################################### # 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 25187 _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 2 '2D 1H-1H TOCSY' . . . 25187 1 3 '2D DQF-COSY' . . . 25187 1 4 '2D 1H-15N HSQC' . . . 25187 1 5 '2D 1H-13C HSQC' . . . 25187 1 6 '2D 1H-1H NOESY' . . . 25187 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 3.966 0.003 . . . . . A 1 GLY HA2 . 25187 1 2 . 1 1 1 1 GLY CA C 13 43.335 0.001 . . . . . A 1 GLY CA . 25187 1 3 . 1 1 2 2 CYS H H 1 8.761 0.002 . . . . . A 2 CYS H . 25187 1 4 . 1 1 2 2 CYS HA H 1 4.899 0.006 . . . . . A 2 CYS HA . 25187 1 5 . 1 1 2 2 CYS HB2 H 1 3.656 0.010 . . . . . A 2 CYS HB2 . 25187 1 6 . 1 1 2 2 CYS HB3 H 1 3.019 0.009 . . . . . A 2 CYS HB3 . 25187 1 7 . 1 1 2 2 CYS CA C 13 55.201 0.000 . . . . . A 2 CYS CA . 25187 1 8 . 1 1 2 2 CYS CB C 13 39.060 0.004 . . . . . A 2 CYS CB . 25187 1 9 . 1 1 2 2 CYS N N 15 116.451 0.000 . . . . . A 2 CYS N . 25187 1 10 . 1 1 3 3 ABA CA C 13 59.771 0.000 . . . . . A 3 ABA CA . 25187 1 11 . 1 1 3 3 ABA CB C 13 37.127 0.002 . . . . . A 3 ABA CB . 25187 1 12 . 1 1 3 3 ABA CG C 13 130.879 0.000 . . . . . A 3 ABA CG . 25187 1 13 . 1 1 3 3 ABA H H 1 8.302 0.002 . . . . . A 3 ABA H . 25187 1 14 . 1 1 3 3 ABA HA H 1 4.042 0.001 . . . . . A 3 ABA HA . 25187 1 15 . 1 1 3 3 ABA HB2 H 1 2.595 0.011 . . . . . A 3 ABA HB2 . 25187 1 16 . 1 1 3 3 ABA HB3 H 1 2.560 0.003 . . . . . A 3 ABA HB3 . 25187 1 17 . 1 1 3 3 ABA HG1 H 1 5.580 0.009 . . . . . A 3 ABA HG1 . 25187 1 18 . 1 1 3 3 ABA HG2 H 1 5.580 0.009 . . . . . A 3 ABA HG2 . 25187 1 19 . 1 1 3 3 ABA HG3 H 1 5.580 0.009 . . . . . A 3 ABA HG3 . 25187 1 20 . 1 1 3 3 ABA N N 15 118.137 0.000 . . . . . A 3 ABA N . 25187 1 21 . 1 1 4 4 SER H H 1 8.347 0.002 . . . . . A 4 SER H . 25187 1 22 . 1 1 4 4 SER HA H 1 4.364 0.001 . . . . . A 4 SER HA . 25187 1 23 . 1 1 4 4 SER HB2 H 1 4.052 0.007 . . . . . A 4 SER HB2 . 25187 1 24 . 1 1 4 4 SER HB3 H 1 3.977 0.008 . . . . . A 4 SER HB3 . 25187 1 25 . 1 1 4 4 SER CB C 13 62.893 0.015 . . . . . A 4 SER CB . 25187 1 26 . 1 1 4 4 SER N N 15 113.167 0.000 . . . . . A 4 SER N . 25187 1 27 . 1 1 5 5 ASP H H 1 8.207 0.002 . . . . . A 5 ASP H . 25187 1 28 . 1 1 5 5 ASP HA H 1 5.079 0.009 . . . . . A 5 ASP HA . 25187 1 29 . 1 1 5 5 ASP HB2 H 1 3.077 0.013 . . . . . A 5 ASP HB2 . 25187 1 30 . 1 1 5 5 ASP HB3 H 1 2.739 0.019 . . . . . A 5 ASP HB3 . 25187 1 31 . 1 1 5 5 ASP CA C 13 51.108 0.000 . . . . . A 5 ASP CA . 25187 1 32 . 1 1 5 5 ASP CB C 13 41.109 0.010 . . . . . A 5 ASP CB . 25187 1 33 . 1 1 5 5 ASP N N 15 122.727 0.000 . . . . . A 5 ASP N . 25187 1 34 . 1 1 6 6 PRO HA H 1 4.320 0.002 . . . . . A 6 PRO HA . 25187 1 35 . 1 1 6 6 PRO HB2 H 1 2.417 0.011 . . . . . A 6 PRO HB2 . 25187 1 36 . 1 1 6 6 PRO HB3 H 1 1.958 0.016 . . . . . A 6 PRO HB3 . 25187 1 37 . 1 1 6 6 PRO HG2 H 1 2.074 0.006 . . . . . A 6 PRO HG2 . 25187 1 38 . 1 1 6 6 PRO HD2 H 1 3.963 0.002 . . . . . A 6 PRO HD2 . 25187 1 39 . 1 1 6 6 PRO HD3 H 1 3.897 0.002 . . . . . A 6 PRO HD3 . 25187 1 40 . 1 1 6 6 PRO CA C 13 64.870 0.000 . . . . . A 6 PRO CA . 25187 1 41 . 1 1 6 6 PRO CB C 13 32.239 0.000 . . . . . A 6 PRO CB . 25187 1 42 . 1 1 6 6 PRO CG C 13 27.508 0.000 . . . . . A 6 PRO CG . 25187 1 43 . 1 1 6 6 PRO CD C 13 51.096 0.004 . . . . . A 6 PRO CD . 25187 1 44 . 1 1 7 7 ARG H H 1 8.513 0.003 . . . . . A 7 ARG H . 25187 1 45 . 1 1 7 7 ARG HA H 1 4.226 0.002 . . . . . A 7 ARG HA . 25187 1 46 . 1 1 7 7 ARG HB2 H 1 1.970 0.004 . . . . . A 7 ARG HB2 . 25187 1 47 . 1 1 7 7 ARG HB3 H 1 1.809 0.003 . . . . . A 7 ARG HB3 . 25187 1 48 . 1 1 7 7 ARG HG2 H 1 1.633 0.001 . . . . . A 7 ARG HG2 . 25187 1 49 . 1 1 7 7 ARG HD2 H 1 3.216 0.001 . . . . . A 7 ARG HD2 . 25187 1 50 . 1 1 7 7 ARG HE H 1 7.401 0.015 . . . . . A 7 ARG HE . 25187 1 51 . 1 1 7 7 ARG CA C 13 56.447 0.000 . . . . . A 7 ARG CA . 25187 1 52 . 1 1 7 7 ARG N N 15 115.372 0.000 . . . . . A 7 ARG N . 25187 1 53 . 1 1 8 8 CYS H H 1 7.956 0.002 . . . . . A 8 CYS H . 25187 1 54 . 1 1 8 8 CYS HA H 1 4.503 0.013 . . . . . A 8 CYS HA . 25187 1 55 . 1 1 8 8 CYS HB2 H 1 3.461 0.008 . . . . . A 8 CYS HB2 . 25187 1 56 . 1 1 8 8 CYS HB3 H 1 3.047 0.006 . . . . . A 8 CYS HB3 . 25187 1 57 . 1 1 8 8 CYS CA C 13 55.250 0.000 . . . . . A 8 CYS CA . 25187 1 58 . 1 1 8 8 CYS CB C 13 40.851 0.005 . . . . . A 8 CYS CB . 25187 1 59 . 1 1 8 8 CYS N N 15 119.438 0.000 . . . . . A 8 CYS N . 25187 1 60 . 1 1 9 9 ARG H H 1 8.620 0.002 . . . . . A 9 ARG H . 25187 1 61 . 1 1 9 9 ARG HA H 1 4.106 0.005 . . . . . A 9 ARG HA . 25187 1 62 . 1 1 9 9 ARG HB2 H 1 1.708 0.008 . . . . . A 9 ARG HB2 . 25187 1 63 . 1 1 9 9 ARG HG2 H 1 1.469 0.007 . . . . . A 9 ARG HG2 . 25187 1 64 . 1 1 9 9 ARG HD2 H 1 3.142 0.006 . . . . . A 9 ARG HD2 . 25187 1 65 . 1 1 9 9 ARG HE H 1 7.119 0.002 . . . . . A 9 ARG HE . 25187 1 66 . 1 1 9 9 ARG CA C 13 57.636 0.000 . . . . . A 9 ARG CA . 25187 1 67 . 1 1 9 9 ARG CB C 13 29.950 0.000 . . . . . A 9 ARG CB . 25187 1 68 . 1 1 9 9 ARG CG C 13 26.991 0.000 . . . . . A 9 ARG CG . 25187 1 69 . 1 1 9 9 ARG CD C 13 43.165 0.000 . . . . . A 9 ARG CD . 25187 1 70 . 1 1 9 9 ARG N N 15 125.001 0.000 . . . . . A 9 ARG N . 25187 1 71 . 1 1 10 10 TYR H H 1 7.427 0.002 . . . . . A 10 TYR H . 25187 1 72 . 1 1 10 10 TYR HA H 1 4.729 0.001 . . . . . A 10 TYR HA . 25187 1 73 . 1 1 10 10 TYR HB2 H 1 2.951 0.009 . . . . . A 10 TYR HB2 . 25187 1 74 . 1 1 10 10 TYR HB3 H 1 3.062 0.003 . . . . . A 10 TYR HB3 . 25187 1 75 . 1 1 10 10 TYR HD1 H 1 7.110 0.006 . . . . . A 10 TYR HD1 . 25187 1 76 . 1 1 10 10 TYR HD2 H 1 7.110 0.006 . . . . . A 10 TYR HD2 . 25187 1 77 . 1 1 10 10 TYR HE1 H 1 6.851 0.003 . . . . . A 10 TYR HE1 . 25187 1 78 . 1 1 10 10 TYR HE2 H 1 6.851 0.003 . . . . . A 10 TYR HE2 . 25187 1 79 . 1 1 10 10 TYR CA C 13 56.524 0.000 . . . . . A 10 TYR CA . 25187 1 80 . 1 1 10 10 TYR CB C 13 39.234 0.003 . . . . . A 10 TYR CB . 25187 1 81 . 1 1 10 10 TYR CD1 C 13 133.498 0.000 . . . . . A 10 TYR CD1 . 25187 1 82 . 1 1 10 10 TYR CD2 C 13 133.498 0.000 . . . . . A 10 TYR CD2 . 25187 1 83 . 1 1 10 10 TYR CE1 C 13 118.205 0.000 . . . . . A 10 TYR CE1 . 25187 1 84 . 1 1 10 10 TYR CE2 C 13 118.205 0.000 . . . . . A 10 TYR CE2 . 25187 1 85 . 1 1 10 10 TYR N N 15 117.792 0.000 . . . . . A 10 TYR N . 25187 1 86 . 1 1 11 11 ARG H H 1 8.224 0.002 . . . . . A 11 ARG H . 25187 1 87 . 1 1 11 11 ARG HA H 1 4.420 0.003 . . . . . A 11 ARG HA . 25187 1 88 . 1 1 11 11 ARG HB2 H 1 1.800 0.003 . . . . . A 11 ARG HB2 . 25187 1 89 . 1 1 11 11 ARG HB3 H 1 1.716 0.003 . . . . . A 11 ARG HB3 . 25187 1 90 . 1 1 11 11 ARG HG2 H 1 1.605 0.003 . . . . . A 11 ARG HG2 . 25187 1 91 . 1 1 11 11 ARG HD2 H 1 3.184 0.002 . . . . . A 11 ARG HD2 . 25187 1 92 . 1 1 11 11 ARG HE H 1 7.168 0.012 . . . . . A 11 ARG HE . 25187 1 93 . 1 1 11 11 ARG CA C 13 58.669 0.000 . . . . . A 11 ARG CA . 25187 1 94 . 1 1 11 11 ARG N N 15 122.112 0.000 . . . . . A 11 ARG N . 25187 1 95 . 1 1 12 12 ABA CA C 13 55.207 0.000 . . . . . A 12 ABA CA . 25187 1 96 . 1 1 12 12 ABA CB C 13 36.624 0.011 . . . . . A 12 ABA CB . 25187 1 97 . 1 1 12 12 ABA CG C 13 130.866 0.000 . . . . . A 12 ABA CG . 25187 1 98 . 1 1 12 12 ABA H H 1 8.196 0.002 . . . . . A 12 ABA H . 25187 1 99 . 1 1 12 12 ABA HA H 1 4.409 0.007 . . . . . A 12 ABA HA . 25187 1 100 . 1 1 12 12 ABA HB2 H 1 2.586 0.007 . . . . . A 12 ABA HB2 . 25187 1 101 . 1 1 12 12 ABA HB3 H 1 2.458 0.005 . . . . . A 12 ABA HB3 . 25187 1 102 . 1 1 12 12 ABA HG1 H 1 5.579 0.008 . . . . . A 12 ABA HG1 . 25187 1 103 . 1 1 12 12 ABA HG2 H 1 5.579 0.008 . . . . . A 12 ABA HG2 . 25187 1 104 . 1 1 12 12 ABA HG3 H 1 5.579 0.008 . . . . . A 12 ABA HG3 . 25187 1 105 . 1 1 12 12 ABA N N 15 122.041 0.000 . . . . . A 12 ABA N . 25187 1 106 . 1 1 13 13 ARG H H 1 8.046 0.002 . . . . . A 13 ARG H . 25187 1 107 . 1 1 13 13 ARG HA H 1 4.266 0.022 . . . . . A 13 ARG HA . 25187 1 108 . 1 1 13 13 ARG HB2 H 1 1.888 0.019 . . . . . A 13 ARG HB2 . 25187 1 109 . 1 1 13 13 ARG HB3 H 1 1.769 0.016 . . . . . A 13 ARG HB3 . 25187 1 110 . 1 1 13 13 ARG HG2 H 1 1.641 0.007 . . . . . A 13 ARG HG2 . 25187 1 111 . 1 1 13 13 ARG HD2 H 1 3.214 0.001 . . . . . A 13 ARG HD2 . 25187 1 112 . 1 1 13 13 ARG HE H 1 7.188 0.002 . . . . . A 13 ARG HE . 25187 1 113 . 1 1 13 13 ARG CA C 13 56.212 0.000 . . . . . A 13 ARG CA . 25187 1 114 . 1 1 13 13 ARG CB C 13 30.961 0.004 . . . . . A 13 ARG CB . 25187 1 115 . 1 1 13 13 ARG N N 15 123.472 0.000 . . . . . A 13 ARG N . 25187 1 stop_ save_