47 47 ILE C C 13 175.8 . . 1 . . . . . . . . 5724 1 133 . 1 1 48 48 CYS N N 15 126.2 . . 1 . . . . . . . . 5724 1 134 . 1 1 48 48 CYS H H 1 8.49 . . 1 . . . . . . . . 5724 1 135 . 1 1 48 48 CYS C C 13 172.9 . . 1 . . . . . . . . 5724 1 136 . 1 1 49 49 ASP N N 15 122.6 . . 1 . . . . . . . . 5724 1 137 . 1 1 49 49 ASP H H 1 8.80 . . 1 . . . . . . . . 5724 1 138 . 1 1 49 49 ASP C C 13 176.4 . . 1 . . . . . . . . 5724 1 139 . 1 1 50 50 TYR N N 15 125.4 . . 1 . . . . . . . . 5724 1 140 . 1 1 50 50 TYR H H 1 9.60 . . 1 . . . . . . . . 5724 1 141 . 1 1 50 50 TYR C C 13 175.8 . . 1 . . . . . . . . 5724 1 142 . 1 1 51 51 CYS N N 15 120.7 . . 1 . . . . . . . . 5724 1 143 . 1 1 51 51 CYS H H 1 9.50 . . 1 . . . . . . . . 5724 1 144 . 1 1 51 51 CYS C C 13 173.1 . . 1 . . . . . . . . 5724 1 145 . 1 1 52 52 GLU N N 15 121.2 . . 1 . . . . . . . . 5724 1 146 . 1 1 52 52 GLU H H 1 8.3 . . 1 . . . . . . . . 5724 1 147 . 1 1 52 52 GLU C C 13 174.6 . . 1 . . . . . . . . 5724 1 148 . 1 1 53 53 TYR N N 15 126.0 . . 1 . . . . . . . . 5724 1 149 . 1 1 53 53 TYR H H 1 7.74 . . 1 . . . . . . . . 5724 1 stop_ save_