################################### # 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 20076 _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 1 '2D 1H-1H TOCSY' . . . 20076 1 2 '2D 1H-1H NOESY' . . . 20076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 20076 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 ASN HA H 1 3.815 . . 1 . . . . 1 N HA . 20076 1 2 . 1 1 1 1 ASN HB2 H 1 2.723 . . . . . . . 1 N HB# . 20076 1 3 . 1 1 1 1 ASN HB3 H 1 2.723 . . . . . . . 1 N HB# . 20076 1 4 . 1 1 1 1 ASN HD21 H 1 7.013 . . 2 . . . . 1 N HD21 . 20076 1 5 . 1 1 1 1 ASN HD22 H 1 7.706 . . 2 . . . . 1 N HD22 . 20076 1 6 . 1 1 2 2 LEU HA H 1 4.048 . . 1 . . . . 2 L HA . 20076 1 7 . 1 1 2 2 LEU HB2 H 1 1.652 . . . . . . . 2 L HB# . 20076 1 8 . 1 1 2 2 LEU HB3 H 1 1.652 . . . . . . . 2 L HB# . 20076 1 9 . 1 1 2 2 LEU HD11 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 10 . 1 1 2 2 LEU HD12 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 11 . 1 1 2 2 LEU HD13 H 1 0.824 . . . . . . . 2 L HD1# . 20076 1 12 . 1 1 2 2 LEU HD21 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 13 . 1 1 2 2 LEU HD22 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 14 . 1 1 2 2 LEU HD23 H 1 0.779 . . . . . . . 2 L HD2# . 20076 1 15 . 1 1 2 2 LEU HG H 1 1.313 . . 1 . . . . 2 L HG . 20076 1 16 . 1 1 3 3 TYR H H 1 8.457 . . 1 . . . . 3 Y HN . 20076 1 17 . 1 1 3 3 TYR HA H 1 4.035 . . 1 . . . . 3 Y HA . 20076 1 18 . 1 1 3 3 TYR HB2 H 1 2.991 . . . . . . . 3 Y HB# . 20076 1 19 . 1 1 3 3 TYR HB3 H 1 2.991 . . . . . . . 3 Y HB# . 20076 1 20 . 1 1 3 3 TYR HD1 H 1 6.896 . . . . . . . 3 Y HD# . 20076 1 21 . 1 1 3 3 TYR HD2 H 1 6.896 . . . . . . . 3 Y HD# . 20076 1 22 . 1 1 3 3 TYR HE1 H 1 6.685 . . . . . . . 3 Y HE# . 20076 1 23 . 1 1 3 3 TYR HE2 H 1 6.685 . . . . . . . 3 Y HE# . 20076 1 24 . 1 1 4 4 ILE H H 1 7.960 . . 1 . . . . 4 I HN . 20076 1 25 . 1 1 4 4 ILE HA H 1 3.637 . . 1 . . . . 4 I HA . 20076 1 26 . 1 1 4 4 ILE HB H 1 1.805 . . 1 . . . . 4 I HB . 20076 1 27 . 1 1 4 4 ILE HD11 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 28 . 1 1 4 4 ILE HD12 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 29 . 1 1 4 4 ILE HD13 H 1 0.690 . . 1 . . . . 4 I HD1 . 20076 1 30 . 1 1 4 4 ILE HG12 H 1 1.539 . . . . . . . 4 I HG11 . 20076 1 31 . 1 1 4 4 ILE HG13 H 1 1.233 . . 2 . . . . 4 I HG12 . 20076 1 32 . 1 1 4 4 ILE HG21 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 33 . 1 1 4 4 ILE HG22 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 34 . 1 1 4 4 ILE HG23 H 1 0.787 . . 1 . . . . 4 I HG21 . 20076 1 35 . 1 1 5 5 GLN H H 1 7.787 . . 1 . . . . 5 Q HN . 20076 1 36 . 1 1 5 5 GLN HA H 1 3.891 . . 1 . . . . 5 Q HA . 20076 1 37 . 1 1 5 5 GLN HB2 H 1 2.022 . . . . . . . 5 Q HB1 . 20076 1 38 . 1 1 5 5 GLN HB3 H 1 1.947 . . 2 . . . . 5 Q HB2 . 20076 1 39 . 1 1 5 5 GLN HE21 H 1 6.792 . . 2 . . . . 5 Q HE21 . 20076 1 40 . 1 1 5 5 GLN HE22 H 1 7.869 . . 2 . . . . 5 Q HE22 . 20076 1 41 . 1 1 5 5 GLN HG2 H 1 2.259 . . . . . . . 5 Q HG# . 20076 1 42 . 1 1 5 5 GLN HG3 H 1 2.259 . . . . . . . 5 Q HG# . 20076 1 43 . 1 1 6 6 TRP H H 1 7.890 . . 1 . . . . 6 W HN . 20076 1 44 . 1 1 6 6 TRP HA H 1 4.107 . . 1 . . . . 6 W HA . 20076 1 45 . 1 1 6 6 TRP HB2 H 1 3.393 . . . . . . . 6 W HB1 . 20076 1 46 . 1 1 6 6 TRP HB3 H 1 3.018 . . 2 . . . . 6 W HB2 . 20076 1 47 . 1 1 6 6 TRP HD1 H 1 6.896 . . 1 . . . . 6 W HD1 . 20076 1 48 . 1 1 6 6 TRP HE1 H 1 9.569 . . 1 . . . . 6 W HE1 . 20076 1 49 . 1 1 6 6 TRP HE3 H 1 7.002 . . 1 . . . . 6 W HE3 . 20076 1 50 . 1 1 6 6 TRP HH2 H 1 6.976 . . 1 . . . . 6 W HH2 . 20076 1 51 . 1 1 6 6 TRP HZ2 H 1 7.106 . . 1 . . . . 6 W HZ2 . 20076 1 52 . 1 1 6 6 TRP HZ3 H 1 7.087 . . 1 . . . . 6 W HZ3 . 20076 1 53 . 1 1 7 7 LEU H H 1 8.239 . . 1 . . . . 7 L HN . 20076 1 54 . 1 1 7 7 LEU HA H 1 3.362 . . 1 . . . . 7 L HA . 20076 1 55 . 1 1 7 7 LEU HB2 H 1 1.721 . . . . . . . 7 L HB1 . 20076 1 56 . 1 1 7 7 LEU HB3 H 1 1.436 . . 2 . . . . 7 L HB2 . 20076 1 57 . 1 1 7 7 LEU HD11 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 58 . 1 1 7 7 LEU HD12 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 59 . 1 1 7 7 LEU HD13 H 1 0.786 . . . . . . . 7 L HD1# . 20076 1 60 . 1 1 7 7 LEU HD21 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 61 . 1 1 7 7 LEU HD22 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 62 . 1 1 7 7 LEU HD23 H 1 0.686 . . . . . . . 7 L HD2# . 20076 1 63 . 1 1 7 7 LEU HG H 1 1.252 . . 1 . . . . 7 L HG . 20076 1 64 . 1 1 8 8 LYS H H 1 8.142 . . 1 . . . . 8 K HN . 20076 1 65 . 1 1 8 8 LYS HA H 1 3.853 . . 1 . . . . 8 K HA . 20076 1 66 . 1 1 8 8 LYS HB2 H 1 1.803 . . . . . . . 8 K HB1 . 20076 1 67 . 1 1 8 8 LYS HB3 H 1 1.513 . . 2 . . . . 8 K HB2 . 20076 1 68 . 1 1 8 8 LYS HE2 H 1 2.800 . . . . . . . 8 K HE# . 20076 1 69 . 1 1 8 8 LYS HE3 H 1 2.800 . . . . . . . 8 K HE# . 20076 1 70 . 1 1 8 8 LYS HG2 H 1 1.412 . . . . . . . 8 K HG1 . 20076 1 71 . 1 1 8 8 LYS HG3 H 1 1.261 . . 2 . . . . 8 K HG2 . 20076 1 72 . 1 1 9 9 GLU H H 1 7.604 . . 1 . . . . 9 E HN . 20076 1 73 . 1 1 9 9 GLU HA H 1 4.035 . . 1 . . . . 9 E HA . 20076 1 74 . 1 1 9 9 GLU HB2 H 1 2.078 . . . . . . . 9 E HB1 . 20076 1 75 . 1 1 9 9 GLU HB3 H 1 1.813 . . 2 . . . . 9 E HB2 . 20076 1 76 . 1 1 9 9 GLU HG2 H 1 2.348 . . . . . . . 9 E HG# . 20076 1 77 . 1 1 9 9 GLU HG3 H 1 2.348 . . . . . . . 9 E HG# . 20076 1 78 . 1 1 10 10 GLY H H 1 7.507 . . 1 . . . . 10 G HN . 20076 1 79 . 1 1 10 10 GLY HA2 H 1 4.019 . . . . . . . 10 G HA1 . 20076 1 80 . 1 1 10 10 GLY HA3 H 1 3.380 . . 2 . . . . 10 G HA2 . 20076 1 81 . 1 1 11 11 GLY H H 1 8.110 . . 1 . . . . 11 G HN . 20076 1 82 . 1 1 11 11 GLY HA2 H 1 3.023 . . . . . . . 11 G HA1 . 20076 1 83 . 1 1 11 11 GLY HA3 H 1 1.154 . . 2 . . . . 11 G HA2 . 20076 1 84 . 1 1 12 12 PRO HA H 1 4.439 . . 1 . . . . 12 P HA . 20076 1 85 . 1 1 12 12 PRO HB2 H 1 2.333 . . . . . . . 12 P HB1 . 20076 1 86 . 1 1 12 12 PRO HB3 H 1 1.976 . . 2 . . . . 12 P HB2 . 20076 1 87 . 1 1 12 12 PRO HD2 H 1 3.624 . . . . . . . 12 P HD1 . 20076 1 88 . 1 1 12 12 PRO HD3 H 1 3.237 . . 2 . . . . 12 P HD2 . 20076 1 89 . 1 1 12 12 PRO HG2 H 1 1.889 . . . . . . . 12 P HG# . 20076 1 90 . 1 1 12 12 PRO HG3 H 1 1.889 . . . . . . . 12 P HG# . 20076 1 91 . 1 1 13 13 SER H H 1 7.744 . . 1 . . . . 13 S HN . 20076 1 92 . 1 1 13 13 SER HA H 1 4.307 . . 1 . . . . 13 S HA . 20076 1 93 . 1 1 13 13 SER HB2 H 1 3.782 . . . . . . . 13 S HB# . 20076 1 94 . 1 1 13 13 SER HB3 H 1 3.782 . . . . . . . 13 S HB# . 20076 1 95 . 1 1 14 14 SER H H 1 8.068 . . 1 . . . . 14 S HN . 20076 1 96 . 1 1 14 14 SER HA H 1 4.100 . . 1 . . . . 14 S HA . 20076 1 97 . 1 1 14 14 SER HB2 H 1 3.720 . . . . . . . 14 S HB1 . 20076 1 98 . 1 1 14 14 SER HB3 H 1 3.463 . . 2 . . . . 14 S HB2 . 20076 1 99 . 1 1 15 15 GLY H H 1 7.893 . . 1 . . . . 15 G HN . 20076 1 100 . 1 1 15 15 GLY HA2 H 1 4.100 . . . . . . . 15 G HA1 . 20076 1 101 . 1 1 15 15 GLY HA3 H 1 3.705 . . 2 . . . . 15 G HA2 . 20076 1 102 . 1 1 16 16 ARG H H 1 7.955 . . 1 . . . . 16 R HN . 20076 1 103 . 1 1 16 16 ARG HA H 1 4.771 . . 1 . . . . 16 R HA . 20076 1 104 . 1 1 16 16 ARG HB2 H 1 1.708 . . . . . . . 16 R HB# . 20076 1 105 . 1 1 16 16 ARG HB3 H 1 1.708 . . . . . . . 16 R HB# . 20076 1 106 . 1 1 16 16 ARG HD2 H 1 3.116 . . . . . . . 16 R HD# . 20076 1 107 . 1 1 16 16 ARG HD3 H 1 3.116 . . . . . . . 16 R HD# . 20076 1 108 . 1 1 16 16 ARG HG2 H 1 1.599 . . . . . . . 16 R HG1 . 20076 1 109 . 1 1 16 16 ARG HG3 H 1 1.513 . . 2 . . . . 16 R HG2 . 20076 1 110 . 1 1 17 17 PRO HA H 1 4.582 . . 1 . . . . 17 P HA . 20076 1 111 . 1 1 17 17 PRO HB2 H 1 2.163 . . . . . . . 17 P HB1 . 20076 1 112 . 1 1 17 17 PRO HB3 H 1 1.842 . . 2 . . . . 17 P HB2 . 20076 1 113 . 1 1 17 17 PRO HD2 H 1 3.715 . . . . . . . 17 P HD1 . 20076 1 114 . 1 1 17 17 PRO HD3 H 1 3.510 . . 2 . . . . 17 P HD2 . 20076 1 115 . 1 1 17 17 PRO HG2 H 1 1.639 . . . . . . . 17 P HG# . 20076 1 116 . 1 1 17 17 PRO HG3 H 1 1.639 . . . . . . . 17 P HG# . 20076 1 117 . 1 1 18 18 PRO HA H 1 4.302 . . 1 . . . . 18 P HA . 20076 1 118 . 1 1 18 18 PRO HB2 H 1 2.116 . . . . . . . 18 P HB1 . 20076 1 119 . 1 1 18 18 PRO HB3 H 1 1.832 . . 2 . . . . 18 P HB2 . 20076 1 120 . 1 1 18 18 PRO HD2 H 1 4.040 . . . . . . . 18 P HD1 . 20076 1 121 . 1 1 18 18 PRO HD3 H 1 3.387 . . 2 . . . . 18 P HD2 . 20076 1 122 . 1 1 18 18 PRO HG2 H 1 1.638 . . . . . . . 18 P HG1 . 20076 1 123 . 1 1 18 18 PRO HG3 H 1 1.568 . . 2 . . . . 18 P HG2 . 20076 1 124 . 1 1 19 19 PRO HA H 1 4.201 . . 1 . . . . 19 P HA . 20076 1 125 . 1 1 19 19 PRO HB2 H 1 2.078 . . . . . . . 19 P HB1 . 20076 1 126 . 1 1 19 19 PRO HB3 H 1 1.809 . . 2 . . . . 19 P HB2 . 20076 1 127 . 1 1 19 19 PRO HD2 H 1 3.026 . . . . . . . 19 P HD1 . 20076 1 128 . 1 1 19 19 PRO HD3 H 1 2.884 . . 2 . . . . 19 P HD2 . 20076 1 129 . 1 1 19 19 PRO HG2 H 1 1.686 . . . . . . . 19 P HG# . 20076 1 130 . 1 1 19 19 PRO HG3 H 1 1.686 . . . . . . . 19 P HG# . 20076 1 131 . 1 1 20 20 SER H H 1 7.801 . . 1 . . . . 20 S HN . 20076 1 132 . 1 1 20 20 SER HA H 1 4.032 . . 1 . . . . 20 S HA . 20076 1 133 . 1 1 20 20 SER HB2 H 1 3.638 . . . . . . . 20 S HB# . 20076 1 134 . 1 1 20 20 SER HB3 H 1 3.638 . . . . . . . 20 S HB# . 20076 1 stop_ save_