################################### # 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 19619 _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' . . . 19619 1 2 '2D 1H-1H NOESY' . . . 19619 1 3 '2D 1H-13C HSQC aliphatic' . . . 19619 1 4 '2D 1H-13C HSQC aromatic' . . . 19619 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 VAL HA H 1 3.822 0.01 . 1 . . . P 1 VAL HA . 19619 1 2 . 1 1 1 1 VAL HB H 1 2.344 0.01 . 1 . . . P 1 VAL HB . 19619 1 3 . 1 1 1 1 VAL HG11 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 4 . 1 1 1 1 VAL HG12 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 5 . 1 1 1 1 VAL HG13 H 1 1.099 0.01 . 2 . . . P 1 VAL HG11 . 19619 1 6 . 1 1 1 1 VAL HG21 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 7 . 1 1 1 1 VAL HG22 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 8 . 1 1 1 1 VAL HG23 H 1 1.149 0.01 . 2 . . . P 1 VAL HG21 . 19619 1 9 . 1 1 1 1 VAL CA C 13 61.908 0.1 . 1 . . . P 1 VAL CA . 19619 1 10 . 1 1 1 1 VAL CG1 C 13 20.796 0.1 . 2 . . . P 1 VAL CG1 . 19619 1 11 . 1 1 1 1 VAL CG2 C 13 20.543 0.1 . 2 . . . P 1 VAL CG2 . 19619 1 12 . 1 1 2 2 DBU CB C 13 136.577 0.1 . . . . . P 2 DBU CB . 19619 1 13 . 1 1 2 2 DBU CG C 13 15.489 0.1 . . . . . P 2 DBU CG . 19619 1 14 . 1 1 2 2 DBU HB H 1 6.407 0.01 . . . . . P 2 DBU HB . 19619 1 15 . 1 1 2 2 DBU HG H 1 1.685 0.01 . . . . . P 2 DBU HG . 19619 1 16 . 1 1 3 3 DAL H H 1 7.717 0.01 . . . . . P 3 DAL H . 19619 1 17 . 1 1 3 3 DAL HA H 1 4.592 0.01 . . . . . P 3 DAL HA . 19619 1 18 . 1 1 3 3 DAL HB2 H 1 3.205 0.01 . . . . . P 3 DAL HB2 . 19619 1 19 . 1 1 3 3 DAL HB3 H 1 2.956 0.01 . . . . . P 3 DAL HB3 . 19619 1 20 . 1 1 4 4 5CW CA C 13 59.714 0.1 . . . . . P 4 5CW CA . 19619 1 21 . 1 1 4 4 5CW CB C 13 29.585 0.1 . . . . . P 4 5CW CB . 19619 1 22 . 1 1 4 4 5CW CE3 C 13 119.679 0.1 . . . . . P 4 5CW CE3 . 19619 1 23 . 1 1 4 4 5CW CH2 C 13 123.683 0.1 . . . . . P 4 5CW CH2 . 19619 1 24 . 1 1 4 4 5CW CZ2 C 13 115.311 0.1 . . . . . P 4 5CW CZ2 . 19619 1 25 . 1 1 4 4 5CW H H 1 8.887 0.01 . . . . . P 4 5CW H . 19619 1 26 . 1 1 4 4 5CW HA H 1 4.511 0.01 . . . . . P 4 5CW HA . 19619 1 27 . 1 1 4 4 5CW HB H 1 3.207 0.01 . . . . . P 4 5CW HB . 19619 1 28 . 1 1 4 4 5CW HD1 H 1 7.218 0.01 . . . . . P 4 5CW HD1 . 19619 1 29 . 1 1 4 4 5CW HE1 H 1 10.737 0.01 . . . . . P 4 5CW HE1 . 19619 1 30 . 1 1 4 4 5CW HE3 H 1 7.254 0.01 . . . . . P 4 5CW HE3 . 19619 1 31 . 1 1 4 4 5CW HH2 H 1 6.997 0.01 . . . . . P 4 5CW HH2 . 19619 1 32 . 1 1 4 4 5CW HZ2 H 1 7.435 0.01 . . . . . P 4 5CW HZ2 . 19619 1 33 . 1 1 5 5 DHA CB C 13 156.855 0.1 . . . . . P 5 DHA CB . 19619 1 34 . 1 1 5 5 DHA H H 1 8.555 0.01 . . . . . P 5 DHA H . 19619 1 35 . 1 1 5 5 DHA HB1 H 1 5.651 0.01 . . . . . P 5 DHA HB1 . 19619 1 36 . 1 1 5 5 DHA HB2 H 1 6.410 0.01 . . . . . P 5 DHA HB2 . 19619 1 37 . 1 1 6 6 LEU H H 1 9.097 0.01 . 1 . . . P 6 LEU H . 19619 1 38 . 1 1 6 6 LEU HA H 1 4.035 0.01 . 1 . . . P 6 LEU HA . 19619 1 39 . 1 1 6 6 LEU HB2 H 1 1.822 0.01 . 2 . . . P 6 LEU HB2 . 19619 1 40 . 1 1 6 6 LEU HB3 H 1 1.709 0.01 . 2 . . . P 6 LEU HB3 . 19619 1 41 . 1 1 6 6 LEU HG H 1 1.622 0.01 . 1 . . . P 6 LEU HG . 19619 1 42 . 1 1 6 6 LEU HD11 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 43 . 1 1 6 6 LEU HD12 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 44 . 1 1 6 6 LEU HD13 H 1 0.987 0.01 . 2 . . . P 6 LEU HD11 . 19619 1 45 . 1 1 6 6 LEU HD21 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 46 . 1 1 6 6 LEU HD22 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 47 . 1 1 6 6 LEU HD23 H 1 1.025 0.01 . 2 . . . P 6 LEU HD21 . 19619 1 48 . 1 1 6 6 LEU CB C 13 41.552 0.1 . 1 . . . P 6 LEU CB . 19619 1 49 . 1 1 6 6 LEU CD1 C 13 24.100 0.1 . 2 . . . P 6 LEU CD1 . 19619 1 50 . 1 1 6 6 LEU CD2 C 13 24.654 0.1 . 2 . . . P 6 LEU CD2 . 19619 1 51 . 1 1 7 7 CYS H H 1 7.915 0.01 . 1 . . . P 7 CYS H . 19619 1 52 . 1 1 7 7 CYS HA H 1 4.397 0.01 . 1 . . . P 7 CYS HA . 19619 1 53 . 1 1 7 7 CYS HB2 H 1 3.121 0.01 . 2 . . . P 7 CYS HB2 . 19619 1 54 . 1 1 7 7 CYS HB3 H 1 3.023 0.01 . 2 . . . P 7 CYS HB3 . 19619 1 55 . 1 1 7 7 CYS CB C 13 38.745 0.1 . 1 . . . P 7 CYS CB . 19619 1 56 . 1 1 8 8 DBB CG C 13 36.724 0.1 . . . . . P 8 DBB CG . 19619 1 57 . 1 1 8 8 DBB H H 1 8.348 0.01 . . . . . P 8 DBB H . 19619 1 58 . 1 1 8 8 DBB HA H 1 4.395 0.01 . . . . . P 8 DBB HA . 19619 1 59 . 1 1 8 8 DBB HB2 H 1 3.015 0.01 . . . . . P 8 DBB HB2 . 19619 1 60 . 1 1 8 8 DBB HG2 H 1 3.176 0.01 . . . . . P 8 DBB HG2 . 19619 1 61 . 1 1 8 8 DBB HG3 H 1 3.284 0.01 . . . . . P 8 DBB HG3 . 19619 1 62 . 1 1 9 9 PRO HA H 1 4.274 0.01 . 1 . . . P 9 PRO HA . 19619 1 63 . 1 1 9 9 PRO HB2 H 1 2.368 0.01 . 1 . . . P 9 PRO HB2 . 19619 1 64 . 1 1 9 9 PRO HB3 H 1 2.368 0.01 . 1 . . . P 9 PRO HB3 . 19619 1 65 . 1 1 9 9 PRO HG2 H 1 1.980 0.01 . 2 . . . P 9 PRO HG2 . 19619 1 66 . 1 1 9 9 PRO HG3 H 1 1.846 0.01 . 2 . . . P 9 PRO HG3 . 19619 1 67 . 1 1 9 9 PRO HD2 H 1 3.496 0.01 . 2 . . . P 9 PRO HD2 . 19619 1 68 . 1 1 9 9 PRO HD3 H 1 2.892 0.01 . 2 . . . P 9 PRO HD3 . 19619 1 69 . 1 1 9 9 PRO CA C 13 66.580 0.1 . 1 . . . P 9 PRO CA . 19619 1 70 . 1 1 9 9 PRO CG C 13 28.220 0.1 . 1 . . . P 9 PRO CG . 19619 1 71 . 1 1 9 9 PRO CD C 13 50.367 0.1 . 1 . . . P 9 PRO CD . 19619 1 72 . 1 1 10 10 GLY H H 1 8.362 0.01 . 1 . . . P 10 GLY H . 19619 1 73 . 1 1 10 10 GLY HA2 H 1 3.568 0.01 . 2 . . . P 10 GLY HA2 . 19619 1 74 . 1 1 10 10 GLY HA3 H 1 4.341 0.01 . 2 . . . P 10 GLY HA3 . 19619 1 75 . 1 1 11 11 CYS H H 1 7.637 0.01 . 1 . . . P 11 CYS H . 19619 1 76 . 1 1 11 11 CYS HA H 1 4.021 0.01 . 1 . . . P 11 CYS HA . 19619 1 77 . 1 1 11 11 CYS HB2 H 1 2.741 0.01 . 2 . . . P 11 CYS HB2 . 19619 1 78 . 1 1 11 11 CYS HB3 H 1 3.522 0.01 . 2 . . . P 11 CYS HB3 . 19619 1 79 . 1 1 11 11 CYS CB C 13 38.733 0.1 . 1 . . . P 11 CYS CB . 19619 1 80 . 1 1 12 12 THR H H 1 8.264 0.01 . 1 . . . P 12 THR H . 19619 1 81 . 1 1 12 12 THR HA H 1 4.242 0.01 . 1 . . . P 12 THR HA . 19619 1 82 . 1 1 12 12 THR HB H 1 4.406 0.01 . 1 . . . P 12 THR HB . 19619 1 83 . 1 1 12 12 THR HG21 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 84 . 1 1 12 12 THR HG22 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 85 . 1 1 12 12 THR HG23 H 1 1.280 0.01 . 1 . . . P 12 THR HG21 . 19619 1 86 . 1 1 12 12 THR CA C 13 61.625 0.1 . 1 . . . P 12 THR CA . 19619 1 87 . 1 1 12 12 THR CB C 13 70.471 0.1 . 1 . . . P 12 THR CB . 19619 1 88 . 1 1 12 12 THR CG2 C 13 21.630 0.1 . 1 . . . P 12 THR CG2 . 19619 1 89 . 1 1 13 13 DAL CA C 13 56.174 0.1 . . . . . P 13 DAL CA . 19619 1 90 . 1 1 13 13 DAL H H 1 9.036 0.01 . . . . . P 13 DAL H . 19619 1 91 . 1 1 13 13 DAL HA H 1 4.565 0.01 . . . . . P 13 DAL HA . 19619 1 92 . 1 1 13 13 DAL HB2 H 1 3.226 0.01 . . . . . P 13 DAL HB2 . 19619 1 93 . 1 1 14 14 HYP C2 C 13 63.289 0.1 . . . . . P 14 HYP C2 . 19619 1 94 . 1 1 14 14 HYP C4 C 13 39.151 0.1 . . . . . P 14 HYP C4 . 19619 1 95 . 1 1 14 14 HYP HB H 1 1.278 0.01 . . . . . P 14 HYP HB . 19619 1 96 . 1 1 14 14 HYP HD H 1 3.660 0.01 . . . . . P 14 HYP HD . 19619 1 97 . 1 1 14 14 HYP HG H 1 3.879 0.01 . . . . . P 14 HYP HG . 19619 1 98 . 1 1 14 14 HYP HG2 H 1 2.403 0.01 . . . . . P 14 HYP HG2 . 19619 1 99 . 1 1 14 14 HYP HG3 H 1 1.970 0.01 . . . . . P 14 HYP HG3 . 19619 1 100 . 1 1 14 14 HYP HN H 1 4.549 0.01 . . . . . P 14 HYP HN . 19619 1 101 . 1 1 15 15 GLY H H 1 7.733 0.01 . 1 . . . P 15 GLY H . 19619 1 102 . 1 1 15 15 GLY HA2 H 1 3.727 0.01 . 2 . . . P 15 GLY HA2 . 19619 1 103 . 1 1 15 15 GLY HA3 H 1 4.125 0.01 . 2 . . . P 15 GLY HA3 . 19619 1 104 . 1 1 15 15 GLY CA C 13 44.942 0.1 . 1 . . . P 15 GLY CA . 19619 1 105 . 1 1 16 16 GLY H H 1 8.309 0.01 . 1 . . . P 16 GLY H . 19619 1 106 . 1 1 16 16 GLY HA2 H 1 3.572 0.01 . 2 . . . P 16 GLY HA2 . 19619 1 107 . 1 1 16 16 GLY HA3 H 1 4.330 0.01 . 2 . . . P 16 GLY HA3 . 19619 1 108 . 1 1 16 16 GLY CA C 13 44.938 0.1 . 1 . . . P 16 GLY CA . 19619 1 109 . 1 1 17 17 GLY H H 1 8.016 0.01 . 1 . . . P 17 GLY H . 19619 1 110 . 1 1 17 17 GLY HA2 H 1 3.872 0.01 . 2 . . . P 17 GLY HA2 . 19619 1 111 . 1 1 17 17 GLY HA3 H 1 4.138 0.01 . 2 . . . P 17 GLY HA3 . 19619 1 112 . 1 1 17 17 GLY CA C 13 44.935 0.1 . 1 . . . P 17 GLY CA . 19619 1 113 . 1 1 18 18 DAL H H 1 8.883 0.01 . . . . . P 18 DAL H . 19619 1 114 . 1 1 18 18 DAL HA H 1 4.631 0.01 . . . . . P 18 DAL HA . 19619 1 115 . 1 1 18 18 DAL HB H 1 3.219 0.01 . . . . . P 18 DAL HB . 19619 1 116 . 1 1 19 19 ASN HA H 1 4.631 0.01 . 1 . . . P 19 ASN HA . 19619 1 117 . 1 1 19 19 ASN HB2 H 1 2.890 0.01 . 2 . . . P 19 ASN HB2 . 19619 1 118 . 1 1 19 19 ASN HB3 H 1 2.973 0.01 . 2 . . . P 19 ASN HB3 . 19619 1 119 . 1 1 19 19 ASN HD21 H 1 6.782 0.01 . 2 . . . P 19 ASN HD21 . 19619 1 120 . 1 1 19 19 ASN HD22 H 1 7.479 0.01 . 2 . . . P 19 ASN HD22 . 19619 1 121 . 1 1 19 19 ASN CB C 13 36.807 0.1 . 1 . . . P 19 ASN CB . 19619 1 122 . 1 1 20 20 CYS H H 1 8.765 0.01 . 1 . . . P 20 CYS H . 19619 1 123 . 1 1 20 20 CYS HA H 1 4.279 0.01 . 1 . . . P 20 CYS HA . 19619 1 124 . 1 1 20 20 CYS HB2 H 1 3.776 0.01 . 2 . . . P 20 CYS HB2 . 19619 1 125 . 1 1 20 20 CYS HB3 H 1 3.061 0.01 . 2 . . . P 20 CYS HB3 . 19619 1 126 . 1 1 20 20 CYS CA C 13 57.590 0.1 . 1 . . . P 20 CYS CA . 19619 1 127 . 1 1 21 21 DAL H H 1 7.992 0.01 . . . . . P 21 DAL H . 19619 1 128 . 1 1 21 21 DAL HA H 1 5.006 0.01 . . . . . P 21 DAL HA . 19619 1 129 . 1 1 21 21 DAL HB2 H 1 3.101 0.01 . . . . . P 21 DAL HB2 . 19619 1 130 . 1 1 21 21 DAL HB3 H 1 3.002 0.01 . . . . . P 21 DAL HB3 . 19619 1 131 . 1 1 22 22 PHE H H 1 8.570 0.01 . 1 . . . P 22 PHE H . 19619 1 132 . 1 1 22 22 PHE HA H 1 4.161 0.01 . 1 . . . P 22 PHE HA . 19619 1 133 . 1 1 22 22 PHE HB2 H 1 3.034 0.01 . 2 . . . P 22 PHE HB2 . 19619 1 134 . 1 1 22 22 PHE HB3 H 1 3.331 0.01 . 2 . . . P 22 PHE HB3 . 19619 1 135 . 1 1 22 22 PHE HD1 H 1 7.278 0.01 . 1 . . . P 22 PHE HD1 . 19619 1 136 . 1 1 22 22 PHE HD2 H 1 7.278 0.01 . 1 . . . P 22 PHE HD2 . 19619 1 137 . 1 1 22 22 PHE HE1 H 1 7.350 0.01 . 1 . . . P 22 PHE HE1 . 19619 1 138 . 1 1 22 22 PHE HE2 H 1 7.350 0.01 . 1 . . . P 22 PHE HE2 . 19619 1 139 . 1 1 22 22 PHE CA C 13 62.191 0.1 . 1 . . . P 22 PHE CA . 19619 1 140 . 1 1 22 22 PHE CB C 13 39.619 0.1 . 1 . . . P 22 PHE CB . 19619 1 141 . 1 1 22 22 PHE CD1 C 13 131.537 0.1 . 1 . . . P 22 PHE CD1 . 19619 1 142 . 1 1 22 22 PHE CD2 C 13 131.537 0.1 . 1 . . . P 22 PHE CD1 . 19619 1 143 . 1 1 22 22 PHE CE2 C 13 131.179 0.1 . 1 . . . P 22 PHE CE2 . 19619 1 144 . 1 1 22 22 PHE CE1 C 13 131.179 0.1 . 1 . . . P 22 PHE CE2 . 19619 1 145 . 1 1 23 23 CYS H H 1 9.312 0.01 . 1 . . . P 23 CYS H . 19619 1 146 . 1 1 23 23 CYS HA H 1 4.030 0.01 . 1 . . . P 23 CYS HA . 19619 1 147 . 1 1 23 23 CYS HB2 H 1 2.587 0.01 . 2 . . . P 23 CYS HB2 . 19619 1 148 . 1 1 23 23 CYS HB3 H 1 3.430 0.01 . 2 . . . P 23 CYS HB3 . 19619 1 149 . 1 1 23 23 CYS CB C 13 33.962 0.1 . 1 . . . P 23 CYS CB . 19619 1 150 . 1 1 24 24 TEE CA C 13 132.158 0.1 . . . . . P 24 TEE CA . 19619 1 151 . 1 1 24 24 TEE CB C 13 157.063 0.1 . . . . . P 24 TEE CB . 19619 1 152 . 1 1 24 24 TEE HA H 1 6.964 0.01 . . . . . P 24 TEE HA . 19619 1 153 . 1 1 24 24 TEE HB2 H 1 5.725 0.01 . . . . . P 24 TEE HB2 . 19619 1 154 . 1 1 24 24 TEE HN1 H 1 8.570 0.01 . . . . . P 24 TEE HN1 . 19619 1 stop_ save_