################################### # 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 20014 _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 $DSS _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 DQF-COSY' . . . 20014 1 2 NOESY . . . 20014 1 3 '2D 1H-1H TOCSY' . . . 20014 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 8.509 0.002 . . . . . . 1 G H . 20014 1 2 . 1 1 1 1 GLY HA2 H 1 4.485 0.004 . . . . . . 1 G HA1 . 20014 1 3 . 1 1 1 1 GLY HA3 H 1 3.816 0.002 . . . . . . 1 G HA2 . 20014 1 4 . 1 1 2 2 THR H H 1 7.757 0.002 . . . . . . 2 T H . 20014 1 5 . 1 1 2 2 THR HA H 1 4.753 0.004 . . . . . . 2 T HA . 20014 1 6 . 1 1 2 2 THR HB H 1 4.060 0.005 . . . . . . 2 T HB . 20014 1 7 . 1 1 2 2 THR HG21 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 8 . 1 1 2 2 THR HG22 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 9 . 1 1 2 2 THR HG23 H 1 1.190 0.002 . . . . . . 2 T QG2 . 20014 1 10 . 1 1 3 3 PRO HA H 1 4.270 0.004 . . . . . . 3 P HA . 20014 1 11 . 1 1 3 3 PRO HB2 H 1 2.276 0.004 . . . . . . 3 P HB1 . 20014 1 12 . 1 1 3 3 PRO HB3 H 1 1.882 0.008 . . . . . . 3 P HB2 . 20014 1 13 . 1 1 3 3 PRO HD2 H 1 3.925 0.004 . . . . . . 3 P HD1 . 20014 1 14 . 1 1 3 3 PRO HD3 H 1 3.699 0.001 . . . . . . 3 P HD2 . 20014 1 15 . 1 1 3 3 PRO HG2 H 1 2.149 0.005 . . . . . . 3 P HG1 . 20014 1 16 . 1 1 3 3 PRO HG3 H 1 1.906 0.005 . . . . . . 3 P HG2 . 20014 1 17 . 1 1 4 4 GLY H H 1 8.035 0.001 . . . . . . 4 G H . 20014 1 18 . 1 1 4 4 GLY HA2 H 1 3.471 0.001 . . . . . . 4 G HA1 . 20014 1 19 . 1 1 4 4 GLY HA3 H 1 3.662 0.001 . . . . . . 4 G HA2 . 20014 1 20 . 1 1 5 5 PHE H H 1 8.721 0.001 . . . . . . 5 F H . 20014 1 21 . 1 1 5 5 PHE HA H 1 4.833 0.001 . . . . . . 5 F HA . 20014 1 22 . 1 1 5 5 PHE HB2 H 1 2.741 0.001 . . . . . . 5 F HB1 . 20014 1 23 . 1 1 5 5 PHE HB3 H 1 3.401 0.015 . . . . . . 5 F HB2 . 20014 1 24 . 1 1 6 6 GLN H H 1 8.049 0.006 . . . . . . 6 Q H . 20014 1 25 . 1 1 6 6 GLN HA H 1 4.484 0.004 . . . . . . 6 Q HA . 20014 1 26 . 1 1 6 6 GLN HB2 H 1 1.780 0.005 . . . . . . 6 Q HB1 . 20014 1 27 . 1 1 6 6 GLN HB3 H 1 2.085 0.016 . . . . . . 6 Q HB2 . 20014 1 28 . 1 1 6 6 GLN HE21 H 1 7.816 0.003 . . . . . . 6 Q HE . 20014 1 29 . 1 1 6 6 GLN HE22 H 1 7.816 0.003 . . . . . . 6 Q HE . 20014 1 30 . 1 1 6 6 GLN HG2 H 1 2.293 0.004 . . . . . . 6 Q QG . 20014 1 31 . 1 1 6 6 GLN HG3 H 1 2.293 0.004 . . . . . . 6 Q QG . 20014 1 32 . 1 1 7 7 THR H H 1 7.828 0.005 . . . . . . 7 T H . 20014 1 33 . 1 1 7 7 THR HA H 1 4.938 0.002 . . . . . . 7 T HA . 20014 1 34 . 1 1 7 7 THR HB H 1 3.999 0.006 . . . . . . 7 T HB . 20014 1 35 . 1 1 7 7 THR HG21 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 36 . 1 1 7 7 THR HG22 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 37 . 1 1 7 7 THR HG23 H 1 1.012 0.003 . . . . . . 7 T QG2 . 20014 1 38 . 1 1 8 8 PRO HA H 1 4.735 0.001 . . . . . . 8 P HA . 20014 1 39 . 1 1 8 8 PRO HB2 H 1 2.260 0.003 . . . . . . 8 P HB1 . 20014 1 40 . 1 1 8 8 PRO HB3 H 1 1.950 0.004 . . . . . . 8 P HB2 . 20014 1 41 . 1 1 8 8 PRO HD2 H 1 3.904 0.005 . . . . . . 8 P HD1 . 20014 1 42 . 1 1 8 8 PRO HD3 H 1 3.801 0.004 . . . . . . 8 P HD2 . 20014 1 43 . 1 1 8 8 PRO HG2 H 1 2.108 0.001 . . . . . . 8 P HG1 . 20014 1 44 . 1 1 8 8 PRO HG3 H 1 1.870 0.005 . . . . . . 8 P HG2 . 20014 1 45 . 1 1 9 9 ASP H H 1 8.596 0.002 . . . . . . 9 D H . 20014 1 46 . 1 1 9 9 ASP HA H 1 4.862 0.001 . . . . . . 9 D HA . 20014 1 47 . 1 1 9 9 ASP HB2 H 1 3.044 0.017 . . . . . . 9 D HB1 . 20014 1 48 . 1 1 9 9 ASP HB3 H 1 3.498 0.011 . . . . . . 9 D HB2 . 20014 1 49 . 1 1 10 10 ALA H H 1 8.253 0.002 . . . . . . 10 A H . 20014 1 50 . 1 1 10 10 ALA HA H 1 4.114 0.008 . . . . . . 10 A HA . 20014 1 51 . 1 1 10 10 ALA HB1 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 52 . 1 1 10 10 ALA HB2 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 53 . 1 1 10 10 ALA HB3 H 1 1.419 0.003 . . . . . . 10 A QB . 20014 1 54 . 1 1 11 11 ARG H H 1 8.032 0.005 . . . . . . 11 R H . 20014 1 55 . 1 1 11 11 ARG HA H 1 4.629 0.001 . . . . . . 11 R HA . 20014 1 56 . 1 1 11 11 ARG HB2 H 1 1.765 0.004 . . . . . . 11 R HB1 . 20014 1 57 . 1 1 11 11 ARG HB3 H 1 1.952 0.004 . . . . . . 11 R HB2 . 20014 1 58 . 1 1 11 11 ARG HD2 H 1 3.246 0.002 . . . . . . 11 R QD . 20014 1 59 . 1 1 11 11 ARG HD3 H 1 3.246 0.002 . . . . . . 11 R QD . 20014 1 60 . 1 1 11 11 ARG HE H 1 7.372 0.005 . . . . . . 11 R HE . 20014 1 61 . 1 1 11 11 ARG HG2 H 1 1.620 0.008 . . . . . . 11 R QG . 20014 1 62 . 1 1 11 11 ARG HG3 H 1 1.620 0.008 . . . . . . 11 R QG . 20014 1 63 . 1 1 12 12 VAL H H 1 8.263 0.002 . . . . . . 12 V H . 20014 1 64 . 1 1 12 12 VAL HA H 1 4.742 0.003 . . . . . . 12 V HA . 20014 1 65 . 1 1 12 12 VAL HB H 1 2.192 0.012 . . . . . . 12 V HB . 20014 1 66 . 1 1 12 12 VAL HG11 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 67 . 1 1 12 12 VAL HG12 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 68 . 1 1 12 12 VAL HG13 H 1 0.831 0.003 . . . . . . 12 V QG1 . 20014 1 69 . 1 1 12 12 VAL HG21 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 70 . 1 1 12 12 VAL HG22 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 71 . 1 1 12 12 VAL HG23 H 1 0.520 0.001 . . . . . . 12 V QG2 . 20014 1 72 . 1 1 13 13 ILE H H 1 8.375 0.001 . . . . . . 13 I H . 20014 1 73 . 1 1 13 13 ILE HA H 1 3.469 0.003 . . . . . . 13 I HA . 20014 1 74 . 1 1 13 13 ILE HB H 1 1.782 0.003 . . . . . . 13 I HB . 20014 1 75 . 1 1 13 13 ILE HD11 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 76 . 1 1 13 13 ILE HD12 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 77 . 1 1 13 13 ILE HD13 H 1 0.760 0.012 . . . . . . 13 I QD1 . 20014 1 78 . 1 1 13 13 ILE HG12 H 1 1.469 0.004 . . . . . . 13 I HG11 . 20014 1 79 . 1 1 13 13 ILE HG13 H 1 1.202 0.001 . . . . . . 13 I HG12 . 20014 1 80 . 1 1 13 13 ILE HG21 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 81 . 1 1 13 13 ILE HG22 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 82 . 1 1 13 13 ILE HG23 H 1 0.737 0.004 . . . . . . 13 I QG2 . 20014 1 83 . 1 1 14 14 SER H H 1 8.011 0.011 . . . . . . 14 S H . 20014 1 84 . 1 1 14 14 SER HA H 1 5.215 0.001 . . . . . . 14 S HA . 20014 1 85 . 1 1 14 14 SER HB2 H 1 3.845 0.003 . . . . . . 14 S HB1 . 20014 1 86 . 1 1 14 14 SER HB3 H 1 3.752 0.002 . . . . . . 14 S HB2 . 20014 1 87 . 1 1 15 15 ARG H H 1 8.170 0.005 . . . . . . 15 R H . 20014 1 88 . 1 1 15 15 ARG HA H 1 4.699 0.001 . . . . . . 15 R HA . 20014 1 89 . 1 1 15 15 ARG HB2 H 1 1.713 0.002 . . . . . . 15 R QB . 20014 1 90 . 1 1 15 15 ARG HB3 H 1 1.713 0.002 . . . . . . 15 R QB . 20014 1 91 . 1 1 15 15 ARG HD2 H 1 3.060 0.008 . . . . . . 15 R QD . 20014 1 92 . 1 1 15 15 ARG HD3 H 1 3.060 0.008 . . . . . . 15 R QD . 20014 1 93 . 1 1 15 15 ARG HE H 1 7.088 0.001 . . . . . . 15 R HE . 20014 1 94 . 1 1 15 15 ARG HG2 H 1 1.395 0.004 . . . . . . 15 R QG . 20014 1 95 . 1 1 15 15 ARG HG3 H 1 1.395 0.004 . . . . . . 15 R QG . 20014 1 96 . 1 1 16 16 PHE H H 1 8.286 0.002 . . . . . . 16 F H . 20014 1 97 . 1 1 16 16 PHE HA H 1 4.629 0.005 . . . . . . 16 F HA . 20014 1 98 . 1 1 16 16 PHE HB2 H 1 3.095 0.012 . . . . . . 16 F HB1 . 20014 1 99 . 1 1 16 16 PHE HB3 H 1 2.852 0.002 . . . . . . 16 F HB2 . 20014 1 100 . 1 1 17 17 GLY H H 1 8.523 0.002 . . . . . . 17 G H . 20014 1 101 . 1 1 17 17 GLY HA2 H 1 3.730 0.001 . . . . . . 17 G HA1 . 20014 1 102 . 1 1 17 17 GLY HA3 H 1 3.883 0.001 . . . . . . 17 G HA2 . 20014 1 103 . 1 1 18 18 PHE H H 1 8.131 0.002 . . . . . . 18 F H . 20014 1 104 . 1 1 18 18 PHE HA H 1 4.629 0.001 . . . . . . 18 F HA . 20014 1 105 . 1 1 18 18 PHE HB2 H 1 3.213 0.001 . . . . . . 18 F HB1 . 20014 1 106 . 1 1 18 18 PHE HB3 H 1 3.013 0.011 . . . . . . 18 F HB2 . 20014 1 107 . 1 1 19 19 ASN H H 1 8.479 0.004 . . . . . . 19 N H . 20014 1 108 . 1 1 19 19 ASN HA H 1 4.695 0.005 . . . . . . 19 N HA . 20014 1 109 . 1 1 19 19 ASN HB2 H 1 2.779 0.005 . . . . . . 19 N HB1 . 20014 1 110 . 1 1 19 19 ASN HB3 H 1 2.845 0.005 . . . . . . 19 N HB2 . 20014 1 stop_ save_