################################### # 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 53355 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CrsL_complex.shifts _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 6 '2D 1H-15N HSQC' . . . 53355 1 7 '3D CBCA(CO)NH' . . . 53355 1 8 '3D HNCACB' . . . 53355 1 9 '3D HNCA' . . . 53355 1 10 '3D 1H-15N NOESY' . . . 53355 1 11 '3D 1H-15N TOCSY' . . . 53355 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 1 $software_1 . . 53355 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 2 2 PRO CA C 13 62.95 . . . . . . . . 2 P CA . 53355 1 2 . 1 . 1 2 2 PRO CB C 13 34.59 . . . . . . . . 2 P CB . 53355 1 3 . 1 . 1 3 3 ALA H H 1 8.566 . . . . . . . . 3 A H . 53355 1 4 . 1 . 1 3 3 ALA CA C 13 52.79 . . . . . . . . 3 A CA . 53355 1 5 . 1 . 1 3 3 ALA CB C 13 19.59 . . . . . . . . 3 A CB . 53355 1 6 . 1 . 1 3 3 ALA N N 15 124.5 . . . . . . . . 3 A N . 53355 1 7 . 1 . 1 4 4 LYS H H 1 8.423 . . . . . . . . 4 K H . 53355 1 8 . 1 . 1 4 4 LYS CA C 13 56.37 . . . . . . . . 4 K CA . 53355 1 9 . 1 . 1 4 4 LYS CB C 13 33.26 . . . . . . . . 4 K CB . 53355 1 10 . 1 . 1 4 4 LYS N N 15 121.2 . . . . . . . . 4 K N . 53355 1 11 . 1 . 1 5 5 THR H H 1 8.185 . . . . . . . . 5 T H . 53355 1 12 . 1 . 1 5 5 THR CA C 13 61.55 . . . . . . . . 5 T CA . 53355 1 13 . 1 . 1 5 5 THR N N 15 118.3 . . . . . . . . 5 T N . 53355 1 14 . 1 . 1 6 6 ASP H H 1 8.359 . . . . . . . . 6 D H . 53355 1 15 . 1 . 1 6 6 ASP HB2 H 1 2.738 . . . . . . . . 6 D HB2 . 53355 1 16 . 1 . 1 6 6 ASP HB3 H 1 2.498 . . . . . . . . 6 D HB3 . 53355 1 17 . 1 . 1 6 6 ASP CA C 13 52.26 . . . . . . . . 6 D CA . 53355 1 18 . 1 . 1 6 6 ASP CB C 13 41.77 . . . . . . . . 6 D CB . 53355 1 19 . 1 . 1 6 6 ASP N N 15 124.7 . . . . . . . . 6 D N . 53355 1 20 . 1 . 1 7 7 PRO HA H 1 3.772 . . . . . . . . 7 P HA . 53355 1 21 . 1 . 1 7 7 PRO CA C 13 63.85 . . . . . . . . 7 P CA . 53355 1 22 . 1 . 1 7 7 PRO CB C 13 32.19 . . . . . . . . 7 P CB . 53355 1 23 . 1 . 1 8 8 ALA H H 1 8.383 . . . . . . . . 8 A H . 53355 1 24 . 1 . 1 8 8 ALA HA H 1 4.280 . . . . . . . . 8 A HA . 53355 1 25 . 1 . 1 8 8 ALA HB1 H 1 1.335 . . . . . . . . 8 A HB . 53355 1 26 . 1 . 1 8 8 ALA HB2 H 1 1.335 . . . . . . . . 8 A HB . 53355 1 27 . 1 . 1 8 8 ALA HB3 H 1 1.335 . . . . . . . . 8 A HB . 53355 1 28 . 1 . 1 8 8 ALA CA C 13 52.66 . . . . . . . . 8 A CA . 53355 1 29 . 1 . 1 8 8 ALA CB C 13 19.24 . . . . . . . . 8 A CB . 53355 1 30 . 1 . 1 8 8 ALA N N 15 122.0 . . . . . . . . 8 A N . 53355 1 31 . 1 . 1 9 9 ASP H H 1 8.009 . . . . . . . . 9 D H . 53355 1 32 . 1 . 1 9 9 ASP HB2 H 1 2.740 . . . . . . . . 9 D HB2 . 53355 1 33 . 1 . 1 9 9 ASP HB3 H 1 2.585 . . . . . . . . 9 D HB3 . 53355 1 34 . 1 . 1 9 9 ASP CA C 13 54.31 . . . . . . . . 9 D CA . 53355 1 35 . 1 . 1 9 9 ASP CB C 13 41.48 . . . . . . . . 9 D CB . 53355 1 36 . 1 . 1 9 9 ASP N N 15 118.8 . . . . . . . . 9 D N . 53355 1 37 . 1 . 1 10 10 LEU H H 1 8.096 . . . . . . . . 10 L H . 53355 1 38 . 1 . 1 10 10 LEU CA C 13 55.38 . . . . . . . . 10 L CA . 53355 1 39 . 1 . 1 10 10 LEU CB C 13 42.43 . . . . . . . . 10 L CB . 53355 1 40 . 1 . 1 10 10 LEU N N 15 122.5 . . . . . . . . 10 L N . 53355 1 41 . 1 . 1 11 11 GLY H H 1 8.264 . . . . . . . . 11 G H . 53355 1 42 . 1 . 1 11 11 GLY HA2 H 1 3.888 . . . . . . . . 11 G HA2 . 53355 1 43 . 1 . 1 11 11 GLY CA C 13 45.22 . . . . . . . . 11 G CA . 53355 1 44 . 1 . 1 11 11 GLY N N 15 108.2 . . . . . . . . 11 G N . 53355 1 45 . 1 . 1 12 12 ASP H H 1 8.179 . . . . . . . . 12 D H . 53355 1 46 . 1 . 1 12 12 ASP HB2 H 1 2.646 . . . . . . . . 12 D HB2 . 53355 1 47 . 1 . 1 12 12 ASP HB3 H 1 2.489 . . . . . . . . 12 D HB3 . 53355 1 48 . 1 . 1 12 12 ASP CA C 13 54.35 . . . . . . . . 12 D CA . 53355 1 49 . 1 . 1 12 12 ASP CB C 13 41.54 . . . . . . . . 12 D CB . 53355 1 50 . 1 . 1 12 12 ASP N N 15 120.1 . . . . . . . . 12 D N . 53355 1 51 . 1 . 1 13 13 VAL H H 1 8.100 . . . . . . . . 13 V H . 53355 1 52 . 1 . 1 13 13 VAL HB H 1 1.986 . . . . . . . . 13 V HB . 53355 1 53 . 1 . 1 13 13 VAL CA C 13 61.78 . . . . . . . . 13 V CA . 53355 1 54 . 1 . 1 13 13 VAL CB C 13 33.17 . . . . . . . . 13 V CB . 53355 1 55 . 1 . 1 13 13 VAL N N 15 120.1 . . . . . . . . 13 V N . 53355 1 56 . 1 . 1 14 14 GLU H H 1 8.400 . . . . . . . . 14 E H . 53355 1 57 . 1 . 1 14 14 GLU CA C 13 54.36 . . . . . . . . 14 E CA . 53355 1 58 . 1 . 1 14 14 GLU CB C 13 29.98 . . . . . . . . 14 E CB . 53355 1 59 . 1 . 1 14 14 GLU N N 15 127.3 . . . . . . . . 14 E N . 53355 1 60 . 1 . 1 15 15 PRO CA C 13 62.77 . . . . . . . . 15 P CA . 53355 1 61 . 1 . 1 15 15 PRO CB C 13 32.30 . . . . . . . . 15 P CB . 53355 1 62 . 1 . 1 16 16 LEU H H 1 8.312 . . . . . . . . 16 L H . 53355 1 63 . 1 . 1 16 16 LEU CA C 13 54.65 . . . . . . . . 16 L CA . 53355 1 64 . 1 . 1 16 16 LEU CB C 13 42.75 . . . . . . . . 16 L CB . 53355 1 65 . 1 . 1 16 16 LEU N N 15 122.8 . . . . . . . . 16 L N . 53355 1 66 . 1 . 1 17 17 ALA H H 1 8.487 . . . . . . . . 17 A H . 53355 1 67 . 1 . 1 17 17 ALA CA C 13 52.12 . . . . . . . . 17 A CA . 53355 1 68 . 1 . 1 17 17 ALA CB C 13 19.58 . . . . . . . . 17 A CB . 53355 1 69 . 1 . 1 17 17 ALA N N 15 127.0 . . . . . . . . 17 A N . 53355 1 70 . 1 . 1 18 18 ASP H H 1 8.572 . . . . . . . . 18 D H . 53355 1 71 . 1 . 1 18 18 ASP CA C 13 56.67 . . . . . . . . 18 D CA . 53355 1 72 . 1 . 1 18 18 ASP N N 15 121.5 . . . . . . . . 18 D N . 53355 1 73 . 1 . 1 19 19 ASP H H 1 8.744 . . . . . . . . 19 D H . 53355 1 74 . 1 . 1 19 19 ASP CA C 13 56.38 . . . . . . . . 19 D CA . 53355 1 75 . 1 . 1 19 19 ASP N N 15 119.3 . . . . . . . . 19 D N . 53355 1 76 . 1 . 1 20 20 THR H H 1 7.650 . . . . . . . . 20 T H . 53355 1 77 . 1 . 1 20 20 THR CA C 13 65.92 . . . . . . . . 20 T CA . 53355 1 78 . 1 . 1 20 20 THR N N 15 118.2 . . . . . . . . 20 T N . 53355 1 79 . 1 . 1 21 21 ALA H H 1 8.192 . . . . . . . . 21 A H . 53355 1 80 . 1 . 1 21 21 ALA CA C 13 55.70 . . . . . . . . 21 A CA . 53355 1 81 . 1 . 1 21 21 ALA N N 15 122.8 . . . . . . . . 21 A N . 53355 1 82 . 1 . 1 22 22 SER H H 1 8.256 . . . . . . . . 22 S H . 53355 1 83 . 1 . 1 22 22 SER CA C 13 62.07 . . . . . . . . 22 S CA . 53355 1 84 . 1 . 1 22 22 SER N N 15 112.7 . . . . . . . . 22 S N . 53355 1 85 . 1 . 1 23 23 GLN H H 1 7.846 . . . . . . . . 23 Q H . 53355 1 86 . 1 . 1 23 23 GLN CA C 13 58.56 . . . . . . . . 23 Q CA . 53355 1 87 . 1 . 1 23 23 GLN N N 15 121.4 . . . . . . . . 23 Q N . 53355 1 88 . 1 . 1 24 24 ALA H H 1 8.360 . . . . . . . . 24 A H . 53355 1 89 . 1 . 1 24 24 ALA CA C 13 55.58 . . . . . . . . 24 A CA . 53355 1 90 . 1 . 1 24 24 ALA N N 15 120.3 . . . . . . . . 24 A N . 53355 1 91 . 1 . 1 25 25 ARG H H 1 8.451 . . . . . . . . 25 R H . 53355 1 92 . 1 . 1 25 25 ARG CA C 13 60.76 . . . . . . . . 25 R CA . 53355 1 93 . 1 . 1 25 25 ARG N N 15 116.4 . . . . . . . . 25 R N . 53355 1 94 . 1 . 1 26 26 ARG H H 1 7.249 . . . . . . . . 26 R H . 53355 1 95 . 1 . 1 26 26 ARG CA C 13 59.89 . . . . . . . . 26 R CA . 53355 1 96 . 1 . 1 26 26 ARG N N 15 116.9 . . . . . . . . 26 R N . 53355 1 97 . 1 . 1 27 27 VAL H H 1 7.662 . . . . . . . . 27 V H . 53355 1 98 . 1 . 1 27 27 VAL CA C 13 67.00 . . . . . . . . 27 V CA . 53355 1 99 . 1 . 1 27 27 VAL N N 15 121.8 . . . . . . . . 27 V N . 53355 1 100 . 1 . 1 28 28 VAL H H 1 8.535 . . . . . . . . 28 V H . 53355 1 101 . 1 . 1 28 28 VAL CA C 13 66.71 . . . . . . . . 28 V CA . 53355 1 102 . 1 . 1 28 28 VAL N N 15 120.1 . . . . . . . . 28 V N . 53355 1 103 . 1 . 1 29 29 ALA H H 1 8.007 . . . . . . . . 29 A H . 53355 1 104 . 1 . 1 29 29 ALA CA C 13 55.00 . . . . . . . . 29 A CA . 53355 1 105 . 1 . 1 29 29 ALA N N 15 118.0 . . . . . . . . 29 A N . 53355 1 106 . 1 . 1 30 30 THR H H 1 7.383 . . . . . . . . 30 T H . 53355 1 107 . 1 . 1 30 30 THR CA C 13 66.74 . . . . . . . . 30 T CA . 53355 1 108 . 1 . 1 30 30 THR N N 15 111.1 . . . . . . . . 30 T N . 53355 1 109 . 1 . 1 31 31 TYR H H 1 7.103 . . . . . . . . 31 Y H . 53355 1 110 . 1 . 1 31 31 TYR CA C 13 60.09 . . . . . . . . 31 Y CA . 53355 1 111 . 1 . 1 31 31 TYR N N 15 119.3 . . . . . . . . 31 Y N . 53355 1 112 . 1 . 1 32 32 ALA H H 1 7.712 . . . . . . . . 32 A H . 53355 1 113 . 1 . 1 32 32 ALA CA C 13 51.71 . . . . . . . . 32 A CA . 53355 1 114 . 1 . 1 32 32 ALA N N 15 123.1 . . . . . . . . 32 A N . 53355 1 115 . 1 . 1 33 33 THR H H 1 9.566 . . . . . . . . 33 T H . 53355 1 116 . 1 . 1 33 33 THR CA C 13 65.25 . . . . . . . . 33 T CA . 53355 1 117 . 1 . 1 33 33 THR N N 15 116.6 . . . . . . . . 33 T N . 53355 1 118 . 1 . 1 34 34 ASP H H 1 7.272 . . . . . . . . 34 D H . 53355 1 119 . 1 . 1 34 34 ASP CA C 13 52.40 . . . . . . . . 34 D CA . 53355 1 120 . 1 . 1 34 34 ASP N N 15 114.6 . . . . . . . . 34 D N . 53355 1 121 . 1 . 1 36 36 ASP H H 1 8.152 . . . . . . . . 36 D H . 53355 1 122 . 1 . 1 36 36 ASP CA C 13 57.78 . . . . . . . . 36 D CA . 53355 1 123 . 1 . 1 36 36 ASP N N 15 119.6 . . . . . . . . 36 D N . 53355 1 124 . 1 . 1 45 45 LEU H H 1 7.729 . . . . . . . . 45 L H . 53355 1 125 . 1 . 1 45 45 LEU CA C 13 55.80 . . . . . . . . 45 L CA . 53355 1 126 . 1 . 1 45 45 LEU N N 15 115.8 . . . . . . . . 45 L N . 53355 1 127 . 1 . 1 46 46 GLY H H 1 7.615 . . . . . . . . 46 G H . 53355 1 128 . 1 . 1 46 46 GLY CA C 13 45.93 . . . . . . . . 46 G CA . 53355 1 129 . 1 . 1 46 46 GLY N N 15 107.2 . . . . . . . . 46 G N . 53355 1 130 . 1 . 1 47 47 ILE H H 1 7.779 . . . . . . . . 47 I H . 53355 1 131 . 1 . 1 47 47 ILE CA C 13 60.07 . . . . . . . . 47 I CA . 53355 1 132 . 1 . 1 47 47 ILE N N 15 111.0 . . . . . . . . 47 I N . 53355 1 133 . 1 . 1 48 48 GLY H H 1 8.213 . . . . . . . . 48 G H . 53355 1 134 . 1 . 1 48 48 GLY CA C 13 44.71 . . . . . . . . 48 G CA . 53355 1 135 . 1 . 1 48 48 GLY N N 15 111.2 . . . . . . . . 48 G N . 53355 1 136 . 1 . 1 49 49 PRO CA C 13 69.07 . . . . . . . . 49 P CA . 53355 1 137 . 1 . 1 50 50 SER H H 1 8.404 . . . . . . . . 50 S H . 53355 1 138 . 1 . 1 50 50 SER CA C 13 62.76 . . . . . . . . 50 S CA . 53355 1 139 . 1 . 1 50 50 SER CB C 13 69.70 . . . . . . . . 50 S CB . 53355 1 140 . 1 . 1 50 50 SER N N 15 118.0 . . . . . . . . 50 S N . 53355 1 141 . 1 . 1 51 51 LYS H H 1 8.307 . . . . . . . . 51 K H . 53355 1 142 . 1 . 1 51 51 LYS CA C 13 56.87 . . . . . . . . 51 K CA . 53355 1 143 . 1 . 1 51 51 LYS CB C 13 33.20 . . . . . . . . 51 K CB . 53355 1 144 . 1 . 1 51 51 LYS N N 15 123.8 . . . . . . . . 51 K N . 53355 1 145 . 1 . 1 52 52 THR H H 1 8.128 . . . . . . . . 52 T H . 53355 1 146 . 1 . 1 52 52 THR CA C 13 62.85 . . . . . . . . 52 T CA . 53355 1 147 . 1 . 1 52 52 THR CB C 13 69.76 . . . . . . . . 52 T CB . 53355 1 148 . 1 . 1 52 52 THR N N 15 115.1 . . . . . . . . 52 T N . 53355 1 149 . 1 . 1 53 53 GLU H H 1 8.242 . . . . . . . . 53 E H . 53355 1 150 . 1 . 1 53 53 GLU HA H 1 4.216 . . . . . . . . 53 E HA . 53355 1 151 . 1 . 1 53 53 GLU HB3 H 1 1.951 . . . . . . . . 53 E HB3 . 53355 1 152 . 1 . 1 53 53 GLU HG2 H 1 2.199 . . . . . . . . 53 E HG2 . 53355 1 153 . 1 . 1 53 53 GLU CA C 13 57.07 . . . . . . . . 53 E CA . 53355 1 154 . 1 . 1 53 53 GLU CB C 13 30.63 . . . . . . . . 53 E CB . 53355 1 155 . 1 . 1 53 53 GLU N N 15 123.7 . . . . . . . . 53 E N . 53355 1 156 . 1 . 1 54 54 VAL H H 1 8.104 . . . . . . . . 54 V H . 53355 1 157 . 1 . 1 54 54 VAL CA C 13 62.85 . . . . . . . . 54 V CA . 53355 1 158 . 1 . 1 54 54 VAL CB C 13 32.72 . . . . . . . . 54 V CB . 53355 1 159 . 1 . 1 54 54 VAL N N 15 121.3 . . . . . . . . 54 V N . 53355 1 160 . 1 . 1 55 55 LEU H H 1 8.209 . . . . . . . . 55 L H . 53355 1 161 . 1 . 1 55 55 LEU CA C 13 55.28 . . . . . . . . 55 L CA . 53355 1 162 . 1 . 1 55 55 LEU CB C 13 42.50 . . . . . . . . 55 L CB . 53355 1 163 . 1 . 1 55 55 LEU N N 15 125.5 . . . . . . . . 55 L N . 53355 1 164 . 1 . 1 56 56 GLU H H 1 8.247 . . . . . . . . 56 E H . 53355 1 165 . 1 . 1 56 56 GLU CA C 13 56.79 . . . . . . . . 56 E CA . 53355 1 166 . 1 . 1 56 56 GLU CB C 13 30.57 . . . . . . . . 56 E CB . 53355 1 167 . 1 . 1 56 56 GLU N N 15 121.2 . . . . . . . . 56 E N . 53355 1 168 . 1 . 1 60 60 HIS H H 1 8.127 . . . . . . . . 60 H H . 53355 1 169 . 1 . 1 60 60 HIS CA C 13 56.62 . . . . . . . . 60 H CA . 53355 1 170 . 1 . 1 60 60 HIS CB C 13 30.99 . . . . . . . . 60 H CB . 53355 1 171 . 1 . 1 60 60 HIS N N 15 119.9 . . . . . . . . 60 H N . 53355 1 stop_ save_