################################### # 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_ph44 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ph44 _Assigned_chem_shift_list.Entry_ID 7050 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 $sample_1 isotropic 7050 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 ASN H H 1 8.938 0.002 . 1 . . . . 2 ASN H . 7050 1 2 . 1 1 2 2 ASN HA H 1 4.751 0.006 . 1 . . . . 2 ASN HA . 7050 1 3 . 1 1 2 2 ASN HB2 H 1 2.705 0.012 . 1 . . . . 2 ASN HB2 . 7050 1 4 . 1 1 2 2 ASN HB3 H 1 2.705 0.012 . 1 . . . . 2 ASN HB3 . 7050 1 5 . 1 1 2 2 ASN HD21 H 1 7.019 0.001 . 1 . . . . 2 ASN HD21 . 7050 1 6 . 1 1 2 2 ASN HD22 H 1 7.683 0 . 1 . . . . 2 ASN HD22 . 7050 1 7 . 1 1 3 3 PHE H H 1 8.639 0.004 . 1 . . . . 3 PHE H . 7050 1 8 . 1 1 3 3 PHE HA H 1 4.627 0.002 . 1 . . . . 3 PHE HA . 7050 1 9 . 1 1 3 3 PHE HB2 H 1 3.164 0.006 . 2 . . . . 3 PHE HB2 . 7050 1 10 . 1 1 3 3 PHE HB3 H 1 3.006 0.006 . 2 . . . . 3 PHE HB3 . 7050 1 11 . 1 1 3 3 PHE HD1 H 1 7.262 0.008 . 1 . . . . 3 PHE HD1 . 7050 1 12 . 1 1 3 3 PHE HD2 H 1 7.262 0.008 . 1 . . . . 3 PHE HD2 . 7050 1 13 . 1 1 3 3 PHE HE1 H 1 7.337 0.003 . 1 . . . . 3 PHE HE1 . 7050 1 14 . 1 1 3 3 PHE HE2 H 1 7.337 0.003 . 1 . . . . 3 PHE HE2 . 7050 1 15 . 1 1 4 4 ALA H H 1 8.533 0.002 . 1 . . . . 4 ALA H . 7050 1 16 . 1 1 4 4 ALA HA H 1 4.322 0.005 . 1 . . . . 4 ALA HA . 7050 1 17 . 1 1 4 4 ALA HB1 H 1 1.374 0.001 . 1 . . . . 4 ALA HB . 7050 1 18 . 1 1 4 4 ALA HB2 H 1 1.374 0.001 . 1 . . . . 4 ALA HB . 7050 1 19 . 1 1 4 4 ALA HB3 H 1 1.374 0.001 . 1 . . . . 4 ALA HB . 7050 1 20 . 1 1 5 5 GLY H H 1 8.023 0.007 . 1 . . . . 5 GLY H . 7050 1 21 . 1 1 5 5 GLY HA2 H 1 3.905 0.007 . 1 . . . . 5 GLY HA2 . 7050 1 22 . 1 1 5 5 GLY HA3 H 1 3.905 0.007 . 1 . . . . 5 GLY HA3 . 7050 1 23 . 1 1 6 6 GLY H H 1 8.314 0.008 . 1 . . . . 6 GLY H . 7050 1 24 . 1 1 6 6 GLY HA2 H 1 3.974 0.009 . 1 . . . . 6 GLY HA2 . 7050 1 25 . 1 1 6 6 GLY HA3 H 1 3.974 0.009 . 1 . . . . 6 GLY HA3 . 7050 1 26 . 1 1 7 7 CYS H H 1 8.381 0.006 . 1 . . . . 7 CYS H . 7050 1 27 . 1 1 7 7 CYS HA H 1 4.776 0.002 . 1 . . . . 7 CYS HA . 7050 1 28 . 1 1 7 7 CYS HB2 H 1 3.191 0.003 . 2 . . . . 7 CYS HB2 . 7050 1 29 . 1 1 7 7 CYS HB3 H 1 2.604 0.009 . 2 . . . . 7 CYS HB3 . 7050 1 30 . 1 1 8 8 LEU H H 1 8.731 0.003 . 1 . . . . 8 LEU H . 7050 1 31 . 1 1 8 8 LEU HA H 1 4.306 0.004 . 1 . . . . 8 LEU HA . 7050 1 32 . 1 1 8 8 LEU HB2 H 1 1.619 0.005 . 1 . . . . 8 LEU HB2 . 7050 1 33 . 1 1 8 8 LEU HB3 H 1 1.619 0.005 . 1 . . . . 8 LEU HB3 . 7050 1 34 . 1 1 8 8 LEU HG H 1 1.471 0.003 . 1 . . . . 8 LEU HG . 7050 1 35 . 1 1 8 8 LEU HD11 H 1 0.772 0.001 . 1 . . . . 8 LEU HD1 . 7050 1 36 . 1 1 8 8 LEU HD12 H 1 0.772 0.001 . 1 . . . . 8 LEU HD1 . 7050 1 37 . 1 1 8 8 LEU HD13 H 1 0.772 0.001 . 1 . . . . 8 LEU HD1 . 7050 1 38 . 1 1 8 8 LEU HD21 H 1 0.82 0.003 . 1 . . . . 8 LEU HD2 . 7050 1 39 . 1 1 8 8 LEU HD22 H 1 0.82 0.003 . 1 . . . . 8 LEU HD2 . 7050 1 40 . 1 1 8 8 LEU HD23 H 1 0.82 0.003 . 1 . . . . 8 LEU HD2 . 7050 1 41 . 1 1 9 9 THR H H 1 8.149 0.001 . 1 . . . . 9 THR H . 7050 1 42 . 1 1 9 9 THR HA H 1 4.083 0.01 . 1 . . . . 9 THR HA . 7050 1 43 . 1 1 9 9 THR HB H 1 4.051 0 . 1 . . . . 9 THR HB . 7050 1 44 . 1 1 9 9 THR HG21 H 1 1.284 0.004 . 1 . . . . 9 THR HG2 . 7050 1 45 . 1 1 9 9 THR HG22 H 1 1.284 0.004 . 1 . . . . 9 THR HG2 . 7050 1 46 . 1 1 9 9 THR HG23 H 1 1.284 0.004 . 1 . . . . 9 THR HG2 . 7050 1 47 . 1 1 10 10 GLY H H 1 9.044 0.001 . 1 . . . . 10 GLY H . 7050 1 48 . 1 1 10 10 GLY HA2 H 1 4.252 0.008 . 2 . . . . 10 GLY HA2 . 7050 1 49 . 1 1 10 10 GLY HA3 H 1 3.568 0.006 . 2 . . . . 10 GLY HA3 . 7050 1 50 . 1 1 11 11 PHE H H 1 8.442 0.005 . 1 . . . . 11 PHE H . 7050 1 51 . 1 1 11 11 PHE HA H 1 5.119 0.004 . 1 . . . . 11 PHE HA . 7050 1 52 . 1 1 11 11 PHE HB2 H 1 3.428 0.004 . 2 . . . . 11 PHE HB2 . 7050 1 53 . 1 1 11 11 PHE HB3 H 1 2.544 0.007 . 2 . . . . 11 PHE HB3 . 7050 1 54 . 1 1 11 11 PHE HD1 H 1 6.835 0.002 . 1 . . . . 11 PHE HD1 . 7050 1 55 . 1 1 11 11 PHE HD2 H 1 6.835 0.002 . 1 . . . . 11 PHE HD2 . 7050 1 56 . 1 1 11 11 PHE HE1 H 1 7.346 0.003 . 1 . . . . 11 PHE HE1 . 7050 1 57 . 1 1 11 11 PHE HE2 H 1 7.346 0.003 . 1 . . . . 11 PHE HE2 . 7050 1 58 . 1 1 12 12 MET H H 1 9.455 0.006 . 1 . . . . 12 MET H . 7050 1 59 . 1 1 12 12 MET HA H 1 4.791 0.004 . 1 . . . . 12 MET HA . 7050 1 60 . 1 1 12 12 MET HB2 H 1 1.977 0.028 . 1 . . . . 12 MET HB2 . 7050 1 61 . 1 1 12 12 MET HB3 H 1 1.977 0.028 . 1 . . . . 12 MET HB3 . 7050 1 62 . 1 1 12 12 MET HG2 H 1 2.431 0.02 . 1 . . . . 12 MET HG2 . 7050 1 63 . 1 1 12 12 MET HG3 H 1 2.431 0.02 . 1 . . . . 12 MET HG3 . 7050 1 64 . 1 1 13 13 ARG H H 1 8.642 0.003 . 1 . . . . 13 ARG H . 7050 1 65 . 1 1 13 13 ARG HA H 1 5.093 0.007 . 1 . . . . 13 ARG HA . 7050 1 66 . 1 1 13 13 ARG HB2 H 1 1.622 0.004 . 1 . . . . 13 ARG HB2 . 7050 1 67 . 1 1 13 13 ARG HB3 H 1 1.622 0.004 . 1 . . . . 13 ARG HB3 . 7050 1 68 . 1 1 13 13 ARG HG2 H 1 1.818 0.002 . 1 . . . . 13 ARG HG2 . 7050 1 69 . 1 1 13 13 ARG HG3 H 1 1.818 0.002 . 1 . . . . 13 ARG HG3 . 7050 1 70 . 1 1 13 13 ARG HD2 H 1 3.067 0.005 . 1 . . . . 13 ARG HD2 . 7050 1 71 . 1 1 13 13 ARG HD3 H 1 3.067 0.005 . 1 . . . . 13 ARG HD3 . 7050 1 72 . 1 1 13 13 ARG HE H 1 7.138 0.005 . 1 . . . . 13 ARG HE . 7050 1 73 . 1 1 13 13 ARG HH11 H 1 6.48 0.011 . 1 . . . . 13 ARG HH11 . 7050 1 74 . 1 1 13 13 ARG HH12 H 1 6.48 0.011 . 1 . . . . 13 ARG HH12 . 7050 1 75 . 1 1 13 13 ARG HH21 H 1 6.732 0.016 . 1 . . . . 13 ARG HH21 . 7050 1 76 . 1 1 13 13 ARG HH22 H 1 6.732 0.016 . 1 . . . . 13 ARG HH22 . 7050 1 77 . 1 1 14 14 THR H H 1 9.106 0.004 . 1 . . . . 14 THR H . 7050 1 78 . 1 1 14 14 THR HA H 1 4.763 0.006 . 1 . . . . 14 THR HA . 7050 1 79 . 1 1 14 14 THR HG21 H 1 1.266 0.002 . 1 . . . . 14 THR HG2 . 7050 1 80 . 1 1 14 14 THR HG22 H 1 1.266 0.002 . 1 . . . . 14 THR HG2 . 7050 1 81 . 1 1 14 14 THR HG23 H 1 1.266 0.002 . 1 . . . . 14 THR HG2 . 7050 1 82 . 1 1 15 15 PRO HA H 1 4.367 0.003 . 1 . . . . 15 PRO HA . 7050 1 83 . 1 1 15 15 PRO HB2 H 1 2.008 0.009 . 2 . . . . 15 PRO HB2 . 7050 1 84 . 1 1 15 15 PRO HB3 H 1 2.456 0.004 . 2 . . . . 15 PRO HB3 . 7050 1 85 . 1 1 15 15 PRO HG2 H 1 2.163 0.001 . 1 . . . . 15 PRO HG2 . 7050 1 86 . 1 1 15 15 PRO HG3 H 1 2.163 0.001 . 1 . . . . 15 PRO HG3 . 7050 1 87 . 1 1 15 15 PRO HD2 H 1 3.934 0.011 . 2 . . . . 15 PRO HD2 . 7050 1 88 . 1 1 15 15 PRO HD3 H 1 3.846 0.01 . 2 . . . . 15 PRO HD3 . 7050 1 89 . 1 1 16 16 ASP H H 1 8.004 0.002 . 1 . . . . 16 ASP H . 7050 1 90 . 1 1 16 16 ASP HA H 1 4.604 0.006 . 1 . . . . 16 ASP HA . 7050 1 91 . 1 1 16 16 ASP HB2 H 1 2.653 0.002 . 2 . . . . 16 ASP HB2 . 7050 1 92 . 1 1 16 16 ASP HB3 H 1 2.973 0.004 . 2 . . . . 16 ASP HB3 . 7050 1 93 . 1 1 17 17 GLY H H 1 8.376 0.003 . 1 . . . . 17 GLY H . 7050 1 94 . 1 1 17 17 GLY HA2 H 1 4.227 0.008 . 2 . . . . 17 GLY HA2 . 7050 1 95 . 1 1 17 17 GLY HA3 H 1 3.588 0.007 . 2 . . . . 17 GLY HA3 . 7050 1 96 . 1 1 18 18 ARG H H 1 7.673 0.001 . 1 . . . . 18 ARG H . 7050 1 97 . 1 1 18 18 ARG HA H 1 4.469 0.002 . 1 . . . . 18 ARG HA . 7050 1 98 . 1 1 18 18 ARG HB2 H 1 1.829 0.003 . 1 . . . . 18 ARG HB2 . 7050 1 99 . 1 1 18 18 ARG HB3 H 1 1.829 0.003 . 1 . . . . 18 ARG HB3 . 7050 1 100 . 1 1 18 18 ARG HG2 H 1 1.52 0.008 . 1 . . . . 18 ARG HG2 . 7050 1 101 . 1 1 18 18 ARG HG3 H 1 1.52 0.008 . 1 . . . . 18 ARG HG3 . 7050 1 102 . 1 1 18 18 ARG HD2 H 1 3.166 0.007 . 1 . . . . 18 ARG HD2 . 7050 1 103 . 1 1 18 18 ARG HD3 H 1 3.166 0.007 . 1 . . . . 18 ARG HD3 . 7050 1 104 . 1 1 18 18 ARG HE H 1 7.517 0.002 . 1 . . . . 18 ARG HE . 7050 1 105 . 1 1 18 18 ARG HH11 H 1 6.6 0.008 . 1 . . . . 18 ARG HH11 . 7050 1 106 . 1 1 18 18 ARG HH12 H 1 6.6 0.008 . 1 . . . . 18 ARG HH12 . 7050 1 107 . 1 1 18 18 ARG HH21 H 1 6.912 0.017 . 1 . . . . 18 ARG HH21 . 7050 1 108 . 1 1 18 18 ARG HH22 H 1 6.912 0.017 . 1 . . . . 18 ARG HH22 . 7050 1 109 . 1 1 19 19 CYS H H 1 8.633 0.003 . 1 . . . . 19 CYS H . 7050 1 110 . 1 1 19 19 CYS HA H 1 5.403 0.005 . 1 . . . . 19 CYS HA . 7050 1 111 . 1 1 19 19 CYS HB2 H 1 2.783 0.01 . 1 . . . . 19 CYS HB2 . 7050 1 112 . 1 1 19 19 CYS HB3 H 1 2.783 0.01 . 1 . . . . 19 CYS HB3 . 7050 1 113 . 1 1 20 20 LYS H H 1 9.489 0.005 . 1 . . . . 20 LYS H . 7050 1 114 . 1 1 20 20 LYS HA H 1 5.127 0.005 . 1 . . . . 20 LYS HA . 7050 1 115 . 1 1 20 20 LYS HB2 H 1 1.817 0.008 . 1 . . . . 20 LYS HB2 . 7050 1 116 . 1 1 20 20 LYS HB3 H 1 1.817 0.008 . 1 . . . . 20 LYS HB3 . 7050 1 117 . 1 1 20 20 LYS HG2 H 1 1.452 0.005 . 1 . . . . 20 LYS HG2 . 7050 1 118 . 1 1 20 20 LYS HG3 H 1 1.452 0.005 . 1 . . . . 20 LYS HG3 . 7050 1 119 . 1 1 20 20 LYS HD2 H 1 1.703 0.021 . 1 . . . . 20 LYS HD2 . 7050 1 120 . 1 1 20 20 LYS HD3 H 1 1.703 0.021 . 1 . . . . 20 LYS HD3 . 7050 1 121 . 1 1 20 20 LYS HE2 H 1 2.983 0.012 . 1 . . . . 20 LYS HE2 . 7050 1 122 . 1 1 20 20 LYS HE3 H 1 2.983 0.012 . 1 . . . . 20 LYS HE3 . 7050 1 123 . 1 1 20 20 LYS HZ1 H 1 7.678 0.002 . 1 . . . . 20 LYS HZ . 7050 1 124 . 1 1 20 20 LYS HZ2 H 1 7.678 0.002 . 1 . . . . 20 LYS HZ . 7050 1 125 . 1 1 20 20 LYS HZ3 H 1 7.678 0.002 . 1 . . . . 20 LYS HZ . 7050 1 126 . 1 1 21 21 PRO HA H 1 3.977 0.008 . 1 . . . . 21 PRO HA . 7050 1 127 . 1 1 21 21 PRO HB2 H 1 1.569 0.008 . 2 . . . . 21 PRO HB2 . 7050 1 128 . 1 1 21 21 PRO HB3 H 1 1.729 0.004 . 2 . . . . 21 PRO HB3 . 7050 1 129 . 1 1 21 21 PRO HG2 H 1 1.856 0.009 . 2 . . . . 21 PRO HG2 . 7050 1 130 . 1 1 21 21 PRO HG3 H 1 2.022 0.006 . 2 . . . . 21 PRO HG3 . 7050 1 131 . 1 1 21 21 PRO HD2 H 1 3.728 0.003 . 2 . . . . 21 PRO HD2 . 7050 1 132 . 1 1 21 21 PRO HD3 H 1 3.922 0.009 . 2 . . . . 21 PRO HD3 . 7050 1 133 . 1 1 22 22 THR H H 1 8.001 0.001 . 1 . . . . 22 THR H . 7050 1 134 . 1 1 22 22 THR HA H 1 4.051 0.016 . 1 . . . . 22 THR HA . 7050 1 135 . 1 1 22 22 THR HB H 1 4.027 0 . 1 . . . . 22 THR HB . 7050 1 136 . 1 1 22 22 THR HG21 H 1 0.98 0 . 1 . . . . 22 THR HG2 . 7050 1 137 . 1 1 22 22 THR HG22 H 1 0.98 0 . 1 . . . . 22 THR HG2 . 7050 1 138 . 1 1 22 22 THR HG23 H 1 0.98 0 . 1 . . . . 22 THR HG2 . 7050 1 139 . 1 1 23 23 PHE H H 1 7.474 0.005 . 1 . . . . 23 PHE H . 7050 1 140 . 1 1 23 23 PHE HA H 1 4.43 0.003 . 1 . . . . 23 PHE HA . 7050 1 141 . 1 1 23 23 PHE HB2 H 1 3.065 0.002 . 2 . . . . 23 PHE HB2 . 7050 1 142 . 1 1 23 23 PHE HB3 H 1 2.987 0.013 . 2 . . . . 23 PHE HB3 . 7050 1 143 . 1 1 23 23 PHE HD1 H 1 7.201 0.003 . 1 . . . . 23 PHE HD1 . 7050 1 144 . 1 1 23 23 PHE HD2 H 1 7.201 0.003 . 1 . . . . 23 PHE HD2 . 7050 1 stop_ save_