################################### # 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 30073 _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 1H . . . 30073 1 2 '2D 1H-1H NOESY' . . . 30073 1 3 '2D 1H-13C HSQC aliphatic' . . . 30073 1 4 '2D 1H-13C HSQC aromatic' . . . 30073 1 5 '2D 1H-1H TOCSY' . . . 30073 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30073 1 2 $software_2 . . 30073 1 3 $software_3 . . 30073 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 H H 1 9.386 0.006 . 1 . . . A 1 GLY H . 30073 1 2 . 1 1 1 1 GLY HA2 H 1 3.647 0.003 . 2 . . . A 1 GLY HA2 . 30073 1 3 . 1 1 1 1 GLY HA3 H 1 4.505 0.001 . 2 . . . A 1 GLY HA3 . 30073 1 4 . 1 1 1 1 GLY CA C 13 42.6 . . 1 . . . A 1 GLY CA . 30073 1 5 . 1 1 2 2 ARG H H 1 9.236 0.003 . 1 . . . A 2 ARG H . 30073 1 6 . 1 1 2 2 ARG HA H 1 4.855 . . 1 . . . A 2 ARG HA . 30073 1 7 . 1 1 2 2 ARG HB2 H 1 1.87 . . 2 . . . A 2 ARG HB2 . 30073 1 8 . 1 1 2 2 ARG HB3 H 1 1.87 . . 2 . . . A 2 ARG HB3 . 30073 1 9 . 1 1 2 2 ARG HG2 H 1 1.692 . . 2 . . . A 2 ARG HG2 . 30073 1 10 . 1 1 2 2 ARG HG3 H 1 1.805 . . 2 . . . A 2 ARG HG3 . 30073 1 11 . 1 1 2 2 ARG HD2 H 1 3.167 . . 2 . . . A 2 ARG HD2 . 30073 1 12 . 1 1 2 2 ARG HD3 H 1 3.277 0.002 . 2 . . . A 2 ARG HD3 . 30073 1 13 . 1 1 2 2 ARG CA C 13 49.6 . . 1 . . . A 2 ARG CA . 30073 1 14 . 1 1 3 3 PRO HA H 1 4.369 0.002 . 1 . . . A 3 PRO HA . 30073 1 15 . 1 1 3 3 PRO HB2 H 1 1.97 . . 2 . . . A 3 PRO HB2 . 30073 1 16 . 1 1 3 3 PRO HB3 H 1 2.104 0.001 . 2 . . . A 3 PRO HB3 . 30073 1 17 . 1 1 3 3 PRO HG2 H 1 1.985 0.001 . 2 . . . A 3 PRO HG2 . 30073 1 18 . 1 1 3 3 PRO HG3 H 1 1.985 0.001 . 2 . . . A 3 PRO HG3 . 30073 1 19 . 1 1 3 3 PRO HD2 H 1 3.492 0.002 . 2 . . . A 3 PRO HD2 . 30073 1 20 . 1 1 3 3 PRO HD3 H 1 3.635 0.004 . 2 . . . A 3 PRO HD3 . 30073 1 21 . 1 1 3 3 PRO CA C 13 61.2 . . 1 . . . A 3 PRO CA . 30073 1 22 . 1 1 4 4 ASN H H 1 8.22 . . 1 . . . A 4 ASN H . 30073 1 23 . 1 1 4 4 ASN HA H 1 4.129 0.006 . 1 . . . A 4 ASN HA . 30073 1 24 . 1 1 4 4 ASN HB2 H 1 2.689 . . 2 . . . A 4 ASN HB2 . 30073 1 25 . 1 1 4 4 ASN HB3 H 1 2.689 . . 2 . . . A 4 ASN HB3 . 30073 1 26 . 1 1 4 4 ASN HD21 H 1 7.522 0.002 . 2 . . . A 4 ASN HD21 . 30073 1 27 . 1 1 4 4 ASN HD22 H 1 6.855 0.001 . 2 . . . A 4 ASN HD22 . 30073 1 28 . 1 1 4 4 ASN CA C 13 53.6 . . 1 . . . A 4 ASN CA . 30073 1 29 . 1 1 5 5 TRP H H 1 8.252 . . 1 . . . A 5 TRP H . 30073 1 30 . 1 1 5 5 TRP HA H 1 5.138 0.001 . 1 . . . A 5 TRP HA . 30073 1 31 . 1 1 5 5 TRP HB2 H 1 3.068 . . 2 . . . A 5 TRP HB2 . 30073 1 32 . 1 1 5 5 TRP HB3 H 1 3.295 0.009 . 2 . . . A 5 TRP HB3 . 30073 1 33 . 1 1 5 5 TRP HD1 H 1 7.306 . . 1 . . . A 5 TRP HD1 . 30073 1 34 . 1 1 5 5 TRP HE1 H 1 10.116 0.001 . 1 . . . A 5 TRP HE1 . 30073 1 35 . 1 1 5 5 TRP HE3 H 1 7.88 . . 1 . . . A 5 TRP HE3 . 30073 1 36 . 1 1 5 5 TRP HZ2 H 1 7.293 0.002 . 1 . . . A 5 TRP HZ2 . 30073 1 37 . 1 1 5 5 TRP HZ3 H 1 6.98 . . 1 . . . A 5 TRP HZ3 . 30073 1 38 . 1 1 5 5 TRP HH2 H 1 7.052 . . 1 . . . A 5 TRP HH2 . 30073 1 39 . 1 1 5 5 TRP CA C 13 54.5 . . 1 . . . A 5 TRP CA . 30073 1 40 . 1 1 6 6 GLY H H 1 8.146 0.008 . 1 . . . A 6 GLY H . 30073 1 41 . 1 1 6 6 GLY HA2 H 1 3.274 0.003 . 2 . . . A 6 GLY HA2 . 30073 1 42 . 1 1 6 6 GLY HA3 H 1 3.888 0.008 . 2 . . . A 6 GLY HA3 . 30073 1 43 . 1 1 6 6 GLY CA C 13 45 . . 1 . . . A 6 GLY CA . 30073 1 44 . 1 1 7 7 PHE H H 1 7.45 0.001 . 1 . . . A 7 PHE H . 30073 1 45 . 1 1 7 7 PHE HA H 1 4.897 0.002 . 1 . . . A 7 PHE HA . 30073 1 46 . 1 1 7 7 PHE HB2 H 1 2.592 0 . 2 . . . A 7 PHE HB2 . 30073 1 47 . 1 1 7 7 PHE HB3 H 1 3.632 0.002 . 2 . . . A 7 PHE HB3 . 30073 1 48 . 1 1 7 7 PHE HD1 H 1 7.312 0.003 . 2 . . . A 7 PHE HD1 . 30073 1 49 . 1 1 7 7 PHE HD2 H 1 7.312 0.003 . 2 . . . A 7 PHE HD2 . 30073 1 50 . 1 1 7 7 PHE HE1 H 1 7.393 . . 2 . . . A 7 PHE HE1 . 30073 1 51 . 1 1 7 7 PHE HE2 H 1 7.393 . . 2 . . . A 7 PHE HE2 . 30073 1 52 . 1 1 7 7 PHE HZ H 1 7.31 . . 1 . . . A 7 PHE HZ . 30073 1 53 . 1 1 7 7 PHE CA C 13 54.5 . . 1 . . . A 7 PHE CA . 30073 1 54 . 1 1 8 8 GLU H H 1 8.934 0.003 . 1 . . . A 8 GLU H . 30073 1 55 . 1 1 8 8 GLU HA H 1 4.341 0.001 . 1 . . . A 8 GLU HA . 30073 1 56 . 1 1 8 8 GLU HB2 H 1 2.068 0.004 . 2 . . . A 8 GLU HB2 . 30073 1 57 . 1 1 8 8 GLU HB3 H 1 2.462 0.001 . 2 . . . A 8 GLU HB3 . 30073 1 58 . 1 1 8 8 GLU HG2 H 1 1.963 0.001 . 2 . . . A 8 GLU HG2 . 30073 1 59 . 1 1 8 8 GLU HG3 H 1 2.183 0 . 2 . . . A 8 GLU HG3 . 30073 1 60 . 1 1 8 8 GLU CA C 13 56.3 . . 1 . . . A 8 GLU CA . 30073 1 61 . 1 1 9 9 ASN H H 1 8.204 0.001 . 1 . . . A 9 ASN H . 30073 1 62 . 1 1 9 9 ASN HA H 1 4.137 0.003 . 1 . . . A 9 ASN HA . 30073 1 63 . 1 1 9 9 ASN HB2 H 1 3.224 0.005 . 2 . . . A 9 ASN HB2 . 30073 1 64 . 1 1 9 9 ASN HB3 H 1 3.304 0.019 . 2 . . . A 9 ASN HB3 . 30073 1 65 . 1 1 9 9 ASN HD21 H 1 7.87 0.004 . 2 . . . A 9 ASN HD21 . 30073 1 66 . 1 1 9 9 ASN HD22 H 1 6.946 0.004 . 2 . . . A 9 ASN HD22 . 30073 1 67 . 1 1 9 9 ASN CA C 13 51.1 . . 1 . . . A 9 ASN CA . 30073 1 68 . 1 1 10 10 ASP H H 1 7.955 0.005 . 1 . . . A 10 ASP H . 30073 1 69 . 1 1 10 10 ASP HA H 1 4.466 0.002 . 1 . . . A 10 ASP HA . 30073 1 70 . 1 1 10 10 ASP HB2 H 1 2.327 0 . 2 . . . A 10 ASP HB2 . 30073 1 71 . 1 1 10 10 ASP HB3 H 1 3.102 0 . 2 . . . A 10 ASP HB3 . 30073 1 72 . 1 1 10 10 ASP CA C 13 49.7 . . 1 . . . A 10 ASP CA . 30073 1 73 . 1 1 11 11 TRP H H 1 7.97 0 . 1 . . . A 11 TRP H . 30073 1 74 . 1 1 11 11 TRP HA H 1 4.694 0 . 1 . . . A 11 TRP HA . 30073 1 75 . 1 1 11 11 TRP HB2 H 1 3.872 0.005 . 2 . . . A 11 TRP HB2 . 30073 1 76 . 1 1 11 11 TRP HB3 H 1 3.872 0.005 . 2 . . . A 11 TRP HB3 . 30073 1 77 . 1 1 11 11 TRP HD1 H 1 7.109 . . 1 . . . A 11 TRP HD1 . 30073 1 78 . 1 1 11 11 TRP HE1 H 1 10.058 0.001 . 1 . . . A 11 TRP HE1 . 30073 1 79 . 1 1 11 11 TRP HE3 H 1 7.808 0.001 . 1 . . . A 11 TRP HE3 . 30073 1 80 . 1 1 11 11 TRP HZ2 H 1 7.383 0.003 . 1 . . . A 11 TRP HZ2 . 30073 1 81 . 1 1 11 11 TRP HZ3 H 1 7.02 . . 1 . . . A 11 TRP HZ3 . 30073 1 82 . 1 1 11 11 TRP HH2 H 1 7.135 . . 1 . . . A 11 TRP HH2 . 30073 1 83 . 1 1 11 11 TRP CA C 13 56.3 . . 1 . . . A 11 TRP CA . 30073 1 84 . 1 1 12 12 SER H H 1 7.428 0 . 1 . . . A 12 SER H . 30073 1 85 . 1 1 12 12 SER HA H 1 5.407 0.001 . 1 . . . A 12 SER HA . 30073 1 86 . 1 1 12 12 SER HB2 H 1 3.644 . . 2 . . . A 12 SER HB2 . 30073 1 87 . 1 1 12 12 SER HB3 H 1 4.966 0.002 . 2 . . . A 12 SER HB3 . 30073 1 88 . 1 1 12 12 SER CA C 13 56 . . 1 . . . A 12 SER CA . 30073 1 89 . 1 1 13 13 CYS H H 1 8.134 0.002 . 1 . . . A 13 CYS H . 30073 1 90 . 1 1 13 13 CYS HA H 1 4.282 0.003 . 1 . . . A 13 CYS HA . 30073 1 91 . 1 1 13 13 CYS HB2 H 1 2.89 0.001 . 2 . . . A 13 CYS HB2 . 30073 1 92 . 1 1 13 13 CYS HB3 H 1 3.025 0.004 . 2 . . . A 13 CYS HB3 . 30073 1 93 . 1 1 13 13 CYS CA C 13 54.5 . . 1 . . . A 13 CYS CA . 30073 1 94 . 1 1 14 14 VAL H H 1 8.506 0.001 . 1 . . . A 14 VAL H . 30073 1 95 . 1 1 14 14 VAL HA H 1 3.932 0.002 . 1 . . . A 14 VAL HA . 30073 1 96 . 1 1 14 14 VAL HB H 1 2.245 0.002 . 1 . . . A 14 VAL HB . 30073 1 97 . 1 1 14 14 VAL HG11 H 1 1.069 0.001 . 2 . . . A 14 VAL HG11 . 30073 1 98 . 1 1 14 14 VAL HG12 H 1 1.069 0.001 . 2 . . . A 14 VAL HG12 . 30073 1 99 . 1 1 14 14 VAL HG13 H 1 1.069 0.001 . 2 . . . A 14 VAL HG13 . 30073 1 100 . 1 1 14 14 VAL HG21 H 1 1.004 0.003 . 2 . . . A 14 VAL HG21 . 30073 1 101 . 1 1 14 14 VAL HG22 H 1 1.004 0.003 . 2 . . . A 14 VAL HG22 . 30073 1 102 . 1 1 14 14 VAL HG23 H 1 1.004 0.003 . 2 . . . A 14 VAL HG23 . 30073 1 103 . 1 1 14 14 VAL CA C 13 60.5 . . 1 . . . A 14 VAL CA . 30073 1 104 . 1 1 15 15 ARG HA H 1 3.949 0 . 1 . . . A 15 ARG HA . 30073 1 105 . 1 1 15 15 ARG HB2 H 1 2.026 0.002 . 2 . . . A 15 ARG HB2 . 30073 1 106 . 1 1 15 15 ARG HB3 H 1 2.111 0.001 . 2 . . . A 15 ARG HB3 . 30073 1 107 . 1 1 15 15 ARG HG2 H 1 1.647 . . 2 . . . A 15 ARG HG2 . 30073 1 108 . 1 1 15 15 ARG HG3 H 1 1.689 . . 2 . . . A 15 ARG HG3 . 30073 1 109 . 1 1 15 15 ARG HD2 H 1 3.245 . . 2 . . . A 15 ARG HD2 . 30073 1 110 . 1 1 15 15 ARG HD3 H 1 3.245 . . 2 . . . A 15 ARG HD3 . 30073 1 111 . 1 1 15 15 ARG CA C 13 58.7 . . 1 . . . A 15 ARG CA . 30073 1 112 . 1 1 16 16 VAL HA H 1 4.165 0.001 . 1 . . . A 16 VAL HA . 30073 1 113 . 1 1 16 16 VAL HB H 1 2.41 0 . 1 . . . A 16 VAL HB . 30073 1 114 . 1 1 16 16 VAL HG11 H 1 1.038 0.004 . 2 . . . A 16 VAL HG11 . 30073 1 115 . 1 1 16 16 VAL HG12 H 1 1.038 0.004 . 2 . . . A 16 VAL HG12 . 30073 1 116 . 1 1 16 16 VAL HG13 H 1 1.038 0.004 . 2 . . . A 16 VAL HG13 . 30073 1 117 . 1 1 16 16 VAL HG21 H 1 1.013 0.002 . 2 . . . A 16 VAL HG21 . 30073 1 118 . 1 1 16 16 VAL HG22 H 1 1.013 0.002 . 2 . . . A 16 VAL HG22 . 30073 1 119 . 1 1 16 16 VAL HG23 H 1 1.013 0.002 . 2 . . . A 16 VAL HG23 . 30073 1 120 . 1 1 16 16 VAL CA C 13 60.3 . . 1 . . . A 16 VAL CA . 30073 1 121 . 1 1 17 17 CYS H H 1 7.244 0.002 . 1 . . . A 17 CYS H . 30073 1 122 . 1 1 17 17 CYS HA H 1 4.597 . . 1 . . . A 17 CYS HA . 30073 1 123 . 1 1 17 17 CYS HB2 H 1 2.837 0.001 . 2 . . . A 17 CYS HB2 . 30073 1 124 . 1 1 17 17 CYS HB3 H 1 3.468 0.001 . 2 . . . A 17 CYS HB3 . 30073 1 125 . 1 1 17 17 CYS CA C 13 55 . . 1 . . . A 17 CYS CA . 30073 1 stop_ save_