################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30919 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-1H TOCSY' . . . 30919 1 2 '1H-1H NOESY' . . . 30919 1 3 '1H-15N HSQC' . . . 30919 1 4 '1H-13C HSQC' . . . 30919 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.887 0.000 . . . . . A A 1 GLY HA2 . 30919 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.887 0.000 . . . . . A A 1 GLY HA3 . 30919 1 3 . 1 . 1 1 1 GLY CA C 13 43.337 0.000 . . . . . A A 1 GLY CA . 30919 1 4 . 1 . 1 2 2 GLY H H 1 8.598 0.000 . . . . . A A 2 GLY H . 30919 1 5 . 1 . 1 2 2 GLY HA2 H 1 4.075 0.000 . . . . . A A 2 GLY HA2 . 30919 1 6 . 1 . 1 2 2 GLY HA3 H 1 4.097 0.000 . . . . . A A 2 GLY HA3 . 30919 1 7 . 1 . 1 2 2 GLY CA C 13 45.176 0.000 . . . . . A A 2 GLY CA . 30919 1 8 . 1 . 1 2 2 GLY N N 15 108.274 0.000 . . . . . A A 2 GLY N . 30919 1 9 . 1 . 1 3 3 CYS H H 1 8.710 0.000 . . . . . A A 3 CYS H . 30919 1 10 . 1 . 1 3 3 CYS HA H 1 4.654 0.001 . . . . . A A 3 CYS HA . 30919 1 11 . 1 . 1 3 3 CYS HB2 H 1 3.310 0.000 . . . . . A A 3 CYS HB2 . 30919 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.025 0.000 . . . . . A A 3 CYS HB3 . 30919 1 13 . 1 . 1 3 3 CYS CA C 13 57.638 0.000 . . . . . A A 3 CYS CA . 30919 1 14 . 1 . 1 3 3 CYS CB C 13 41.616 0.000 . . . . . A A 3 CYS CB . 30919 1 15 . 1 . 1 3 3 CYS N N 15 120.087 0.000 . . . . . A A 3 CYS N . 30919 1 16 . 1 . 1 4 4 CYS H H 1 8.712 0.000 . . . . . A A 4 CYS H . 30919 1 17 . 1 . 1 4 4 CYS HA H 1 4.455 0.000 . . . . . A A 4 CYS HA . 30919 1 18 . 1 . 1 4 4 CYS HB2 H 1 3.288 0.000 . . . . . A A 4 CYS HB2 . 30919 1 19 . 1 . 1 4 4 CYS HB3 H 1 2.929 0.000 . . . . . A A 4 CYS HB3 . 30919 1 20 . 1 . 1 4 4 CYS CA C 13 56.600 0.000 . . . . . A A 4 CYS CA . 30919 1 21 . 1 . 1 4 4 CYS CB C 13 37.946 0.000 . . . . . A A 4 CYS CB . 30919 1 22 . 1 . 1 4 4 CYS N N 15 114.900 0.000 . . . . . A A 4 CYS N . 30919 1 23 . 1 . 1 5 5 SER H H 1 8.123 0.000 . . . . . A A 5 SER H . 30919 1 24 . 1 . 1 5 5 SER HA H 1 4.347 0.000 . . . . . A A 5 SER HA . 30919 1 25 . 1 . 1 5 5 SER HB2 H 1 3.851 0.002 . . . . . A A 5 SER HB2 . 30919 1 26 . 1 . 1 5 5 SER HB3 H 1 3.851 0.002 . . . . . A A 5 SER HB3 . 30919 1 27 . 1 . 1 5 5 SER CA C 13 59.153 0.000 . . . . . A A 5 SER CA . 30919 1 28 . 1 . 1 5 5 SER CB C 13 63.307 0.000 . . . . . A A 5 SER CB . 30919 1 29 . 1 . 1 5 5 SER N N 15 114.215 0.000 . . . . . A A 5 SER N . 30919 1 30 . 1 . 1 6 6 HIS H H 1 8.111 0.000 . . . . . A A 6 HIS H . 30919 1 31 . 1 . 1 6 6 HIS HA H 1 5.175 0.000 . . . . . A A 6 HIS HA . 30919 1 32 . 1 . 1 6 6 HIS HB2 H 1 3.323 0.008 . . . . . A A 6 HIS HB2 . 30919 1 33 . 1 . 1 6 6 HIS HB3 H 1 3.323 0.008 . . . . . A A 6 HIS HB3 . 30919 1 34 . 1 . 1 6 6 HIS HD2 H 1 7.318 0.001 . . . . . A A 6 HIS HD2 . 30919 1 35 . 1 . 1 6 6 HIS HE1 H 1 8.605 0.000 . . . . . A A 6 HIS HE1 . 30919 1 36 . 1 . 1 6 6 HIS CA C 13 52.792 0.000 . . . . . A A 6 HIS CA . 30919 1 37 . 1 . 1 6 6 HIS CB C 13 29.228 0.000 . . . . . A A 6 HIS CB . 30919 1 38 . 1 . 1 6 6 HIS N N 15 120.919 0.000 . . . . . A A 6 HIS N . 30919 1 39 . 1 . 1 7 7 PRO HA H 1 4.288 0.007 . . . . . A A 7 PRO HA . 30919 1 40 . 1 . 1 7 7 PRO HB2 H 1 2.384 0.000 . . . . . A A 7 PRO HB2 . 30919 1 41 . 1 . 1 7 7 PRO HB3 H 1 1.977 0.000 . . . . . A A 7 PRO HB3 . 30919 1 42 . 1 . 1 7 7 PRO HG2 H 1 2.143 0.000 . . . . . A A 7 PRO HG2 . 30919 1 43 . 1 . 1 7 7 PRO HG3 H 1 2.040 0.000 . . . . . A A 7 PRO HG3 . 30919 1 44 . 1 . 1 7 7 PRO HD2 H 1 3.961 0.000 . . . . . A A 7 PRO HD2 . 30919 1 45 . 1 . 1 7 7 PRO HD3 H 1 3.879 0.000 . . . . . A A 7 PRO HD3 . 30919 1 46 . 1 . 1 7 7 PRO CA C 13 65.644 0.000 . . . . . A A 7 PRO CA . 30919 1 47 . 1 . 1 7 7 PRO CB C 13 32.140 0.000 . . . . . A A 7 PRO CB . 30919 1 48 . 1 . 1 7 7 PRO CG C 13 27.310 0.000 . . . . . A A 7 PRO CG . 30919 1 49 . 1 . 1 7 7 PRO CD C 13 50.996 0.000 . . . . . A A 7 PRO CD . 30919 1 50 . 1 . 1 8 8 ALA H H 1 8.462 0.000 . . . . . A A 8 ALA H . 30919 1 51 . 1 . 1 8 8 ALA HA H 1 4.245 0.000 . . . . . A A 8 ALA HA . 30919 1 52 . 1 . 1 8 8 ALA HB1 H 1 1.384 0.005 . . . . . A A 8 ALA HB1 . 30919 1 53 . 1 . 1 8 8 ALA HB2 H 1 1.384 0.005 . . . . . A A 8 ALA HB2 . 30919 1 54 . 1 . 1 8 8 ALA HB3 H 1 1.384 0.005 . . . . . A A 8 ALA HB3 . 30919 1 55 . 1 . 1 8 8 ALA CA C 13 53.787 0.000 . . . . . A A 8 ALA CA . 30919 1 56 . 1 . 1 8 8 ALA CB C 13 18.445 0.000 . . . . . A A 8 ALA CB . 30919 1 57 . 1 . 1 8 8 ALA N N 15 118.603 0.000 . . . . . A A 8 ALA N . 30919 1 58 . 1 . 1 9 9 CYS H H 1 7.835 0.003 . . . . . A A 9 CYS H . 30919 1 59 . 1 . 1 9 9 CYS HA H 1 4.489 0.001 . . . . . A A 9 CYS HA . 30919 1 60 . 1 . 1 9 9 CYS HB2 H 1 3.791 0.000 . . . . . A A 9 CYS HB2 . 30919 1 61 . 1 . 1 9 9 CYS HB3 H 1 3.218 0.000 . . . . . A A 9 CYS HB3 . 30919 1 62 . 1 . 1 9 9 CYS CA C 13 57.617 0.000 . . . . . A A 9 CYS CA . 30919 1 63 . 1 . 1 9 9 CYS CB C 13 41.267 0.000 . . . . . A A 9 CYS CB . 30919 1 64 . 1 . 1 9 9 CYS N N 15 117.771 0.000 . . . . . A A 9 CYS N . 30919 1 65 . 1 . 1 10 10 ALA H H 1 8.517 0.000 . . . . . A A 10 ALA H . 30919 1 66 . 1 . 1 10 10 ALA HA H 1 4.148 0.006 . . . . . A A 10 ALA HA . 30919 1 67 . 1 . 1 10 10 ALA HB1 H 1 1.450 0.002 . . . . . A A 10 ALA HB1 . 30919 1 68 . 1 . 1 10 10 ALA HB2 H 1 1.450 0.002 . . . . . A A 10 ALA HB2 . 30919 1 69 . 1 . 1 10 10 ALA HB3 H 1 1.450 0.002 . . . . . A A 10 ALA HB3 . 30919 1 70 . 1 . 1 10 10 ALA CA C 13 54.220 0.000 . . . . . A A 10 ALA CA . 30919 1 71 . 1 . 1 10 10 ALA CB C 13 18.872 0.000 . . . . . A A 10 ALA CB . 30919 1 72 . 1 . 1 10 10 ALA N N 15 125.862 0.000 . . . . . A A 10 ALA N . 30919 1 73 . 1 . 1 11 11 ALA H H 1 8.028 0.000 . . . . . A A 11 ALA H . 30919 1 74 . 1 . 1 11 11 ALA HA H 1 4.180 0.000 . . . . . A A 11 ALA HA . 30919 1 75 . 1 . 1 11 11 ALA HB1 H 1 1.412 0.000 . . . . . A A 11 ALA HB1 . 30919 1 76 . 1 . 1 11 11 ALA HB2 H 1 1.412 0.000 . . . . . A A 11 ALA HB2 . 30919 1 77 . 1 . 1 11 11 ALA HB3 H 1 1.412 0.000 . . . . . A A 11 ALA HB3 . 30919 1 78 . 1 . 1 11 11 ALA CA C 13 53.787 0.000 . . . . . A A 11 ALA CA . 30919 1 79 . 1 . 1 11 11 ALA CB C 13 18.639 0.000 . . . . . A A 11 ALA CB . 30919 1 80 . 1 . 1 11 11 ALA N N 15 119.647 0.000 . . . . . A A 11 ALA N . 30919 1 81 . 1 . 1 12 12 ASN H H 1 7.727 0.000 . . . . . A A 12 ASN H . 30919 1 82 . 1 . 1 12 12 ASN HA H 1 4.767 0.000 . . . . . A A 12 ASN HA . 30919 1 83 . 1 . 1 12 12 ASN HB2 H 1 2.938 0.004 . . . . . A A 12 ASN HB2 . 30919 1 84 . 1 . 1 12 12 ASN HB3 H 1 2.782 0.002 . . . . . A A 12 ASN HB3 . 30919 1 85 . 1 . 1 12 12 ASN HD21 H 1 7.571 0.000 . . . . . A A 12 ASN HD21 . 30919 1 86 . 1 . 1 12 12 ASN HD22 H 1 6.900 0.000 . . . . . A A 12 ASN HD22 . 30919 1 87 . 1 . 1 12 12 ASN CB C 13 39.208 0.000 . . . . . A A 12 ASN CB . 30919 1 88 . 1 . 1 12 12 ASN N N 15 114.819 0.000 . . . . . A A 12 ASN N . 30919 1 89 . 1 . 1 13 13 ASN H H 1 7.995 0.000 . . . . . A A 13 ASN H . 30919 1 90 . 1 . 1 13 13 ASN HA H 1 4.875 0.003 . . . . . A A 13 ASN HA . 30919 1 91 . 1 . 1 13 13 ASN HB2 H 1 2.834 0.005 . . . . . A A 13 ASN HB2 . 30919 1 92 . 1 . 1 13 13 ASN HB3 H 1 2.649 0.001 . . . . . A A 13 ASN HB3 . 30919 1 93 . 1 . 1 13 13 ASN HD21 H 1 7.540 0.001 . . . . . A A 13 ASN HD21 . 30919 1 94 . 1 . 1 13 13 ASN HD22 H 1 7.038 0.000 . . . . . A A 13 ASN HD22 . 30919 1 95 . 1 . 1 13 13 ASN CA C 13 53.268 0.000 . . . . . A A 13 ASN CA . 30919 1 96 . 1 . 1 13 13 ASN CB C 13 39.636 0.000 . . . . . A A 13 ASN CB . 30919 1 97 . 1 . 1 13 13 ASN N N 15 119.207 0.000 . . . . . A A 13 ASN N . 30919 1 98 . 1 . 1 14 14 GLN H H 1 8.384 0.005 . . . . . A A 14 GLN H . 30919 1 99 . 1 . 1 14 14 GLN HA H 1 4.152 0.002 . . . . . A A 14 GLN HA . 30919 1 100 . 1 . 1 14 14 GLN HB2 H 1 2.093 0.000 . . . . . A A 14 GLN HB2 . 30919 1 101 . 1 . 1 14 14 GLN HB3 H 1 1.974 0.000 . . . . . A A 14 GLN HB3 . 30919 1 102 . 1 . 1 14 14 GLN HG2 H 1 2.360 0.000 . . . . . A A 14 GLN HG2 . 30919 1 103 . 1 . 1 14 14 GLN HG3 H 1 2.360 0.000 . . . . . A A 14 GLN HG3 . 30919 1 104 . 1 . 1 14 14 GLN HE21 H 1 7.435 0.000 . . . . . A A 14 GLN HE21 . 30919 1 105 . 1 . 1 14 14 GLN HE22 H 1 6.837 0.000 . . . . . A A 14 GLN HE22 . 30919 1 106 . 1 . 1 14 14 GLN CA C 13 57.379 0.000 . . . . . A A 14 GLN CA . 30919 1 107 . 1 . 1 14 14 GLN CB C 13 28.753 0.000 . . . . . A A 14 GLN CB . 30919 1 108 . 1 . 1 14 14 GLN CG C 13 34.082 0.000 . . . . . A A 14 GLN CG . 30919 1 109 . 1 . 1 14 14 GLN N N 15 119.647 0.000 . . . . . A A 14 GLN N . 30919 1 110 . 1 . 1 15 15 ASP H H 1 8.399 0.000 . . . . . A A 15 ASP H . 30919 1 111 . 1 . 1 15 15 ASP HA H 1 4.584 0.000 . . . . . A A 15 ASP HA . 30919 1 112 . 1 . 1 15 15 ASP HB2 H 1 2.761 0.000 . . . . . A A 15 ASP HB2 . 30919 1 113 . 1 . 1 15 15 ASP HB3 H 1 2.667 0.000 . . . . . A A 15 ASP HB3 . 30919 1 114 . 1 . 1 15 15 ASP CA C 13 53.852 0.000 . . . . . A A 15 ASP CA . 30919 1 115 . 1 . 1 15 15 ASP CB C 13 38.082 0.000 . . . . . A A 15 ASP CB . 30919 1 116 . 1 . 1 15 15 ASP N N 15 117.331 0.000 . . . . . A A 15 ASP N . 30919 1 117 . 1 . 1 16 16 TYR H H 1 7.828 0.000 . . . . . A A 16 TYR H . 30919 1 118 . 1 . 1 16 16 TYR HA H 1 4.673 0.002 . . . . . A A 16 TYR HA . 30919 1 119 . 1 . 1 16 16 TYR HB2 H 1 3.125 0.000 . . . . . A A 16 TYR HB2 . 30919 1 120 . 1 . 1 16 16 TYR HB3 H 1 2.935 0.000 . . . . . A A 16 TYR HB3 . 30919 1 121 . 1 . 1 16 16 TYR HD1 H 1 7.086 0.002 . . . . . A A 16 TYR HD1 . 30919 1 122 . 1 . 1 16 16 TYR HD2 H 1 7.086 0.002 . . . . . A A 16 TYR HD2 . 30919 1 123 . 1 . 1 16 16 TYR HE1 H 1 6.819 0.000 . . . . . A A 16 TYR HE1 . 30919 1 124 . 1 . 1 16 16 TYR HE2 H 1 6.819 0.000 . . . . . A A 16 TYR HE2 . 30919 1 125 . 1 . 1 16 16 TYR CA C 13 57.898 0.000 . . . . . A A 16 TYR CA . 30919 1 126 . 1 . 1 16 16 TYR CB C 13 39.286 0.000 . . . . . A A 16 TYR CB . 30919 1 127 . 1 . 1 16 16 TYR N N 15 118.636 0.000 . . . . . A A 16 TYR N . 30919 1 128 . 1 . 1 17 17 CYS H H 1 7.937 0.000 . . . . . A A 17 CYS H . 30919 1 129 . 1 . 1 17 17 CYS HA H 1 4.735 0.000 . . . . . A A 17 CYS HA . 30919 1 130 . 1 . 1 17 17 CYS HB2 H 1 2.839 0.000 . . . . . A A 17 CYS HB2 . 30919 1 131 . 1 . 1 17 17 CYS HB3 H 1 3.312 0.001 . . . . . A A 17 CYS HB3 . 30919 1 132 . 1 . 1 17 17 CYS CB C 13 40.471 0.000 . . . . . A A 17 CYS CB . 30919 1 stop_ save_