################################### # 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 30396 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30396 1 2 '2D 1H-1H NOESY' . . . 30396 1 3 '2D 1H-13C HSQC' . . . 30396 1 4 '2D 1H-15N HMQC' . . . 30396 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.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 VAL HA H 1 3.777 . . . . . . . A 1 VAL HA . 30396 1 2 . 1 1 1 1 VAL HB H 1 2.185 . . . . . . . A 1 VAL HB . 30396 1 3 . 1 1 1 1 VAL HG11 H 1 0.864 . . . . . . . A 1 VAL HG11 . 30396 1 4 . 1 1 1 1 VAL HG12 H 1 0.864 . . . . . . . A 1 VAL HG12 . 30396 1 5 . 1 1 1 1 VAL HG13 H 1 0.864 . . . . . . . A 1 VAL HG13 . 30396 1 6 . 1 1 1 1 VAL HG21 H 1 1.001 . . . . . . . A 1 VAL HG21 . 30396 1 7 . 1 1 1 1 VAL HG22 H 1 1.001 . . . . . . . A 1 VAL HG22 . 30396 1 8 . 1 1 1 1 VAL HG23 H 1 1.001 . . . . . . . A 1 VAL HG23 . 30396 1 9 . 1 1 2 2 PHE H H 1 7.308 . . . . . . . A 2 PHE H . 30396 1 10 . 1 1 2 2 PHE HA H 1 4.708 . . . . . . . A 2 PHE HA . 30396 1 11 . 1 1 2 2 PHE HB3 H 1 3.053 . . . . . . . A 2 PHE HB3 . 30396 1 12 . 1 1 2 2 PHE N N 15 120.583 . . . . . . . A 2 PHE N . 30396 1 13 . 1 1 3 3 GLN H H 1 8.740 . . . . . . . A 3 GLN H . 30396 1 14 . 1 1 3 3 GLN HA H 1 4.174 . . . . . . . A 3 GLN HA . 30396 1 15 . 1 1 3 3 GLN HB2 H 1 1.985 . . . . . . . A 3 GLN HB2 . 30396 1 16 . 1 1 3 3 GLN HB3 H 1 1.969 . . . . . . . A 3 GLN HB3 . 30396 1 17 . 1 1 3 3 GLN HG2 H 1 2.267 . . . . . . . A 3 GLN HG2 . 30396 1 18 . 1 1 3 3 GLN HG3 H 1 2.254 . . . . . . . A 3 GLN HG3 . 30396 1 19 . 1 1 3 3 GLN HE21 H 1 7.341 . . . . . . . A 3 GLN HE21 . 30396 1 20 . 1 1 3 3 GLN HE22 H 1 6.788 . . . . . . . A 3 GLN HE22 . 30396 1 21 . 1 1 3 3 GLN N N 15 118.680 . . . . . . . A 3 GLN N . 30396 1 22 . 1 1 3 3 GLN NE2 N 15 113.275 . . . . . . . A 3 GLN NE2 . 30396 1 23 . 1 1 4 4 PHE H H 1 7.465 . . . . . . . A 4 PHE H . 30396 1 24 . 1 1 4 4 PHE HA H 1 4.569 . . . . . . . A 4 PHE HA . 30396 1 25 . 1 1 4 4 PHE HB3 H 1 3.114 . . . . . . . A 4 PHE HB3 . 30396 1 26 . 1 1 4 4 PHE N N 15 119.069 . . . . . . . A 4 PHE N . 30396 1 27 . 1 1 5 5 LEU H H 1 7.553 . . . . . . . A 5 LEU H . 30396 1 28 . 1 1 5 5 LEU HA H 1 4.115 . . . . . . . A 5 LEU HA . 30396 1 29 . 1 1 5 5 LEU HB2 H 1 1.644 . . . . . . . A 5 LEU HB2 . 30396 1 30 . 1 1 5 5 LEU HB3 H 1 1.647 . . . . . . . A 5 LEU HB3 . 30396 1 31 . 1 1 5 5 LEU HG H 1 1.648 . . . . . . . A 5 LEU HG . 30396 1 32 . 1 1 5 5 LEU HD11 H 1 0.927 . . . . . . . A 5 LEU HD11 . 30396 1 33 . 1 1 5 5 LEU HD12 H 1 0.927 . . . . . . . A 5 LEU HD12 . 30396 1 34 . 1 1 5 5 LEU HD13 H 1 0.927 . . . . . . . A 5 LEU HD13 . 30396 1 35 . 1 1 5 5 LEU HD21 H 1 0.983 . . . . . . . A 5 LEU HD21 . 30396 1 36 . 1 1 5 5 LEU HD22 H 1 0.983 . . . . . . . A 5 LEU HD22 . 30396 1 37 . 1 1 5 5 LEU HD23 H 1 0.983 . . . . . . . A 5 LEU HD23 . 30396 1 38 . 1 1 5 5 LEU N N 15 119.242 . . . . . . . A 5 LEU N . 30396 1 39 . 1 1 6 6 GLY H H 1 8.075 . . . . . . . A 6 GLY H . 30396 1 40 . 1 1 6 6 GLY HA2 H 1 3.781 . . . . . . . A 6 GLY HA2 . 30396 1 41 . 1 1 6 6 GLY HA3 H 1 3.867 . . . . . . . A 6 GLY HA3 . 30396 1 42 . 1 1 6 6 GLY N N 15 110.315 . . . . . . . A 6 GLY N . 30396 1 43 . 1 1 7 7 LYS H H 1 7.744 . . . . . . . A 7 LYS H . 30396 1 44 . 1 1 7 7 LYS HA H 1 4.202 . . . . . . . A 7 LYS HA . 30396 1 45 . 1 1 7 7 LYS HB2 H 1 1.999 . . . . . . . A 7 LYS HB2 . 30396 1 46 . 1 1 7 7 LYS HB3 H 1 1.974 . . . . . . . A 7 LYS HB3 . 30396 1 47 . 1 1 7 7 LYS HG2 H 1 1.484 . . . . . . . A 7 LYS HG2 . 30396 1 48 . 1 1 7 7 LYS HG3 H 1 1.485 . . . . . . . A 7 LYS HG3 . 30396 1 49 . 1 1 7 7 LYS HD2 H 1 1.733 . . . . . . . A 7 LYS HD2 . 30396 1 50 . 1 1 7 7 LYS HD3 H 1 1.652 . . . . . . . A 7 LYS HD3 . 30396 1 51 . 1 1 7 7 LYS HE2 H 1 2.994 . . . . . . . A 7 LYS HE2 . 30396 1 52 . 1 1 7 7 LYS HE3 H 1 2.989 . . . . . . . A 7 LYS HE3 . 30396 1 53 . 1 1 7 7 LYS N N 15 118.818 . . . . . . . A 7 LYS N . 30396 1 54 . 1 1 8 8 ILE H H 1 7.712 . . . . . . . A 8 ILE H . 30396 1 55 . 1 1 8 8 ILE HA H 1 3.870 . . . . . . . A 8 ILE HA . 30396 1 56 . 1 1 8 8 ILE HB H 1 2.111 . . . . . . . A 8 ILE HB . 30396 1 57 . 1 1 8 8 ILE HG12 H 1 1.175 . . . . . . . A 8 ILE HG12 . 30396 1 58 . 1 1 8 8 ILE HG13 H 1 0.930 . . . . . . . A 8 ILE HG13 . 30396 1 59 . 1 1 8 8 ILE HD11 H 1 0.877 . . . . . . . A 8 ILE HD11 . 30396 1 60 . 1 1 8 8 ILE HD12 H 1 0.877 . . . . . . . A 8 ILE HD12 . 30396 1 61 . 1 1 8 8 ILE HD13 H 1 0.877 . . . . . . . A 8 ILE HD13 . 30396 1 62 . 1 1 8 8 ILE N N 15 117.460 . . . . . . . A 8 ILE N . 30396 1 63 . 1 1 9 9 ILE H H 1 8.446 . . . . . . . A 9 ILE H . 30396 1 64 . 1 1 9 9 ILE HA H 1 3.778 . . . . . . . A 9 ILE HA . 30396 1 65 . 1 1 9 9 ILE HB H 1 1.965 . . . . . . . A 9 ILE HB . 30396 1 66 . 1 1 9 9 ILE HG12 H 1 1.232 . . . . . . . A 9 ILE HG12 . 30396 1 67 . 1 1 9 9 ILE HG13 H 1 0.949 . . . . . . . A 9 ILE HG13 . 30396 1 68 . 1 1 9 9 ILE HD11 H 1 0.891 . . . . . . . A 9 ILE HD11 . 30396 1 69 . 1 1 9 9 ILE HD12 H 1 0.891 . . . . . . . A 9 ILE HD12 . 30396 1 70 . 1 1 9 9 ILE HD13 H 1 0.891 . . . . . . . A 9 ILE HD13 . 30396 1 71 . 1 1 9 9 ILE N N 15 117.402 . . . . . . . A 9 ILE N . 30396 1 72 . 1 1 10 10 HIS H H 1 8.145 . . . . . . . A 10 HIS H . 30396 1 73 . 1 1 10 10 HIS HA H 1 4.423 . . . . . . . A 10 HIS HA . 30396 1 74 . 1 1 10 10 HIS HB2 H 1 3.313 . . . . . . . A 10 HIS HB2 . 30396 1 75 . 1 1 10 10 HIS HB3 H 1 3.324 . . . . . . . A 10 HIS HB3 . 30396 1 76 . 1 1 10 10 HIS HD2 H 1 7.219 . . . . . . . A 10 HIS HD2 . 30396 1 77 . 1 1 10 10 HIS HE2 H 1 8.530 . . . . . . . A 10 HIS HE2 . 30396 1 78 . 1 1 10 10 HIS N N 15 117.937 . . . . . . . A 10 HIS N . 30396 1 79 . 1 1 11 11 HIS H H 1 8.202 . . . . . . . A 11 HIS H . 30396 1 80 . 1 1 11 11 HIS HA H 1 4.548 . . . . . . . A 11 HIS HA . 30396 1 81 . 1 1 11 11 HIS HB2 H 1 3.530 . . . . . . . A 11 HIS HB2 . 30396 1 82 . 1 1 11 11 HIS HB3 H 1 3.413 . . . . . . . A 11 HIS HB3 . 30396 1 83 . 1 1 11 11 HIS HD2 H 1 7.145 . . . . . . . A 11 HIS HD2 . 30396 1 84 . 1 1 11 11 HIS HE2 H 1 8.492 . . . . . . . A 11 HIS HE2 . 30396 1 85 . 1 1 11 11 HIS N N 15 118.966 . . . . . . . A 11 HIS N . 30396 1 86 . 1 1 12 12 VAL H H 1 8.647 . . . . . . . A 12 VAL H . 30396 1 87 . 1 1 12 12 VAL HA H 1 3.830 . . . . . . . A 12 VAL HA . 30396 1 88 . 1 1 12 12 VAL HB H 1 2.209 . . . . . . . A 12 VAL HB . 30396 1 89 . 1 1 12 12 VAL HG11 H 1 1.000 . . . . . . . A 12 VAL HG11 . 30396 1 90 . 1 1 12 12 VAL HG12 H 1 1.000 . . . . . . . A 12 VAL HG12 . 30396 1 91 . 1 1 12 12 VAL HG13 H 1 1.000 . . . . . . . A 12 VAL HG13 . 30396 1 92 . 1 1 12 12 VAL HG21 H 1 1.102 . . . . . . . A 12 VAL HG21 . 30396 1 93 . 1 1 12 12 VAL HG22 H 1 1.102 . . . . . . . A 12 VAL HG22 . 30396 1 94 . 1 1 12 12 VAL HG23 H 1 1.102 . . . . . . . A 12 VAL HG23 . 30396 1 95 . 1 1 12 12 VAL N N 15 117.922 . . . . . . . A 12 VAL N . 30396 1 96 . 1 1 13 13 GLY H H 1 8.610 . . . . . . . A 13 GLY H . 30396 1 97 . 1 1 13 13 GLY HA2 H 1 3.899 . . . . . . . A 13 GLY HA2 . 30396 1 98 . 1 1 13 13 GLY HA3 H 1 3.809 . . . . . . . A 13 GLY HA3 . 30396 1 99 . 1 1 13 13 GLY N N 15 110.534 . . . . . . . A 13 GLY N . 30396 1 100 . 1 1 14 14 ASN H H 1 7.995 . . . . . . . A 14 ASN H . 30396 1 101 . 1 1 14 14 ASN HA H 1 4.574 . . . . . . . A 14 ASN HA . 30396 1 102 . 1 1 14 14 ASN HB2 H 1 2.818 . . . . . . . A 14 ASN HB2 . 30396 1 103 . 1 1 14 14 ASN HB3 H 1 2.766 . . . . . . . A 14 ASN HB3 . 30396 1 104 . 1 1 14 14 ASN HD21 H 1 6.733 . . . . . . . A 14 ASN HD21 . 30396 1 105 . 1 1 14 14 ASN HD22 H 1 7.454 . . . . . . . A 14 ASN HD22 . 30396 1 106 . 1 1 14 14 ASN N N 15 118.779 . . . . . . . A 14 ASN N . 30396 1 107 . 1 1 14 14 ASN ND2 N 15 113.842 . . . . . . . A 14 ASN ND2 . 30396 1 108 . 1 1 15 15 PHE H H 1 8.111 . . . . . . . A 15 PHE H . 30396 1 109 . 1 1 15 15 PHE HA H 1 4.426 . . . . . . . A 15 PHE HA . 30396 1 110 . 1 1 15 15 PHE HB2 H 1 3.302 . . . . . . . A 15 PHE HB2 . 30396 1 111 . 1 1 15 15 PHE HB3 H 1 3.104 . . . . . . . A 15 PHE HB3 . 30396 1 112 . 1 1 15 15 PHE N N 15 119.908 . . . . . . . A 15 PHE N . 30396 1 113 . 1 1 16 16 VAL H H 1 8.497 . . . . . . . A 16 VAL H . 30396 1 114 . 1 1 16 16 VAL HA H 1 3.734 . . . . . . . A 16 VAL HA . 30396 1 115 . 1 1 16 16 VAL HB H 1 2.115 . . . . . . . A 16 VAL HB . 30396 1 116 . 1 1 16 16 VAL HG11 H 1 1.065 . . . . . . . A 16 VAL HG11 . 30396 1 117 . 1 1 16 16 VAL HG12 H 1 1.065 . . . . . . . A 16 VAL HG12 . 30396 1 118 . 1 1 16 16 VAL HG13 H 1 1.065 . . . . . . . A 16 VAL HG13 . 30396 1 119 . 1 1 16 16 VAL HG21 H 1 0.921 . . . . . . . A 16 VAL HG21 . 30396 1 120 . 1 1 16 16 VAL HG22 H 1 0.921 . . . . . . . A 16 VAL HG22 . 30396 1 121 . 1 1 16 16 VAL HG23 H 1 0.921 . . . . . . . A 16 VAL HG23 . 30396 1 122 . 1 1 16 16 VAL N N 15 118.471 . . . . . . . A 16 VAL N . 30396 1 123 . 1 1 17 17 HIS H H 1 8.280 . . . . . . . A 17 HIS H . 30396 1 124 . 1 1 17 17 HIS HA H 1 4.537 . . . . . . . A 17 HIS HA . 30396 1 125 . 1 1 17 17 HIS HB2 H 1 3.318 . . . . . . . A 17 HIS HB2 . 30396 1 126 . 1 1 17 17 HIS HB3 H 1 3.317 . . . . . . . A 17 HIS HB3 . 30396 1 127 . 1 1 17 17 HIS HD2 H 1 7.321 . . . . . . . A 17 HIS HD2 . 30396 1 128 . 1 1 17 17 HIS HE2 H 1 8.447 . . . . . . . A 17 HIS HE2 . 30396 1 129 . 1 1 17 17 HIS N N 15 117.803 . . . . . . . A 17 HIS N . 30396 1 130 . 1 1 18 18 GLY H H 1 8.094 . . . . . . . A 18 GLY H . 30396 1 131 . 1 1 18 18 GLY HA2 H 1 3.913 . . . . . . . A 18 GLY HA2 . 30396 1 132 . 1 1 18 18 GLY N N 15 112.253 . . . . . . . A 18 GLY N . 30396 1 133 . 1 1 19 19 PHE H H 1 8.209 . . . . . . . A 19 PHE H . 30396 1 134 . 1 1 19 19 PHE HA H 1 4.419 . . . . . . . A 19 PHE HA . 30396 1 135 . 1 1 19 19 PHE HB2 H 1 3.073 . . . . . . . A 19 PHE HB2 . 30396 1 136 . 1 1 19 19 PHE HB3 H 1 2.907 . . . . . . . A 19 PHE HB3 . 30396 1 137 . 1 1 19 19 PHE N N 15 119.256 . . . . . . . A 19 PHE N . 30396 1 138 . 1 1 20 20 SER H H 1 8.122 . . . . . . . A 20 SER H . 30396 1 139 . 1 1 20 20 SER HA H 1 4.258 . . . . . . . A 20 SER HA . 30396 1 140 . 1 1 20 20 SER HB3 H 1 3.911 . . . . . . . A 20 SER HB3 . 30396 1 141 . 1 1 20 20 SER N N 15 116.819 . . . . . . . A 20 SER N . 30396 1 142 . 1 1 21 21 HIS H H 1 8.066 . . . . . . . A 21 HIS H . 30396 1 143 . 1 1 21 21 HIS HA H 1 4.671 . . . . . . . A 21 HIS HA . 30396 1 144 . 1 1 21 21 HIS HB2 H 1 3.204 . . . . . . . A 21 HIS HB2 . 30396 1 145 . 1 1 21 21 HIS HB3 H 1 3.284 . . . . . . . A 21 HIS HB3 . 30396 1 146 . 1 1 21 21 HIS HD2 H 1 7.213 . . . . . . . A 21 HIS HD2 . 30396 1 147 . 1 1 21 21 HIS HE1 H 1 8.538 . . . . . . . A 21 HIS HE1 . 30396 1 148 . 1 1 21 21 HIS HE2 H 1 7.221 . . . . . . . A 21 HIS HE2 . 30396 1 149 . 1 1 21 21 HIS N N 15 117.926 . . . . . . . A 21 HIS N . 30396 1 150 . 1 1 22 22 VAL H H 1 7.809 . . . . . . . A 22 VAL H . 30396 1 151 . 1 1 22 22 VAL HA H 1 3.897 . . . . . . . A 22 VAL HA . 30396 1 152 . 1 1 22 22 VAL HB H 1 1.846 . . . . . . . A 22 VAL HB . 30396 1 153 . 1 1 22 22 VAL HG11 H 1 0.596 . . . . . . . A 22 VAL HG11 . 30396 1 154 . 1 1 22 22 VAL HG12 H 1 0.596 . . . . . . . A 22 VAL HG12 . 30396 1 155 . 1 1 22 22 VAL HG13 H 1 0.596 . . . . . . . A 22 VAL HG13 . 30396 1 156 . 1 1 22 22 VAL HG21 H 1 0.823 . . . . . . . A 22 VAL HG21 . 30396 1 157 . 1 1 22 22 VAL HG22 H 1 0.823 . . . . . . . A 22 VAL HG22 . 30396 1 158 . 1 1 22 22 VAL HG23 H 1 0.823 . . . . . . . A 22 VAL HG23 . 30396 1 159 . 1 1 22 22 VAL N N 15 118.840 . . . . . . . A 22 VAL N . 30396 1 160 . 1 1 23 23 PHE H H 1 7.857 . . . . . . . A 23 PHE H . 30396 1 161 . 1 1 23 23 PHE HA H 1 4.578 . . . . . . . A 23 PHE HA . 30396 1 162 . 1 1 23 23 PHE HB2 H 1 2.744 . . . . . . . A 23 PHE HB2 . 30396 1 163 . 1 1 23 23 PHE HB3 H 1 2.989 . . . . . . . A 23 PHE HB3 . 30396 1 164 . 1 1 23 23 PHE N N 15 118.044 . . . . . . . A 23 PHE N . 30396 1 stop_ save_