################################### # 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 25524 _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' . . . 25524 1 3 '2D 1H-15N HSQC' . . . 25524 1 4 '2D 1H-13C HSQC' . . . 25524 1 5 '2D 1H-13C HSQC aromatic' . . . 25524 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 $XEASY . . 25524 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 HA2 H 1 3.854 0.010 . 2 . . . A 1 GLY HA2 . 25524 1 2 . 1 1 1 1 GLY HA3 H 1 3.854 0.010 . 2 . . . A 1 GLY HA3 . 25524 1 3 . 1 1 1 1 GLY CA C 13 44.687 0.100 . 1 . . . A 1 GLY CA . 25524 1 4 . 1 1 2 2 ASN HA H 1 4.802 0.004 . 1 . . . A 2 ASN HA . 25524 1 5 . 1 1 2 2 ASN HB2 H 1 2.861 0.007 . 2 . . . A 2 ASN HB2 . 25524 1 6 . 1 1 2 2 ASN HB3 H 1 2.861 0.007 . 2 . . . A 2 ASN HB3 . 25524 1 7 . 1 1 2 2 ASN HD21 H 1 7.164 0.013 . 2 . . . A 2 ASN HD21 . 25524 1 8 . 1 1 2 2 ASN HD22 H 1 6.382 0.012 . 2 . . . A 2 ASN HD22 . 25524 1 9 . 1 1 2 2 ASN CA C 13 54.527 0.100 . 1 . . . A 2 ASN CA . 25524 1 10 . 1 1 2 2 ASN CB C 13 39.538 0.100 . 1 . . . A 2 ASN CB . 25524 1 11 . 1 1 2 2 ASN ND2 N 15 108.785 0.107 . 1 . . . A 2 ASN ND2 . 25524 1 12 . 1 1 3 3 HIS H H 1 8.468 0.013 . 1 . . . A 3 HIS H . 25524 1 13 . 1 1 3 3 HIS HA H 1 4.470 0.004 . 1 . . . A 3 HIS HA . 25524 1 14 . 1 1 3 3 HIS HB2 H 1 3.278 0.012 . 2 . . . A 3 HIS HB2 . 25524 1 15 . 1 1 3 3 HIS HB3 H 1 3.278 0.012 . 2 . . . A 3 HIS HB3 . 25524 1 16 . 1 1 3 3 HIS HD2 H 1 7.115 0.011 . 1 . . . A 3 HIS HD2 . 25524 1 17 . 1 1 3 3 HIS HE1 H 1 8.047 0.027 . 1 . . . A 3 HIS HE1 . 25524 1 18 . 1 1 3 3 HIS CA C 13 58.801 0.100 . 1 . . . A 3 HIS CA . 25524 1 19 . 1 1 3 3 HIS CB C 13 29.593 0.100 . 1 . . . A 3 HIS CB . 25524 1 20 . 1 1 3 3 HIS CD2 C 13 120.840 0.100 . 1 . . . A 3 HIS CD2 . 25524 1 21 . 1 1 3 3 HIS CE1 C 13 137.679 0.100 . 1 . . . A 3 HIS CE1 . 25524 1 22 . 1 1 3 3 HIS N N 15 119.480 0.100 . 1 . . . A 3 HIS N . 25524 1 23 . 1 1 4 4 TRP H H 1 8.045 0.013 . 1 . . . A 4 TRP H . 25524 1 24 . 1 1 4 4 TRP HA H 1 4.480 0.005 . 1 . . . A 4 TRP HA . 25524 1 25 . 1 1 4 4 TRP HB2 H 1 3.401 0.014 . 2 . . . A 4 TRP HB2 . 25524 1 26 . 1 1 4 4 TRP HB3 H 1 3.401 0.004 . 2 . . . A 4 TRP HB3 . 25524 1 27 . 1 1 4 4 TRP HD1 H 1 7.188 0.004 . 1 . . . A 4 TRP HD1 . 25524 1 28 . 1 1 4 4 TRP HE1 H 1 9.480 0.011 . 1 . . . A 4 TRP HE1 . 25524 1 29 . 1 1 4 4 TRP HE3 H 1 7.573 0.012 . 1 . . . A 4 TRP HE3 . 25524 1 30 . 1 1 4 4 TRP HZ2 H 1 7.364 0.004 . 1 . . . A 4 TRP HZ2 . 25524 1 31 . 1 1 4 4 TRP HZ3 H 1 7.140 0.010 . 1 . . . A 4 TRP HZ3 . 25524 1 32 . 1 1 4 4 TRP HH2 H 1 7.207 0.010 . 1 . . . A 4 TRP HH2 . 25524 1 33 . 1 1 4 4 TRP CA C 13 60.772 0.100 . 1 . . . A 4 TRP CA . 25524 1 34 . 1 1 4 4 TRP CB C 13 30.295 0.100 . 1 . . . A 4 TRP CB . 25524 1 35 . 1 1 4 4 TRP CD1 C 13 127.991 0.100 . 1 . . . A 4 TRP CD1 . 25524 1 36 . 1 1 4 4 TRP CE3 C 13 121.665 0.100 . 1 . . . A 4 TRP CE3 . 25524 1 37 . 1 1 4 4 TRP CZ2 C 13 115.579 0.100 . 1 . . . A 4 TRP CZ2 . 25524 1 38 . 1 1 4 4 TRP CZ3 C 13 123.243 0.100 . 1 . . . A 4 TRP CZ3 . 25524 1 39 . 1 1 4 4 TRP CH2 C 13 125.968 0.100 . 1 . . . A 4 TRP CH2 . 25524 1 40 . 1 1 4 4 TRP N N 15 120.668 0.100 . 1 . . . A 4 TRP N . 25524 1 41 . 1 1 4 4 TRP NE1 N 15 126.917 0.100 . 1 . . . A 4 TRP NE1 . 25524 1 42 . 1 1 5 5 ALA H H 1 8.024 0.013 . 1 . . . A 5 ALA H . 25524 1 43 . 1 1 5 5 ALA HA H 1 4.163 0.012 . 1 . . . A 5 ALA HA . 25524 1 44 . 1 1 5 5 ALA HB1 H 1 1.469 0.013 . 1 . . . A 5 ALA HB1 . 25524 1 45 . 1 1 5 5 ALA HB2 H 1 1.469 0.013 . 1 . . . A 5 ALA HB2 . 25524 1 46 . 1 1 5 5 ALA HB3 H 1 1.469 0.013 . 1 . . . A 5 ALA HB3 . 25524 1 47 . 1 1 5 5 ALA CA C 13 56.130 0.100 . 1 . . . A 5 ALA CA . 25524 1 48 . 1 1 5 5 ALA CB C 13 19.116 0.100 . 1 . . . A 5 ALA CB . 25524 1 49 . 1 1 5 5 ALA N N 15 123.184 0.100 . 1 . . . A 5 ALA N . 25524 1 50 . 1 1 6 6 VAL H H 1 7.741 0.005 . 1 . . . A 6 VAL H . 25524 1 51 . 1 1 6 6 VAL HA H 1 3.790 0.011 . 1 . . . A 6 VAL HA . 25524 1 52 . 1 1 6 6 VAL HB H 1 2.092 0.004 . 1 . . . A 6 VAL HB . 25524 1 53 . 1 1 6 6 VAL HG11 H 1 0.981 0.004 . 1 . . . A 6 VAL HG11 . 25524 1 54 . 1 1 6 6 VAL HG12 H 1 0.981 0.004 . 1 . . . A 6 VAL HG12 . 25524 1 55 . 1 1 6 6 VAL HG13 H 1 0.981 0.004 . 1 . . . A 6 VAL HG13 . 25524 1 56 . 1 1 6 6 VAL HG21 H 1 1.063 0.004 . 1 . . . A 6 VAL HG21 . 25524 1 57 . 1 1 6 6 VAL HG22 H 1 1.063 0.004 . 1 . . . A 6 VAL HG22 . 25524 1 58 . 1 1 6 6 VAL HG23 H 1 1.063 0.004 . 1 . . . A 6 VAL HG23 . 25524 1 59 . 1 1 6 6 VAL CA C 13 66.564 0.100 . 1 . . . A 6 VAL CA . 25524 1 60 . 1 1 6 6 VAL CB C 13 33.200 0.100 . 1 . . . A 6 VAL CB . 25524 1 61 . 1 1 6 6 VAL CG1 C 13 21.640 0.100 . 1 . . . A 6 VAL CG1 . 25524 1 62 . 1 1 6 6 VAL CG2 C 13 22.365 0.100 . 1 . . . A 6 VAL CG2 . 25524 1 63 . 1 1 6 6 VAL N N 15 117.130 0.100 . 1 . . . A 6 VAL N . 25524 1 64 . 1 1 7 7 GLY H H 1 8.122 0.012 . 1 . . . A 7 GLY H . 25524 1 65 . 1 1 7 7 GLY HA2 H 1 3.799 0.014 . 2 . . . A 7 GLY HA2 . 25524 1 66 . 1 1 7 7 GLY HA3 H 1 3.799 0.014 . 2 . . . A 7 GLY HA3 . 25524 1 67 . 1 1 7 7 GLY CA C 13 47.124 0.100 . 1 . . . A 7 GLY CA . 25524 1 68 . 1 1 7 7 GLY N N 15 106.931 0.100 . 1 . . . A 7 GLY N . 25524 1 69 . 1 1 8 8 HIS H H 1 7.753 0.005 . 1 . . . A 8 HIS H . 25524 1 70 . 1 1 8 8 HIS HA H 1 4.473 0.013 . 1 . . . A 8 HIS HA . 25524 1 71 . 1 1 8 8 HIS HB2 H 1 3.193 0.008 . 2 . . . A 8 HIS HB2 . 25524 1 72 . 1 1 8 8 HIS HB3 H 1 2.962 0.012 . 2 . . . A 8 HIS HB3 . 25524 1 73 . 1 1 8 8 HIS HD2 H 1 7.124 0.009 . 1 . . . A 8 HIS HD2 . 25524 1 74 . 1 1 8 8 HIS HE1 H 1 8.090 0.010 . 1 . . . A 8 HIS HE1 . 25524 1 75 . 1 1 8 8 HIS CA C 13 59.237 0.100 . 1 . . . A 8 HIS CA . 25524 1 76 . 1 1 8 8 HIS CB C 13 29.453 0.101 . 1 . . . A 8 HIS CB . 25524 1 77 . 1 1 8 8 HIS CD2 C 13 123.191 0.100 . 1 . . . A 8 HIS CD2 . 25524 1 78 . 1 1 8 8 HIS CE1 C 13 137.515 0.100 . 1 . . . A 8 HIS CE1 . 25524 1 79 . 1 1 8 8 HIS N N 15 115.776 0.100 . 1 . . . A 8 HIS N . 25524 1 80 . 1 1 9 9 LEU H H 1 8.021 0.004 . 1 . . . A 9 LEU H . 25524 1 81 . 1 1 9 9 LEU HA H 1 4.329 0.005 . 1 . . . A 9 LEU HA . 25524 1 82 . 1 1 9 9 LEU HB2 H 1 1.821 0.004 . 2 . . . A 9 LEU HB2 . 25524 1 83 . 1 1 9 9 LEU HB3 H 1 1.635 0.011 . 2 . . . A 9 LEU HB3 . 25524 1 84 . 1 1 9 9 LEU HG H 1 1.716 0.004 . 1 . . . A 9 LEU HG . 25524 1 85 . 1 1 9 9 LEU HD11 H 1 0.946 0.004 . 1 . . . A 9 LEU HD11 . 25524 1 86 . 1 1 9 9 LEU HD12 H 1 0.946 0.004 . 1 . . . A 9 LEU HD12 . 25524 1 87 . 1 1 9 9 LEU HD13 H 1 0.946 0.004 . 1 . . . A 9 LEU HD13 . 25524 1 88 . 1 1 9 9 LEU HD21 H 1 0.921 0.004 . 1 . . . A 9 LEU HD21 . 25524 1 89 . 1 1 9 9 LEU HD22 H 1 0.921 0.004 . 1 . . . A 9 LEU HD22 . 25524 1 90 . 1 1 9 9 LEU HD23 H 1 0.921 0.004 . 1 . . . A 9 LEU HD23 . 25524 1 91 . 1 1 9 9 LEU CA C 13 57.601 0.100 . 1 . . . A 9 LEU CA . 25524 1 92 . 1 1 9 9 LEU CB C 13 43.567 0.100 . 1 . . . A 9 LEU CB . 25524 1 93 . 1 1 9 9 LEU CG C 13 28.100 0.100 . 1 . . . A 9 LEU CG . 25524 1 94 . 1 1 9 9 LEU CD1 C 13 25.242 0.100 . 1 . . . A 9 LEU CD1 . 25524 1 95 . 1 1 9 9 LEU CD2 C 13 23.583 0.100 . 1 . . . A 9 LEU CD2 . 25524 1 96 . 1 1 9 9 LEU N N 15 120.807 0.100 . 1 . . . A 9 LEU N . 25524 1 97 . 1 1 10 10 MET H H 1 7.901 0.005 . 1 . . . A 10 MET H . 25524 1 98 . 1 1 10 10 MET HA H 1 4.479 0.006 . 1 . . . A 10 MET HA . 25524 1 99 . 1 1 10 10 MET HB2 H 1 2.160 0.005 . 2 . . . A 10 MET HB2 . 25524 1 100 . 1 1 10 10 MET HB3 H 1 2.069 0.005 . 2 . . . A 10 MET HB3 . 25524 1 101 . 1 1 10 10 MET HG2 H 1 2.633 0.004 . 2 . . . A 10 MET HG2 . 25524 1 102 . 1 1 10 10 MET HG3 H 1 2.564 0.003 . 2 . . . A 10 MET HG3 . 25524 1 103 . 1 1 10 10 MET HE1 H 1 2.045 0.016 . 1 . . . A 10 MET HE1 . 25524 1 104 . 1 1 10 10 MET HE2 H 1 2.045 0.016 . 1 . . . A 10 MET HE2 . 25524 1 105 . 1 1 10 10 MET HE3 H 1 2.045 0.016 . 1 . . . A 10 MET HE3 . 25524 1 106 . 1 1 10 10 MET CA C 13 56.484 0.100 . 1 . . . A 10 MET CA . 25524 1 107 . 1 1 10 10 MET CB C 13 33.932 0.100 . 1 . . . A 10 MET CB . 25524 1 108 . 1 1 10 10 MET CG C 13 33.256 0.100 . 1 . . . A 10 MET CG . 25524 1 109 . 1 1 10 10 MET CE C 13 17.170 0.100 . 1 . . . A 10 MET CE . 25524 1 110 . 1 1 10 10 MET N N 15 117.573 0.100 . 1 . . . A 10 MET N . 25524 1 111 . 1 1 11 11 NH2 HN1 H 1 7.062 0.010 . 2 . . . . 11 NH2 HN1 . 25524 1 112 . 1 1 11 11 NH2 HN2 H 1 6.501 0.010 . 2 . . . . 11 NH2 HN2 . 25524 1 113 . 1 1 11 11 NH2 N N 15 103.801 0.100 . 1 . . . . 11 NH2 N . 25524 1 stop_ save_