################################### # 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_NEDD4LWW21 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode NEDD4LWW21 _Assigned_chem_shift_list.Entry_ID 18501 _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' . . . 18501 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 PRO HA H 1 4.196 0.020 . 1 . . . A 365 PRO HA . 18501 1 2 . 1 1 1 1 PRO HB2 H 1 2.092 0.020 . 2 . . . A 365 PRO HB2 . 18501 1 3 . 1 1 1 1 PRO HB3 H 1 1.712 0.001 . 2 . . . A 365 PRO HB3 . 18501 1 4 . 1 1 1 1 PRO HG2 H 1 1.838 0.020 . 2 . . . A 365 PRO HG2 . 18501 1 5 . 1 1 1 1 PRO HG3 H 1 1.779 0.001 . 2 . . . A 365 PRO HG3 . 18501 1 6 . 1 1 1 1 PRO HD2 H 1 3.652 0.020 . 2 . . . A 365 PRO HD2 . 18501 1 7 . 1 1 1 1 PRO HD3 H 1 3.484 0.020 . 2 . . . A 365 PRO HD3 . 18501 1 8 . 1 1 2 2 GLY H H 1 8.316 0.020 . 1 . . . A 366 GLY H . 18501 1 9 . 1 1 2 2 GLY HA2 H 1 3.679 0.020 . 2 . . . A 366 GLY HA2 . 18501 1 10 . 1 1 2 2 GLY HA3 H 1 3.734 0.020 . 2 . . . A 366 GLY HA3 . 18501 1 11 . 1 1 3 3 LEU H H 1 7.938 0.020 . 1 . . . A 367 LEU H . 18501 1 12 . 1 1 3 3 LEU HA H 1 4.346 0.020 . 1 . . . A 367 LEU HA . 18501 1 13 . 1 1 3 3 LEU HB2 H 1 1.540 0.020 . 2 . . . A 367 LEU HB2 . 18501 1 14 . 1 1 3 3 LEU HB3 H 1 1.106 0.020 . 2 . . . A 367 LEU HB3 . 18501 1 15 . 1 1 3 3 LEU HG H 1 0.845 0.020 . 1 . . . A 367 LEU HG . 18501 1 16 . 1 1 3 3 LEU HD11 H 1 0.493 0.020 . 2 . . . A 367 LEU HD11 . 18501 1 17 . 1 1 3 3 LEU HD12 H 1 0.493 0.020 . 2 . . . A 367 LEU HD12 . 18501 1 18 . 1 1 3 3 LEU HD13 H 1 0.493 0.020 . 2 . . . A 367 LEU HD13 . 18501 1 19 . 1 1 3 3 LEU HD21 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD21 . 18501 1 20 . 1 1 3 3 LEU HD22 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD22 . 18501 1 21 . 1 1 3 3 LEU HD23 H 1 -0.084 0.002 . 2 . . . A 367 LEU HD23 . 18501 1 22 . 1 1 4 4 PRO HA H 1 4.322 0.020 . 1 . . . A 368 PRO HA . 18501 1 23 . 1 1 4 4 PRO HB2 H 1 2.229 0.020 . 2 . . . A 368 PRO HB2 . 18501 1 24 . 1 1 4 4 PRO HB3 H 1 1.739 0.020 . 2 . . . A 368 PRO HB3 . 18501 1 25 . 1 1 4 4 PRO HG2 H 1 1.383 0.020 . 2 . . . A 368 PRO HG2 . 18501 1 26 . 1 1 4 4 PRO HG3 H 1 1.090 0.002 . 2 . . . A 368 PRO HG3 . 18501 1 27 . 1 1 4 4 PRO HD2 H 1 3.107 0.020 . 2 . . . A 368 PRO HD2 . 18501 1 28 . 1 1 4 4 PRO HD3 H 1 2.339 0.020 . 2 . . . A 368 PRO HD3 . 18501 1 29 . 1 1 5 5 SER H H 1 8.396 0.020 . 1 . . . A 369 SER H . 18501 1 30 . 1 1 5 5 SER HA H 1 4.117 0.020 . 1 . . . A 369 SER HA . 18501 1 31 . 1 1 5 5 SER HB2 H 1 3.730 0.005 . 2 . . . A 369 SER HB2 . 18501 1 32 . 1 1 5 5 SER HB3 H 1 3.686 0.002 . 2 . . . A 369 SER HB3 . 18501 1 33 . 1 1 6 6 GLY H H 1 9.145 0.001 . 1 . . . A 370 GLY H . 18501 1 34 . 1 1 6 6 GLY HA2 H 1 3.747 0.001 . 2 . . . A 370 GLY HA2 . 18501 1 35 . 1 1 6 6 GLY HA3 H 1 4.109 0.020 . 2 . . . A 370 GLY HA3 . 18501 1 36 . 1 1 7 7 TRP H H 1 7.582 0.020 . 1 . . . A 371 TRP H . 18501 1 37 . 1 1 7 7 TRP HA H 1 5.789 0.020 . 1 . . . A 371 TRP HA . 18501 1 38 . 1 1 7 7 TRP HB2 H 1 3.118 0.020 . 2 . . . A 371 TRP HB2 . 18501 1 39 . 1 1 7 7 TRP HB3 H 1 2.831 0.004 . 2 . . . A 371 TRP HB3 . 18501 1 40 . 1 1 7 7 TRP HD1 H 1 6.779 0.020 . 1 . . . A 371 TRP HD1 . 18501 1 41 . 1 1 7 7 TRP HE1 H 1 10.334 0.020 . 1 . . . A 371 TRP HE1 . 18501 1 42 . 1 1 7 7 TRP HE3 H 1 7.101 0.020 . 1 . . . A 371 TRP HE3 . 18501 1 43 . 1 1 7 7 TRP HZ2 H 1 7.181 0.020 . 1 . . . A 371 TRP HZ2 . 18501 1 44 . 1 1 7 7 TRP HZ3 H 1 6.609 0.020 . 1 . . . A 371 TRP HZ3 . 18501 1 45 . 1 1 7 7 TRP HH2 H 1 6.928 0.020 . 1 . . . A 371 TRP HH2 . 18501 1 46 . 1 1 8 8 GLU H H 1 9.245 0.020 . 1 . . . A 372 GLU H . 18501 1 47 . 1 1 8 8 GLU HA H 1 4.598 0.020 . 1 . . . A 372 GLU HA . 18501 1 48 . 1 1 8 8 GLU HB2 H 1 1.779 0.020 . 2 . . . A 372 GLU HB2 . 18501 1 49 . 1 1 8 8 GLU HB3 H 1 1.704 0.020 . 2 . . . A 372 GLU HB3 . 18501 1 50 . 1 1 8 8 GLU HG2 H 1 2.241 0.007 . 2 . . . A 372 GLU HG2 . 18501 1 51 . 1 1 8 8 GLU HG3 H 1 1.933 0.020 . 2 . . . A 372 GLU HG3 . 18501 1 52 . 1 1 9 9 GLU H H 1 8.827 0.001 . 1 . . . A 373 GLU H . 18501 1 53 . 1 1 9 9 GLU HA H 1 4.509 0.020 . 1 . . . A 373 GLU HA . 18501 1 54 . 1 1 9 9 GLU HB2 H 1 1.837 0.020 . 2 . . . A 373 GLU HB2 . 18501 1 55 . 1 1 9 9 GLU HB3 H 1 1.734 0.020 . 2 . . . A 373 GLU HB3 . 18501 1 56 . 1 1 9 9 GLU HG3 H 1 1.791 0.004 . 2 . . . A 373 GLU HG3 . 18501 1 57 . 1 1 10 10 ARG H H 1 8.252 0.020 . 1 . . . A 374 ARG H . 18501 1 58 . 1 1 10 10 ARG HA H 1 4.258 0.020 . 1 . . . A 374 ARG HA . 18501 1 59 . 1 1 10 10 ARG HB2 H 1 1.392 0.020 . 2 . . . A 374 ARG HB2 . 18501 1 60 . 1 1 10 10 ARG HB3 H 1 -0.112 0.020 . 2 . . . A 374 ARG HB3 . 18501 1 61 . 1 1 10 10 ARG HG2 H 1 1.187 0.020 . 2 . . . A 374 ARG HG2 . 18501 1 62 . 1 1 10 10 ARG HG3 H 1 0.768 0.020 . 2 . . . A 374 ARG HG3 . 18501 1 63 . 1 1 10 10 ARG HD2 H 1 2.846 0.002 . 2 . . . A 374 ARG HD2 . 18501 1 64 . 1 1 10 10 ARG HD3 H 1 2.395 0.001 . 2 . . . A 374 ARG HD3 . 18501 1 65 . 1 1 10 10 ARG HE H 1 6.623 0.020 . 1 . . . A 374 ARG HE . 18501 1 66 . 1 1 11 11 LYS H H 1 7.898 0.020 . 1 . . . A 375 LYS H . 18501 1 67 . 1 1 11 11 LYS HA H 1 5.079 0.020 . 1 . . . A 375 LYS HA . 18501 1 68 . 1 1 11 11 LYS HB2 H 1 1.360 0.020 . 2 . . . A 375 LYS HB2 . 18501 1 69 . 1 1 11 11 LYS HB3 H 1 1.276 0.020 . 2 . . . A 375 LYS HB3 . 18501 1 70 . 1 1 11 11 LYS HG2 H 1 1.150 0.020 . 2 . . . A 375 LYS HG2 . 18501 1 71 . 1 1 11 11 LYS HG3 H 1 1.062 0.020 . 2 . . . A 375 LYS HG3 . 18501 1 72 . 1 1 11 11 LYS HD2 H 1 1.441 0.020 . 2 . . . A 375 LYS HD2 . 18501 1 73 . 1 1 11 11 LYS HD3 H 1 1.334 0.020 . 2 . . . A 375 LYS HD3 . 18501 1 74 . 1 1 11 11 LYS HE3 H 1 2.718 0.020 . 2 . . . A 375 LYS HE3 . 18501 1 75 . 1 1 12 12 ASP H H 1 9.030 0.020 . 1 . . . A 376 ASP H . 18501 1 76 . 1 1 12 12 ASP HA H 1 4.584 0.020 . 1 . . . A 376 ASP HA . 18501 1 77 . 1 1 12 12 ASP HB2 H 1 3.224 0.020 . 2 . . . A 376 ASP HB2 . 18501 1 78 . 1 1 12 12 ASP HB3 H 1 2.440 0.003 . 2 . . . A 376 ASP HB3 . 18501 1 79 . 1 1 13 13 ALA H H 1 8.362 0.020 . 1 . . . A 377 ALA H . 18501 1 80 . 1 1 13 13 ALA HA H 1 3.961 0.020 . 1 . . . A 377 ALA HA . 18501 1 81 . 1 1 13 13 ALA HB1 H 1 1.274 0.001 . 1 . . . A 377 ALA HB1 . 18501 1 82 . 1 1 13 13 ALA HB2 H 1 1.274 0.001 . 1 . . . A 377 ALA HB2 . 18501 1 83 . 1 1 13 13 ALA HB3 H 1 1.274 0.001 . 1 . . . A 377 ALA HB3 . 18501 1 84 . 1 1 14 14 LYS H H 1 7.835 0.020 . 1 . . . A 378 LYS H . 18501 1 85 . 1 1 14 14 LYS HA H 1 4.219 0.020 . 1 . . . A 378 LYS HA . 18501 1 86 . 1 1 14 14 LYS HB2 H 1 1.831 0.020 . 2 . . . A 378 LYS HB2 . 18501 1 87 . 1 1 14 14 LYS HB3 H 1 1.695 0.020 . 2 . . . A 378 LYS HB3 . 18501 1 88 . 1 1 14 14 LYS HG2 H 1 1.261 0.020 . 2 . . . A 378 LYS HG2 . 18501 1 89 . 1 1 14 14 LYS HG3 H 1 1.183 0.020 . 2 . . . A 378 LYS HG3 . 18501 1 90 . 1 1 14 14 LYS HD2 H 1 1.434 0.020 . 2 . . . A 378 LYS HD2 . 18501 1 91 . 1 1 14 14 LYS HD3 H 1 1.357 0.020 . 2 . . . A 378 LYS HD3 . 18501 1 92 . 1 1 14 14 LYS HE3 H 1 2.751 0.020 . 2 . . . A 378 LYS HE3 . 18501 1 93 . 1 1 15 15 GLY H H 1 7.984 0.020 . 1 . . . A 379 GLY H . 18501 1 94 . 1 1 15 15 GLY HA2 H 1 3.420 0.003 . 2 . . . A 379 GLY HA2 . 18501 1 95 . 1 1 15 15 GLY HA3 H 1 4.051 0.020 . 2 . . . A 379 GLY HA3 . 18501 1 96 . 1 1 16 16 ARG H H 1 8.882 0.020 . 1 . . . A 380 ARG H . 18501 1 97 . 1 1 16 16 ARG HA H 1 4.215 0.020 . 1 . . . A 380 ARG HA . 18501 1 98 . 1 1 16 16 ARG HB2 H 1 1.977 0.020 . 2 . . . A 380 ARG HB2 . 18501 1 99 . 1 1 16 16 ARG HB3 H 1 1.532 0.020 . 2 . . . A 380 ARG HB3 . 18501 1 100 . 1 1 16 16 ARG HG2 H 1 1.414 0.020 . 2 . . . A 380 ARG HG2 . 18501 1 101 . 1 1 16 16 ARG HG3 H 1 1.397 0.002 . 2 . . . A 380 ARG HG3 . 18501 1 102 . 1 1 16 16 ARG HD2 H 1 2.755 0.020 . 2 . . . A 380 ARG HD2 . 18501 1 103 . 1 1 16 16 ARG HD3 H 1 2.428 0.020 . 2 . . . A 380 ARG HD3 . 18501 1 104 . 1 1 16 16 ARG HE H 1 8.006 0.020 . 1 . . . A 380 ARG HE . 18501 1 105 . 1 1 17 17 THR H H 1 8.649 0.020 . 1 . . . A 381 THR H . 18501 1 106 . 1 1 17 17 THR HA H 1 4.614 0.020 . 1 . . . A 381 THR HA . 18501 1 107 . 1 1 17 17 THR HB H 1 3.796 0.001 . 1 . . . A 381 THR HB . 18501 1 108 . 1 1 17 17 THR HG21 H 1 0.781 0.020 . 1 . . . A 381 THR HG21 . 18501 1 109 . 1 1 17 17 THR HG22 H 1 0.781 0.020 . 1 . . . A 381 THR HG22 . 18501 1 110 . 1 1 17 17 THR HG23 H 1 0.781 0.020 . 1 . . . A 381 THR HG23 . 18501 1 111 . 1 1 18 18 TYR H H 1 8.866 0.020 . 1 . . . A 382 TYR H . 18501 1 112 . 1 1 18 18 TYR HA H 1 4.610 0.020 . 1 . . . A 382 TYR HA . 18501 1 113 . 1 1 18 18 TYR HB2 H 1 2.996 0.005 . 2 . . . A 382 TYR HB2 . 18501 1 114 . 1 1 18 18 TYR HB3 H 1 2.195 0.020 . 2 . . . A 382 TYR HB3 . 18501 1 115 . 1 1 18 18 TYR HD1 H 1 6.553 0.020 . 3 . . . A 382 TYR HD1 . 18501 1 116 . 1 1 18 18 TYR HE1 H 1 6.001 0.020 . 3 . . . A 382 TYR HE1 . 18501 1 117 . 1 1 19 19 TYR H H 1 8.848 0.020 . 1 . . . A 383 TYR H . 18501 1 118 . 1 1 19 19 TYR HA H 1 4.950 0.020 . 1 . . . A 383 TYR HA . 18501 1 119 . 1 1 19 19 TYR HB2 H 1 3.006 0.020 . 2 . . . A 383 TYR HB2 . 18501 1 120 . 1 1 19 19 TYR HB3 H 1 2.838 0.020 . 2 . . . A 383 TYR HB3 . 18501 1 121 . 1 1 19 19 TYR HD1 H 1 6.682 0.009 . 3 . . . A 383 TYR HD1 . 18501 1 122 . 1 1 19 19 TYR HE1 H 1 6.625 0.020 . 3 . . . A 383 TYR HE1 . 18501 1 123 . 1 1 20 20 VAL H H 1 9.229 0.020 . 1 . . . A 384 VAL H . 18501 1 124 . 1 1 20 20 VAL HA H 1 3.986 0.020 . 1 . . . A 384 VAL HA . 18501 1 125 . 1 1 20 20 VAL HB H 1 1.562 0.006 . 1 . . . A 384 VAL HB . 18501 1 126 . 1 1 20 20 VAL HG11 H 1 0.301 0.020 . 2 . . . A 384 VAL HG11 . 18501 1 127 . 1 1 20 20 VAL HG12 H 1 0.301 0.020 . 2 . . . A 384 VAL HG12 . 18501 1 128 . 1 1 20 20 VAL HG13 H 1 0.301 0.020 . 2 . . . A 384 VAL HG13 . 18501 1 129 . 1 1 20 20 VAL HG21 H 1 0.082 0.020 . 2 . . . A 384 VAL HG21 . 18501 1 130 . 1 1 20 20 VAL HG22 H 1 0.082 0.020 . 2 . . . A 384 VAL HG22 . 18501 1 131 . 1 1 20 20 VAL HG23 H 1 0.082 0.020 . 2 . . . A 384 VAL HG23 . 18501 1 132 . 1 1 21 21 ASN H H 1 8.393 0.020 . 1 . . . A 385 ASN H . 18501 1 133 . 1 1 21 21 ASN HA H 1 3.508 0.020 . 1 . . . A 385 ASN HA . 18501 1 134 . 1 1 21 21 ASN HB2 H 1 2.337 0.020 . 2 . . . A 385 ASN HB2 . 18501 1 135 . 1 1 21 21 ASN HB3 H 1 -0.247 0.020 . 2 . . . A 385 ASN HB3 . 18501 1 136 . 1 1 21 21 ASN HD21 H 1 6.249 0.020 . 2 . . . A 385 ASN HD21 . 18501 1 137 . 1 1 21 21 ASN HD22 H 1 6.891 0.020 . 2 . . . A 385 ASN HD22 . 18501 1 138 . 1 1 22 22 HIS H H 1 8.645 0.020 . 1 . . . A 386 HIS H . 18501 1 139 . 1 1 22 22 HIS HA H 1 4.012 0.020 . 1 . . . A 386 HIS HA . 18501 1 140 . 1 1 22 22 HIS HB2 H 1 3.038 0.004 . 2 . . . A 386 HIS HB2 . 18501 1 141 . 1 1 22 22 HIS HB3 H 1 2.808 0.020 . 2 . . . A 386 HIS HB3 . 18501 1 142 . 1 1 22 22 HIS HD2 H 1 6.653 0.020 . 1 . . . A 386 HIS HD2 . 18501 1 143 . 1 1 22 22 HIS HE1 H 1 7.578 0.004 . 1 . . . A 386 HIS HE1 . 18501 1 144 . 1 1 23 23 ASN H H 1 8.054 0.020 . 1 . . . A 387 ASN H . 18501 1 145 . 1 1 23 23 ASN HA H 1 4.066 0.020 . 1 . . . A 387 ASN HA . 18501 1 146 . 1 1 23 23 ASN HB2 H 1 2.666 0.020 . 2 . . . A 387 ASN HB2 . 18501 1 147 . 1 1 23 23 ASN HB3 H 1 2.358 0.001 . 2 . . . A 387 ASN HB3 . 18501 1 148 . 1 1 23 23 ASN HD21 H 1 7.598 0.001 . 2 . . . A 387 ASN HD21 . 18501 1 149 . 1 1 23 23 ASN HD22 H 1 7.177 0.001 . 2 . . . A 387 ASN HD22 . 18501 1 150 . 1 1 24 24 ASN H H 1 6.140 0.002 . 1 . . . A 388 ASN H . 18501 1 151 . 1 1 24 24 ASN HA H 1 4.333 0.020 . 1 . . . A 388 ASN HA . 18501 1 152 . 1 1 24 24 ASN HB2 H 1 2.664 0.001 . 2 . . . A 388 ASN HB2 . 18501 1 153 . 1 1 24 24 ASN HB3 H 1 2.276 0.020 . 2 . . . A 388 ASN HB3 . 18501 1 154 . 1 1 24 24 ASN HD21 H 1 7.238 0.020 . 2 . . . A 388 ASN HD21 . 18501 1 155 . 1 1 24 24 ASN HD22 H 1 6.439 0.020 . 2 . . . A 388 ASN HD22 . 18501 1 156 . 1 1 25 25 ARG H H 1 7.113 0.020 . 1 . . . A 389 ARG H . 18501 1 157 . 1 1 25 25 ARG HA H 1 1.974 0.020 . 1 . . . A 389 ARG HA . 18501 1 158 . 1 1 25 25 ARG HB2 H 1 1.480 0.020 . 2 . . . A 389 ARG HB2 . 18501 1 159 . 1 1 25 25 ARG HB3 H 1 0.404 0.020 . 2 . . . A 389 ARG HB3 . 18501 1 160 . 1 1 25 25 ARG HG2 H 1 0.851 0.020 . 2 . . . A 389 ARG HG2 . 18501 1 161 . 1 1 25 25 ARG HG3 H 1 0.551 0.020 . 2 . . . A 389 ARG HG3 . 18501 1 162 . 1 1 25 25 ARG HD3 H 1 2.748 0.020 . 2 . . . A 389 ARG HD3 . 18501 1 163 . 1 1 25 25 ARG HE H 1 7.245 0.020 . 1 . . . A 389 ARG HE . 18501 1 164 . 1 1 25 25 ARG HH11 H 1 7.404 0.020 . 2 . . . A 389 ARG HH11 . 18501 1 165 . 1 1 25 25 ARG HH12 H 1 7.404 0.020 . 2 . . . A 389 ARG HH12 . 18501 1 166 . 1 1 25 25 ARG HH22 H 1 6.704 0.002 . 2 . . . A 389 ARG HH22 . 18501 1 167 . 1 1 26 26 THR H H 1 7.241 0.020 . 1 . . . A 390 THR H . 18501 1 168 . 1 1 26 26 THR HA H 1 4.605 0.020 . 1 . . . A 390 THR HA . 18501 1 169 . 1 1 26 26 THR HB H 1 3.943 0.001 . 1 . . . A 390 THR HB . 18501 1 170 . 1 1 26 26 THR HG1 H 1 5.642 0.006 . 1 . . . A 390 THR HG1 . 18501 1 171 . 1 1 26 26 THR HG21 H 1 0.707 0.001 . 1 . . . A 390 THR HG21 . 18501 1 172 . 1 1 26 26 THR HG22 H 1 0.707 0.001 . 1 . . . A 390 THR HG22 . 18501 1 173 . 1 1 26 26 THR HG23 H 1 0.707 0.001 . 1 . . . A 390 THR HG23 . 18501 1 174 . 1 1 27 27 THR H H 1 7.911 0.020 . 1 . . . A 391 THR H . 18501 1 175 . 1 1 27 27 THR HA H 1 5.327 0.020 . 1 . . . A 391 THR HA . 18501 1 176 . 1 1 27 27 THR HB H 1 3.868 0.020 . 1 . . . A 391 THR HB . 18501 1 177 . 1 1 27 27 THR HG21 H 1 0.946 0.020 . 1 . . . A 391 THR HG21 . 18501 1 178 . 1 1 27 27 THR HG22 H 1 0.946 0.020 . 1 . . . A 391 THR HG22 . 18501 1 179 . 1 1 27 27 THR HG23 H 1 0.946 0.020 . 1 . . . A 391 THR HG23 . 18501 1 180 . 1 1 28 28 THR H H 1 8.849 0.020 . 1 . . . A 392 THR H . 18501 1 181 . 1 1 28 28 THR HA H 1 4.527 0.001 . 1 . . . A 392 THR HA . 18501 1 182 . 1 1 28 28 THR HB H 1 4.254 0.020 . 1 . . . A 392 THR HB . 18501 1 183 . 1 1 28 28 THR HG21 H 1 1.388 0.020 . 1 . . . A 392 THR HG21 . 18501 1 184 . 1 1 28 28 THR HG22 H 1 1.388 0.020 . 1 . . . A 392 THR HG22 . 18501 1 185 . 1 1 28 28 THR HG23 H 1 1.388 0.020 . 1 . . . A 392 THR HG23 . 18501 1 186 . 1 1 29 29 TRP H H 1 8.559 0.020 . 1 . . . A 393 TRP H . 18501 1 187 . 1 1 29 29 TRP HA H 1 5.080 0.020 . 1 . . . A 393 TRP HA . 18501 1 188 . 1 1 29 29 TRP HB2 H 1 3.490 0.020 . 2 . . . A 393 TRP HB2 . 18501 1 189 . 1 1 29 29 TRP HB3 H 1 2.999 0.020 . 2 . . . A 393 TRP HB3 . 18501 1 190 . 1 1 29 29 TRP HD1 H 1 7.085 0.020 . 1 . . . A 393 TRP HD1 . 18501 1 191 . 1 1 29 29 TRP HE1 H 1 10.074 0.020 . 1 . . . A 393 TRP HE1 . 18501 1 192 . 1 1 29 29 TRP HE3 H 1 8.010 0.020 . 1 . . . A 393 TRP HE3 . 18501 1 193 . 1 1 29 29 TRP HZ2 H 1 6.906 0.020 . 1 . . . A 393 TRP HZ2 . 18501 1 194 . 1 1 29 29 TRP HZ3 H 1 6.575 0.020 . 1 . . . A 393 TRP HZ3 . 18501 1 195 . 1 1 29 29 TRP HH2 H 1 7.131 0.001 . 1 . . . A 393 TRP HH2 . 18501 1 196 . 1 1 30 30 THR H H 1 8.545 0.020 . 1 . . . A 394 THR H . 18501 1 197 . 1 1 30 30 THR HA H 1 4.003 0.020 . 1 . . . A 394 THR HA . 18501 1 198 . 1 1 30 30 THR HB H 1 3.768 0.001 . 1 . . . A 394 THR HB . 18501 1 199 . 1 1 30 30 THR HG21 H 1 0.911 0.020 . 1 . . . A 394 THR HG21 . 18501 1 200 . 1 1 30 30 THR HG22 H 1 0.911 0.020 . 1 . . . A 394 THR HG22 . 18501 1 201 . 1 1 30 30 THR HG23 H 1 0.911 0.020 . 1 . . . A 394 THR HG23 . 18501 1 202 . 1 1 31 31 ARG H H 1 8.386 0.020 . 1 . . . A 395 ARG H . 18501 1 203 . 1 1 31 31 ARG HA H 1 2.286 0.020 . 1 . . . A 395 ARG HA . 18501 1 204 . 1 1 31 31 ARG HB2 H 1 1.118 0.020 . 2 . . . A 395 ARG HB2 . 18501 1 205 . 1 1 31 31 ARG HB3 H 1 1.042 0.020 . 2 . . . A 395 ARG HB3 . 18501 1 206 . 1 1 31 31 ARG HG2 H 1 0.560 0.020 . 2 . . . A 395 ARG HG2 . 18501 1 207 . 1 1 31 31 ARG HG3 H 1 0.504 0.020 . 2 . . . A 395 ARG HG3 . 18501 1 208 . 1 1 31 31 ARG HD2 H 1 2.789 0.020 . 2 . . . A 395 ARG HD2 . 18501 1 209 . 1 1 31 31 ARG HD3 H 1 2.683 0.020 . 2 . . . A 395 ARG HD3 . 18501 1 210 . 1 1 31 31 ARG HE H 1 7.109 0.020 . 1 . . . A 395 ARG HE . 18501 1 211 . 1 1 31 31 ARG HH11 H 1 6.635 0.020 . 2 . . . A 395 ARG HH11 . 18501 1 212 . 1 1 31 31 ARG HH12 H 1 6.635 0.020 . 2 . . . A 395 ARG HH12 . 18501 1 213 . 1 1 31 31 ARG HH22 H 1 6.673 0.020 . 2 . . . A 395 ARG HH22 . 18501 1 214 . 1 1 32 32 PRO HA H 1 3.754 0.020 . 1 . . . A 396 PRO HA . 18501 1 215 . 1 1 32 32 PRO HB2 H 1 0.649 0.020 . 2 . . . A 396 PRO HB2 . 18501 1 216 . 1 1 32 32 PRO HB3 H 1 0.578 0.020 . 2 . . . A 396 PRO HB3 . 18501 1 217 . 1 1 32 32 PRO HG2 H 1 0.454 0.020 . 2 . . . A 396 PRO HG2 . 18501 1 218 . 1 1 32 32 PRO HG3 H 1 -0.475 0.020 . 2 . . . A 396 PRO HG3 . 18501 1 219 . 1 1 32 32 PRO HD2 H 1 2.271 0.026 . 2 . . . A 396 PRO HD2 . 18501 1 220 . 1 1 32 32 PRO HD3 H 1 2.170 0.001 . 2 . . . A 396 PRO HD3 . 18501 1 221 . 1 1 33 33 ILE H H 1 7.636 0.001 . 1 . . . A 397 ILE H . 18501 1 222 . 1 1 33 33 ILE HA H 1 3.746 0.020 . 1 . . . A 397 ILE HA . 18501 1 223 . 1 1 33 33 ILE HB H 1 1.454 0.020 . 1 . . . A 397 ILE HB . 18501 1 224 . 1 1 33 33 ILE HG12 H 1 1.096 0.020 . 2 . . . A 397 ILE HG12 . 18501 1 225 . 1 1 33 33 ILE HG13 H 1 0.802 0.020 . 2 . . . A 397 ILE HG13 . 18501 1 226 . 1 1 33 33 ILE HG21 H 1 0.527 0.022 . 1 . . . A 397 ILE HG21 . 18501 1 227 . 1 1 33 33 ILE HG22 H 1 0.527 0.022 . 1 . . . A 397 ILE HG22 . 18501 1 228 . 1 1 33 33 ILE HG23 H 1 0.527 0.022 . 1 . . . A 397 ILE HG23 . 18501 1 229 . 1 1 33 33 ILE HD11 H 1 0.552 0.001 . 1 . . . A 397 ILE HD11 . 18501 1 230 . 1 1 33 33 ILE HD12 H 1 0.552 0.001 . 1 . . . A 397 ILE HD12 . 18501 1 231 . 1 1 33 33 ILE HD13 H 1 0.552 0.001 . 1 . . . A 397 ILE HD13 . 18501 1 232 . 1 1 34 34 GLY H H 1 8.178 0.020 . 1 . . . A 398 GLY H . 18501 1 233 . 1 1 34 34 GLY HA2 H 1 4.116 0.020 . 2 . . . A 398 GLY HA2 . 18501 1 234 . 1 1 34 34 GLY HA3 H 1 4.116 0.020 . 2 . . . A 398 GLY HA3 . 18501 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 18501 _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' . . . 18501 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 HA H 1 3.964 0.020 . 1 . . . B 203 GLU HA . 18501 2 2 . 2 2 1 1 GLU HB2 H 1 1.764 0.003 . 2 . . . B 203 GLU HB2 . 18501 2 3 . 2 2 1 1 GLU HB3 H 1 1.641 0.002 . 2 . . . B 203 GLU HB3 . 18501 2 4 . 2 2 1 1 GLU HG2 H 1 2.006 0.032 . 2 . . . B 203 GLU HG2 . 18501 2 5 . 2 2 1 1 GLU HG3 H 1 1.818 0.008 . 2 . . . B 203 GLU HG3 . 18501 2 6 . 2 2 1 1 GLU HE2 H 1 7.786 0.020 . 1 . . . B 203 GLU H1 . 18501 2 7 . 2 2 2 2 LEU H H 1 8.225 0.020 . 1 . . . B 204 LEU H . 18501 2 8 . 2 2 2 2 LEU HA H 1 4.097 0.020 . 1 . . . B 204 LEU HA . 18501 2 9 . 2 2 2 2 LEU HB2 H 1 2.080 0.247 . 2 . . . B 204 LEU HB2 . 18501 2 10 . 2 2 2 2 LEU HB3 H 1 1.984 0.270 . 2 . . . B 204 LEU HB3 . 18501 2 11 . 2 2 2 2 LEU HG H 1 1.416 0.066 . 1 . . . B 204 LEU HG . 18501 2 12 . 2 2 3 3 GLU H H 1 8.182 0.020 . 1 . . . B 205 GLU H . 18501 2 13 . 2 2 3 3 GLU HA H 1 4.077 0.020 . 1 . . . B 205 GLU HA . 18501 2 14 . 2 2 3 3 GLU HB2 H 1 1.709 0.020 . 2 . . . B 205 GLU HB2 . 18501 2 15 . 2 2 3 3 GLU HB3 H 1 1.433 0.020 . 2 . . . B 205 GLU HB3 . 18501 2 16 . 2 2 3 3 GLU HG2 H 1 2.014 0.020 . 2 . . . B 205 GLU HG2 . 18501 2 17 . 2 2 3 3 GLU HG3 H 1 1.807 0.020 . 2 . . . B 205 GLU HG3 . 18501 2 18 . 2 2 4 4 SER H H 1 8.310 0.020 . 1 . . . B 206 SER H . 18501 2 19 . 2 2 4 4 SER HA H 1 4.586 0.020 . 1 . . . B 206 SER HA . 18501 2 20 . 2 2 4 4 SER HB2 H 1 3.790 0.020 . 2 . . . B 206 SER HB2 . 18501 2 21 . 2 2 4 4 SER HB3 H 1 3.659 0.020 . 2 . . . B 206 SER HB3 . 18501 2 22 . 2 2 5 5 PRO HA H 1 4.725 0.020 . 1 . . . B 207 PRO HA . 18501 2 23 . 2 2 5 5 PRO HB2 H 1 2.117 0.020 . 2 . . . B 207 PRO HB2 . 18501 2 24 . 2 2 5 5 PRO HB3 H 1 2.029 0.020 . 2 . . . B 207 PRO HB3 . 18501 2 25 . 2 2 5 5 PRO HG2 H 1 1.806 0.020 . 2 . . . B 207 PRO HG2 . 18501 2 26 . 2 2 5 5 PRO HG3 H 1 1.756 0.020 . 2 . . . B 207 PRO HG3 . 18501 2 27 . 2 2 5 5 PRO HD2 H 1 3.672 0.020 . 2 . . . B 207 PRO HD2 . 18501 2 28 . 2 2 5 5 PRO HD3 H 1 3.554 0.020 . 2 . . . B 207 PRO HD3 . 18501 2 29 . 2 2 6 6 PRO HA H 1 3.615 0.020 . 1 . . . B 208 PRO HA . 18501 2 30 . 2 2 6 6 PRO HB2 H 1 1.020 0.020 . 2 . . . B 208 PRO HB2 . 18501 2 31 . 2 2 6 6 PRO HB3 H 1 0.557 0.004 . 2 . . . B 208 PRO HB3 . 18501 2 32 . 2 2 6 6 PRO HG2 H 1 0.340 0.020 . 2 . . . B 208 PRO HG2 . 18501 2 33 . 2 2 6 6 PRO HG3 H 1 -0.345 0.020 . 2 . . . B 208 PRO HG3 . 18501 2 34 . 2 2 6 6 PRO HD2 H 1 2.965 0.020 . 2 . . . B 208 PRO HD2 . 18501 2 35 . 2 2 6 6 PRO HD3 H 1 2.848 0.020 . 2 . . . B 208 PRO HD3 . 18501 2 36 . 2 2 7 7 PRO HA H 1 4.038 0.004 . 1 . . . B 209 PRO HA . 18501 2 37 . 2 2 7 7 PRO HB2 H 1 2.001 0.020 . 2 . . . B 209 PRO HB2 . 18501 2 38 . 2 2 7 7 PRO HB3 H 1 1.463 0.020 . 2 . . . B 209 PRO HB3 . 18501 2 39 . 2 2 7 7 PRO HG2 H 1 1.031 0.020 . 2 . . . B 209 PRO HG2 . 18501 2 40 . 2 2 7 7 PRO HG3 H 1 0.887 0.020 . 2 . . . B 209 PRO HG3 . 18501 2 41 . 2 2 7 7 PRO HD2 H 1 2.557 0.020 . 2 . . . B 209 PRO HD2 . 18501 2 42 . 2 2 8 8 PRO HA H 1 4.062 0.020 . 1 . . . B 210 PRO HA . 18501 2 43 . 2 2 8 8 PRO HB2 H 1 2.010 0.020 . 2 . . . B 210 PRO HB2 . 18501 2 44 . 2 2 8 8 PRO HB3 H 1 1.705 0.020 . 2 . . . B 210 PRO HB3 . 18501 2 45 . 2 2 8 8 PRO HG2 H 1 1.656 0.020 . 2 . . . B 210 PRO HG2 . 18501 2 46 . 2 2 8 8 PRO HG3 H 1 1.583 0.003 . 2 . . . B 210 PRO HG3 . 18501 2 47 . 2 2 8 8 PRO HD2 H 1 3.420 0.020 . 2 . . . B 210 PRO HD2 . 18501 2 48 . 2 2 8 8 PRO HD3 H 1 3.189 0.020 . 2 . . . B 210 PRO HD3 . 18501 2 49 . 2 2 9 9 TYR H H 1 8.704 0.020 . 1 . . . B 211 TYR H . 18501 2 50 . 2 2 9 9 TYR HA H 1 3.072 0.020 . 1 . . . B 211 TYR HA . 18501 2 51 . 2 2 9 9 TYR HB2 H 1 2.297 0.020 . 2 . . . B 211 TYR HB2 . 18501 2 52 . 2 2 9 9 TYR HB3 H 1 2.232 0.020 . 2 . . . B 211 TYR HB3 . 18501 2 53 . 2 2 9 9 TYR HD1 H 1 6.384 0.020 . 3 . . . B 211 TYR HD1 . 18501 2 54 . 2 2 9 9 TYR HD2 H 1 6.384 0.020 . 3 . . . B 211 TYR HD2 . 18501 2 55 . 2 2 9 9 TYR HE1 H 1 6.139 0.020 . 3 . . . B 211 TYR HE1 . 18501 2 56 . 2 2 9 9 TYR HE2 H 1 6.139 0.020 . 3 . . . B 211 TYR HE2 . 18501 2 57 . 2 2 10 10 SER H H 1 5.614 0.020 . 1 . . . B 212 SER H . 18501 2 58 . 2 2 10 10 SER HA H 1 4.096 0.679 . 1 . . . B 212 SER HA . 18501 2 59 . 2 2 10 10 SER HB2 H 1 3.590 0.020 . 2 . . . B 212 SER HB2 . 18501 2 60 . 2 2 10 10 SER HB3 H 1 3.353 0.005 . 2 . . . B 212 SER HB3 . 18501 2 61 . 2 2 11 11 ARG H H 1 7.588 0.020 . 1 . . . B 213 ARG H . 18501 2 62 . 2 2 11 11 ARG HA H 1 3.677 0.020 . 1 . . . B 213 ARG HA . 18501 2 63 . 2 2 11 11 ARG HB2 H 1 1.527 0.020 . 2 . . . B 213 ARG HB2 . 18501 2 64 . 2 2 11 11 ARG HB3 H 1 1.252 0.020 . 2 . . . B 213 ARG HB3 . 18501 2 65 . 2 2 11 11 ARG HG2 H 1 0.821 0.020 . 2 . . . B 213 ARG HG2 . 18501 2 66 . 2 2 11 11 ARG HG3 H 1 0.455 0.003 . 2 . . . B 213 ARG HG3 . 18501 2 67 . 2 2 11 11 ARG HD2 H 1 2.732 0.020 . 2 . . . B 213 ARG HD2 . 18501 2 68 . 2 2 11 11 ARG HD3 H 1 2.674 0.002 . 2 . . . B 213 ARG HD3 . 18501 2 69 . 2 2 11 11 ARG HE H 1 7.457 0.093 . 1 . . . B 213 ARG HE . 18501 2 70 . 2 2 12 12 TYR H H 1 8.067 0.001 . 1 . . . B 214 TYR H . 18501 2 71 . 2 2 12 12 TYR HA H 1 4.762 0.020 . 1 . . . B 214 TYR HA . 18501 2 72 . 2 2 12 12 TYR HB2 H 1 2.912 0.020 . 2 . . . B 214 TYR HB2 . 18501 2 73 . 2 2 12 12 TYR HB3 H 1 2.342 0.020 . 2 . . . B 214 TYR HB3 . 18501 2 74 . 2 2 12 12 TYR HD1 H 1 6.898 0.020 . 3 . . . B 214 TYR HD1 . 18501 2 75 . 2 2 12 12 TYR HD2 H 1 6.898 0.020 . 3 . . . B 214 TYR HD2 . 18501 2 76 . 2 2 12 12 TYR HE1 H 1 6.514 0.020 . 3 . . . B 214 TYR HE1 . 18501 2 77 . 2 2 12 12 TYR HE2 H 1 6.514 0.020 . 3 . . . B 214 TYR HE2 . 18501 2 78 . 2 2 13 13 PRO HA H 1 4.006 0.020 . 1 . . . B 215 PRO HA . 18501 2 79 . 2 2 13 13 PRO HB2 H 1 1.815 0.020 . 2 . . . B 215 PRO HB2 . 18501 2 80 . 2 2 13 13 PRO HB3 H 1 1.728 0.009 . 2 . . . B 215 PRO HB3 . 18501 2 81 . 2 2 13 13 PRO HG2 H 1 1.952 0.020 . 2 . . . B 215 PRO HG2 . 18501 2 82 . 2 2 13 13 PRO HD2 H 1 3.676 0.020 . 2 . . . B 215 PRO HD2 . 18501 2 83 . 2 2 13 13 PRO HD3 H 1 3.585 0.003 . 2 . . . B 215 PRO HD3 . 18501 2 84 . 2 2 14 14 MET H H 1 8.490 0.002 . 1 . . . B 216 MET H . 18501 2 85 . 2 2 14 14 MET HA H 1 4.296 0.020 . 1 . . . B 216 MET HA . 18501 2 86 . 2 2 14 14 MET HB2 H 1 1.909 0.020 . 2 . . . B 216 MET HB2 . 18501 2 87 . 2 2 14 14 MET HB3 H 1 1.729 0.020 . 2 . . . B 216 MET HB3 . 18501 2 88 . 2 2 14 14 MET HG2 H 1 1.941 0.020 . 2 . . . B 216 MET HG2 . 18501 2 89 . 2 2 14 14 MET HG3 H 1 1.802 0.036 . 2 . . . B 216 MET HG3 . 18501 2 90 . 2 2 15 15 ASP H H 1 7.736 0.020 . 1 . . . B 217 ASP H . 18501 2 91 . 2 2 15 15 ASP HA H 1 4.133 0.020 . 1 . . . B 217 ASP HA . 18501 2 92 . 2 2 15 15 ASP HB2 H 1 2.440 0.002 . 2 . . . B 217 ASP HB2 . 18501 2 93 . 2 2 15 15 ASP HB3 H 1 2.331 0.002 . 2 . . . B 217 ASP HB3 . 18501 2 stop_ save_