################################### # 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-III_cs_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode analog-III_cs_set_1 _Assigned_chem_shift_list.Entry_ID 5216 _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 . 5216 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 2.08 0.01 . 1 . . . . . . . . 5216 1 2 . 1 1 1 1 ACE H2 H 1 2.08 0.01 . 1 . . . . . . . . 5216 1 3 . 1 1 1 1 ACE H3 H 1 2.08 0.01 . 1 . . . . . . . . 5216 1 4 . 1 1 2 2 ALA H H 1 8.12 0.01 . 1 . . . . . . . . 5216 1 5 . 1 1 2 2 ALA HA H 1 4.22 0.01 . 1 . . . . . . . . 5216 1 6 . 1 1 2 2 ALA HB1 H 1 1.39 0.01 . 1 . . . . . . . . 5216 1 7 . 1 1 2 2 ALA HB2 H 1 1.39 0.01 . 1 . . . . . . . . 5216 1 8 . 1 1 2 2 ALA HB3 H 1 1.39 0.01 . 1 . . . . . . . . 5216 1 9 . 1 1 3 3 ARG H H 1 8.18 0.01 . 1 . . . . . . . . 5216 1 10 . 1 1 3 3 ARG HA H 1 4.16 0.01 . 1 . . . . . . . . 5216 1 11 . 1 1 3 3 ARG HB2 H 1 1.73 0.01 . 1 . . . . . . . . 5216 1 12 . 1 1 3 3 ARG HB3 H 1 1.73 0.01 . 1 . . . . . . . . 5216 1 13 . 1 1 3 3 ARG HG2 H 1 1.57 0.01 . 1 . . . . . . . . 5216 1 14 . 1 1 3 3 ARG HG3 H 1 1.57 0.01 . 1 . . . . . . . . 5216 1 15 . 1 1 3 3 ARG HD2 H 1 3.17 0.01 . 1 . . . . . . . . 5216 1 16 . 1 1 3 3 ARG HD3 H 1 3.17 0.01 . 1 . . . . . . . . 5216 1 17 . 1 1 3 3 ARG HE H 1 7.15 0.01 . 1 . . . . . . . . 5216 1 18 . 1 1 4 4 HIS H H 1 8.04 0.01 . 1 . . . . . . . . 5216 1 19 . 1 1 4 4 HIS HA H 1 4.56 0.01 . 1 . . . . . . . . 5216 1 20 . 1 1 4 4 HIS HB2 H 1 3.14 0.01 . 1 . . . . . . . . 5216 1 21 . 1 1 4 4 HIS HB3 H 1 3.14 0.01 . 1 . . . . . . . . 5216 1 22 . 1 1 4 4 HIS HD2 H 1 7.00 0.01 . 1 . . . . . . . . 5216 1 23 . 1 1 4 4 HIS HE1 H 1 8.31 0.01 . 1 . . . . . . . . 5216 1 24 . 1 1 5 5 TYR H H 1 7.89 0.01 . 1 . . . . . . . . 5216 1 25 . 1 1 5 5 TYR HA H 1 4.46 0.01 . 1 . . . . . . . . 5216 1 26 . 1 1 5 5 TYR HB2 H 1 2.94 0.01 . 2 . . . . . . . . 5216 1 27 . 1 1 5 5 TYR HB3 H 1 3.11 0.01 . 2 . . . . . . . . 5216 1 28 . 1 1 5 5 TYR HD1 H 1 7.10 0.01 . 1 . . . . . . . . 5216 1 29 . 1 1 5 5 TYR HD2 H 1 7.10 0.01 . 1 . . . . . . . . 5216 1 30 . 1 1 5 5 TYR HE1 H 1 6.80 0.01 . 1 . . . . . . . . 5216 1 31 . 1 1 5 5 TYR HE2 H 1 6.80 0.01 . 1 . . . . . . . . 5216 1 32 . 1 1 6 6 LYS H H 1 8.21 0.01 . 1 . . . . . . . . 5216 1 33 . 1 1 6 6 LYS HA H 1 4.03 0.01 . 1 . . . . . . . . 5216 1 34 . 1 1 6 6 LYS HB2 H 1 1.74 0.01 . 2 . . . . . . . . 5216 1 35 . 1 1 6 6 LYS HB3 H 1 2.00 0.01 . 2 . . . . . . . . 5216 1 36 . 1 1 6 6 LYS HG2 H 1 1.37 0.01 . 2 . . . . . . . . 5216 1 37 . 1 1 6 6 LYS HG3 H 1 1.41 0.01 . 2 . . . . . . . . 5216 1 38 . 1 1 6 6 LYS HD2 H 1 1.49 0.01 . 2 . . . . . . . . 5216 1 39 . 1 1 6 6 LYS HD3 H 1 1.53 0.01 . 2 . . . . . . . . 5216 1 40 . 1 1 6 6 LYS HE2 H 1 2.98 0.01 . 2 . . . . . . . . 5216 1 41 . 1 1 6 6 LYS HE3 H 1 3.39 0.01 . 2 . . . . . . . . 5216 1 42 . 1 1 6 6 LYS HZ1 H 1 7.43 0.01 . 1 . . . . . . . . 5216 1 43 . 1 1 6 6 LYS HZ2 H 1 7.43 0.01 . 1 . . . . . . . . 5216 1 44 . 1 1 6 6 LYS HZ3 H 1 7.43 0.01 . 1 . . . . . . . . 5216 1 45 . 1 1 7 7 ASN H H 1 7.93 0.01 . 1 . . . . . . . . 5216 1 46 . 1 1 7 7 ASN HA H 1 4.48 0.01 . 1 . . . . . . . . 5216 1 47 . 1 1 7 7 ASN HB2 H 1 2.94 0.01 . 1 . . . . . . . . 5216 1 48 . 1 1 7 7 ASN HB3 H 1 2.94 0.01 . 1 . . . . . . . . 5216 1 49 . 1 1 7 7 ASN HD21 H 1 6.72 0.01 . 2 . . . . . . . . 5216 1 50 . 1 1 7 7 ASN HD22 H 1 7.59 0.01 . 2 . . . . . . . . 5216 1 51 . 1 1 8 8 LEU H H 1 7.92 0.01 . 1 . . . . . . . . 5216 1 52 . 1 1 8 8 LEU HA H 1 4.09 0.01 . 1 . . . . . . . . 5216 1 53 . 1 1 8 8 LEU HB2 H 1 1.77 0.01 . 1 . . . . . . . . 5216 1 54 . 1 1 8 8 LEU HB3 H 1 1.77 0.01 . 1 . . . . . . . . 5216 1 55 . 1 1 8 8 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . 5216 1 56 . 1 1 8 8 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . 5216 1 57 . 1 1 8 8 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . 5216 1 58 . 1 1 8 8 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . 5216 1 59 . 1 1 8 8 LEU HD21 H 1 0.91 0.01 . 2 . . . . . . . . 5216 1 60 . 1 1 8 8 LEU HD22 H 1 0.91 0.01 . 2 . . . . . . . . 5216 1 61 . 1 1 8 8 LEU HD23 H 1 0.91 0.01 . 2 . . . . . . . . 5216 1 62 . 1 1 9 9 ILE H H 1 7.90 0.01 . 1 . . . . . . . . 5216 1 63 . 1 1 9 9 ILE HA H 1 3.87 0.01 . 1 . . . . . . . . 5216 1 64 . 1 1 9 9 ILE HB H 1 1.94 0.01 . 1 . . . . . . . . 5216 1 65 . 1 1 9 9 ILE HG21 H 1 0.88 0.01 . 1 . . . . . . . . 5216 1 66 . 1 1 9 9 ILE HG22 H 1 0.88 0.01 . 1 . . . . . . . . 5216 1 67 . 1 1 9 9 ILE HG23 H 1 0.88 0.01 . 1 . . . . . . . . 5216 1 68 . 1 1 9 9 ILE HG12 H 1 1.19 0.01 . 2 . . . . . . . . 5216 1 69 . 1 1 9 9 ILE HG13 H 1 1.51 0.01 . 2 . . . . . . . . 5216 1 70 . 1 1 9 9 ILE HD11 H 1 0.81 0.01 . 1 . . . . . . . . 5216 1 71 . 1 1 9 9 ILE HD12 H 1 0.81 0.01 . 1 . . . . . . . . 5216 1 72 . 1 1 9 9 ILE HD13 H 1 0.81 0.01 . 1 . . . . . . . . 5216 1 73 . 1 1 10 10 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5216 1 74 . 1 1 10 10 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 5216 1 75 . 1 1 10 10 GLU HB2 H 1 2.20 0.01 . 1 . . . . . . . . 5216 1 76 . 1 1 10 10 GLU HB3 H 1 2.20 0.01 . 1 . . . . . . . . 5216 1 77 . 1 1 10 10 GLU HG2 H 1 2.47 0.01 . 1 . . . . . . . . 5216 1 78 . 1 1 10 10 GLU HG3 H 1 2.47 0.01 . 1 . . . . . . . . 5216 1 79 . 1 1 11 11 ARG H H 1 7.87 0.01 . 1 . . . . . . . . 5216 1 80 . 1 1 11 11 ARG HA H 1 3.92 0.01 . 1 . . . . . . . . 5216 1 81 . 1 1 11 11 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . 5216 1 82 . 1 1 11 11 ARG HB3 H 1 1.94 0.01 . 2 . . . . . . . . 5216 1 83 . 1 1 11 11 ARG HG2 H 1 1.64 0.01 . 1 . . . . . . . . 5216 1 84 . 1 1 11 11 ARG HG3 H 1 1.64 0.01 . 1 . . . . . . . . 5216 1 85 . 1 1 11 11 ARG HD2 H 1 3.14 0.01 . 1 . . . . . . . . 5216 1 86 . 1 1 11 11 ARG HD3 H 1 3.14 0.01 . 1 . . . . . . . . 5216 1 87 . 1 1 11 11 ARG HE H 1 7.22 0.01 . 1 . . . . . . . . 5216 1 88 . 1 1 12 12 GLN H H 1 8.05 0.01 . 1 . . . . . . . . 5216 1 89 . 1 1 12 12 GLN HA H 1 4.14 0.01 . 1 . . . . . . . . 5216 1 90 . 1 1 12 12 GLN HB2 H 1 2.13 0.01 . 1 . . . . . . . . 5216 1 91 . 1 1 12 12 GLN HB3 H 1 2.13 0.01 . 1 . . . . . . . . 5216 1 92 . 1 1 12 12 GLN HG2 H 1 2.39 0.01 . 2 . . . . . . . . 5216 1 93 . 1 1 12 12 GLN HG3 H 1 2.46 0.01 . 2 . . . . . . . . 5216 1 94 . 1 1 12 12 GLN HE21 H 1 6.60 0.01 . 2 . . . . . . . . 5216 1 95 . 1 1 12 12 GLN HE22 H 1 7.15 0.01 . 2 . . . . . . . . 5216 1 96 . 1 1 13 13 ARG H H 1 7.99 0.01 . 1 . . . . . . . . 5216 1 97 . 1 1 13 13 ARG HA H 1 4.15 0.01 . 1 . . . . . . . . 5216 1 98 . 1 1 13 13 ARG HB2 H 1 1.63 0.01 . 2 . . . . . . . . 5216 1 99 . 1 1 13 13 ARG HB3 H 1 1.67 0.01 . 2 . . . . . . . . 5216 1 100 . 1 1 13 13 ARG HG2 H 1 1.41 0.01 . 2 . . . . . . . . 5216 1 101 . 1 1 13 13 ARG HG3 H 1 1.46 0.01 . 2 . . . . . . . . 5216 1 102 . 1 1 13 13 ARG HD2 H 1 3.06 0.01 . 1 . . . . . . . . 5216 1 103 . 1 1 13 13 ARG HD3 H 1 3.06 0.01 . 1 . . . . . . . . 5216 1 104 . 1 1 13 13 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . 5216 1 105 . 1 1 14 14 TYR H H 1 7.89 0.01 . 1 . . . . . . . . 5216 1 106 . 1 1 14 14 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . 5216 1 107 . 1 1 14 14 TYR HB2 H 1 2.91 0.01 . 2 . . . . . . . . 5216 1 108 . 1 1 14 14 TYR HB3 H 1 3.23 0.01 . 2 . . . . . . . . 5216 1 109 . 1 1 14 14 TYR HD1 H 1 7.21 0.01 . 1 . . . . . . . . 5216 1 110 . 1 1 14 14 TYR HD2 H 1 7.21 0.01 . 1 . . . . . . . . 5216 1 111 . 1 1 14 14 TYR HE1 H 1 6.83 0.01 . 1 . . . . . . . . 5216 1 112 . 1 1 14 14 TYR HE2 H 1 6.83 0.01 . 1 . . . . . . . . 5216 1 stop_ save_