################################### # 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 30992 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '2D NOESY' . . . 30992 1 2 '2D TOCSY' . . . 30992 1 3 '2D 1H-13C HSQC' . . . 30992 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 SER HA H 1 4.256 0.001 . 1 . . . . A 1 SER HA . 30992 1 2 . 1 . 1 1 1 SER HB2 H 1 3.963 0.004 . 2 . . . . A 1 SER HB2 . 30992 1 3 . 1 . 1 1 1 SER HB3 H 1 4.051 0.005 . 2 . . . . A 1 SER HB3 . 30992 1 4 . 1 . 1 1 1 SER CA C 13 57.774 0.000 . 1 . . . . A 1 SER CA . 30992 1 5 . 1 . 1 1 1 SER CB C 13 63.388 0.010 . 1 . . . . A 1 SER CB . 30992 1 6 . 1 . 1 2 2 THR H H 1 8.930 0.003 . 1 . . . . A 2 THR H . 30992 1 7 . 1 . 1 2 2 THR HA H 1 4.581 0.001 . 1 . . . . A 2 THR HA . 30992 1 8 . 1 . 1 2 2 THR HB H 1 4.066 0.003 . 1 . . . . A 2 THR HB . 30992 1 9 . 1 . 1 2 2 THR HG21 H 1 1.187 0.003 . 1 . . . . A 2 THR HG21 . 30992 1 10 . 1 . 1 2 2 THR HG22 H 1 1.187 0.003 . 1 . . . . A 2 THR HG22 . 30992 1 11 . 1 . 1 2 2 THR HG23 H 1 1.187 0.003 . 1 . . . . A 2 THR HG23 . 30992 1 12 . 1 . 1 2 2 THR CA C 13 62.527 0.000 . 1 . . . . A 2 THR CA . 30992 1 13 . 1 . 1 2 2 THR CB C 13 70.560 0.000 . 1 . . . . A 2 THR CB . 30992 1 14 . 1 . 1 2 2 THR CG2 C 13 22.546 0.000 . 1 . . . . A 2 THR CG2 . 30992 1 15 . 1 . 1 3 3 CYS H H 1 9.249 0.008 . 1 . . . . A 3 CYS H . 30992 1 16 . 1 . 1 3 3 CYS HA H 1 5.032 0.005 . 1 . . . . A 3 CYS HA . 30992 1 17 . 1 . 1 3 3 CYS HB2 H 1 3.064 0.003 . 2 . . . . A 3 CYS HB2 . 30992 1 18 . 1 . 1 3 3 CYS HB3 H 1 3.109 0.003 . 2 . . . . A 3 CYS HB3 . 30992 1 19 . 1 . 1 3 3 CYS CA C 13 58.621 0.000 . 1 . . . . A 3 CYS CA . 30992 1 20 . 1 . 1 3 3 CYS CB C 13 40.553 0.003 . 1 . . . . A 3 CYS CB . 30992 1 21 . 1 . 1 4 4 CYS H H 1 9.051 0.003 . 1 . . . . A 4 CYS H . 30992 1 22 . 1 . 1 4 4 CYS HA H 1 5.097 0.005 . 1 . . . . A 4 CYS HA . 30992 1 23 . 1 . 1 4 4 CYS HB2 H 1 3.121 0.005 . 2 . . . . A 4 CYS HB2 . 30992 1 24 . 1 . 1 4 4 CYS HB3 H 1 3.221 0.002 . 2 . . . . A 4 CYS HB3 . 30992 1 25 . 1 . 1 4 4 CYS CA C 13 56.069 0.000 . 1 . . . . A 4 CYS CA . 30992 1 26 . 1 . 1 4 4 CYS CB C 13 45.323 0.005 . 1 . . . . A 4 CYS CB . 30992 1 27 . 1 . 1 5 5 GLY H H 1 8.492 0.003 . 1 . . . . A 5 GLY H . 30992 1 28 . 1 . 1 5 5 GLY HA2 H 1 3.720 0.001 . 2 . . . . A 5 GLY HA2 . 30992 1 29 . 1 . 1 5 5 GLY HA3 H 1 4.333 0.004 . 2 . . . . A 5 GLY HA3 . 30992 1 30 . 1 . 1 5 5 GLY CA C 13 45.088 0.000 . 1 . . . . A 5 GLY CA . 30992 1 31 . 1 . 1 6 6 TYR HA H 1 4.594 0.008 . 1 . . . . A 6 TYR HA . 30992 1 32 . 1 . 1 6 6 TYR HB2 H 1 3.109 0.002 . 1 . . . . A 6 TYR HB2 . 30992 1 33 . 1 . 1 6 6 TYR HB3 H 1 3.109 0.002 . 1 . . . . A 6 TYR HB3 . 30992 1 34 . 1 . 1 6 6 TYR HD1 H 1 7.176 0.003 . 1 . . . . A 6 TYR HD1 . 30992 1 35 . 1 . 1 6 6 TYR HD2 H 1 7.176 0.003 . 1 . . . . A 6 TYR HD2 . 30992 1 36 . 1 . 1 6 6 TYR HE1 H 1 6.862 0.004 . 1 . . . . A 6 TYR HE1 . 30992 1 37 . 1 . 1 6 6 TYR HE2 H 1 6.862 0.004 . 1 . . . . A 6 TYR HE2 . 30992 1 38 . 1 . 1 6 6 TYR CA C 13 58.966 0.000 . 1 . . . . A 6 TYR CA . 30992 1 39 . 1 . 1 6 6 TYR CB C 13 38.408 0.000 . 1 . . . . A 6 TYR CB . 30992 1 40 . 1 . 1 6 6 TYR CD1 C 13 133.585 0.000 . 1 . . . . A 6 TYR CD1 . 30992 1 41 . 1 . 1 6 6 TYR CD2 C 13 133.585 0.000 . 1 . . . . A 6 TYR CD2 . 30992 1 42 . 1 . 1 6 6 TYR CE1 C 13 118.576 0.000 . 1 . . . . A 6 TYR CE1 . 30992 1 43 . 1 . 1 6 6 TYR CE2 C 13 118.576 0.000 . 1 . . . . A 6 TYR CE2 . 30992 1 44 . 1 . 1 7 7 ARG H H 1 8.603 0.002 . 1 . . . . A 7 ARG H . 30992 1 45 . 1 . 1 7 7 ARG HA H 1 4.099 0.002 . 1 . . . . A 7 ARG HA . 30992 1 46 . 1 . 1 7 7 ARG HB2 H 1 1.818 0.010 . 1 . . . . A 7 ARG HB2 . 30992 1 47 . 1 . 1 7 7 ARG HB3 H 1 1.818 0.010 . 1 . . . . A 7 ARG HB3 . 30992 1 48 . 1 . 1 7 7 ARG HG2 H 1 1.424 0.006 . 1 . . . . A 7 ARG HG2 . 30992 1 49 . 1 . 1 7 7 ARG HG3 H 1 1.424 0.006 . 1 . . . . A 7 ARG HG3 . 30992 1 50 . 1 . 1 7 7 ARG HD2 H 1 3.148 0.004 . 1 . . . . A 7 ARG HD2 . 30992 1 51 . 1 . 1 7 7 ARG HD3 H 1 3.148 0.004 . 1 . . . . A 7 ARG HD3 . 30992 1 52 . 1 . 1 7 7 ARG HE H 1 7.226 0.003 . 1 . . . . A 7 ARG HE . 30992 1 53 . 1 . 1 7 7 ARG CA C 13 57.943 0.000 . 1 . . . . A 7 ARG CA . 30992 1 54 . 1 . 1 7 7 ARG CB C 13 30.710 0.000 . 1 . . . . A 7 ARG CB . 30992 1 55 . 1 . 1 7 7 ARG CG C 13 27.563 0.000 . 1 . . . . A 7 ARG CG . 30992 1 56 . 1 . 1 7 7 ARG CD C 13 43.462 0.000 . 1 . . . . A 7 ARG CD . 30992 1 57 . 1 . 1 8 8 MET H H 1 8.150 0.007 . 1 . . . . A 8 MET H . 30992 1 58 . 1 . 1 8 8 MET HA H 1 4.588 0.001 . 1 . . . . A 8 MET HA . 30992 1 59 . 1 . 1 8 8 MET HB2 H 1 2.150 0.003 . 1 . . . . A 8 MET HB2 . 30992 1 60 . 1 . 1 8 8 MET HB3 H 1 2.150 0.003 . 1 . . . . A 8 MET HB3 . 30992 1 61 . 1 . 1 8 8 MET HG2 H 1 2.492 0.004 . 1 . . . . A 8 MET HG2 . 30992 1 62 . 1 . 1 8 8 MET HG3 H 1 2.492 0.004 . 1 . . . . A 8 MET HG3 . 30992 1 63 . 1 . 1 8 8 MET HE1 H 1 2.086 0.000 . 1 . . . . A 8 MET HE1 . 30992 1 64 . 1 . 1 8 8 MET HE2 H 1 2.086 0.000 . 1 . . . . A 8 MET HE2 . 30992 1 65 . 1 . 1 8 8 MET HE3 H 1 2.086 0.000 . 1 . . . . A 8 MET HE3 . 30992 1 66 . 1 . 1 8 8 MET CB C 13 33.256 0.000 . 1 . . . . A 8 MET CB . 30992 1 67 . 1 . 1 8 8 MET CG C 13 31.825 0.000 . 1 . . . . A 8 MET CG . 30992 1 68 . 1 . 1 8 8 MET CE C 13 17.034 0.000 . 1 . . . . A 8 MET CE . 30992 1 69 . 1 . 1 9 9 CYS H H 1 8.525 0.006 . 1 . . . . A 9 CYS H . 30992 1 70 . 1 . 1 9 9 CYS HA H 1 5.041 0.003 . 1 . . . . A 9 CYS HA . 30992 1 71 . 1 . 1 9 9 CYS HB2 H 1 2.784 0.005 . 2 . . . . A 9 CYS HB2 . 30992 1 72 . 1 . 1 9 9 CYS HB3 H 1 3.048 0.003 . 2 . . . . A 9 CYS HB3 . 30992 1 73 . 1 . 1 9 9 CYS CA C 13 56.748 0.000 . 1 . . . . A 9 CYS CA . 30992 1 74 . 1 . 1 9 9 CYS CB C 13 47.143 0.031 . 1 . . . . A 9 CYS CB . 30992 1 75 . 1 . 1 10 10 VAL H H 1 8.594 0.004 . 1 . . . . A 10 VAL H . 30992 1 76 . 1 . 1 10 10 VAL HA H 1 4.712 0.002 . 1 . . . . A 10 VAL HA . 30992 1 77 . 1 . 1 10 10 VAL HB H 1 2.239 0.002 . 1 . . . . A 10 VAL HB . 30992 1 78 . 1 . 1 10 10 VAL HG11 H 1 0.919 0.002 . 2 . . . . A 10 VAL HG11 . 30992 1 79 . 1 . 1 10 10 VAL HG12 H 1 0.919 0.002 . 2 . . . . A 10 VAL HG12 . 30992 1 80 . 1 . 1 10 10 VAL HG13 H 1 0.919 0.002 . 2 . . . . A 10 VAL HG13 . 30992 1 81 . 1 . 1 10 10 VAL HG21 H 1 0.981 0.002 . 2 . . . . A 10 VAL HG21 . 30992 1 82 . 1 . 1 10 10 VAL HG22 H 1 0.981 0.002 . 2 . . . . A 10 VAL HG22 . 30992 1 83 . 1 . 1 10 10 VAL HG23 H 1 0.981 0.002 . 2 . . . . A 10 VAL HG23 . 30992 1 84 . 1 . 1 10 10 VAL CA C 13 58.970 0.000 . 1 . . . . A 10 VAL CA . 30992 1 85 . 1 . 1 10 10 VAL CB C 13 33.361 0.000 . 1 . . . . A 10 VAL CB . 30992 1 86 . 1 . 1 10 10 VAL CG1 C 13 19.228 0.000 . 2 . . . . A 10 VAL CG1 . 30992 1 87 . 1 . 1 10 10 VAL CG2 C 13 22.002 0.000 . 2 . . . . A 10 VAL CG2 . 30992 1 88 . 1 . 1 11 11 PRO HA H 1 4.745 0.002 . 1 . . . . A 11 PRO HA . 30992 1 89 . 1 . 1 11 11 PRO HB2 H 1 1.864 0.004 . 2 . . . . A 11 PRO HB2 . 30992 1 90 . 1 . 1 11 11 PRO HB3 H 1 2.380 0.003 . 2 . . . . A 11 PRO HB3 . 30992 1 91 . 1 . 1 11 11 PRO HG2 H 1 1.994 0.003 . 2 . . . . A 11 PRO HG2 . 30992 1 92 . 1 . 1 11 11 PRO HG3 H 1 2.116 0.003 . 2 . . . . A 11 PRO HG3 . 30992 1 93 . 1 . 1 11 11 PRO HD2 H 1 3.668 0.004 . 2 . . . . A 11 PRO HD2 . 30992 1 94 . 1 . 1 11 11 PRO HD3 H 1 3.876 0.002 . 2 . . . . A 11 PRO HD3 . 30992 1 95 . 1 . 1 11 11 PRO CA C 13 63.315 0.000 . 1 . . . . A 11 PRO CA . 30992 1 96 . 1 . 1 11 11 PRO CB C 13 32.072 0.034 . 1 . . . . A 11 PRO CB . 30992 1 97 . 1 . 1 11 11 PRO CG C 13 28.173 0.018 . 1 . . . . A 11 PRO CG . 30992 1 98 . 1 . 1 11 11 PRO CD C 13 50.969 0.010 . 1 . . . . A 11 PRO CD . 30992 1 99 . 1 . 1 12 12 CYS H H 1 8.723 0.003 . 1 . . . . A 12 CYS H . 30992 1 100 . 1 . 1 12 12 CYS HA H 1 4.612 0.004 . 1 . . . . A 12 CYS HA . 30992 1 101 . 1 . 1 12 12 CYS HB2 H 1 2.936 0.002 . 2 . . . . A 12 CYS HB2 . 30992 1 102 . 1 . 1 12 12 CYS HB3 H 1 3.244 0.005 . 2 . . . . A 12 CYS HB3 . 30992 1 103 . 1 . 1 12 12 CYS CA C 13 55.351 0.000 . 1 . . . . A 12 CYS CA . 30992 1 104 . 1 . 1 12 12 CYS CB C 13 42.258 0.031 . 1 . . . . A 12 CYS CB . 30992 1 105 . 1 . 1 13 13 NH2 HN1 H 1 7.353 0.001 . 1 . . . . A 13 NH2 HN1 . 30992 1 106 . 1 . 1 13 13 NH2 HN2 H 1 7.888 0.002 . 1 . . . . A 13 NH2 HN2 . 30992 1 stop_ save_