################################### # 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_SMURF2WW31 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SMURF2WW31 _Assigned_chem_shift_list.Entry_ID 18502 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 3 '2D 1H-1H NOESY' . . . 18502 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 1 1 GLY HA2 H 1 4.123 0.020 . 2 . . . A 297 GLY HA2 . 18502 1 2 . 1 1 1 1 GLY H H 1 8.099 0.017 . 1 . . . A 297 GLY H1 . 18502 1 3 . 1 1 2 2 PRO HA H 1 4.238 0.020 . 1 . . . A 298 PRO HA . 18502 1 4 . 1 1 2 2 PRO HB2 H 1 2.037 0.020 . 2 . . . A 298 PRO HB2 . 18502 1 5 . 1 1 2 2 PRO HG2 H 1 1.765 0.020 . 2 . . . A 298 PRO HG2 . 18502 1 6 . 1 1 2 2 PRO HG3 H 1 1.658 0.020 . 2 . . . A 298 PRO HG3 . 18502 1 7 . 1 1 2 2 PRO HD2 H 1 3.547 0.020 . 2 . . . A 298 PRO HD2 . 18502 1 8 . 1 1 2 2 PRO HD3 H 1 3.483 0.020 . 2 . . . A 298 PRO HD3 . 18502 1 9 . 1 1 3 3 LEU H H 1 8.579 0.020 . 1 . . . A 299 LEU H . 18502 1 10 . 1 1 3 3 LEU HA H 1 3.854 0.002 . 1 . . . A 299 LEU HA . 18502 1 11 . 1 1 3 3 LEU HB2 H 1 1.516 0.020 . 2 . . . A 299 LEU HB2 . 18502 1 12 . 1 1 3 3 LEU HB3 H 1 1.319 0.020 . 2 . . . A 299 LEU HB3 . 18502 1 13 . 1 1 3 3 LEU HG H 1 1.669 0.020 . 1 . . . A 299 LEU HG . 18502 1 14 . 1 1 3 3 LEU HD11 H 1 0.835 0.002 . 2 . . . A 299 LEU HD11 . 18502 1 15 . 1 1 3 3 LEU HD12 H 1 0.835 0.002 . 2 . . . A 299 LEU HD12 . 18502 1 16 . 1 1 3 3 LEU HD13 H 1 0.835 0.002 . 2 . . . A 299 LEU HD13 . 18502 1 17 . 1 1 3 3 LEU HD21 H 1 0.625 0.020 . 2 . . . A 299 LEU HD21 . 18502 1 18 . 1 1 3 3 LEU HD22 H 1 0.625 0.020 . 2 . . . A 299 LEU HD22 . 18502 1 19 . 1 1 3 3 LEU HD23 H 1 0.625 0.020 . 2 . . . A 299 LEU HD23 . 18502 1 20 . 1 1 4 4 PRO HA H 1 4.515 0.020 . 1 . . . A 300 PRO HA . 18502 1 21 . 1 1 4 4 PRO HB2 H 1 2.232 0.003 . 2 . . . A 300 PRO HB2 . 18502 1 22 . 1 1 4 4 PRO HB3 H 1 1.682 0.003 . 2 . . . A 300 PRO HB3 . 18502 1 23 . 1 1 4 4 PRO HG2 H 1 1.439 0.001 . 2 . . . A 300 PRO HG2 . 18502 1 24 . 1 1 4 4 PRO HG3 H 1 1.036 0.020 . 2 . . . A 300 PRO HG3 . 18502 1 25 . 1 1 4 4 PRO HD2 H 1 3.087 0.020 . 2 . . . A 300 PRO HD2 . 18502 1 26 . 1 1 4 4 PRO HD3 H 1 2.518 0.020 . 2 . . . A 300 PRO HD3 . 18502 1 27 . 1 1 5 5 PRO HA H 1 4.277 0.020 . 1 . . . A 301 PRO HA . 18502 1 28 . 1 1 5 5 PRO HB2 H 1 2.215 0.020 . 2 . . . A 301 PRO HB2 . 18502 1 29 . 1 1 5 5 PRO HG2 H 1 1.977 0.020 . 2 . . . A 301 PRO HG2 . 18502 1 30 . 1 1 5 5 PRO HG3 H 1 1.858 0.020 . 2 . . . A 301 PRO HG3 . 18502 1 31 . 1 1 5 5 PRO HD2 H 1 3.693 0.020 . 2 . . . A 301 PRO HD2 . 18502 1 32 . 1 1 5 5 PRO HD3 H 1 3.440 0.020 . 2 . . . A 301 PRO HD3 . 18502 1 33 . 1 1 6 6 GLY H H 1 8.892 0.020 . 1 . . . A 302 GLY H . 18502 1 34 . 1 1 6 6 GLY HA2 H 1 3.649 0.001 . 2 . . . A 302 GLY HA2 . 18502 1 35 . 1 1 6 6 GLY HA3 H 1 4.037 0.006 . 2 . . . A 302 GLY HA3 . 18502 1 36 . 1 1 7 7 TRP H H 1 7.432 0.001 . 1 . . . A 303 TRP H . 18502 1 37 . 1 1 7 7 TRP HA H 1 5.881 0.002 . 1 . . . A 303 TRP HA . 18502 1 38 . 1 1 7 7 TRP HB2 H 1 3.065 0.020 . 2 . . . A 303 TRP HB2 . 18502 1 39 . 1 1 7 7 TRP HB3 H 1 2.904 0.001 . 2 . . . A 303 TRP HB3 . 18502 1 40 . 1 1 7 7 TRP HD1 H 1 6.858 0.016 . 1 . . . A 303 TRP HD1 . 18502 1 41 . 1 1 7 7 TRP HE1 H 1 10.021 0.003 . 1 . . . A 303 TRP HE1 . 18502 1 42 . 1 1 7 7 TRP HE3 H 1 6.470 0.020 . 1 . . . A 303 TRP HE3 . 18502 1 43 . 1 1 7 7 TRP HZ2 H 1 7.165 0.020 . 1 . . . A 303 TRP HZ2 . 18502 1 44 . 1 1 7 7 TRP HZ3 H 1 6.473 0.020 . 1 . . . A 303 TRP HZ3 . 18502 1 45 . 1 1 7 7 TRP HH2 H 1 6.850 0.020 . 1 . . . A 303 TRP HH2 . 18502 1 46 . 1 1 8 8 GLU H H 1 9.291 0.001 . 1 . . . A 304 GLU H . 18502 1 47 . 1 1 8 8 GLU HA H 1 4.588 0.020 . 1 . . . A 304 GLU HA . 18502 1 48 . 1 1 8 8 GLU HB2 H 1 1.960 0.006 . 2 . . . A 304 GLU HB2 . 18502 1 49 . 1 1 8 8 GLU HB3 H 1 1.660 0.004 . 2 . . . A 304 GLU HB3 . 18502 1 50 . 1 1 8 8 GLU HG2 H 1 2.266 0.004 . 2 . . . A 304 GLU HG2 . 18502 1 51 . 1 1 8 8 GLU HG3 H 1 1.924 0.002 . 2 . . . A 304 GLU HG3 . 18502 1 52 . 1 1 9 9 ILE H H 1 8.521 0.020 . 1 . . . A 305 ILE H . 18502 1 53 . 1 1 9 9 ILE HA H 1 4.207 0.020 . 1 . . . A 305 ILE HA . 18502 1 54 . 1 1 9 9 ILE HB H 1 1.314 0.020 . 1 . . . A 305 ILE HB . 18502 1 55 . 1 1 9 9 ILE HG12 H 1 0.830 0.002 . 2 . . . A 305 ILE HG12 . 18502 1 56 . 1 1 9 9 ILE HG13 H 1 0.731 0.020 . 2 . . . A 305 ILE HG13 . 18502 1 57 . 1 1 9 9 ILE HG21 H 1 0.492 0.020 . 1 . . . A 305 ILE HG21 . 18502 1 58 . 1 1 9 9 ILE HG22 H 1 0.492 0.020 . 1 . . . A 305 ILE HG22 . 18502 1 59 . 1 1 9 9 ILE HG23 H 1 0.492 0.020 . 1 . . . A 305 ILE HG23 . 18502 1 60 . 1 1 9 9 ILE HD11 H 1 0.628 0.001 . 1 . . . A 305 ILE HD11 . 18502 1 61 . 1 1 9 9 ILE HD12 H 1 0.628 0.001 . 1 . . . A 305 ILE HD12 . 18502 1 62 . 1 1 9 9 ILE HD13 H 1 0.628 0.001 . 1 . . . A 305 ILE HD13 . 18502 1 63 . 1 1 10 10 ARG H H 1 8.067 0.001 . 1 . . . A 306 ARG H . 18502 1 64 . 1 1 10 10 ARG HA H 1 4.187 0.006 . 1 . . . A 306 ARG HA . 18502 1 65 . 1 1 10 10 ARG HB2 H 1 1.296 0.009 . 2 . . . A 306 ARG HB2 . 18502 1 66 . 1 1 10 10 ARG HB3 H 1 -0.124 0.003 . 2 . . . A 306 ARG HB3 . 18502 1 67 . 1 1 10 10 ARG HG2 H 1 0.772 0.003 . 2 . . . A 306 ARG HG2 . 18502 1 68 . 1 1 10 10 ARG HG3 H 1 0.325 0.003 . 2 . . . A 306 ARG HG3 . 18502 1 69 . 1 1 10 10 ARG HD2 H 1 1.440 0.004 . 2 . . . A 306 ARG HD2 . 18502 1 70 . 1 1 10 10 ARG HD3 H 1 1.291 0.002 . 2 . . . A 306 ARG HD3 . 18502 1 71 . 1 1 11 11 ASN H H 1 8.038 0.020 . 1 . . . A 307 ASN H . 18502 1 72 . 1 1 11 11 ASN HA H 1 5.682 0.002 . 1 . . . A 307 ASN HA . 18502 1 73 . 1 1 11 11 ASN HB2 H 1 2.199 0.020 . 2 . . . A 307 ASN HB2 . 18502 1 74 . 1 1 11 11 ASN HD21 H 1 6.819 0.020 . 2 . . . A 307 ASN HD21 . 18502 1 75 . 1 1 11 11 ASN HD22 H 1 6.615 0.020 . 2 . . . A 307 ASN HD22 . 18502 1 76 . 1 1 12 12 THR H H 1 9.506 0.020 . 1 . . . A 308 THR H . 18502 1 77 . 1 1 12 12 THR HA H 1 4.450 0.020 . 1 . . . A 308 THR HA . 18502 1 78 . 1 1 12 12 THR HG21 H 1 1.241 0.020 . 1 . . . A 308 THR HG21 . 18502 1 79 . 1 1 12 12 THR HG22 H 1 1.241 0.020 . 1 . . . A 308 THR HG22 . 18502 1 80 . 1 1 12 12 THR HG23 H 1 1.241 0.020 . 1 . . . A 308 THR HG23 . 18502 1 81 . 1 1 13 13 ALA HA H 1 4.037 0.020 . 1 . . . A 309 ALA HA . 18502 1 82 . 1 1 13 13 ALA HB1 H 1 1.340 0.020 . 1 . . . A 309 ALA HB1 . 18502 1 83 . 1 1 13 13 ALA HB2 H 1 1.340 0.020 . 1 . . . A 309 ALA HB2 . 18502 1 84 . 1 1 13 13 ALA HB3 H 1 1.340 0.020 . 1 . . . A 309 ALA HB3 . 18502 1 85 . 1 1 14 14 THR HA H 1 4.227 0.020 . 1 . . . A 310 THR HA . 18502 1 86 . 1 1 14 14 THR HB H 1 4.338 0.020 . 1 . . . A 310 THR HB . 18502 1 87 . 1 1 14 14 THR HG21 H 1 0.984 0.001 . 1 . . . A 310 THR HG21 . 18502 1 88 . 1 1 14 14 THR HG22 H 1 0.984 0.001 . 1 . . . A 310 THR HG22 . 18502 1 89 . 1 1 14 14 THR HG23 H 1 0.984 0.001 . 1 . . . A 310 THR HG23 . 18502 1 90 . 1 1 15 15 GLY H H 1 7.818 0.001 . 1 . . . A 311 GLY H . 18502 1 91 . 1 1 15 15 GLY HA2 H 1 3.402 0.020 . 2 . . . A 311 GLY HA2 . 18502 1 92 . 1 1 15 15 GLY HA3 H 1 4.141 0.020 . 2 . . . A 311 GLY HA3 . 18502 1 93 . 1 1 16 16 ARG H H 1 7.299 0.020 . 1 . . . A 312 ARG H . 18502 1 94 . 1 1 16 16 ARG HA H 1 4.144 0.020 . 1 . . . A 312 ARG HA . 18502 1 95 . 1 1 16 16 ARG HB2 H 1 1.789 0.020 . 2 . . . A 312 ARG HB2 . 18502 1 96 . 1 1 16 16 ARG HB3 H 1 1.630 0.020 . 2 . . . A 312 ARG HB3 . 18502 1 97 . 1 1 16 16 ARG HG2 H 1 1.470 0.001 . 2 . . . A 312 ARG HG2 . 18502 1 98 . 1 1 16 16 ARG HG3 H 1 1.240 0.020 . 2 . . . A 312 ARG HG3 . 18502 1 99 . 1 1 16 16 ARG HD2 H 1 2.669 0.001 . 2 . . . A 312 ARG HD2 . 18502 1 100 . 1 1 16 16 ARG HD3 H 1 2.469 0.006 . 2 . . . A 312 ARG HD3 . 18502 1 101 . 1 1 16 16 ARG HE H 1 6.952 0.020 . 1 . . . A 312 ARG HE . 18502 1 102 . 1 1 17 17 VAL H H 1 8.477 0.020 . 1 . . . A 313 VAL H . 18502 1 103 . 1 1 17 17 VAL HA H 1 4.311 0.005 . 1 . . . A 313 VAL HA . 18502 1 104 . 1 1 17 17 VAL HB H 1 1.717 0.020 . 1 . . . A 313 VAL HB . 18502 1 105 . 1 1 17 17 VAL HG11 H 1 0.778 0.002 . 2 . . . A 313 VAL HG11 . 18502 1 106 . 1 1 17 17 VAL HG12 H 1 0.778 0.002 . 2 . . . A 313 VAL HG12 . 18502 1 107 . 1 1 17 17 VAL HG13 H 1 0.778 0.002 . 2 . . . A 313 VAL HG13 . 18502 1 108 . 1 1 17 17 VAL HG21 H 1 0.489 0.020 . 2 . . . A 313 VAL HG21 . 18502 1 109 . 1 1 17 17 VAL HG22 H 1 0.489 0.020 . 2 . . . A 313 VAL HG22 . 18502 1 110 . 1 1 17 17 VAL HG23 H 1 0.489 0.020 . 2 . . . A 313 VAL HG23 . 18502 1 111 . 1 1 18 18 TYR H H 1 8.694 0.020 . 1 . . . A 314 TYR H . 18502 1 112 . 1 1 18 18 TYR HA H 1 4.698 0.020 . 1 . . . A 314 TYR HA . 18502 1 113 . 1 1 18 18 TYR HB2 H 1 2.829 0.024 . 2 . . . A 314 TYR HB2 . 18502 1 114 . 1 1 18 18 TYR HB3 H 1 2.359 0.031 . 2 . . . A 314 TYR HB3 . 18502 1 115 . 1 1 18 18 TYR HD2 H 1 6.614 0.001 . 3 . . . A 314 TYR HD2 . 18502 1 116 . 1 1 18 18 TYR HE2 H 1 6.054 0.001 . 3 . . . A 314 TYR HE2 . 18502 1 117 . 1 1 19 19 PHE H H 1 8.870 0.002 . 1 . . . A 315 PHE H . 18502 1 118 . 1 1 19 19 PHE HA H 1 4.877 0.020 . 1 . . . A 315 PHE HA . 18502 1 119 . 1 1 19 19 PHE HB2 H 1 3.064 0.003 . 2 . . . A 315 PHE HB2 . 18502 1 120 . 1 1 19 19 PHE HB3 H 1 2.927 0.005 . 2 . . . A 315 PHE HB3 . 18502 1 121 . 1 1 19 19 PHE HD1 H 1 6.809 0.020 . 3 . . . A 315 PHE HD1 . 18502 1 122 . 1 1 19 19 PHE HE1 H 1 7.016 0.003 . 3 . . . A 315 PHE HE1 . 18502 1 123 . 1 1 19 19 PHE HZ H 1 7.123 0.020 . 1 . . . A 315 PHE HZ . 18502 1 124 . 1 1 20 20 VAL H H 1 9.303 0.020 . 1 . . . A 316 VAL H . 18502 1 125 . 1 1 20 20 VAL HA H 1 4.016 0.003 . 1 . . . A 316 VAL HA . 18502 1 126 . 1 1 20 20 VAL HB H 1 1.588 0.020 . 1 . . . A 316 VAL HB . 18502 1 127 . 1 1 20 20 VAL HG11 H 1 0.344 0.020 . 2 . . . A 316 VAL HG11 . 18502 1 128 . 1 1 20 20 VAL HG12 H 1 0.344 0.020 . 2 . . . A 316 VAL HG12 . 18502 1 129 . 1 1 20 20 VAL HG13 H 1 0.344 0.020 . 2 . . . A 316 VAL HG13 . 18502 1 130 . 1 1 20 20 VAL HG21 H 1 0.104 0.020 . 2 . . . A 316 VAL HG21 . 18502 1 131 . 1 1 20 20 VAL HG22 H 1 0.104 0.020 . 2 . . . A 316 VAL HG22 . 18502 1 132 . 1 1 20 20 VAL HG23 H 1 0.104 0.020 . 2 . . . A 316 VAL HG23 . 18502 1 133 . 1 1 21 21 ASP H H 1 8.077 0.003 . 1 . . . A 317 ASP H . 18502 1 134 . 1 1 21 21 ASP HA H 1 3.320 0.006 . 1 . . . A 317 ASP HA . 18502 1 135 . 1 1 21 21 ASP HB2 H 1 2.031 0.020 . 2 . . . A 317 ASP HB2 . 18502 1 136 . 1 1 21 21 ASP HB3 H 1 -0.182 0.006 . 2 . . . A 317 ASP HB3 . 18502 1 137 . 1 1 22 22 HIS H H 1 8.590 0.020 . 1 . . . A 318 HIS H . 18502 1 138 . 1 1 22 22 HIS HA H 1 4.032 0.003 . 1 . . . A 318 HIS HA . 18502 1 139 . 1 1 22 22 HIS HB2 H 1 3.024 0.006 . 2 . . . A 318 HIS HB2 . 18502 1 140 . 1 1 22 22 HIS HB3 H 1 2.792 0.002 . 2 . . . A 318 HIS HB3 . 18502 1 141 . 1 1 22 22 HIS HD1 H 1 6.637 0.020 . 1 . . . A 318 HIS HD1 . 18502 1 142 . 1 1 22 22 HIS HE1 H 1 7.338 0.020 . 1 . . . A 318 HIS HE1 . 18502 1 143 . 1 1 23 23 ASN H H 1 8.278 0.020 . 1 . . . A 319 ASN H . 18502 1 144 . 1 1 23 23 ASN HA H 1 4.102 0.002 . 1 . . . A 319 ASN HA . 18502 1 145 . 1 1 23 23 ASN HB2 H 1 2.830 0.020 . 2 . . . A 319 ASN HB2 . 18502 1 146 . 1 1 23 23 ASN HB3 H 1 2.355 0.020 . 2 . . . A 319 ASN HB3 . 18502 1 147 . 1 1 23 23 ASN HD21 H 1 7.633 0.020 . 2 . . . A 319 ASN HD21 . 18502 1 148 . 1 1 23 23 ASN HD22 H 1 7.401 0.020 . 2 . . . A 319 ASN HD22 . 18502 1 149 . 1 1 24 24 ASN H H 1 6.537 0.020 . 1 . . . A 320 ASN H . 18502 1 150 . 1 1 24 24 ASN HA H 1 4.353 0.020 . 1 . . . A 320 ASN HA . 18502 1 151 . 1 1 24 24 ASN HB2 H 1 2.356 0.020 . 2 . . . A 320 ASN HB2 . 18502 1 152 . 1 1 24 24 ASN HB3 H 1 1.949 0.020 . 2 . . . A 320 ASN HB3 . 18502 1 153 . 1 1 24 24 ASN HD21 H 1 8.209 0.020 . 2 . . . A 320 ASN HD21 . 18502 1 154 . 1 1 24 24 ASN HD22 H 1 6.743 0.001 . 2 . . . A 320 ASN HD22 . 18502 1 155 . 1 1 25 25 ARG H H 1 7.309 0.020 . 1 . . . A 321 ARG H . 18502 1 156 . 1 1 25 25 ARG HA H 1 1.956 0.003 . 1 . . . A 321 ARG HA . 18502 1 157 . 1 1 25 25 ARG HB2 H 1 0.629 0.020 . 2 . . . A 321 ARG HB2 . 18502 1 158 . 1 1 25 25 ARG HB3 H 1 0.458 0.020 . 2 . . . A 321 ARG HB3 . 18502 1 159 . 1 1 25 25 ARG HG2 H 1 1.161 0.020 . 2 . . . A 321 ARG HG2 . 18502 1 160 . 1 1 25 25 ARG HG3 H 1 0.840 0.006 . 2 . . . A 321 ARG HG3 . 18502 1 161 . 1 1 25 25 ARG HD2 H 1 2.753 0.020 . 2 . . . A 321 ARG HD2 . 18502 1 162 . 1 1 25 25 ARG HD3 H 1 1.508 0.004 . 2 . . . A 321 ARG HD3 . 18502 1 163 . 1 1 26 26 THR H H 1 7.181 0.001 . 1 . . . A 322 THR H . 18502 1 164 . 1 1 26 26 THR HA H 1 4.593 0.020 . 1 . . . A 322 THR HA . 18502 1 165 . 1 1 26 26 THR HB H 1 3.971 0.020 . 1 . . . A 322 THR HB . 18502 1 166 . 1 1 26 26 THR HG21 H 1 0.696 0.002 . 1 . . . A 322 THR HG21 . 18502 1 167 . 1 1 26 26 THR HG22 H 1 0.696 0.002 . 1 . . . A 322 THR HG22 . 18502 1 168 . 1 1 26 26 THR HG23 H 1 0.696 0.002 . 1 . . . A 322 THR HG23 . 18502 1 169 . 1 1 27 27 THR H H 1 7.889 0.020 . 1 . . . A 323 THR H . 18502 1 170 . 1 1 27 27 THR HA H 1 5.337 0.020 . 1 . . . A 323 THR HA . 18502 1 171 . 1 1 27 27 THR HB H 1 3.939 0.020 . 1 . . . A 323 THR HB . 18502 1 172 . 1 1 27 27 THR HG1 H 1 4.854 0.001 . 1 . . . A 323 THR HG1 . 18502 1 173 . 1 1 27 27 THR HG21 H 1 0.994 0.020 . 1 . . . A 323 THR HG21 . 18502 1 174 . 1 1 27 27 THR HG22 H 1 0.994 0.020 . 1 . . . A 323 THR HG22 . 18502 1 175 . 1 1 27 27 THR HG23 H 1 0.994 0.020 . 1 . . . A 323 THR HG23 . 18502 1 176 . 1 1 28 28 GLN H H 1 8.910 0.020 . 1 . . . A 324 GLN H . 18502 1 177 . 1 1 28 28 GLN HA H 1 4.635 0.001 . 1 . . . A 324 GLN HA . 18502 1 178 . 1 1 28 28 GLN HB2 H 1 2.429 0.020 . 2 . . . A 324 GLN HB2 . 18502 1 179 . 1 1 28 28 GLN HB3 H 1 2.041 0.020 . 2 . . . A 324 GLN HB3 . 18502 1 180 . 1 1 28 28 GLN HG2 H 1 2.641 0.020 . 2 . . . A 324 GLN HG2 . 18502 1 181 . 1 1 28 28 GLN HG3 H 1 2.302 0.020 . 2 . . . A 324 GLN HG3 . 18502 1 182 . 1 1 28 28 GLN HE21 H 1 7.934 0.002 . 2 . . . A 324 GLN HE21 . 18502 1 183 . 1 1 28 28 GLN HE22 H 1 7.168 0.020 . 2 . . . A 324 GLN HE22 . 18502 1 184 . 1 1 29 29 PHE H H 1 9.358 0.020 . 1 . . . A 325 PHE H . 18502 1 185 . 1 1 29 29 PHE HA H 1 4.958 0.020 . 1 . . . A 325 PHE HA . 18502 1 186 . 1 1 29 29 PHE HB2 H 1 3.319 0.020 . 2 . . . A 325 PHE HB2 . 18502 1 187 . 1 1 29 29 PHE HB3 H 1 2.776 0.020 . 2 . . . A 325 PHE HB3 . 18502 1 188 . 1 1 29 29 PHE HD2 H 1 7.502 0.020 . 3 . . . A 325 PHE HD2 . 18502 1 189 . 1 1 29 29 PHE HE2 H 1 6.966 0.020 . 3 . . . A 325 PHE HE2 . 18502 1 190 . 1 1 30 30 THR H H 1 7.280 0.002 . 1 . . . A 326 THR H . 18502 1 191 . 1 1 30 30 THR HA H 1 4.019 0.004 . 1 . . . A 326 THR HA . 18502 1 192 . 1 1 30 30 THR HB H 1 3.718 0.003 . 1 . . . A 326 THR HB . 18502 1 193 . 1 1 30 30 THR HG21 H 1 0.913 0.001 . 1 . . . A 326 THR HG21 . 18502 1 194 . 1 1 30 30 THR HG22 H 1 0.913 0.001 . 1 . . . A 326 THR HG22 . 18502 1 195 . 1 1 30 30 THR HG23 H 1 0.913 0.001 . 1 . . . A 326 THR HG23 . 18502 1 196 . 1 1 31 31 ASP H H 1 8.349 0.002 . 1 . . . A 327 ASP H . 18502 1 197 . 1 1 31 31 ASP HA H 1 2.431 0.002 . 1 . . . A 327 ASP HA . 18502 1 198 . 1 1 31 31 ASP HB2 H 1 2.516 0.020 . 2 . . . A 327 ASP HB2 . 18502 1 199 . 1 1 31 31 ASP HB3 H 1 2.356 0.013 . 2 . . . A 327 ASP HB3 . 18502 1 200 . 1 1 32 32 PRO HA H 1 3.703 0.020 . 1 . . . A 328 PRO HA . 18502 1 201 . 1 1 32 32 PRO HB2 H 1 0.688 0.003 . 2 . . . A 328 PRO HB2 . 18502 1 202 . 1 1 32 32 PRO HB3 H 1 0.617 0.001 . 2 . . . A 328 PRO HB3 . 18502 1 203 . 1 1 32 32 PRO HG2 H 1 0.254 0.003 . 2 . . . A 328 PRO HG2 . 18502 1 204 . 1 1 32 32 PRO HG3 H 1 -0.134 0.020 . 2 . . . A 328 PRO HG3 . 18502 1 205 . 1 1 32 32 PRO HD2 H 1 0.692 0.020 . 2 . . . A 328 PRO HD2 . 18502 1 206 . 1 1 32 32 PRO HD3 H 1 0.616 0.003 . 2 . . . A 328 PRO HD3 . 18502 1 207 . 1 1 33 33 ARG H H 1 8.423 0.020 . 1 . . . A 329 ARG H . 18502 1 208 . 1 1 33 33 ARG HA H 1 3.659 0.020 . 1 . . . A 329 ARG HA . 18502 1 209 . 1 1 33 33 ARG HB2 H 1 1.595 0.073 . 2 . . . A 329 ARG HB2 . 18502 1 210 . 1 1 33 33 ARG HB3 H 1 1.470 0.020 . 2 . . . A 329 ARG HB3 . 18502 1 211 . 1 1 33 33 ARG HG2 H 1 1.338 0.020 . 2 . . . A 329 ARG HG2 . 18502 1 212 . 1 1 33 33 ARG HG3 H 1 0.888 0.020 . 2 . . . A 329 ARG HG3 . 18502 1 213 . 1 1 33 33 ARG HD2 H 1 2.547 0.020 . 2 . . . A 329 ARG HD2 . 18502 1 214 . 1 1 33 33 ARG HE H 1 8.816 0.003 . 1 . . . A 329 ARG HE . 18502 1 215 . 1 1 34 34 LEU H H 1 6.899 0.020 . 1 . . . A 330 LEU H . 18502 1 216 . 1 1 34 34 LEU HA H 1 3.963 0.020 . 1 . . . A 330 LEU HA . 18502 1 217 . 1 1 34 34 LEU HB2 H 1 1.348 0.016 . 2 . . . A 330 LEU HB2 . 18502 1 218 . 1 1 34 34 LEU HB3 H 1 1.235 0.020 . 2 . . . A 330 LEU HB3 . 18502 1 219 . 1 1 34 34 LEU HG H 1 1.159 0.020 . 1 . . . A 330 LEU HG . 18502 1 220 . 1 1 34 34 LEU HD11 H 1 0.690 0.020 . 2 . . . A 330 LEU HD11 . 18502 1 221 . 1 1 34 34 LEU HD12 H 1 0.690 0.020 . 2 . . . A 330 LEU HD12 . 18502 1 222 . 1 1 34 34 LEU HD13 H 1 0.690 0.020 . 2 . . . A 330 LEU HD13 . 18502 1 223 . 1 1 34 34 LEU HD21 H 1 0.548 0.020 . 2 . . . A 330 LEU HD21 . 18502 1 224 . 1 1 34 34 LEU HD22 H 1 0.548 0.020 . 2 . . . A 330 LEU HD22 . 18502 1 225 . 1 1 34 34 LEU HD23 H 1 0.548 0.020 . 2 . . . A 330 LEU HD23 . 18502 1 226 . 1 1 35 35 SER H H 1 7.504 0.020 . 1 . . . A 331 SER H . 18502 1 227 . 1 1 35 35 SER HA H 1 4.122 0.020 . 1 . . . A 331 SER HA . 18502 1 228 . 1 1 35 35 SER HB2 H 1 2.892 0.020 . 2 . . . A 331 SER HB2 . 18502 1 229 . 1 1 35 35 SER HB3 H 1 2.719 0.020 . 2 . . . A 331 SER HB3 . 18502 1 230 . 1 1 36 36 ALA H H 1 6.779 0.020 . 1 . . . A 332 ALA H . 18502 1 231 . 1 1 37 37 ASN H H 1 6.536 0.020 . 1 . . . A 333 ASN H . 18502 1 stop_ save_ ################################### # 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_SMAD71 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SMAD71 _Assigned_chem_shift_list.Entry_ID 18502 _Assigned_chem_shift_list.ID 2 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 3 '2D 1H-1H NOESY' . . . 18502 2 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 . 2 2 1 1 GLU HB2 H 1 1.789 0.020 . 2 . . . B 203 GLU HB2 . 18502 2 2 . 2 2 1 1 GLU HB3 H 1 1.711 0.020 . 2 . . . B 203 GLU HB3 . 18502 2 3 . 2 2 1 1 GLU HG2 H 1 2.011 0.020 . 2 . . . B 203 GLU HG2 . 18502 2 4 . 2 2 2 2 LEU H H 1 8.250 0.020 . 1 . . . B 204 LEU H . 18502 2 5 . 2 2 2 2 LEU HA H 1 3.973 0.020 . 1 . . . B 204 LEU HA . 18502 2 6 . 2 2 2 2 LEU HB2 H 1 1.411 0.001 . 2 . . . B 204 LEU HB2 . 18502 2 7 . 2 2 2 2 LEU HB3 H 1 1.344 0.001 . 2 . . . B 204 LEU HB3 . 18502 2 8 . 2 2 2 2 LEU HG H 1 0.998 0.020 . 1 . . . B 204 LEU HG . 18502 2 9 . 2 2 3 3 GLU H H 1 8.198 0.001 . 1 . . . B 205 GLU H . 18502 2 10 . 2 2 3 3 GLU HA H 1 4.109 0.002 . 1 . . . B 205 GLU HA . 18502 2 11 . 2 2 3 3 GLU HB2 H 1 1.777 0.003 . 2 . . . B 205 GLU HB2 . 18502 2 12 . 2 2 3 3 GLU HB3 H 1 1.633 0.039 . 2 . . . B 205 GLU HB3 . 18502 2 13 . 2 2 3 3 GLU HG2 H 1 2.033 0.020 . 2 . . . B 205 GLU HG2 . 18502 2 14 . 2 2 4 4 SER H H 1 8.238 0.003 . 1 . . . B 206 SER H . 18502 2 15 . 2 2 4 4 SER HA H 1 4.506 0.020 . 1 . . . B 206 SER HA . 18502 2 16 . 2 2 4 4 SER HB2 H 1 3.861 0.020 . 2 . . . B 206 SER HB2 . 18502 2 17 . 2 2 4 4 SER HB3 H 1 3.802 0.020 . 2 . . . B 206 SER HB3 . 18502 2 18 . 2 2 5 5 PRO HA H 1 4.485 0.007 . 1 . . . B 207 PRO HA . 18502 2 19 . 2 2 5 5 PRO HB2 H 1 3.028 0.652 . 2 . . . B 207 PRO HB2 . 18502 2 20 . 2 2 5 5 PRO HG2 H 1 1.795 0.005 . 2 . . . B 207 PRO HG2 . 18502 2 21 . 2 2 5 5 PRO HD2 H 1 3.166 0.666 . 2 . . . B 207 PRO HD2 . 18502 2 22 . 2 2 5 5 PRO HD3 H 1 3.372 0.020 . 2 . . . B 207 PRO HD3 . 18502 2 23 . 2 2 6 6 PRO HA H 1 4.475 0.020 . 1 . . . B 208 PRO HA . 18502 2 24 . 2 2 6 6 PRO HB2 H 1 0.965 0.020 . 2 . . . B 208 PRO HB2 . 18502 2 25 . 2 2 6 6 PRO HB3 H 1 0.327 0.020 . 2 . . . B 208 PRO HB3 . 18502 2 26 . 2 2 6 6 PRO HD2 H 1 2.095 0.020 . 2 . . . B 208 PRO HD2 . 18502 2 27 . 2 2 6 6 PRO HD3 H 1 1.658 0.002 . 2 . . . B 208 PRO HD3 . 18502 2 28 . 2 2 7 7 PRO HA H 1 4.642 0.020 . 1 . . . B 209 PRO HA . 18502 2 29 . 2 2 7 7 PRO HB2 H 1 2.116 0.020 . 2 . . . B 209 PRO HB2 . 18502 2 30 . 2 2 7 7 PRO HG2 H 1 1.775 0.020 . 2 . . . B 209 PRO HG2 . 18502 2 31 . 2 2 7 7 PRO HG3 H 1 0.894 0.020 . 2 . . . B 209 PRO HG3 . 18502 2 32 . 2 2 7 7 PRO HD2 H 1 3.582 0.020 . 2 . . . B 209 PRO HD2 . 18502 2 33 . 2 2 7 7 PRO HD3 H 1 3.364 0.020 . 2 . . . B 209 PRO HD3 . 18502 2 34 . 2 2 8 8 PRO HD2 H 1 3.518 0.006 . 2 . . . B 210 PRO HD2 . 18502 2 35 . 2 2 8 8 PRO HD3 H 1 3.359 0.020 . 2 . . . B 210 PRO HD3 . 18502 2 36 . 2 2 9 9 TYR H H 1 8.240 0.020 . 1 . . . B 211 TYR H . 18502 2 37 . 2 2 9 9 TYR HA H 1 3.551 0.020 . 1 . . . B 211 TYR HA . 18502 2 38 . 2 2 9 9 TYR HB2 H 1 2.905 0.003 . 2 . . . B 211 TYR HB2 . 18502 2 39 . 2 2 9 9 TYR HB3 H 1 2.817 0.005 . 2 . . . B 211 TYR HB3 . 18502 2 40 . 2 2 9 9 TYR HD1 H 1 6.558 0.006 . 3 . . . B 211 TYR HD1 . 18502 2 41 . 2 2 9 9 TYR HD2 H 1 6.558 0.006 . 3 . . . B 211 TYR HD2 . 18502 2 42 . 2 2 9 9 TYR HE1 H 1 6.165 0.006 . 3 . . . B 211 TYR HE1 . 18502 2 43 . 2 2 9 9 TYR HE2 H 1 6.165 0.006 . 3 . . . B 211 TYR HE2 . 18502 2 44 . 2 2 10 10 SER H H 1 8.116 0.020 . 1 . . . B 212 SER H . 18502 2 45 . 2 2 10 10 SER HA H 1 3.873 0.020 . 1 . . . B 212 SER HA . 18502 2 46 . 2 2 10 10 SER HB2 H 1 3.791 0.020 . 2 . . . B 212 SER HB2 . 18502 2 47 . 2 2 10 10 SER HB3 H 1 3.361 0.020 . 2 . . . B 212 SER HB3 . 18502 2 48 . 2 2 11 11 ARG HA H 1 3.852 0.020 . 1 . . . B 213 ARG HA . 18502 2 49 . 2 2 11 11 ARG HE H 1 7.596 0.020 . 1 . . . B 213 ARG HE . 18502 2 50 . 2 2 12 12 TYR HA H 1 4.443 0.020 . 1 . . . B 214 TYR HA . 18502 2 51 . 2 2 12 12 TYR HB2 H 1 2.086 0.020 . 2 . . . B 214 TYR HB2 . 18502 2 52 . 2 2 12 12 TYR HD1 H 1 6.925 0.020 . 3 . . . B 214 TYR HD1 . 18502 2 53 . 2 2 12 12 TYR HD2 H 1 6.925 0.020 . 3 . . . B 214 TYR HD2 . 18502 2 54 . 2 2 12 12 TYR HE1 H 1 6.548 0.020 . 3 . . . B 214 TYR HE1 . 18502 2 55 . 2 2 12 12 TYR HE2 H 1 6.548 0.020 . 3 . . . B 214 TYR HE2 . 18502 2 56 . 2 2 13 13 PRO HD2 H 1 3.526 0.008 . 2 . . . B 215 PRO HD2 . 18502 2 57 . 2 2 13 13 PRO HD3 H 1 3.358 0.008 . 2 . . . B 215 PRO HD3 . 18502 2 stop_ save_