################################### # 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 36451 _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 $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-1H TOCSY' 1 $VR18 isotropic 36451 1 2 '2D trNOESY' 1 $VR18 isotropic 36451 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 2 2 ALA H H 1 8.642 0.020 . 1 . . . . A 2 ALA H . 36451 1 2 . 1 . 1 2 2 ALA HA H 1 4.385 0.003 . 1 . . . . A 2 ALA HA . 36451 1 3 . 1 . 1 2 2 ALA HB1 H 1 1.394 0.015 . 1 . . . . A 2 ALA HB1 . 36451 1 4 . 1 . 1 2 2 ALA HB2 H 1 1.394 0.015 . 1 . . . . A 2 ALA HB2 . 36451 1 5 . 1 . 1 2 2 ALA HB3 H 1 1.394 0.015 . 1 . . . . A 2 ALA HB3 . 36451 1 6 . 1 . 1 3 3 ARG H H 1 8.477 0.028 . 1 . . . . A 3 ARG H . 36451 1 7 . 1 . 1 3 3 ARG HA H 1 4.256 0.003 . 1 . . . . A 3 ARG HA . 36451 1 8 . 1 . 1 3 3 ARG HB2 H 1 1.720 0.006 . 2 . . . . A 3 ARG HB2 . 36451 1 9 . 1 . 1 3 3 ARG HB3 H 1 1.720 0.006 . 2 . . . . A 3 ARG HB3 . 36451 1 10 . 1 . 1 3 3 ARG HG2 H 1 1.614 0.018 . 2 . . . . A 3 ARG HG2 . 36451 1 11 . 1 . 1 3 3 ARG HG3 H 1 1.614 0.018 . 2 . . . . A 3 ARG HG3 . 36451 1 12 . 1 . 1 4 4 GLY H H 1 8.424 0.019 . 1 . . . . A 4 GLY H . 36451 1 13 . 1 . 1 4 4 GLY HA2 H 1 3.896 0.001 . 2 . . . . A 4 GLY HA2 . 36451 1 14 . 1 . 1 4 4 GLY HA3 H 1 3.896 0.001 . 2 . . . . A 4 GLY HA3 . 36451 1 15 . 1 . 1 5 5 TRP H H 1 8.069 0.011 . 1 . . . . A 5 TRP H . 36451 1 16 . 1 . 1 5 5 TRP HA H 1 4.646 0.002 . 1 . . . . A 5 TRP HA . 36451 1 17 . 1 . 1 5 5 TRP HB2 H 1 3.337 0.000 . 1 . . . . A 5 TRP HB2 . 36451 1 18 . 1 . 1 5 5 TRP HB3 H 1 3.251 0.002 . 1 . . . . A 5 TRP HB3 . 36451 1 19 . 1 . 1 5 5 TRP HD1 H 1 7.247 0.002 . 1 . . . . A 5 TRP HD1 . 36451 1 20 . 1 . 1 5 5 TRP HE3 H 1 7.613 0.007 . 1 . . . . A 5 TRP HE3 . 36451 1 21 . 1 . 1 5 5 TRP HZ2 H 1 7.499 0.004 . 1 . . . . A 5 TRP HZ2 . 36451 1 22 . 1 . 1 5 5 TRP HZ3 H 1 6.952 0.014 . 1 . . . . A 5 TRP HZ3 . 36451 1 23 . 1 . 1 5 5 TRP HH2 H 1 7.166 0.001 . 1 . . . . A 5 TRP HH2 . 36451 1 24 . 1 . 1 6 6 GLY H H 1 8.303 0.020 . 1 . . . . A 6 GLY H . 36451 1 25 . 1 . 1 6 6 GLY HA2 H 1 3.810 0.000 . 2 . . . . A 6 GLY HA2 . 36451 1 26 . 1 . 1 6 6 GLY HA3 H 1 3.810 0.000 . 2 . . . . A 6 GLY HA3 . 36451 1 27 . 1 . 1 7 7 ARG H H 1 8.066 0.015 . 1 . . . . A 7 ARG H . 36451 1 28 . 1 . 1 7 7 ARG HA H 1 4.256 0.002 . 1 . . . . A 7 ARG HA . 36451 1 29 . 1 . 1 7 7 ARG HB2 H 1 1.807 0.004 . 1 . . . . A 7 ARG HB2 . 36451 1 30 . 1 . 1 7 7 ARG HB3 H 1 1.703 0.003 . 1 . . . . A 7 ARG HB3 . 36451 1 31 . 1 . 1 7 7 ARG HG2 H 1 1.580 0.003 . 2 . . . . A 7 ARG HG2 . 36451 1 32 . 1 . 1 7 7 ARG HG3 H 1 1.580 0.003 . 2 . . . . A 7 ARG HG3 . 36451 1 33 . 1 . 1 8 8 LYS H H 1 8.414 0.021 . 1 . . . . A 8 LYS H . 36451 1 34 . 1 . 1 8 8 LYS HA H 1 4.321 0.002 . 1 . . . . A 8 LYS HA . 36451 1 35 . 1 . 1 8 8 LYS HB2 H 1 1.807 0.004 . 1 . . . . A 8 LYS HB2 . 36451 1 36 . 1 . 1 8 8 LYS HB3 H 1 1.728 0.011 . 1 . . . . A 8 LYS HB3 . 36451 1 37 . 1 . 1 8 8 LYS HG2 H 1 1.427 0.003 . 2 . . . . A 8 LYS HG2 . 36451 1 38 . 1 . 1 8 8 LYS HG3 H 1 1.427 0.003 . 2 . . . . A 8 LYS HG3 . 36451 1 39 . 1 . 1 8 8 LYS HD2 H 1 1.659 0.006 . 2 . . . . A 8 LYS HD2 . 36451 1 40 . 1 . 1 8 8 LYS HD3 H 1 1.659 0.006 . 2 . . . . A 8 LYS HD3 . 36451 1 41 . 1 . 1 9 9 CYS H H 1 8.342 0.024 . 1 . . . . A 9 CYS H . 36451 1 42 . 1 . 1 9 9 CYS HA H 1 4.731 0.000 . 1 . . . . A 9 CYS HA . 36451 1 43 . 1 . 1 9 9 CYS HB2 H 1 2.873 0.002 . 2 . . . . A 9 CYS HB2 . 36451 1 44 . 1 . 1 9 9 CYS HB3 H 1 2.873 0.002 . 2 . . . . A 9 CYS HB3 . 36451 1 45 . 1 . 1 10 10 PRO HA H 1 4.344 0.002 . 1 . . . . A 10 PRO HA . 36451 1 46 . 1 . 1 10 10 PRO HB2 H 1 2.179 0.007 . 1 . . . . A 10 PRO HB2 . 36451 1 47 . 1 . 1 10 10 PRO HG2 H 1 1.753 0.004 . 2 . . . . A 10 PRO HG2 . 36451 1 48 . 1 . 1 10 10 PRO HG3 H 1 1.753 0.004 . 2 . . . . A 10 PRO HG3 . 36451 1 49 . 1 . 1 11 11 LEU H H 1 8.129 0.027 . 1 . . . . A 11 LEU H . 36451 1 50 . 1 . 1 11 11 LEU HA H 1 4.242 0.002 . 1 . . . . A 11 LEU HA . 36451 1 51 . 1 . 1 11 11 LEU HB2 H 1 1.513 0.009 . 2 . . . . A 11 LEU HB2 . 36451 1 52 . 1 . 1 11 11 LEU HB3 H 1 1.513 0.009 . 2 . . . . A 11 LEU HB3 . 36451 1 53 . 1 . 1 11 11 LEU HG H 1 1.417 0.004 . 1 . . . . A 11 LEU HG . 36451 1 54 . 1 . 1 11 11 LEU HD11 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD11 . 36451 1 55 . 1 . 1 11 11 LEU HD12 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD12 . 36451 1 56 . 1 . 1 11 11 LEU HD13 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD13 . 36451 1 57 . 1 . 1 11 11 LEU HD21 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD21 . 36451 1 58 . 1 . 1 11 11 LEU HD22 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD22 . 36451 1 59 . 1 . 1 11 11 LEU HD23 H 1 0.888 0.005 . 2 . . . . A 11 LEU HD23 . 36451 1 60 . 1 . 1 12 12 PHE H H 1 8.122 0.021 . 1 . . . . A 12 PHE H . 36451 1 61 . 1 . 1 12 12 PHE HA H 1 4.627 0.005 . 1 . . . . A 12 PHE HA . 36451 1 62 . 1 . 1 12 12 PHE HB2 H 1 3.156 0.001 . 1 . . . . A 12 PHE HB2 . 36451 1 63 . 1 . 1 12 12 PHE HB3 H 1 3.026 0.003 . 1 . . . . A 12 PHE HB3 . 36451 1 64 . 1 . 1 12 12 PHE HD1 H 1 7.253 0.002 . 1 . . . . A 12 PHE HD1 . 36451 1 65 . 1 . 1 12 12 PHE HD2 H 1 7.253 0.002 . 1 . . . . A 12 PHE HD2 . 36451 1 66 . 1 . 1 12 12 PHE HE1 H 1 7.348 0.003 . 1 . . . . A 12 PHE HE1 . 36451 1 67 . 1 . 1 12 12 PHE HE2 H 1 7.348 0.003 . 1 . . . . A 12 PHE HE2 . 36451 1 68 . 1 . 1 12 12 PHE HZ H 1 7.303 0.002 . 1 . . . . A 12 PHE HZ . 36451 1 69 . 1 . 1 13 13 GLY H H 1 8.319 0.023 . 1 . . . . A 13 GLY H . 36451 1 70 . 1 . 1 13 13 GLY HA2 H 1 3.891 0.000 . 2 . . . . A 13 GLY HA2 . 36451 1 71 . 1 . 1 13 13 GLY HA3 H 1 3.891 0.000 . 2 . . . . A 13 GLY HA3 . 36451 1 72 . 1 . 1 14 14 LYS H H 1 8.192 0.015 . 1 . . . . A 14 LYS H . 36451 1 73 . 1 . 1 14 14 LYS HA H 1 4.300 0.002 . 1 . . . . A 14 LYS HA . 36451 1 74 . 1 . 1 14 14 LYS HB2 H 1 1.833 0.005 . 1 . . . . A 14 LYS HB2 . 36451 1 75 . 1 . 1 14 14 LYS HB3 H 1 1.738 0.004 . 1 . . . . A 14 LYS HB3 . 36451 1 76 . 1 . 1 14 14 LYS HG2 H 1 1.441 0.010 . 2 . . . . A 14 LYS HG2 . 36451 1 77 . 1 . 1 14 14 LYS HG3 H 1 1.441 0.010 . 2 . . . . A 14 LYS HG3 . 36451 1 78 . 1 . 1 15 15 ASN H H 1 8.479 0.016 . 1 . . . . A 15 ASN H . 36451 1 79 . 1 . 1 15 15 ASN HA H 1 4.671 0.000 . 1 . . . . A 15 ASN HA . 36451 1 80 . 1 . 1 15 15 ASN HB2 H 1 2.838 0.000 . 1 . . . . A 15 ASN HB2 . 36451 1 81 . 1 . 1 15 15 ASN HB3 H 1 2.763 0.005 . 1 . . . . A 15 ASN HB3 . 36451 1 82 . 1 . 1 16 16 LYS H H 1 8.284 0.019 . 1 . . . . A 16 LYS H . 36451 1 83 . 1 . 1 16 16 LYS HA H 1 4.335 0.002 . 1 . . . . A 16 LYS HA . 36451 1 84 . 1 . 1 16 16 LYS HB2 H 1 1.886 0.013 . 1 . . . . A 16 LYS HB2 . 36451 1 85 . 1 . 1 16 16 LYS HB3 H 1 1.768 0.008 . 1 . . . . A 16 LYS HB3 . 36451 1 86 . 1 . 1 16 16 LYS HG2 H 1 1.441 0.010 . 2 . . . . A 16 LYS HG2 . 36451 1 87 . 1 . 1 16 16 LYS HG3 H 1 1.441 0.010 . 2 . . . . A 16 LYS HG3 . 36451 1 88 . 1 . 1 16 16 LYS HD2 H 1 1.691 0.008 . 2 . . . . A 16 LYS HD2 . 36451 1 89 . 1 . 1 16 16 LYS HD3 H 1 1.691 0.008 . 2 . . . . A 16 LYS HD3 . 36451 1 90 . 1 . 1 17 17 SER H H 1 8.375 0.020 . 1 . . . . A 17 SER H . 36451 1 91 . 1 . 1 17 17 SER HA H 1 4.423 0.002 . 1 . . . . A 17 SER HA . 36451 1 92 . 1 . 1 17 17 SER HB2 H 1 3.882 0.002 . 2 . . . . A 17 SER HB2 . 36451 1 93 . 1 . 1 17 17 SER HB3 H 1 3.882 0.002 . 2 . . . . A 17 SER HB3 . 36451 1 94 . 1 . 1 18 18 ARG H H 1 7.987 0.008 . 1 . . . . A 18 ARG H . 36451 1 95 . 1 . 1 18 18 ARG HA H 1 4.172 0.004 . 1 . . . . A 18 ARG HA . 36451 1 96 . 1 . 1 18 18 ARG HB2 H 1 1.860 0.004 . 1 . . . . A 18 ARG HB2 . 36451 1 stop_ save_