################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50377 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name barr1_5C _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 2 '2D 1H-1H COSY' . . . 50377 1 3 '2D 1H-1H TOCSY' . . . 50377 1 4 '2D 1H-1H NOESY' . . . 50377 1 5 '2D 1H-13C HSQC aliphatic' . . . 50377 1 6 '2D 1H-13C HSQC aromatic' . . . 50377 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 $software_2 . . 50377 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 1.942 0.002 . 1 . . . . . 0 ACE H1 . 50377 1 2 . 1 . 1 1 1 ACE H2 H 1 1.942 0.002 . 1 . . . . . 0 ACE H2 . 50377 1 3 . 1 . 1 1 1 ACE H3 H 1 1.942 0.002 . 1 . . . . . 0 ACE H3 . 50377 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.370 0.000 . 1 . . . . . 0 ACE CH3 . 50377 1 5 . 1 . 1 2 2 TYR H H 1 8.422 0.000 . 1 . . . . . 1 TYR H . 50377 1 6 . 1 . 1 2 2 TYR HA H 1 4.492 0.005 . 1 . . . . . 1 TYR HA . 50377 1 7 . 1 . 1 2 2 TYR HB2 H 1 3.056 0.005 . 2 . . . . . 1 TYR HB2 . 50377 1 8 . 1 . 1 2 2 TYR HB3 H 1 2.916 0.006 . 2 . . . . . 1 TYR HB3 . 50377 1 9 . 1 . 1 2 2 TYR HD1 H 1 7.139 0.001 . 1 . . . . . 1 TYR HD1 . 50377 1 10 . 1 . 1 2 2 TYR HD2 H 1 7.139 0.001 . 1 . . . . . 1 TYR HD2 . 50377 1 11 . 1 . 1 2 2 TYR HE1 H 1 6.834 0.001 . 1 . . . . . 1 TYR HE1 . 50377 1 12 . 1 . 1 2 2 TYR HE2 H 1 6.834 0.001 . 1 . . . . . 1 TYR HE2 . 50377 1 13 . 1 . 1 2 2 TYR CA C 13 58.531 0.000 . 1 . . . . . 1 TYR CA . 50377 1 14 . 1 . 1 2 2 TYR CB C 13 38.824 0.013 . 1 . . . . . 1 TYR CB . 50377 1 15 . 1 . 1 2 2 TYR CD1 C 13 133.226 0.006 . 1 . . . . . 1 TYR CD1 . 50377 1 16 . 1 . 1 2 2 TYR CD2 C 13 133.226 0.006 . 1 . . . . . 1 TYR CD2 . 50377 1 17 . 1 . 1 2 2 TYR CE1 C 13 118.213 0.000 . 1 . . . . . 1 TYR CE1 . 50377 1 18 . 1 . 1 2 2 TYR CE2 C 13 118.213 0.000 . 1 . . . . . 1 TYR CE2 . 50377 1 19 . 1 . 1 3 3 GLY H H 1 8.677 0.002 . 1 . . . . . 2 GLY H . 50377 1 20 . 1 . 1 3 3 GLY HA2 H 1 3.887 0.004 . 2 . . . . . 2 GLY HA2 . 50377 1 21 . 1 . 1 3 3 GLY HA3 H 1 3.887 0.004 . 2 . . . . . 2 GLY HA3 . 50377 1 22 . 1 . 1 3 3 GLY CA C 13 45.304 0.000 . 1 . . . . . 2 GLY CA . 50377 1 23 . 1 . 1 4 4 ARG H H 1 8.216 0.002 . 1 . . . . . 3 ARG H . 50377 1 24 . 1 . 1 4 4 ARG HA H 1 4.328 0.004 . 1 . . . . . 3 ARG HA . 50377 1 25 . 1 . 1 4 4 ARG HB2 H 1 1.897 0.002 . 2 . . . . . 3 ARG HB2 . 50377 1 26 . 1 . 1 4 4 ARG HB3 H 1 1.757 0.005 . 2 . . . . . 3 ARG HB3 . 50377 1 27 . 1 . 1 4 4 ARG HG2 H 1 1.595 0.015 . 2 . . . . . 3 ARG HG2 . 50377 1 28 . 1 . 1 4 4 ARG HG3 H 1 1.595 0.015 . 2 . . . . . 3 ARG HG3 . 50377 1 29 . 1 . 1 4 4 ARG HD2 H 1 3.194 0.004 . 2 . . . . . 3 ARG HD2 . 50377 1 30 . 1 . 1 4 4 ARG HD3 H 1 3.194 0.004 . 2 . . . . . 3 ARG HD3 . 50377 1 31 . 1 . 1 4 4 ARG HE H 1 7.520 0.001 . 1 . . . . . 3 ARG HE . 50377 1 32 . 1 . 1 4 4 ARG CA C 13 56.240 0.000 . 1 . . . . . 3 ARG CA . 50377 1 33 . 1 . 1 4 4 ARG CB C 13 30.761 0.000 . 1 . . . . . 3 ARG CB . 50377 1 34 . 1 . 1 4 4 ARG CG C 13 27.006 0.000 . 1 . . . . . 3 ARG CG . 50377 1 35 . 1 . 1 4 4 ARG CD C 13 43.230 0.000 . 1 . . . . . 3 ARG CD . 50377 1 36 . 1 . 1 5 5 GLU H H 1 8.828 0.001 . 1 . . . . . 4 GLU H . 50377 1 37 . 1 . 1 5 5 GLU HA H 1 4.265 0.003 . 1 . . . . . 4 GLU HA . 50377 1 38 . 1 . 1 5 5 GLU HB2 H 1 2.063 0.003 . 2 . . . . . 4 GLU HB2 . 50377 1 39 . 1 . 1 5 5 GLU HB3 H 1 1.933 0.004 . 2 . . . . . 4 GLU HB3 . 50377 1 40 . 1 . 1 5 5 GLU HG2 H 1 2.287 0.004 . 2 . . . . . 4 GLU HG2 . 50377 1 41 . 1 . 1 5 5 GLU HG3 H 1 2.287 0.004 . 2 . . . . . 4 GLU HG3 . 50377 1 42 . 1 . 1 5 5 GLU CA C 13 57.057 0.000 . 1 . . . . . 4 GLU CA . 50377 1 43 . 1 . 1 5 5 GLU CB C 13 29.849 0.012 . 1 . . . . . 4 GLU CB . 50377 1 44 . 1 . 1 5 5 GLU CG C 13 36.050 0.000 . 1 . . . . . 4 GLU CG . 50377 1 45 . 1 . 1 6 6 ASP H H 1 8.485 0.001 . 1 . . . . . 5 ASP H . 50377 1 46 . 1 . 1 6 6 ASP HA H 1 4.566 0.005 . 1 . . . . . 5 ASP HA . 50377 1 47 . 1 . 1 6 6 ASP HB2 H 1 2.718 0.002 . 2 . . . . . 5 ASP HB2 . 50377 1 48 . 1 . 1 6 6 ASP HB3 H 1 2.623 0.005 . 2 . . . . . 5 ASP HB3 . 50377 1 49 . 1 . 1 6 6 ASP CA C 13 54.392 0.000 . 1 . . . . . 5 ASP CA . 50377 1 50 . 1 . 1 6 6 ASP CB C 13 40.642 0.008 . 1 . . . . . 5 ASP CB . 50377 1 51 . 1 . 1 7 7 LEU H H 1 8.162 0.002 . 1 . . . . . 6 LEU H . 50377 1 52 . 1 . 1 7 7 LEU HA H 1 4.282 0.003 . 1 . . . . . 6 LEU HA . 50377 1 53 . 1 . 1 7 7 LEU HB2 H 1 1.546 0.005 . 2 . . . . . 6 LEU HB2 . 50377 1 54 . 1 . 1 7 7 LEU HB3 H 1 1.670 0.004 . 2 . . . . . 6 LEU HB3 . 50377 1 55 . 1 . 1 7 7 LEU HG H 1 1.607 0.011 . 1 . . . . . 6 LEU HG . 50377 1 56 . 1 . 1 7 7 LEU HD11 H 1 0.902 0.001 . 2 . . . . . 6 LEU QD1 . 50377 1 57 . 1 . 1 7 7 LEU HD12 H 1 0.902 0.001 . 2 . . . . . 6 LEU QD1 . 50377 1 58 . 1 . 1 7 7 LEU HD13 H 1 0.902 0.001 . 2 . . . . . 6 LEU QD1 . 50377 1 59 . 1 . 1 7 7 LEU HD21 H 1 0.825 0.002 . 2 . . . . . 6 LEU QD2 . 50377 1 60 . 1 . 1 7 7 LEU HD22 H 1 0.825 0.002 . 2 . . . . . 6 LEU QD2 . 50377 1 61 . 1 . 1 7 7 LEU HD23 H 1 0.825 0.002 . 2 . . . . . 6 LEU QD2 . 50377 1 62 . 1 . 1 7 7 LEU CA C 13 55.539 0.000 . 1 . . . . . 6 LEU CA . 50377 1 63 . 1 . 1 7 7 LEU CB C 13 42.386 0.027 . 1 . . . . . 6 LEU CB . 50377 1 64 . 1 . 1 7 7 LEU CG C 13 26.944 0.000 . 1 . . . . . 6 LEU CG . 50377 1 65 . 1 . 1 7 7 LEU CD1 C 13 25.050 0.000 . 1 . . . . . 6 LEU CD1 . 50377 1 66 . 1 . 1 7 7 LEU CD2 C 13 23.182 0.000 . 1 . . . . . 6 LEU CD2 . 50377 1 67 . 1 . 1 8 8 ASP H H 1 8.417 0.002 . 1 . . . . . 7 ASP H . 50377 1 68 . 1 . 1 8 8 ASP HA H 1 4.599 0.004 . 1 . . . . . 7 ASP HA . 50377 1 69 . 1 . 1 8 8 ASP HB2 H 1 2.729 0.003 . 2 . . . . . 7 ASP HB2 . 50377 1 70 . 1 . 1 8 8 ASP HB3 H 1 2.676 0.001 . 2 . . . . . 7 ASP HB3 . 50377 1 71 . 1 . 1 8 8 ASP CA C 13 54.502 0.000 . 1 . . . . . 7 ASP CA . 50377 1 72 . 1 . 1 8 8 ASP CB C 13 40.659 0.006 . 1 . . . . . 7 ASP CB . 50377 1 73 . 1 . 1 9 9 VAL H H 1 8.052 0.001 . 1 . . . . . 8 VAL H . 50377 1 74 . 1 . 1 9 9 VAL HA H 1 3.992 0.002 . 1 . . . . . 8 VAL HA . 50377 1 75 . 1 . 1 9 9 VAL HB H 1 2.149 0.003 . 1 . . . . . 8 VAL HB . 50377 1 76 . 1 . 1 9 9 VAL HG11 H 1 0.951 0.003 . 2 . . . . . 8 VAL QG1 . 50377 1 77 . 1 . 1 9 9 VAL HG12 H 1 0.951 0.003 . 2 . . . . . 8 VAL QG1 . 50377 1 78 . 1 . 1 9 9 VAL HG13 H 1 0.951 0.003 . 2 . . . . . 8 VAL QG1 . 50377 1 79 . 1 . 1 9 9 VAL HG21 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG2 . 50377 1 80 . 1 . 1 9 9 VAL HG22 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG2 . 50377 1 81 . 1 . 1 9 9 VAL HG23 H 1 0.927 0.001 . 2 . . . . . 8 VAL QG2 . 50377 1 82 . 1 . 1 9 9 VAL CA C 13 63.355 0.000 . 1 . . . . . 8 VAL CA . 50377 1 83 . 1 . 1 9 9 VAL CB C 13 32.291 0.000 . 1 . . . . . 8 VAL CB . 50377 1 84 . 1 . 1 9 9 VAL CG1 C 13 20.512 0.000 . 1 . . . . . 8 VAL CG1 . 50377 1 85 . 1 . 1 9 9 VAL CG2 C 13 21.125 0.000 . 1 . . . . . 8 VAL CG2 . 50377 1 86 . 1 . 1 10 10 LEU H H 1 8.276 0.001 . 1 . . . . . 9 LEU H . 50377 1 87 . 1 . 1 10 10 LEU HA H 1 4.292 0.003 . 1 . . . . . 9 LEU HA . 50377 1 88 . 1 . 1 10 10 LEU HB2 H 1 1.756 0.001 . 2 . . . . . 9 LEU HB2 . 50377 1 89 . 1 . 1 10 10 LEU HB3 H 1 1.568 0.003 . 2 . . . . . 9 LEU HB3 . 50377 1 90 . 1 . 1 10 10 LEU HG H 1 1.642 0.005 . 1 . . . . . 9 LEU HG . 50377 1 91 . 1 . 1 10 10 LEU HD11 H 1 0.911 0.002 . 2 . . . . . 9 LEU QD1 . 50377 1 92 . 1 . 1 10 10 LEU HD12 H 1 0.911 0.002 . 2 . . . . . 9 LEU QD1 . 50377 1 93 . 1 . 1 10 10 LEU HD13 H 1 0.911 0.002 . 2 . . . . . 9 LEU QD1 . 50377 1 94 . 1 . 1 10 10 LEU HD21 H 1 0.856 0.003 . 2 . . . . . 9 LEU QD2 . 50377 1 95 . 1 . 1 10 10 LEU HD22 H 1 0.856 0.003 . 2 . . . . . 9 LEU QD2 . 50377 1 96 . 1 . 1 10 10 LEU HD23 H 1 0.856 0.003 . 2 . . . . . 9 LEU QD2 . 50377 1 97 . 1 . 1 10 10 LEU CA C 13 55.727 0.000 . 1 . . . . . 9 LEU CA . 50377 1 98 . 1 . 1 10 10 LEU CB C 13 41.966 0.006 . 1 . . . . . 9 LEU CB . 50377 1 99 . 1 . 1 10 10 LEU CG C 13 26.960 0.000 . 1 . . . . . 9 LEU CG . 50377 1 100 . 1 . 1 10 10 LEU CD1 C 13 25.071 0.000 . 1 . . . . . 9 LEU CD1 . 50377 1 101 . 1 . 1 10 10 LEU CD2 C 13 23.043 0.000 . 1 . . . . . 9 LEU CD2 . 50377 1 102 . 1 . 1 11 11 GLY H H 1 8.300 0.004 . 1 . . . . . 10 GLY H . 50377 1 103 . 1 . 1 11 11 GLY HA2 H 1 3.932 0.004 . 2 . . . . . 10 GLY HA2 . 50377 1 104 . 1 . 1 11 11 GLY HA3 H 1 3.932 0.004 . 2 . . . . . 10 GLY HA3 . 50377 1 105 . 1 . 1 11 11 GLY CA C 13 45.772 0.000 . 1 . . . . . 10 GLY CA . 50377 1 106 . 1 . 1 12 12 LEU H H 1 8.218 0.003 . 1 . . . . . 11 LEU H . 50377 1 107 . 1 . 1 12 12 LEU HA H 1 4.339 0.005 . 1 . . . . . 11 LEU HA . 50377 1 108 . 1 . 1 12 12 LEU HB2 H 1 1.706 0.005 . 2 . . . . . 11 LEU HB2 . 50377 1 109 . 1 . 1 12 12 LEU HB3 H 1 1.567 0.004 . 2 . . . . . 11 LEU HB3 . 50377 1 110 . 1 . 1 12 12 LEU HG H 1 1.622 0.006 . 1 . . . . . 11 LEU HG . 50377 1 111 . 1 . 1 12 12 LEU HD11 H 1 0.933 0.003 . 2 . . . . . 11 LEU QD1 . 50377 1 112 . 1 . 1 12 12 LEU HD12 H 1 0.933 0.003 . 2 . . . . . 11 LEU QD1 . 50377 1 113 . 1 . 1 12 12 LEU HD13 H 1 0.933 0.003 . 2 . . . . . 11 LEU QD1 . 50377 1 114 . 1 . 1 12 12 LEU HD21 H 1 0.870 0.002 . 2 . . . . . 11 LEU QD2 . 50377 1 115 . 1 . 1 12 12 LEU HD22 H 1 0.870 0.002 . 2 . . . . . 11 LEU QD2 . 50377 1 116 . 1 . 1 12 12 LEU HD23 H 1 0.870 0.002 . 2 . . . . . 11 LEU QD2 . 50377 1 117 . 1 . 1 12 12 LEU CA C 13 55.699 0.000 . 1 . . . . . 11 LEU CA . 50377 1 118 . 1 . 1 12 12 LEU CB C 13 42.395 0.012 . 1 . . . . . 11 LEU CB . 50377 1 119 . 1 . 1 12 12 LEU CG C 13 26.929 0.000 . 1 . . . . . 11 LEU CG . 50377 1 120 . 1 . 1 12 12 LEU CD1 C 13 25.063 0.000 . 1 . . . . . 11 LEU CD1 . 50377 1 121 . 1 . 1 12 12 LEU CD2 C 13 23.148 0.000 . 1 . . . . . 11 LEU CD2 . 50377 1 122 . 1 . 1 13 13 THR H H 1 8.202 0.005 . 1 . . . . . 12 THR H . 50377 1 123 . 1 . 1 13 13 THR HA H 1 4.256 0.002 . 1 . . . . . 12 THR HA . 50377 1 124 . 1 . 1 13 13 THR HB H 1 4.138 0.002 . 1 . . . . . 12 THR HB . 50377 1 125 . 1 . 1 13 13 THR HG21 H 1 1.139 0.002 . 1 . . . . . 12 THR QG2 . 50377 1 126 . 1 . 1 13 13 THR HG22 H 1 1.139 0.002 . 1 . . . . . 12 THR QG2 . 50377 1 127 . 1 . 1 13 13 THR HG23 H 1 1.139 0.002 . 1 . . . . . 12 THR QG2 . 50377 1 128 . 1 . 1 13 13 THR CA C 13 62.370 0.000 . 1 . . . . . 12 THR CA . 50377 1 129 . 1 . 1 13 13 THR CB C 13 69.858 0.000 . 1 . . . . . 12 THR CB . 50377 1 130 . 1 . 1 13 13 THR CG2 C 13 21.559 0.000 . 1 . . . . . 12 THR CG2 . 50377 1 131 . 1 . 1 14 14 PHE H H 1 8.328 0.002 . 1 . . . . . 13 PHE H . 50377 1 132 . 1 . 1 14 14 PHE HA H 1 4.570 0.002 . 1 . . . . . 13 PHE HA . 50377 1 133 . 1 . 1 14 14 PHE HB2 H 1 3.093 0.001 . 2 . . . . . 13 PHE HB2 . 50377 1 134 . 1 . 1 14 14 PHE HB3 H 1 3.093 0.001 . 2 . . . . . 13 PHE HB3 . 50377 1 135 . 1 . 1 14 14 PHE HD1 H 1 7.251 0.002 . 1 . . . . . 13 PHE HD1 . 50377 1 136 . 1 . 1 14 14 PHE HD2 H 1 7.251 0.002 . 1 . . . . . 13 PHE HD2 . 50377 1 137 . 1 . 1 14 14 PHE HE1 H 1 7.345 0.002 . 1 . . . . . 13 PHE HE1 . 50377 1 138 . 1 . 1 14 14 PHE HE2 H 1 7.345 0.002 . 1 . . . . . 13 PHE HE2 . 50377 1 139 . 1 . 1 14 14 PHE HZ H 1 7.296 0.004 . 1 . . . . . 13 PHE HZ . 50377 1 140 . 1 . 1 14 14 PHE CA C 13 58.310 0.000 . 1 . . . . . 13 PHE CA . 50377 1 141 . 1 . 1 14 14 PHE CB C 13 39.505 0.000 . 1 . . . . . 13 PHE CB . 50377 1 142 . 1 . 1 14 14 PHE CD1 C 13 131.984 0.000 . 1 . . . . . 13 PHE CD1 . 50377 1 143 . 1 . 1 14 14 PHE CD2 C 13 131.984 0.000 . 1 . . . . . 13 PHE CD2 . 50377 1 144 . 1 . 1 14 14 PHE CE1 C 13 131.647 0.000 . 1 . . . . . 13 PHE CE1 . 50377 1 145 . 1 . 1 14 14 PHE CE2 C 13 131.647 0.000 . 1 . . . . . 13 PHE CE2 . 50377 1 146 . 1 . 1 14 14 PHE CZ C 13 130.125 0.000 . 1 . . . . . 13 PHE CZ . 50377 1 147 . 1 . 1 15 15 ARG H H 1 8.302 0.002 . 1 . . . . . 14 ARG H . 50377 1 148 . 1 . 1 15 15 ARG HA H 1 4.206 0.002 . 1 . . . . . 14 ARG HA . 50377 1 149 . 1 . 1 15 15 ARG HB2 H 1 1.812 0.002 . 2 . . . . . 14 ARG HB2 . 50377 1 150 . 1 . 1 15 15 ARG HB3 H 1 1.640 0.004 . 2 . . . . . 14 ARG HB3 . 50377 1 151 . 1 . 1 15 15 ARG HG2 H 1 1.558 0.007 . 2 . . . . . 14 ARG HG2 . 50377 1 152 . 1 . 1 15 15 ARG HG3 H 1 1.558 0.007 . 2 . . . . . 14 ARG HG3 . 50377 1 153 . 1 . 1 15 15 ARG HD2 H 1 3.149 0.003 . 2 . . . . . 14 ARG HD2 . 50377 1 154 . 1 . 1 15 15 ARG HD3 H 1 3.149 0.003 . 2 . . . . . 14 ARG HD3 . 50377 1 155 . 1 . 1 15 15 ARG HE H 1 7.229 0.001 . 1 . . . . . 14 ARG HE . 50377 1 156 . 1 . 1 15 15 ARG CA C 13 55.751 0.000 . 1 . . . . . 14 ARG CA . 50377 1 157 . 1 . 1 15 15 ARG CB C 13 30.758 0.012 . 1 . . . . . 14 ARG CB . 50377 1 158 . 1 . 1 15 15 ARG CG C 13 27.096 0.000 . 1 . . . . . 14 ARG CG . 50377 1 159 . 1 . 1 15 15 ARG CD C 13 43.260 0.000 . 1 . . . . . 14 ARG CD . 50377 1 160 . 1 . 1 16 16 NH2 HN1 H 1 6.841 0.001 . 2 . . . . . 15 NH2 HN1 . 50377 1 161 . 1 . 1 16 16 NH2 HN2 H 1 7.128 0.001 . 2 . . . . . 15 NH2 HN2 . 50377 1 stop_ save_ ################################### # 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_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50377 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name barr1_25C _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 $chem_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 8 '2D 1H-1H TOCSY' . . . 50377 2 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 $software_2 . . 50377 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 TYR H H 1 8.269 0.001 . 1 . . . . . 1 TYR H . 50377 2 2 . 1 . 1 2 2 TYR HA H 1 4.509 0.000 . 1 . . . . . 1 TYR HA . 50377 2 3 . 1 . 1 2 2 TYR HB2 H 1 3.058 0.000 . 2 . . . . . 1 TYR HB2 . 50377 2 4 . 1 . 1 2 2 TYR HB3 H 1 2.918 0.000 . 2 . . . . . 1 TYR HB3 . 50377 2 5 . 1 . 1 2 2 TYR HD1 H 1 7.144 0.000 . 1 . . . . . 1 TYR HD1 . 50377 2 6 . 1 . 1 2 2 TYR HD2 H 1 7.144 0.000 . 1 . . . . . 1 TYR HD2 . 50377 2 7 . 1 . 1 2 2 TYR HE1 H 1 6.843 0.001 . 1 . . . . . 1 TYR HE1 . 50377 2 8 . 1 . 1 2 2 TYR HE2 H 1 6.843 0.001 . 1 . . . . . 1 TYR HE2 . 50377 2 9 . 1 . 1 3 3 GLY H H 1 8.545 0.000 . 1 . . . . . 2 GLY H . 50377 2 10 . 1 . 1 3 3 GLY HA2 H 1 3.896 0.000 . 2 . . . . . 2 GLY HA2 . 50377 2 11 . 1 . 1 3 3 GLY HA3 H 1 3.896 0.000 . 2 . . . . . 2 GLY HA3 . 50377 2 12 . 1 . 1 4 4 ARG H H 1 8.098 0.009 . 1 . . . . . 3 ARG H . 50377 2 13 . 1 . 1 4 4 ARG HA H 1 4.328 0.000 . 1 . . . . . 3 ARG HA . 50377 2 14 . 1 . 1 4 4 ARG HB2 H 1 1.897 0.001 . 2 . . . . . 3 ARG HB2 . 50377 2 15 . 1 . 1 4 4 ARG HB3 H 1 1.754 0.000 . 2 . . . . . 3 ARG HB3 . 50377 2 16 . 1 . 1 4 4 ARG HG2 H 1 1.603 0.003 . 2 . . . . . 3 ARG HG2 . 50377 2 17 . 1 . 1 4 4 ARG HG3 H 1 1.603 0.003 . 2 . . . . . 3 ARG HG3 . 50377 2 18 . 1 . 1 4 4 ARG HD2 H 1 3.198 0.002 . 2 . . . . . 3 ARG HD2 . 50377 2 19 . 1 . 1 4 4 ARG HD3 H 1 3.198 0.002 . 2 . . . . . 3 ARG HD3 . 50377 2 20 . 1 . 1 4 4 ARG HE H 1 7.473 0.002 . 1 . . . . . 3 ARG HE . 50377 2 21 . 1 . 1 5 5 GLU H H 1 8.715 0.000 . 1 . . . . . 4 GLU H . 50377 2 22 . 1 . 1 5 5 GLU HA H 1 4.272 0.000 . 1 . . . . . 4 GLU HA . 50377 2 23 . 1 . 1 5 5 GLU HB2 H 1 2.065 0.000 . 2 . . . . . 4 GLU HB2 . 50377 2 24 . 1 . 1 5 5 GLU HB3 H 1 1.937 0.000 . 2 . . . . . 4 GLU HB3 . 50377 2 25 . 1 . 1 5 5 GLU HG2 H 1 2.285 0.000 . 2 . . . . . 4 GLU HG2 . 50377 2 26 . 1 . 1 5 5 GLU HG3 H 1 2.285 0.000 . 2 . . . . . 4 GLU HG3 . 50377 2 27 . 1 . 1 6 6 ASP H H 1 8.384 0.004 . 1 . . . . . 5 ASP H . 50377 2 28 . 1 . 1 6 6 ASP HA H 1 4.575 0.000 . 1 . . . . . 5 ASP HA . 50377 2 29 . 1 . 1 6 6 ASP HB2 H 1 2.711 0.000 . 2 . . . . . 5 ASP HB2 . 50377 2 30 . 1 . 1 6 6 ASP HB3 H 1 2.629 0.000 . 2 . . . . . 5 ASP HB3 . 50377 2 31 . 1 . 1 7 7 LEU H H 1 8.027 0.001 . 1 . . . . . 6 LEU H . 50377 2 32 . 1 . 1 7 7 LEU HA H 1 4.279 0.000 . 1 . . . . . 6 LEU HA . 50377 2 33 . 1 . 1 7 7 LEU HB2 H 1 1.557 0.000 . 2 . . . . . 6 LEU HB2 . 50377 2 34 . 1 . 1 7 7 LEU HB3 H 1 1.661 0.000 . 2 . . . . . 6 LEU HB3 . 50377 2 35 . 1 . 1 7 7 LEU HG H 1 1.623 0.000 . 1 . . . . . 6 LEU HG . 50377 2 36 . 1 . 1 7 7 LEU HD11 H 1 0.901 0.000 . 2 . . . . . 6 LEU QD1 . 50377 2 37 . 1 . 1 7 7 LEU HD12 H 1 0.901 0.000 . 2 . . . . . 6 LEU QD1 . 50377 2 38 . 1 . 1 7 7 LEU HD13 H 1 0.901 0.000 . 2 . . . . . 6 LEU QD1 . 50377 2 39 . 1 . 1 7 7 LEU HD21 H 1 0.825 0.000 . 2 . . . . . 6 LEU QD2 . 50377 2 40 . 1 . 1 7 7 LEU HD22 H 1 0.825 0.000 . 2 . . . . . 6 LEU QD2 . 50377 2 41 . 1 . 1 7 7 LEU HD23 H 1 0.825 0.000 . 2 . . . . . 6 LEU QD2 . 50377 2 42 . 1 . 1 8 8 ASP H H 1 8.326 0.002 . 1 . . . . . 7 ASP H . 50377 2 43 . 1 . 1 8 8 ASP HA H 1 4.601 0.000 . 1 . . . . . 7 ASP HA . 50377 2 44 . 1 . 1 8 8 ASP HB2 H 1 2.730 0.000 . 2 . . . . . 7 ASP HB2 . 50377 2 45 . 1 . 1 8 8 ASP HB3 H 1 2.667 0.000 . 2 . . . . . 7 ASP HB3 . 50377 2 46 . 1 . 1 9 9 VAL H H 1 7.924 0.002 . 1 . . . . . 8 VAL H . 50377 2 47 . 1 . 1 9 9 VAL HA H 1 4.014 0.000 . 1 . . . . . 8 VAL HA . 50377 2 48 . 1 . 1 9 9 VAL HB H 1 2.153 0.000 . 1 . . . . . 8 VAL HB . 50377 2 49 . 1 . 1 9 9 VAL HG11 H 1 0.956 0.000 . 2 . . . . . 8 VAL QG1 . 50377 2 50 . 1 . 1 9 9 VAL HG12 H 1 0.956 0.000 . 2 . . . . . 8 VAL QG1 . 50377 2 51 . 1 . 1 9 9 VAL HG13 H 1 0.956 0.000 . 2 . . . . . 8 VAL QG1 . 50377 2 52 . 1 . 1 9 9 VAL HG21 H 1 0.916 0.000 . 2 . . . . . 8 VAL QG2 . 50377 2 53 . 1 . 1 9 9 VAL HG22 H 1 0.916 0.000 . 2 . . . . . 8 VAL QG2 . 50377 2 54 . 1 . 1 9 9 VAL HG23 H 1 0.916 0.000 . 2 . . . . . 8 VAL QG2 . 50377 2 55 . 1 . 1 10 10 LEU H H 1 8.140 0.003 . 1 . . . . . 9 LEU H . 50377 2 56 . 1 . 1 10 10 LEU HA H 1 4.285 0.000 . 1 . . . . . 9 LEU HA . 50377 2 57 . 1 . 1 10 10 LEU HB2 H 1 1.746 0.000 . 2 . . . . . 9 LEU HB2 . 50377 2 58 . 1 . 1 10 10 LEU HB3 H 1 1.574 0.000 . 2 . . . . . 9 LEU HB3 . 50377 2 59 . 1 . 1 10 10 LEU HG H 1 1.655 0.000 . 1 . . . . . 9 LEU HG . 50377 2 60 . 1 . 1 10 10 LEU HD11 H 1 0.908 0.000 . 2 . . . . . 9 LEU QD1 . 50377 2 61 . 1 . 1 10 10 LEU HD12 H 1 0.908 0.000 . 2 . . . . . 9 LEU QD1 . 50377 2 62 . 1 . 1 10 10 LEU HD13 H 1 0.908 0.000 . 2 . . . . . 9 LEU QD1 . 50377 2 63 . 1 . 1 10 10 LEU HD21 H 1 0.856 0.000 . 2 . . . . . 9 LEU QD2 . 50377 2 64 . 1 . 1 10 10 LEU HD22 H 1 0.856 0.000 . 2 . . . . . 9 LEU QD2 . 50377 2 65 . 1 . 1 10 10 LEU HD23 H 1 0.856 0.000 . 2 . . . . . 9 LEU QD2 . 50377 2 66 . 1 . 1 11 11 GLY H H 1 8.208 0.000 . 1 . . . . . 10 GLY H . 50377 2 67 . 1 . 1 11 11 GLY HA2 H 1 3.934 0.000 . 2 . . . . . 10 GLY HA2 . 50377 2 68 . 1 . 1 11 11 GLY HA3 H 1 3.934 0.000 . 2 . . . . . 10 GLY HA3 . 50377 2 69 . 1 . 1 12 12 LEU H H 1 8.082 0.010 . 1 . . . . . 11 LEU H . 50377 2 70 . 1 . 1 12 12 LEU HA H 1 4.338 0.000 . 1 . . . . . 11 LEU HA . 50377 2 71 . 1 . 1 12 12 LEU HB2 H 1 1.692 0.000 . 2 . . . . . 11 LEU HB2 . 50377 2 72 . 1 . 1 12 12 LEU HB3 H 1 1.569 0.000 . 2 . . . . . 11 LEU HB3 . 50377 2 73 . 1 . 1 12 12 LEU HG H 1 1.625 0.000 . 1 . . . . . 11 LEU HG . 50377 2 74 . 1 . 1 12 12 LEU HD21 H 1 0.872 0.000 . 2 . . . . . 11 LEU QD2 . 50377 2 75 . 1 . 1 12 12 LEU HD22 H 1 0.872 0.000 . 2 . . . . . 11 LEU QD2 . 50377 2 76 . 1 . 1 12 12 LEU HD23 H 1 0.872 0.000 . 2 . . . . . 11 LEU QD2 . 50377 2 77 . 1 . 1 13 13 THR H H 1 8.075 0.000 . 1 . . . . . 12 THR H . 50377 2 78 . 1 . 1 13 13 THR HA H 1 4.251 0.000 . 1 . . . . . 12 THR HA . 50377 2 79 . 1 . 1 13 13 THR HB H 1 4.134 0.000 . 1 . . . . . 12 THR HB . 50377 2 80 . 1 . 1 13 13 THR HG21 H 1 1.131 0.000 . 1 . . . . . 12 THR QG2 . 50377 2 81 . 1 . 1 13 13 THR HG22 H 1 1.131 0.000 . 1 . . . . . 12 THR QG2 . 50377 2 82 . 1 . 1 13 13 THR HG23 H 1 1.131 0.000 . 1 . . . . . 12 THR QG2 . 50377 2 83 . 1 . 1 14 14 PHE H H 1 8.175 0.000 . 1 . . . . . 13 PHE H . 50377 2 84 . 1 . 1 14 14 PHE HA H 1 4.593 0.000 . 1 . . . . . 13 PHE HA . 50377 2 85 . 1 . 1 14 14 PHE HB2 H 1 3.096 0.000 . 2 . . . . . 13 PHE HB2 . 50377 2 86 . 1 . 1 14 14 PHE HB3 H 1 3.096 0.000 . 2 . . . . . 13 PHE HB3 . 50377 2 87 . 1 . 1 14 14 PHE HD1 H 1 7.258 0.002 . 1 . . . . . 13 PHE HD1 . 50377 2 88 . 1 . 1 14 14 PHE HD2 H 1 7.258 0.002 . 1 . . . . . 13 PHE HD2 . 50377 2 89 . 1 . 1 14 14 PHE HE1 H 1 7.342 0.003 . 1 . . . . . 13 PHE HE1 . 50377 2 90 . 1 . 1 14 14 PHE HE2 H 1 7.342 0.003 . 1 . . . . . 13 PHE HE2 . 50377 2 91 . 1 . 1 14 14 PHE HZ H 1 7.306 0.003 . 1 . . . . . 13 PHE HZ . 50377 2 92 . 1 . 1 15 15 ARG H H 1 8.160 0.001 . 1 . . . . . 14 ARG H . 50377 2 93 . 1 . 1 15 15 ARG HA H 1 4.222 0.000 . 1 . . . . . 14 ARG HA . 50377 2 94 . 1 . 1 15 15 ARG HB2 H 1 1.820 0.000 . 2 . . . . . 14 ARG HB2 . 50377 2 95 . 1 . 1 15 15 ARG HB3 H 1 1.656 0.001 . 2 . . . . . 14 ARG HB3 . 50377 2 96 . 1 . 1 15 15 ARG HG2 H 1 1.560 0.000 . 2 . . . . . 14 ARG HG2 . 50377 2 97 . 1 . 1 15 15 ARG HG3 H 1 1.560 0.000 . 2 . . . . . 14 ARG HG3 . 50377 2 98 . 1 . 1 15 15 ARG HD2 H 1 3.156 0.000 . 2 . . . . . 14 ARG HD2 . 50377 2 99 . 1 . 1 15 15 ARG HD3 H 1 3.156 0.000 . 2 . . . . . 14 ARG HD3 . 50377 2 100 . 1 . 1 15 15 ARG HE H 1 7.177 0.000 . 1 . . . . . 14 ARG HE . 50377 2 101 . 1 . 1 16 16 NH2 HN1 H 1 6.894 0.001 . 2 . . . . . 15 NH2 HN1 . 50377 2 102 . 1 . 1 16 16 NH2 HN2 H 1 7.024 0.001 . 2 . . . . . 15 NH2 HN2 . 50377 2 stop_ save_