################################### # 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 52099 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name M2 _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 1 '3D (H)NCACB' . . . 52099 1 2 '3D (H)NCACO' . . . 52099 1 3 '3D (H)NCOCA' . . . 52099 1 4 '3D (H)CANCO' . . . 52099 1 5 '2D (H)NCACX' . . . 52099 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 . . 52099 1 2 $software_2 . . 52099 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 11 11 VAL C C 13 178.03 0.19 . 1 . . . . . 28 VAL C . 52099 1 2 . 1 . 1 12 12 ALA C C 13 178.47 0.13 . 1 . . . . . 29 ALA C . 52099 1 3 . 1 . 1 12 12 ALA CA C 13 55.36 0.11 . 1 . . . . . 29 ALA CA . 52099 1 4 . 1 . 1 12 12 ALA CB C 13 18.22 0.05 . 1 . . . . . 29 ALA CB . 52099 1 5 . 1 . 1 12 12 ALA N N 15 119.93 0.04 . 1 . . . . . 29 ALA N . 52099 1 6 . 1 . 1 13 13 ALA C C 13 178.47 0.03 . 1 . . . . . 30 ALA C . 52099 1 7 . 1 . 1 13 13 ALA CA C 13 54.89 0.22 . 1 . . . . . 30 ALA CA . 52099 1 8 . 1 . 1 13 13 ALA CB C 13 18.06 0.18 . 1 . . . . . 30 ALA CB . 52099 1 9 . 1 . 1 13 13 ALA N N 15 117.63 0.10 . 1 . . . . . 30 ALA N . 52099 1 10 . 1 . 1 14 14 SER C C 13 175.20 0.06 . 1 . . . . . 31 SER C . 52099 1 11 . 1 . 1 14 14 SER CA C 13 62.31 0.14 . 1 . . . . . 31 SER CA . 52099 1 12 . 1 . 1 14 14 SER CB C 13 65.38 0.10 . 1 . . . . . 31 SER CB . 52099 1 13 . 1 . 1 14 14 SER N N 15 112.54 0.06 . 1 . . . . . 31 SER N . 52099 1 14 . 1 . 1 15 15 ILE C C 13 177.05 0.13 . 1 . . . . . 32 ILE C . 52099 1 15 . 1 . 1 15 15 ILE CA C 13 63.25 0.18 . 1 . . . . . 32 ILE CA . 52099 1 16 . 1 . 1 15 15 ILE CB C 13 37.03 0.10 . 1 . . . . . 32 ILE CB . 52099 1 17 . 1 . 1 15 15 ILE N N 15 120.26 0.22 . 1 . . . . . 32 ILE N . 52099 1 18 . 1 . 1 16 16 ILE C C 13 176.99 0.08 . 1 . . . . . 33 ILE C . 52099 1 19 . 1 . 1 16 16 ILE CA C 13 65.30 0.06 . 1 . . . . . 33 ILE CA . 52099 1 20 . 1 . 1 16 16 ILE CB C 13 37.00 0.14 . 1 . . . . . 33 ILE CB . 52099 1 21 . 1 . 1 16 16 ILE N N 15 118.76 0.16 . 1 . . . . . 33 ILE N . 52099 1 22 . 1 . 1 17 17 GLY C C 13 175.11 0.02 . 1 . . . . . 34 GLY C . 52099 1 23 . 1 . 1 17 17 GLY CA C 13 48.07 0.04 . 1 . . . . . 34 GLY CA . 52099 1 24 . 1 . 1 17 17 GLY N N 15 105.33 0.22 . 1 . . . . . 34 GLY N . 52099 1 25 . 1 . 1 18 18 ILE C C 13 176.85 0.06 . 1 . . . . . 35 ILE C . 52099 1 26 . 1 . 1 18 18 ILE CA C 13 65.14 0.10 . 1 . . . . . 35 ILE CA . 52099 1 27 . 1 . 1 18 18 ILE CB C 13 37.24 0.01 . 1 . . . . . 35 ILE CB . 52099 1 28 . 1 . 1 18 18 ILE N N 15 119.79 0.07 . 1 . . . . . 35 ILE N . 52099 1 29 . 1 . 1 19 19 LEU C C 13 177.66 0.04 . 1 . . . . . 36 LEU C . 52099 1 30 . 1 . 1 19 19 LEU CA C 13 57.99 0.11 . 1 . . . . . 36 LEU CA . 52099 1 31 . 1 . 1 19 19 LEU CB C 13 41.46 0.03 . 1 . . . . . 36 LEU CB . 52099 1 32 . 1 . 1 19 19 LEU N N 15 119.43 0.10 . 1 . . . . . 36 LEU N . 52099 1 33 . 1 . 1 20 20 HIS C C 13 175.16 0.07 . 1 . . . . . 37 HIS C . 52099 1 34 . 1 . 1 20 20 HIS CA C 13 59.12 0.07 . 1 . . . . . 37 HIS CA . 52099 1 35 . 1 . 1 20 20 HIS CB C 13 30.25 0.06 . 1 . . . . . 37 HIS CB . 52099 1 36 . 1 . 1 20 20 HIS N N 15 116.59 0.08 . 1 . . . . . 37 HIS N . 52099 1 37 . 1 . 1 21 21 LEU C C 13 177.52 0.03 . 1 . . . . . 38 LEU C . 52099 1 38 . 1 . 1 21 21 LEU CA C 13 58.61 0.18 . 1 . . . . . 38 LEU CA . 52099 1 39 . 1 . 1 21 21 LEU CB C 13 42.05 0.03 . 1 . . . . . 38 LEU CB . 52099 1 40 . 1 . 1 21 21 LEU N N 15 117.40 0.13 . 1 . . . . . 38 LEU N . 52099 1 41 . 1 . 1 22 22 ILE C C 13 177.14 0.04 . 1 . . . . . 39 ILE C . 52099 1 42 . 1 . 1 22 22 ILE CA C 13 64.86 0.18 . 1 . . . . . 39 ILE CA . 52099 1 43 . 1 . 1 22 22 ILE CB C 13 37.44 0.11 . 1 . . . . . 39 ILE CB . 52099 1 44 . 1 . 1 22 22 ILE N N 15 114.28 0.15 . 1 . . . . . 39 ILE N . 52099 1 45 . 1 . 1 23 23 LEU C C 13 178.69 0.08 . 1 . . . . . 40 LEU C . 52099 1 46 . 1 . 1 23 23 LEU CA C 13 58.28 0.09 . 1 . . . . . 40 LEU CA . 52099 1 47 . 1 . 1 23 23 LEU CB C 13 40.75 0.01 . 1 . . . . . 40 LEU CB . 52099 1 48 . 1 . 1 23 23 LEU N N 15 121.62 0.17 . 1 . . . . . 40 LEU N . 52099 1 49 . 1 . 1 24 24 TRP C C 13 178.27 0.06 . 1 . . . . . 41 TRP C . 52099 1 50 . 1 . 1 24 24 TRP CA C 13 61.11 0.13 . 1 . . . . . 41 TRP CA . 52099 1 51 . 1 . 1 24 24 TRP CB C 13 27.50 0.06 . 1 . . . . . 41 TRP CB . 52099 1 52 . 1 . 1 24 24 TRP N N 15 120.76 0.07 . 1 . . . . . 41 TRP N . 52099 1 53 . 1 . 1 25 25 ILE C C 13 177.85 0.08 . 1 . . . . . 42 ILE C . 52099 1 54 . 1 . 1 25 25 ILE CA C 13 66.23 0.17 . 1 . . . . . 42 ILE CA . 52099 1 55 . 1 . 1 25 25 ILE CB C 13 37.12 0.06 . 1 . . . . . 42 ILE CB . 52099 1 56 . 1 . 1 25 25 ILE N N 15 117.39 0.10 . 1 . . . . . 42 ILE N . 52099 1 57 . 1 . 1 26 26 LEU C C 13 179.68 0.08 . 1 . . . . . 43 LEU C . 52099 1 58 . 1 . 1 26 26 LEU CA C 13 57.70 0.14 . 1 . . . . . 43 LEU CA . 52099 1 59 . 1 . 1 26 26 LEU CB C 13 41.49 0.09 . 1 . . . . . 43 LEU CB . 52099 1 60 . 1 . 1 26 26 LEU N N 15 117.27 0.12 . 1 . . . . . 43 LEU N . 52099 1 61 . 1 . 1 27 27 ASP C C 13 178.35 0.10 . 1 . . . . . 44 ASP C . 52099 1 62 . 1 . 1 27 27 ASP CA C 13 57.57 0.08 . 1 . . . . . 44 ASP CA . 52099 1 63 . 1 . 1 27 27 ASP CB C 13 42.13 0.07 . 1 . . . . . 44 ASP CB . 52099 1 64 . 1 . 1 27 27 ASP N N 15 120.56 0.07 . 1 . . . . . 44 ASP N . 52099 1 65 . 1 . 1 28 28 ARG C C 13 178.50 0.01 . 1 . . . . . 45 ARG C . 52099 1 66 . 1 . 1 28 28 ARG CA C 13 56.67 0.11 . 1 . . . . . 45 ARG CA . 52099 1 67 . 1 . 1 28 28 ARG CB C 13 29.76 0.05 . 1 . . . . . 45 ARG CB . 52099 1 68 . 1 . 1 28 28 ARG N N 15 116.56 0.10 . 1 . . . . . 45 ARG N . 52099 1 69 . 1 . 1 29 29 LEU C C 13 177.45 0.04 . 1 . . . . . 46 LEU C . 52099 1 70 . 1 . 1 29 29 LEU CA C 13 56.03 0.12 . 1 . . . . . 46 LEU CA . 52099 1 71 . 1 . 1 29 29 LEU CB C 13 41.77 0.10 . 1 . . . . . 46 LEU CB . 52099 1 72 . 1 . 1 29 29 LEU N N 15 113.39 0.20 . 1 . . . . . 46 LEU N . 52099 1 73 . 1 . 1 30 30 PHE C C 13 175.61 0.22 . 1 . . . . . 47 PHE C . 52099 1 74 . 1 . 1 30 30 PHE CA C 13 58.48 0.10 . 1 . . . . . 47 PHE CA . 52099 1 75 . 1 . 1 30 30 PHE N N 15 112.53 0.06 . 1 . . . . . 47 PHE N . 52099 1 76 . 1 . 1 31 31 PHE C C 13 175.93 0.20 . 1 . . . . . 48 PHE C . 52099 1 77 . 1 . 1 31 31 PHE CA C 13 62.24 0.11 . 1 . . . . . 48 PHE CA . 52099 1 78 . 1 . 1 31 31 PHE CB C 13 31.26 0.29 . 1 . . . . . 48 PHE CB . 52099 1 79 . 1 . 1 31 31 PHE N N 15 117.26 0.11 . 1 . . . . . 48 PHE N . 52099 1 80 . 1 . 1 32 32 LYS C C 13 175.59 0.07 . 1 . . . . . 49 LYS C . 52099 1 81 . 1 . 1 32 32 LYS CA C 13 56.83 0.13 . 1 . . . . . 49 LYS CA . 52099 1 82 . 1 . 1 32 32 LYS CB C 13 30.04 0.03 . 1 . . . . . 49 LYS CB . 52099 1 83 . 1 . 1 32 32 LYS N N 15 120.46 0.06 . 1 . . . . . 49 LYS N . 52099 1 84 . 1 . 1 33 33 SER C C 13 174.76 0.08 . 1 . . . . . 50 SER C . 52099 1 85 . 1 . 1 33 33 SER CA C 13 60.10 0.25 . 1 . . . . . 50 SER CA . 52099 1 86 . 1 . 1 33 33 SER CB C 13 66.08 0.10 . 1 . . . . . 50 SER CB . 52099 1 87 . 1 . 1 33 33 SER N N 15 111.19 0.07 . 1 . . . . . 50 SER N . 52099 1 88 . 1 . 1 34 34 ILE C C 13 176.44 0.16 . 1 . . . . . 51 ILE C . 52099 1 89 . 1 . 1 34 34 ILE CA C 13 65.60 0.23 . 1 . . . . . 51 ILE CA . 52099 1 90 . 1 . 1 34 34 ILE CB C 13 37.89 0.11 . 1 . . . . . 51 ILE CB . 52099 1 91 . 1 . 1 34 34 ILE N N 15 126.67 0.11 . 1 . . . . . 51 ILE N . 52099 1 92 . 1 . 1 35 35 TYR C C 13 178.94 0.03 . 1 . . . . . 52 TYR C . 52099 1 93 . 1 . 1 35 35 TYR CA C 13 62.61 0.01 . 1 . . . . . 52 TYR CA . 52099 1 94 . 1 . 1 35 35 TYR N N 15 117.31 0.06 . 1 . . . . . 52 TYR N . 52099 1 95 . 2 . 1 7 7 ASP CA C 13 51.92 0.03 . 1 . . . . . 24 ASP CA . 52099 1 96 . 2 . 1 7 7 ASP CB C 13 43.18 0.03 . 1 . . . . . 24 ASP CB . 52099 1 97 . 2 . 1 7 7 ASP N N 15 125.56 0.13 . 1 . . . . . 24 ASP N . 52099 1 98 . 2 . 1 8 8 PRO C C 13 177.29 0.03 . 1 . . . . . 25 PRO C . 52099 1 99 . 2 . 1 9 9 LEU C C 13 178.32 0.20 . 1 . . . . . 26 LEU C . 52099 1 100 . 2 . 1 9 9 LEU CA C 13 57.15 0.13 . 1 . . . . . 26 LEU CA . 52099 1 101 . 2 . 1 9 9 LEU CB C 13 39.74 0.15 . 1 . . . . . 26 LEU CB . 52099 1 102 . 2 . 1 9 9 LEU N N 15 118.60 0.06 . 1 . . . . . 26 LEU N . 52099 1 103 . 2 . 1 10 10 VAL C C 13 178.93 0.05 . 1 . . . . . 27 VAL C . 52099 1 104 . 2 . 1 10 10 VAL CA C 13 66.91 0.14 . 1 . . . . . 27 VAL CA . 52099 1 105 . 2 . 1 10 10 VAL CB C 13 31.20 0.05 . 1 . . . . . 27 VAL CB . 52099 1 106 . 2 . 1 10 10 VAL N N 15 120.44 0.07 . 1 . . . . . 27 VAL N . 52099 1 107 . 2 . 1 11 11 VAL C C 13 178.01 0.09 . 1 . . . . . 28 VAL C . 52099 1 108 . 2 . 1 11 11 VAL CA C 13 66.71 0.14 . 1 . . . . . 28 VAL CA . 52099 1 109 . 2 . 1 11 11 VAL CB C 13 31.16 0.03 . 1 . . . . . 28 VAL CB . 52099 1 110 . 2 . 1 11 11 VAL N N 15 119.66 0.06 . 1 . . . . . 28 VAL N . 52099 1 111 . 2 . 1 12 12 ALA C C 13 178.43 0.14 . 1 . . . . . 29 ALA C . 52099 1 112 . 2 . 1 12 12 ALA CA C 13 55.56 0.17 . 1 . . . . . 29 ALA CA . 52099 1 113 . 2 . 1 12 12 ALA CB C 13 18.32 0.03 . 1 . . . . . 29 ALA CB . 52099 1 114 . 2 . 1 12 12 ALA N N 15 121.21 0.11 . 1 . . . . . 29 ALA N . 52099 1 115 . 2 . 1 13 13 ALA C C 13 178.33 0.08 . 1 . . . . . 30 ALA C . 52099 1 116 . 2 . 1 13 13 ALA CA C 13 54.66 0.19 . 1 . . . . . 30 ALA CA . 52099 1 117 . 2 . 1 13 13 ALA CB C 13 18.20 0.03 . 1 . . . . . 30 ALA CB . 52099 1 118 . 2 . 1 13 13 ALA N N 15 118.16 0.12 . 1 . . . . . 30 ALA N . 52099 1 119 . 2 . 1 14 14 SER C C 13 175.38 0.07 . 1 . . . . . 31 SER C . 52099 1 120 . 2 . 1 14 14 SER CA C 13 62.52 0.27 . 1 . . . . . 31 SER CA . 52099 1 121 . 2 . 1 14 14 SER CB C 13 65.54 0.10 . 1 . . . . . 31 SER CB . 52099 1 122 . 2 . 1 14 14 SER N N 15 112.89 0.18 . 1 . . . . . 31 SER N . 52099 1 123 . 2 . 1 15 15 ILE C C 13 177.42 0.13 . 1 . . . . . 32 ILE C . 52099 1 124 . 2 . 1 15 15 ILE CA C 13 65.40 0.10 . 1 . . . . . 32 ILE CA . 52099 1 125 . 2 . 1 15 15 ILE CB C 13 37.56 0.03 . 1 . . . . . 32 ILE CB . 52099 1 126 . 2 . 1 15 15 ILE N N 15 119.99 0.26 . 1 . . . . . 32 ILE N . 52099 1 127 . 2 . 1 16 16 ILE C C 13 177.35 0.13 . 1 . . . . . 33 ILE C . 52099 1 128 . 2 . 1 16 16 ILE CA C 13 65.87 0.13 . 1 . . . . . 33 ILE CA . 52099 1 129 . 2 . 1 16 16 ILE CB C 13 36.73 0.06 . 1 . . . . . 33 ILE CB . 52099 1 130 . 2 . 1 16 16 ILE N N 15 114.51 0.14 . 1 . . . . . 33 ILE N . 52099 1 131 . 2 . 1 17 17 GLY CA C 13 47.52 0.03 . 1 . . . . . 34 GLY CA . 52099 1 132 . 2 . 1 17 17 GLY N N 15 106.63 0.15 . 1 . . . . . 34 GLY N . 52099 1 stop_ save_