################################### # 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_analog-II_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-II_cs_set_1 _Assigned_chem_shift_list.Entry_ID 5215 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5215 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 ACE H1 H 1 2.06 0.01 . 1 . . . . . . . . 5215 1 2 . 1 1 1 1 ACE H2 H 1 2.06 0.01 . 1 . . . . . . . . 5215 1 3 . 1 1 1 1 ACE H3 H 1 2.06 0.01 . 1 . . . . . . . . 5215 1 4 . 1 1 2 2 ARG H H 1 8.09 0.01 . 1 . . . . . . . . 5215 1 5 . 1 1 2 2 ARG HA H 1 4.13 0.01 . 1 . . . . . . . . 5215 1 6 . 1 1 2 2 ARG HB2 H 1 1.67 0.01 . 1 . . . . . . . . 5215 1 7 . 1 1 2 2 ARG HB3 H 1 1.67 0.01 . 1 . . . . . . . . 5215 1 8 . 1 1 2 2 ARG HG2 H 1 1.54 0.01 . 2 . . . . . . . . 5215 1 9 . 1 1 2 2 ARG HG3 H 1 1.58 0.01 . 2 . . . . . . . . 5215 1 10 . 1 1 2 2 ARG HD2 H 1 3.16 0.01 . 1 . . . . . . . . 5215 1 11 . 1 1 2 2 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5215 1 12 . 1 1 2 2 ARG HE H 1 7.11 0.01 . 1 . . . . . . . . 5215 1 13 . 1 1 3 3 HIS H H 1 8.29 0.01 . 1 . . . . . . . . 5215 1 14 . 1 1 3 3 HIS HA H 1 4.61 0.01 . 1 . . . . . . . . 5215 1 15 . 1 1 3 3 HIS HB2 H 1 3.07 0.01 . 2 . . . . . . . . 5215 1 16 . 1 1 3 3 HIS HB3 H 1 3.13 0.01 . 2 . . . . . . . . 5215 1 17 . 1 1 3 3 HIS HD2 H 1 7.05 0.01 . 1 . . . . . . . . 5215 1 18 . 1 1 3 3 HIS HE1 H 1 8.36 0.01 . 1 . . . . . . . . 5215 1 19 . 1 1 4 4 TYR H H 1 7.82 0.01 . 1 . . . . . . . . 5215 1 20 . 1 1 4 4 TYR HA H 1 4.56 0.01 . 1 . . . . . . . . 5215 1 21 . 1 1 4 4 TYR HB2 H 1 2.89 0.01 . 2 . . . . . . . . 5215 1 22 . 1 1 4 4 TYR HB3 H 1 3.12 0.01 . 2 . . . . . . . . 5215 1 23 . 1 1 4 4 TYR HD1 H 1 7.11 0.01 . 1 . . . . . . . . 5215 1 24 . 1 1 4 4 TYR HD2 H 1 7.11 0.01 . 1 . . . . . . . . 5215 1 25 . 1 1 4 4 TYR HE1 H 1 6.82 0.01 . 1 . . . . . . . . 5215 1 26 . 1 1 4 4 TYR HE2 H 1 6.82 0.01 . 1 . . . . . . . . 5215 1 27 . 1 1 5 5 LYS H H 1 8.20 0.01 . 1 . . . . . . . . 5215 1 28 . 1 1 5 5 LYS HA H 1 4.09 0.01 . 1 . . . . . . . . 5215 1 29 . 1 1 5 5 LYS HB2 H 1 1.72 0.01 . 2 . . . . . . . . 5215 1 30 . 1 1 5 5 LYS HB3 H 1 1.96 0.01 . 2 . . . . . . . . 5215 1 31 . 1 1 5 5 LYS HG2 H 1 1.35 0.01 . 2 . . . . . . . . 5215 1 32 . 1 1 5 5 LYS HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5215 1 33 . 1 1 5 5 LYS HD2 H 1 1.54 0.01 . 1 . . . . . . . . 5215 1 34 . 1 1 5 5 LYS HD3 H 1 1.54 0.01 . 1 . . . . . . . . 5215 1 35 . 1 1 5 5 LYS HE2 H 1 3.02 0.01 . 2 . . . . . . . . 5215 1 36 . 1 1 5 5 LYS HE3 H 1 3.42 0.01 . 2 . . . . . . . . 5215 1 37 . 1 1 5 5 LYS HZ1 H 1 7.49 0.01 . 1 . . . . . . . . 5215 1 38 . 1 1 5 5 LYS HZ2 H 1 7.49 0.01 . 1 . . . . . . . . 5215 1 39 . 1 1 5 5 LYS HZ3 H 1 7.49 0.01 . 1 . . . . . . . . 5215 1 40 . 1 1 6 6 ASN H H 1 7.93 0.01 . 1 . . . . . . . . 5215 1 41 . 1 1 6 6 ASN HA H 1 4.52 0.01 . 1 . . . . . . . . 5215 1 42 . 1 1 6 6 ASN HB2 H 1 2.95 0.01 . 2 . . . . . . . . 5215 1 43 . 1 1 6 6 ASN HB3 H 1 3.01 0.01 . 2 . . . . . . . . 5215 1 44 . 1 1 6 6 ASN HD21 H 1 6.67 0.01 . 2 . . . . . . . . 5215 1 45 . 1 1 6 6 ASN HD22 H 1 7.57 0.01 . 2 . . . . . . . . 5215 1 46 . 1 1 7 7 LEU H H 1 7.95 0.01 . 1 . . . . . . . . 5215 1 47 . 1 1 7 7 LEU HA H 1 4.12 0.01 . 1 . . . . . . . . 5215 1 48 . 1 1 7 7 LEU HB2 H 1 1.76 0.01 . 1 . . . . . . . . 5215 1 49 . 1 1 7 7 LEU HB3 H 1 1.76 0.01 . 1 . . . . . . . . 5215 1 50 . 1 1 7 7 LEU HG H 1 1.67 0.01 . 1 . . . . . . . . 5215 1 51 . 1 1 7 7 LEU HD11 H 1 0.89 0.01 . 2 . . . . . . . . 5215 1 52 . 1 1 7 7 LEU HD12 H 1 0.89 0.01 . 2 . . . . . . . . 5215 1 53 . 1 1 7 7 LEU HD13 H 1 0.89 0.01 . 2 . . . . . . . . 5215 1 54 . 1 1 7 7 LEU HD21 H 1 0.94 0.01 . 2 . . . . . . . . 5215 1 55 . 1 1 7 7 LEU HD22 H 1 0.94 0.01 . 2 . . . . . . . . 5215 1 56 . 1 1 7 7 LEU HD23 H 1 0.94 0.01 . 2 . . . . . . . . 5215 1 57 . 1 1 8 8 ILE H H 1 7.81 0.01 . 1 . . . . . . . . 5215 1 58 . 1 1 8 8 ILE HA H 1 3.89 0.01 . 1 . . . . . . . . 5215 1 59 . 1 1 8 8 ILE HB H 1 1.94 0.01 . 1 . . . . . . . . 5215 1 60 . 1 1 8 8 ILE HG21 H 1 0.90 0.01 . 1 . . . . . . . . 5215 1 61 . 1 1 8 8 ILE HG22 H 1 0.90 0.01 . 1 . . . . . . . . 5215 1 62 . 1 1 8 8 ILE HG23 H 1 0.90 0.01 . 1 . . . . . . . . 5215 1 63 . 1 1 8 8 ILE HG12 H 1 1.20 0.01 . 2 . . . . . . . . 5215 1 64 . 1 1 8 8 ILE HG13 H 1 1.53 0.01 . 2 . . . . . . . . 5215 1 65 . 1 1 8 8 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . 5215 1 66 . 1 1 8 8 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . 5215 1 67 . 1 1 8 8 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . 5215 1 68 . 1 1 9 9 GLU H H 1 7.99 0.01 . 1 . . . . . . . . 5215 1 69 . 1 1 9 9 GLU HA H 1 4.11 0.01 . 1 . . . . . . . . 5215 1 70 . 1 1 9 9 GLU HB2 H 1 2.18 0.01 . 2 . . . . . . . . 5215 1 71 . 1 1 9 9 GLU HB3 H 1 2.24 0.01 . 2 . . . . . . . . 5215 1 72 . 1 1 9 9 GLU HG2 H 1 2.48 0.01 . 1 . . . . . . . . 5215 1 73 . 1 1 9 9 GLU HG3 H 1 2.48 0.01 . 1 . . . . . . . . 5215 1 74 . 1 1 10 10 ARG H H 1 7.81 0.01 . 1 . . . . . . . . 5215 1 75 . 1 1 10 10 ARG HA H 1 3.81 0.01 . 1 . . . . . . . . 5215 1 76 . 1 1 10 10 ARG HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5215 1 77 . 1 1 10 10 ARG HB3 H 1 1.94 0.01 . 2 . . . . . . . . 5215 1 78 . 1 1 10 10 ARG HG2 H 1 1.59 0.01 . 1 . . . . . . . . 5215 1 79 . 1 1 10 10 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 5215 1 80 . 1 1 10 10 ARG HD2 H 1 3.11 0.01 . 1 . . . . . . . . 5215 1 81 . 1 1 10 10 ARG HD3 H 1 3.11 0.01 . 1 . . . . . . . . 5215 1 82 . 1 1 10 10 ARG HE H 1 7.21 0.01 . 1 . . . . . . . . 5215 1 83 . 1 1 11 11 GLN H H 1 8.07 0.01 . 1 . . . . . . . . 5215 1 84 . 1 1 11 11 GLN HA H 1 4.13 0.01 . 1 . . . . . . . . 5215 1 85 . 1 1 11 11 GLN HB2 H 1 2.13 0.01 . 1 . . . . . . . . 5215 1 86 . 1 1 11 11 GLN HB3 H 1 2.13 0.01 . 1 . . . . . . . . 5215 1 87 . 1 1 11 11 GLN HG2 H 1 2.39 0.01 . 2 . . . . . . . . 5215 1 88 . 1 1 11 11 GLN HG3 H 1 2.44 0.01 . 2 . . . . . . . . 5215 1 89 . 1 1 11 11 GLN HE21 H 1 6.58 0.01 . 2 . . . . . . . . 5215 1 90 . 1 1 11 11 GLN HE22 H 1 7.13 0.01 . 2 . . . . . . . . 5215 1 91 . 1 1 12 12 ARG H H 1 8.02 0.01 . 1 . . . . . . . . 5215 1 92 . 1 1 12 12 ARG HA H 1 4.14 0.01 . 1 . . . . . . . . 5215 1 93 . 1 1 12 12 ARG HB2 H 1 1.62 0.01 . 2 . . . . . . . . 5215 1 94 . 1 1 12 12 ARG HB3 H 1 1.68 0.01 . 2 . . . . . . . . 5215 1 95 . 1 1 12 12 ARG HG2 H 1 1.40 0.01 . 2 . . . . . . . . 5215 1 96 . 1 1 12 12 ARG HG3 H 1 1.45 0.01 . 2 . . . . . . . . 5215 1 97 . 1 1 12 12 ARG HD2 H 1 3.06 0.01 . 1 . . . . . . . . 5215 1 98 . 1 1 12 12 ARG HD3 H 1 3.06 0.01 . 1 . . . . . . . . 5215 1 99 . 1 1 12 12 ARG HE H 1 7.07 0.01 . 1 . . . . . . . . 5215 1 100 . 1 1 13 13 TYR H H 1 7.89 0.01 . 1 . . . . . . . . 5215 1 101 . 1 1 13 13 TYR HA H 1 4.62 0.01 . 1 . . . . . . . . 5215 1 102 . 1 1 13 13 TYR HB2 H 1 2.92 0.01 . 2 . . . . . . . . 5215 1 103 . 1 1 13 13 TYR HB3 H 1 3.25 0.01 . 2 . . . . . . . . 5215 1 104 . 1 1 13 13 TYR HD1 H 1 7.21 0.01 . 1 . . . . . . . . 5215 1 105 . 1 1 13 13 TYR HD2 H 1 7.21 0.01 . 1 . . . . . . . . 5215 1 106 . 1 1 13 13 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 5215 1 107 . 1 1 13 13 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 5215 1 stop_ save_