################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19501 _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 . _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-13C HSQC' 1 $sample_1 . 19501 1 5 '2D 1H-1H NOESY' 1 $sample_1 . 19501 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 3.879 0.000 . 1 . . . A 1 GLY HA2 . 19501 1 2 . 1 1 1 1 GLY HA3 H 1 3.958 0.000 . 1 . . . A 1 GLY HA3 . 19501 1 3 . 1 1 1 1 GLY CA C 13 43.110 0.069 . 1 . . . A 1 GLY CA . 19501 1 4 . 1 1 2 2 CYS H H 1 8.909 0.000 . 1 . . . A 2 CYS H . 19501 1 5 . 1 1 2 2 CYS HA H 1 4.656 0.000 . 1 . . . A 2 CYS HA . 19501 1 6 . 1 1 2 2 CYS HB2 H 1 3.293 0.000 . 1 . . . A 2 CYS HB2 . 19501 1 7 . 1 1 2 2 CYS HB3 H 1 2.763 0.000 . 1 . . . A 2 CYS HB3 . 19501 1 8 . 1 1 2 2 CYS CA C 13 57.748 0.000 . 1 . . . A 2 CYS CA . 19501 1 9 . 1 1 2 2 CYS CB C 13 41.793 0.009 . 1 . . . A 2 CYS CB . 19501 1 10 . 1 1 3 3 CYS H H 1 8.704 0.000 . 1 . . . A 3 CYS H . 19501 1 11 . 1 1 3 3 CYS HA H 1 4.482 0.000 . 1 . . . A 3 CYS HA . 19501 1 12 . 1 1 3 3 CYS HB2 H 1 3.345 0.000 . 1 . . . A 3 CYS HB2 . 19501 1 13 . 1 1 3 3 CYS HB3 H 1 2.821 0.000 . 1 . . . A 3 CYS HB3 . 19501 1 14 . 1 1 3 3 CYS CA C 13 55.749 0.000 . 1 . . . A 3 CYS CA . 19501 1 15 . 1 1 3 3 CYS CB C 13 36.486 0.000 . 1 . . . A 3 CYS CB . 19501 1 16 . 1 1 4 4 SER H H 1 7.916 0.000 . 1 . . . A 4 SER H . 19501 1 17 . 1 1 4 4 SER HA H 1 4.375 0.000 . 1 . . . A 4 SER HA . 19501 1 18 . 1 1 4 4 SER HB2 H 1 3.830 0.000 . 1 . . . A 4 SER HB2 . 19501 1 19 . 1 1 4 4 SER HB3 H 1 3.830 0.000 . 1 . . . A 4 SER HB3 . 19501 1 20 . 1 1 4 4 SER CA C 13 58.952 0.000 . 1 . . . A 4 SER CA . 19501 1 21 . 1 1 4 4 SER CB C 13 62.726 0.000 . 1 . . . A 4 SER CB . 19501 1 22 . 1 1 5 5 HIS H H 1 8.131 0.000 . 1 . . . A 5 HIS H . 19501 1 23 . 1 1 5 5 HIS HA H 1 5.222 0.000 . 1 . . . A 5 HIS HA . 19501 1 24 . 1 1 5 5 HIS HB2 H 1 3.376 0.000 . 1 . . . A 5 HIS HB2 . 19501 1 25 . 1 1 5 5 HIS HB3 H 1 3.376 0.000 . 1 . . . A 5 HIS HB3 . 19501 1 26 . 1 1 5 5 HIS CA C 13 52.322 0.000 . 1 . . . A 5 HIS CA . 19501 1 27 . 1 1 5 5 HIS CB C 13 29.081 0.000 . 1 . . . A 5 HIS CB . 19501 1 28 . 1 1 6 6 PRO HA H 1 4.295 0.000 . 1 . . . A 6 PRO HA . 19501 1 29 . 1 1 6 6 PRO HB2 H 1 2.422 0.000 . 1 . . . A 6 PRO HB2 . 19501 1 30 . 1 1 6 6 PRO HB3 H 1 2.422 0.000 . 1 . . . A 6 PRO HB3 . 19501 1 31 . 1 1 6 6 PRO HG2 H 1 2.199 0.000 . 1 . . . A 6 PRO HG2 . 19501 1 32 . 1 1 6 6 PRO HG3 H 1 2.026 0.000 . 1 . . . A 6 PRO HG3 . 19501 1 33 . 1 1 6 6 PRO HD2 H 1 4.047 0.000 . 1 . . . A 6 PRO HD2 . 19501 1 34 . 1 1 6 6 PRO HD3 H 1 3.945 0.000 . 1 . . . A 6 PRO HD3 . 19501 1 35 . 1 1 6 6 PRO CA C 13 66.072 0.000 . 1 . . . A 6 PRO CA . 19501 1 36 . 1 1 6 6 PRO CB C 13 32.134 0.000 . 1 . . . A 6 PRO CB . 19501 1 37 . 1 1 6 6 PRO CG C 13 27.289 0.023 . 1 . . . A 6 PRO CG . 19501 1 38 . 1 1 6 6 PRO CD C 13 51.016 0.000 . 1 . . . A 6 PRO CD . 19501 1 39 . 1 1 7 7 ALA H H 1 8.460 0.000 . 1 . . . A 7 ALA H . 19501 1 40 . 1 1 7 7 ALA HA H 1 4.183 0.000 . 1 . . . A 7 ALA HA . 19501 1 41 . 1 1 7 7 ALA HB1 H 1 1.389 0.000 . 1 . . . A 7 ALA HB1 . 19501 1 42 . 1 1 7 7 ALA HB2 H 1 1.389 0.000 . 1 . . . A 7 ALA HB2 . 19501 1 43 . 1 1 7 7 ALA HB3 H 1 1.389 0.000 . 1 . . . A 7 ALA HB3 . 19501 1 44 . 1 1 7 7 ALA CA C 13 54.158 0.000 . 1 . . . A 7 ALA CA . 19501 1 45 . 1 1 7 7 ALA CB C 13 18.250 0.000 . 1 . . . A 7 ALA CB . 19501 1 46 . 1 1 8 8 CYS H H 1 7.571 0.000 . 1 . . . A 8 CYS H . 19501 1 47 . 1 1 8 8 CYS HA H 1 4.600 0.000 . 1 . . . A 8 CYS HA . 19501 1 48 . 1 1 8 8 CYS HB2 H 1 3.293 0.000 . 1 . . . A 8 CYS HB2 . 19501 1 49 . 1 1 8 8 CYS HB3 H 1 3.293 0.000 . 1 . . . A 8 CYS HB3 . 19501 1 50 . 1 1 8 8 CYS CA C 13 55.872 0.000 . 1 . . . A 8 CYS CA . 19501 1 51 . 1 1 8 8 CYS CB C 13 41.086 0.000 . 1 . . . A 8 CYS CB . 19501 1 52 . 1 1 9 9 ASN H H 1 8.578 0.000 . 1 . . . A 9 ASN H . 19501 1 53 . 1 1 9 9 ASN HA H 1 4.605 0.000 . 1 . . . A 9 ASN HA . 19501 1 54 . 1 1 9 9 ASN HB2 H 1 2.991 0.000 . 1 . . . A 9 ASN HB2 . 19501 1 55 . 1 1 9 9 ASN HB3 H 1 2.803 0.000 . 1 . . . A 9 ASN HB3 . 19501 1 56 . 1 1 9 9 ASN CA C 13 53.627 0.000 . 1 . . . A 9 ASN CA . 19501 1 57 . 1 1 9 9 ASN CB C 13 39.242 0.002 . 1 . . . A 9 ASN CB . 19501 1 58 . 1 1 10 10 VAL H H 1 7.945 0.000 . 1 . . . A 10 VAL H . 19501 1 59 . 1 1 10 10 VAL HA H 1 3.905 0.000 . 1 . . . A 10 VAL HA . 19501 1 60 . 1 1 10 10 VAL HB H 1 2.163 0.000 . 1 . . . A 10 VAL HB . 19501 1 61 . 1 1 10 10 VAL HG11 H 1 1.016 0.000 . 1 . . . A 10 VAL HG11 . 19501 1 62 . 1 1 10 10 VAL HG12 H 1 1.016 0.000 . 1 . . . A 10 VAL HG12 . 19501 1 63 . 1 1 10 10 VAL HG13 H 1 1.016 0.000 . 1 . . . A 10 VAL HG13 . 19501 1 64 . 1 1 10 10 VAL HG21 H 1 1.016 0.000 . 1 . . . A 10 VAL HG21 . 19501 1 65 . 1 1 10 10 VAL HG22 H 1 1.016 0.000 . 1 . . . A 10 VAL HG22 . 19501 1 66 . 1 1 10 10 VAL HG23 H 1 1.016 0.000 . 1 . . . A 10 VAL HG23 . 19501 1 67 . 1 1 10 10 VAL CA C 13 64.195 0.000 . 1 . . . A 10 VAL CA . 19501 1 68 . 1 1 10 10 VAL CB C 13 31.926 0.000 . 1 . . . A 10 VAL CB . 19501 1 69 . 1 1 10 10 VAL CG2 C 13 20.910 0.000 . 1 . . . A 10 VAL CG2 . 19501 1 70 . 1 1 11 11 ASP H H 1 7.565 0.000 . 1 . . . A 11 ASP H . 19501 1 71 . 1 1 11 11 ASP HA H 1 4.707 0.000 . 1 . . . A 11 ASP HA . 19501 1 72 . 1 1 11 11 ASP HB2 H 1 2.830 0.000 . 1 . . . A 11 ASP HB2 . 19501 1 73 . 1 1 11 11 ASP HB3 H 1 2.738 0.000 . 1 . . . A 11 ASP HB3 . 19501 1 74 . 1 1 11 11 ASP CA C 13 52.954 0.000 . 1 . . . A 11 ASP CA . 19501 1 75 . 1 1 11 11 ASP CB C 13 38.561 0.012 . 1 . . . A 11 ASP CB . 19501 1 76 . 1 1 12 12 HIS H H 1 7.908 0.000 . 1 . . . A 12 HIS H . 19501 1 77 . 1 1 12 12 HIS HA H 1 5.195 0.000 . 1 . . . A 12 HIS HA . 19501 1 78 . 1 1 12 12 HIS HB2 H 1 3.264 0.000 . 1 . . . A 12 HIS HB2 . 19501 1 79 . 1 1 12 12 HIS HB3 H 1 3.073 0.000 . 1 . . . A 12 HIS HB3 . 19501 1 80 . 1 1 12 12 HIS CA C 13 54.239 0.000 . 1 . . . A 12 HIS CA . 19501 1 81 . 1 1 12 12 HIS CB C 13 28.650 0.000 . 1 . . . A 12 HIS CB . 19501 1 82 . 1 1 13 13 PRO HA H 1 4.513 0.000 . 1 . . . A 13 PRO HA . 19501 1 83 . 1 1 13 13 PRO HB2 H 1 2.004 0.000 . 1 . . . A 13 PRO HB2 . 19501 1 84 . 1 1 13 13 PRO HB3 H 1 2.348 0.000 . 1 . . . A 13 PRO HB3 . 19501 1 85 . 1 1 13 13 PRO HG2 H 1 2.080 0.000 . 1 . . . A 13 PRO HG2 . 19501 1 86 . 1 1 13 13 PRO HG3 H 1 2.080 0.000 . 1 . . . A 13 PRO HG3 . 19501 1 87 . 1 1 13 13 PRO HD2 H 1 3.615 0.000 . 1 . . . A 13 PRO HD2 . 19501 1 88 . 1 1 13 13 PRO HD3 H 1 3.500 0.000 . 1 . . . A 13 PRO HD3 . 19501 1 89 . 1 1 13 13 PRO CA C 13 64.665 0.000 . 1 . . . A 13 PRO CA . 19501 1 90 . 1 1 13 13 PRO CB C 13 31.442 0.092 . 1 . . . A 13 PRO CB . 19501 1 91 . 1 1 13 13 PRO CG C 13 27.294 0.000 . 1 . . . A 13 PRO CG . 19501 1 92 . 1 1 13 13 PRO CD C 13 50.280 0.034 . 1 . . . A 13 PRO CD . 19501 1 93 . 1 1 14 14 GLU H H 1 9.151 0.000 . 1 . . . A 14 GLU H . 19501 1 94 . 1 1 14 14 GLU HA H 1 4.343 0.000 . 1 . . . A 14 GLU HA . 19501 1 95 . 1 1 14 14 GLU HB2 H 1 2.152 0.000 . 1 . . . A 14 GLU HB2 . 19501 1 96 . 1 1 14 14 GLU HB3 H 1 2.080 0.000 . 1 . . . A 14 GLU HB3 . 19501 1 97 . 1 1 14 14 GLU HG2 H 1 2.573 0.000 . 1 . . . A 14 GLU HG2 . 19501 1 98 . 1 1 14 14 GLU HG3 H 1 2.432 0.000 . 1 . . . A 14 GLU HG3 . 19501 1 99 . 1 1 14 14 GLU CA C 13 57.340 0.000 . 1 . . . A 14 GLU CA . 19501 1 100 . 1 1 14 14 GLU CB C 13 27.903 0.011 . 1 . . . A 14 GLU CB . 19501 1 101 . 1 1 14 14 GLU CG C 13 33.816 0.003 . 1 . . . A 14 GLU CG . 19501 1 102 . 1 1 15 15 ILE H H 1 7.596 0.000 . 1 . . . A 15 ILE H . 19501 1 103 . 1 1 15 15 ILE HA H 1 4.301 0.000 . 1 . . . A 15 ILE HA . 19501 1 104 . 1 1 15 15 ILE HB H 1 1.955 0.000 . 1 . . . A 15 ILE HB . 19501 1 105 . 1 1 15 15 ILE HG12 H 1 1.661 0.000 . 1 . . . A 15 ILE HG12 . 19501 1 106 . 1 1 15 15 ILE HG13 H 1 1.192 0.000 . 1 . . . A 15 ILE HG13 . 19501 1 107 . 1 1 15 15 ILE HG21 H 1 0.927 0.000 . 1 . . . A 15 ILE HG21 . 19501 1 108 . 1 1 15 15 ILE HG22 H 1 0.927 0.000 . 1 . . . A 15 ILE HG22 . 19501 1 109 . 1 1 15 15 ILE HG23 H 1 0.927 0.000 . 1 . . . A 15 ILE HG23 . 19501 1 110 . 1 1 15 15 ILE HD11 H 1 0.811 0.000 . 1 . . . A 15 ILE HD11 . 19501 1 111 . 1 1 15 15 ILE HD12 H 1 0.811 0.000 . 1 . . . A 15 ILE HD12 . 19501 1 112 . 1 1 15 15 ILE HD13 H 1 0.811 0.000 . 1 . . . A 15 ILE HD13 . 19501 1 113 . 1 1 15 15 ILE CA C 13 61.870 0.000 . 1 . . . A 15 ILE CA . 19501 1 114 . 1 1 15 15 ILE CB C 13 39.198 0.000 . 1 . . . A 15 ILE CB . 19501 1 115 . 1 1 15 15 ILE CG1 C 13 27.394 0.000 . 1 . . . A 15 ILE CG1 . 19501 1 116 . 1 1 15 15 ILE CG2 C 13 17.667 0.000 . 1 . . . A 15 ILE CG2 . 19501 1 117 . 1 1 15 15 ILE CD1 C 13 12.534 0.000 . 1 . . . A 15 ILE CD1 . 19501 1 118 . 1 1 16 16 CYS H H 1 8.207 0.000 . 1 . . . A 16 CYS H . 19501 1 119 . 1 1 16 16 CYS HA H 1 4.872 0.000 . 1 . . . A 16 CYS HA . 19501 1 120 . 1 1 16 16 CYS HB2 H 1 2.757 0.000 . 1 . . . A 16 CYS HB2 . 19501 1 121 . 1 1 16 16 CYS HB3 H 1 3.300 0.000 . 1 . . . A 16 CYS HB3 . 19501 1 122 . 1 1 16 16 CYS CA C 13 53.566 0.000 . 1 . . . A 16 CYS CA . 19501 1 123 . 1 1 16 16 CYS CB C 13 38.612 0.040 . 1 . . . A 16 CYS CB . 19501 1 stop_ save_