################################### # 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 50766 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ORF1 1-53' _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 '2D 1H-15N HSQC' . . . 50766 1 2 '3D HNCA' . . . 50766 1 3 '3D HNCACB' . . . 50766 1 4 '3D HNCO' . . . 50766 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 . . 50766 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 3 3 LYS C C 13 176.813 0.00 . . . . . . . 3 LYS C . 50766 1 2 . 1 . 1 3 3 LYS CB C 13 30.202 0.00 . . . . . . . 3 LYS CB . 50766 1 3 . 1 . 1 4 4 LYS H H 1 8.478 0.00 . . . . . . . 4 LYS H . 50766 1 4 . 1 . 1 4 4 LYS C C 13 176.569 0.00 . . . . . . . 4 LYS C . 50766 1 5 . 1 . 1 4 4 LYS CA C 13 56.608 0.05 . . . . . . . 4 LYS CA . 50766 1 6 . 1 . 1 4 4 LYS CB C 13 33.002 0.09 . . . . . . . 4 LYS CB . 50766 1 7 . 1 . 1 4 4 LYS N N 15 121.954 0.01 . . . . . . . 4 LYS N . 50766 1 8 . 1 . 1 5 5 GLN H H 1 8.503 0.00 . . . . . . . 5 GLN H . 50766 1 9 . 1 . 1 5 5 GLN C C 13 175.602 0.00 . . . . . . . 5 GLN C . 50766 1 10 . 1 . 1 5 5 GLN CA C 13 55.739 0.01 . . . . . . . 5 GLN CA . 50766 1 11 . 1 . 1 5 5 GLN CB C 13 29.706 0.00 . . . . . . . 5 GLN CB . 50766 1 12 . 1 . 1 5 5 GLN N N 15 122.167 0.05 . . . . . . . 5 GLN N . 50766 1 13 . 1 . 1 6 6 ASN H H 1 8.564 0.00 . . . . . . . 6 ASN H . 50766 1 14 . 1 . 1 6 6 ASN C C 13 175.117 0.00 . . . . . . . 6 ASN C . 50766 1 15 . 1 . 1 6 6 ASN CA C 13 53.314 0.08 . . . . . . . 6 ASN CA . 50766 1 16 . 1 . 1 6 6 ASN CB C 13 39.010 0.01 . . . . . . . 6 ASN CB . 50766 1 17 . 1 . 1 6 6 ASN N N 15 121.026 0.01 . . . . . . . 6 ASN N . 50766 1 18 . 1 . 1 7 7 ARG H H 1 8.395 0.00 . . . . . . . 7 ARG H . 50766 1 19 . 1 . 1 7 7 ARG C C 13 176.276 0.00 . . . . . . . 7 ARG C . 50766 1 20 . 1 . 1 7 7 ARG CA C 13 56.214 0.03 . . . . . . . 7 ARG CA . 50766 1 21 . 1 . 1 7 7 ARG CB C 13 30.948 0.03 . . . . . . . 7 ARG CB . 50766 1 22 . 1 . 1 7 7 ARG N N 15 121.917 0.02 . . . . . . . 7 ARG N . 50766 1 23 . 1 . 1 8 8 LYS H H 1 8.500 0.00 . . . . . . . 8 LYS H . 50766 1 24 . 1 . 1 8 8 LYS C C 13 176.866 0.00 . . . . . . . 8 LYS C . 50766 1 25 . 1 . 1 8 8 LYS CA C 13 56.514 0.05 . . . . . . . 8 LYS CA . 50766 1 26 . 1 . 1 8 8 LYS CB C 13 32.956 0.00 . . . . . . . 8 LYS CB . 50766 1 27 . 1 . 1 8 8 LYS N N 15 123.098 0.04 . . . . . . . 8 LYS N . 50766 1 28 . 1 . 1 9 9 THR H H 1 8.201 0.00 . . . . . . . 9 THR H . 50766 1 29 . 1 . 1 9 9 THR C C 13 175.088 0.00 . . . . . . . 9 THR C . 50766 1 30 . 1 . 1 9 9 THR CA C 13 61.764 0.02 . . . . . . . 9 THR CA . 50766 1 31 . 1 . 1 9 9 THR CB C 13 70.049 0.01 . . . . . . . 9 THR CB . 50766 1 32 . 1 . 1 9 9 THR N N 15 115.035 0.01 . . . . . . . 9 THR N . 50766 1 33 . 1 . 1 10 10 GLY H H 1 8.436 0.00 . . . . . . . 10 GLY H . 50766 1 34 . 1 . 1 10 10 GLY C C 13 173.915 0.00 . . . . . . . 10 GLY C . 50766 1 35 . 1 . 1 10 10 GLY CA C 13 45.402 0.00 . . . . . . . 10 GLY CA . 50766 1 36 . 1 . 1 10 10 GLY N N 15 110.980 0.00 . . . . . . . 10 GLY N . 50766 1 37 . 1 . 1 11 11 ASN H H 1 8.407 0.00 . . . . . . . 11 ASN H . 50766 1 38 . 1 . 1 11 11 ASN C C 13 175.509 0.00 . . . . . . . 11 ASN C . 50766 1 39 . 1 . 1 11 11 ASN CA C 13 53.211 0.05 . . . . . . . 11 ASN CA . 50766 1 40 . 1 . 1 11 11 ASN CB C 13 39.194 0.02 . . . . . . . 11 ASN CB . 50766 1 41 . 1 . 1 11 11 ASN N N 15 118.981 0.02 . . . . . . . 11 ASN N . 50766 1 42 . 1 . 1 12 12 SER H H 1 8.406 0.00 . . . . . . . 12 SER H . 50766 1 43 . 1 . 1 12 12 SER C C 13 174.770 0.00 . . . . . . . 12 SER C . 50766 1 44 . 1 . 1 12 12 SER CA C 13 58.826 0.06 . . . . . . . 12 SER CA . 50766 1 45 . 1 . 1 12 12 SER CB C 13 63.793 0.01 . . . . . . . 12 SER CB . 50766 1 46 . 1 . 1 12 12 SER N N 15 116.649 0.03 . . . . . . . 12 SER N . 50766 1 47 . 1 . 1 13 13 LYS H H 1 8.457 0.00 . . . . . . . 13 LYS H . 50766 1 48 . 1 . 1 13 13 LYS C C 13 176.991 0.00 . . . . . . . 13 LYS C . 50766 1 49 . 1 . 1 13 13 LYS CA C 13 56.709 0.04 . . . . . . . 13 LYS CA . 50766 1 50 . 1 . 1 13 13 LYS CB C 13 32.939 0.01 . . . . . . . 13 LYS CB . 50766 1 51 . 1 . 1 13 13 LYS N N 15 123.182 0.02 . . . . . . . 13 LYS N . 50766 1 52 . 1 . 1 14 14 THR H H 1 8.145 0.00 . . . . . . . 14 THR H . 50766 1 53 . 1 . 1 14 14 THR C C 13 174.588 0.00 . . . . . . . 14 THR C . 50766 1 54 . 1 . 1 14 14 THR CA C 13 62.083 0.03 . . . . . . . 14 THR CA . 50766 1 55 . 1 . 1 14 14 THR CB C 13 69.788 0.01 . . . . . . . 14 THR CB . 50766 1 56 . 1 . 1 14 14 THR N N 15 115.022 0.01 . . . . . . . 14 THR N . 50766 1 57 . 1 . 1 15 15 GLN H H 1 8.418 0.00 . . . . . . . 15 GLN H . 50766 1 58 . 1 . 1 15 15 GLN C C 13 175.919 0.00 . . . . . . . 15 GLN C . 50766 1 59 . 1 . 1 15 15 GLN CA C 13 55.911 0.01 . . . . . . . 15 GLN CA . 50766 1 60 . 1 . 1 15 15 GLN CB C 13 29.678 0.04 . . . . . . . 15 GLN CB . 50766 1 61 . 1 . 1 15 15 GLN N N 15 123.044 0.02 . . . . . . . 15 GLN N . 50766 1 62 . 1 . 1 16 16 SER H H 1 8.391 0.00 . . . . . . . 16 SER H . 50766 1 63 . 1 . 1 16 16 SER C C 13 173.973 0.00 . . . . . . . 16 SER C . 50766 1 64 . 1 . 1 16 16 SER CA C 13 58.409 0.00 . . . . . . . 16 SER CA . 50766 1 65 . 1 . 1 16 16 SER CB C 13 63.940 0.01 . . . . . . . 16 SER CB . 50766 1 66 . 1 . 1 16 16 SER N N 15 117.557 0.01 . . . . . . . 16 SER N . 50766 1 67 . 1 . 1 17 17 ALA H H 1 8.401 0.00 . . . . . . . 17 ALA H . 50766 1 68 . 1 . 1 17 17 ALA C C 13 177.499 0.00 . . . . . . . 17 ALA C . 50766 1 69 . 1 . 1 17 17 ALA CA C 13 52.426 0.01 . . . . . . . 17 ALA CA . 50766 1 70 . 1 . 1 17 17 ALA CB C 13 19.498 0.03 . . . . . . . 17 ALA CB . 50766 1 71 . 1 . 1 17 17 ALA N N 15 126.134 0.02 . . . . . . . 17 ALA N . 50766 1 72 . 1 . 1 18 18 SER H H 1 8.318 0.00 . . . . . . . 18 SER H . 50766 1 73 . 1 . 1 18 18 SER CA C 13 56.491 0.01 . . . . . . . 18 SER CA . 50766 1 74 . 1 . 1 18 18 SER CB C 13 63.305 0.00 . . . . . . . 18 SER CB . 50766 1 75 . 1 . 1 18 18 SER N N 15 116.892 0.01 . . . . . . . 18 SER N . 50766 1 76 . 1 . 1 21 21 PRO C C 13 177.038 0.00 . . . . . . . 21 PRO C . 50766 1 77 . 1 . 1 21 21 PRO CA C 13 62.993 0.03 . . . . . . . 21 PRO CA . 50766 1 78 . 1 . 1 21 21 PRO CB C 13 32.198 0.00 . . . . . . . 21 PRO CB . 50766 1 79 . 1 . 1 22 22 LYS H H 1 8.415 0.00 . . . . . . . 22 LYS H . 50766 1 80 . 1 . 1 22 22 LYS C C 13 176.784 0.00 . . . . . . . 22 LYS C . 50766 1 81 . 1 . 1 22 22 LYS CA C 13 56.602 0.01 . . . . . . . 22 LYS CA . 50766 1 82 . 1 . 1 22 22 LYS CB C 13 33.138 0.00 . . . . . . . 22 LYS CB . 50766 1 83 . 1 . 1 22 22 LYS N N 15 121.576 0.02 . . . . . . . 22 LYS N . 50766 1 84 . 1 . 1 23 23 GLU H H 1 8.547 0.00 . . . . . . . 23 GLU H . 50766 1 85 . 1 . 1 23 23 GLU C C 13 176.426 0.00 . . . . . . . 23 GLU C . 50766 1 86 . 1 . 1 23 23 GLU CA C 13 56.456 0.04 . . . . . . . 23 GLU CA . 50766 1 87 . 1 . 1 23 23 GLU CB C 13 33.143 0.00 . . . . . . . 23 GLU CB . 50766 1 88 . 1 . 1 23 23 GLU N N 15 123.375 0.00 . . . . . . . 23 GLU N . 50766 1 89 . 1 . 1 24 24 ARG H H 1 8.443 0.00 . . . . . . . 24 ARG H . 50766 1 90 . 1 . 1 24 24 ARG C C 13 176.381 0.00 . . . . . . . 24 ARG C . 50766 1 91 . 1 . 1 24 24 ARG CA C 13 56.172 0.06 . . . . . . . 24 ARG CA . 50766 1 92 . 1 . 1 24 24 ARG CB C 13 30.826 0.03 . . . . . . . 24 ARG CB . 50766 1 93 . 1 . 1 24 24 ARG N N 15 122.452 0.01 . . . . . . . 24 ARG N . 50766 1 94 . 1 . 1 25 25 SER H H 1 8.435 0.00 . . . . . . . 25 SER H . 50766 1 95 . 1 . 1 25 25 SER C C 13 174.578 0.00 . . . . . . . 25 SER C . 50766 1 96 . 1 . 1 25 25 SER CA C 13 58.392 0.04 . . . . . . . 25 SER CA . 50766 1 97 . 1 . 1 25 25 SER CB C 13 63.953 0.01 . . . . . . . 25 SER CB . 50766 1 98 . 1 . 1 25 25 SER N N 15 117.288 0.02 . . . . . . . 25 SER N . 50766 1 99 . 1 . 1 26 26 SER H H 1 8.403 0.00 . . . . . . . 26 SER H . 50766 1 100 . 1 . 1 26 26 SER C C 13 174.169 0.00 . . . . . . . 26 SER C . 50766 1 101 . 1 . 1 26 26 SER CA C 13 58.334 0.04 . . . . . . . 26 SER CA . 50766 1 102 . 1 . 1 26 26 SER CB C 13 63.917 0.05 . . . . . . . 26 SER CB . 50766 1 103 . 1 . 1 26 26 SER N N 15 117.819 0.06 . . . . . . . 26 SER N . 50766 1 104 . 1 . 1 27 27 SER H H 1 8.333 0.00 . . . . . . . 27 SER H . 50766 1 105 . 1 . 1 27 27 SER CA C 13 56.508 0.03 . . . . . . . 27 SER CA . 50766 1 106 . 1 . 1 27 27 SER CB C 13 63.452 0.00 . . . . . . . 27 SER CB . 50766 1 107 . 1 . 1 27 27 SER N N 15 118.759 0.01 . . . . . . . 27 SER N . 50766 1 108 . 1 . 1 28 28 PRO C C 13 176.863 0.00 . . . . . . . 28 PRO C . 50766 1 109 . 1 . 1 28 28 PRO CA C 13 63.456 0.00 . . . . . . . 28 PRO CA . 50766 1 110 . 1 . 1 28 28 PRO CB C 13 32.061 0.00 . . . . . . . 28 PRO CB . 50766 1 111 . 1 . 1 29 29 ALA H H 1 8.420 0.00 . . . . . . . 29 ALA H . 50766 1 112 . 1 . 1 29 29 ALA C C 13 178.195 0.00 . . . . . . . 29 ALA C . 50766 1 113 . 1 . 1 29 29 ALA CA C 13 52.847 0.02 . . . . . . . 29 ALA CA . 50766 1 114 . 1 . 1 29 29 ALA CB C 13 19.139 0.00 . . . . . . . 29 ALA CB . 50766 1 115 . 1 . 1 29 29 ALA N N 15 123.913 0.01 . . . . . . . 29 ALA N . 50766 1 116 . 1 . 1 30 30 THR H H 1 8.046 0.00 . . . . . . . 30 THR H . 50766 1 117 . 1 . 1 30 30 THR C C 13 174.818 0.00 . . . . . . . 30 THR C . 50766 1 118 . 1 . 1 30 30 THR CA C 13 61.957 0.00 . . . . . . . 30 THR CA . 50766 1 119 . 1 . 1 30 30 THR CB C 13 69.936 0.06 . . . . . . . 30 THR CB . 50766 1 120 . 1 . 1 30 30 THR N N 15 112.453 0.01 . . . . . . . 30 THR N . 50766 1 121 . 1 . 1 31 31 GLU H H 1 8.345 0.00 . . . . . . . 31 GLU H . 50766 1 122 . 1 . 1 31 31 GLU C C 13 176.515 0.00 . . . . . . . 31 GLU C . 50766 1 123 . 1 . 1 31 31 GLU CA C 13 56.892 0.05 . . . . . . . 31 GLU CA . 50766 1 124 . 1 . 1 31 31 GLU CB C 13 30.117 0.07 . . . . . . . 31 GLU CB . 50766 1 125 . 1 . 1 31 31 GLU N N 15 122.876 0.01 . . . . . . . 31 GLU N . 50766 1 126 . 1 . 1 32 32 GLN H H 1 8.338 0.00 . . . . . . . 32 GLN H . 50766 1 127 . 1 . 1 32 32 GLN C C 13 176.190 0.00 . . . . . . . 32 GLN C . 50766 1 128 . 1 . 1 32 32 GLN CA C 13 55.955 0.03 . . . . . . . 32 GLN CA . 50766 1 129 . 1 . 1 32 32 GLN CB C 13 29.360 0.00 . . . . . . . 32 GLN CB . 50766 1 130 . 1 . 1 32 32 GLN N N 15 120.945 0.02 . . . . . . . 32 GLN N . 50766 1 131 . 1 . 1 33 33 SER H H 1 8.313 0.00 . . . . . . . 33 SER H . 50766 1 132 . 1 . 1 33 33 SER C C 13 174.479 0.00 . . . . . . . 33 SER C . 50766 1 133 . 1 . 1 33 33 SER CA C 13 58.949 0.05 . . . . . . . 33 SER CA . 50766 1 134 . 1 . 1 33 33 SER CB C 13 63.663 0.00 . . . . . . . 33 SER CB . 50766 1 135 . 1 . 1 33 33 SER N N 15 117.064 0.02 . . . . . . . 33 SER N . 50766 1 136 . 1 . 1 34 34 TRP H H 1 8.022 0.00 . . . . . . . 34 TRP H . 50766 1 137 . 1 . 1 34 34 TRP C C 13 176.157 0.00 . . . . . . . 34 TRP C . 50766 1 138 . 1 . 1 34 34 TRP CA C 13 57.443 0.03 . . . . . . . 34 TRP CA . 50766 1 139 . 1 . 1 34 34 TRP CB C 13 29.444 0.00 . . . . . . . 34 TRP CB . 50766 1 140 . 1 . 1 34 34 TRP N N 15 122.498 0.01 . . . . . . . 34 TRP N . 50766 1 141 . 1 . 1 35 35 MET H H 1 7.956 0.00 . . . . . . . 35 MET H . 50766 1 142 . 1 . 1 35 35 MET C C 13 175.919 0.00 . . . . . . . 35 MET C . 50766 1 143 . 1 . 1 35 35 MET CA C 13 55.669 0.04 . . . . . . . 35 MET CA . 50766 1 144 . 1 . 1 35 35 MET CB C 13 33.089 0.02 . . . . . . . 35 MET CB . 50766 1 145 . 1 . 1 35 35 MET N N 15 121.421 0.01 . . . . . . . 35 MET N . 50766 1 146 . 1 . 1 36 36 GLU H H 1 8.172 0.00 . . . . . . . 36 GLU H . 50766 1 147 . 1 . 1 36 36 GLU C C 13 176.192 0.00 . . . . . . . 36 GLU C . 50766 1 148 . 1 . 1 36 36 GLU CA C 13 56.888 0.07 . . . . . . . 36 GLU CA . 50766 1 149 . 1 . 1 36 36 GLU CB C 13 30.176 0.03 . . . . . . . 36 GLU CB . 50766 1 150 . 1 . 1 36 36 GLU N N 15 121.092 0.02 . . . . . . . 36 GLU N . 50766 1 151 . 1 . 1 37 37 ASN H H 1 8.314 0.00 . . . . . . . 37 ASN H . 50766 1 152 . 1 . 1 37 37 ASN C C 13 174.766 0.00 . . . . . . . 37 ASN C . 50766 1 153 . 1 . 1 37 37 ASN CA C 13 53.428 0.09 . . . . . . . 37 ASN CA . 50766 1 154 . 1 . 1 37 37 ASN CB C 13 39.371 0.00 . . . . . . . 37 ASN CB . 50766 1 155 . 1 . 1 37 37 ASN N N 15 118.796 0.02 . . . . . . . 37 ASN N . 50766 1 156 . 1 . 1 38 38 ASP H H 1 8.274 0.00 . . . . . . . 38 ASP H . 50766 1 157 . 1 . 1 38 38 ASP C C 13 175.977 0.00 . . . . . . . 38 ASP C . 50766 1 158 . 1 . 1 38 38 ASP CA C 13 54.431 0.03 . . . . . . . 38 ASP CA . 50766 1 159 . 1 . 1 38 38 ASP CB C 13 40.987 0.02 . . . . . . . 38 ASP CB . 50766 1 160 . 1 . 1 38 38 ASP N N 15 120.604 0.02 . . . . . . . 38 ASP N . 50766 1 161 . 1 . 1 39 39 PHE H H 1 8.096 0.00 . . . . . . . 39 PHE H . 50766 1 162 . 1 . 1 39 39 PHE C C 13 175.710 0.00 . . . . . . . 39 PHE C . 50766 1 163 . 1 . 1 39 39 PHE CA C 13 58.058 0.01 . . . . . . . 39 PHE CA . 50766 1 164 . 1 . 1 39 39 PHE CB C 13 39.533 0.05 . . . . . . . 39 PHE CB . 50766 1 165 . 1 . 1 39 39 PHE N N 15 120.069 0.01 . . . . . . . 39 PHE N . 50766 1 166 . 1 . 1 40 40 ASP H H 1 8.254 0.00 . . . . . . . 40 ASP H . 50766 1 167 . 1 . 1 40 40 ASP C C 13 176.446 0.00 . . . . . . . 40 ASP C . 50766 1 168 . 1 . 1 40 40 ASP CA C 13 54.777 0.04 . . . . . . . 40 ASP CA . 50766 1 169 . 1 . 1 40 40 ASP CB C 13 41.329 0.02 . . . . . . . 40 ASP CB . 50766 1 170 . 1 . 1 40 40 ASP N N 15 122.158 0.00 . . . . . . . 40 ASP N . 50766 1 171 . 1 . 1 41 41 GLU H H 1 8.375 0.00 . . . . . . . 41 GLU H . 50766 1 172 . 1 . 1 41 41 GLU C C 13 176.796 0.00 . . . . . . . 41 GLU C . 50766 1 173 . 1 . 1 41 41 GLU CA C 13 57.403 0.01 . . . . . . . 41 GLU CA . 50766 1 174 . 1 . 1 41 41 GLU CB C 13 30.132 0.02 . . . . . . . 41 GLU CB . 50766 1 175 . 1 . 1 41 41 GLU N N 15 121.511 0.04 . . . . . . . 41 GLU N . 50766 1 176 . 1 . 1 42 42 LEU H H 1 8.181 0.00 . . . . . . . 42 LEU H . 50766 1 177 . 1 . 1 42 42 LEU C C 13 177.815 0.00 . . . . . . . 42 LEU C . 50766 1 178 . 1 . 1 42 42 LEU CA C 13 55.655 0.06 . . . . . . . 42 LEU CA . 50766 1 179 . 1 . 1 42 42 LEU CB C 13 41.805 0.01 . . . . . . . 42 LEU CB . 50766 1 180 . 1 . 1 42 42 LEU N N 15 121.289 0.04 . . . . . . . 42 LEU N . 50766 1 181 . 1 . 1 43 43 ARG H H 1 8.042 0.00 . . . . . . . 43 ARG H . 50766 1 182 . 1 . 1 43 43 ARG C C 13 176.712 0.00 . . . . . . . 43 ARG C . 50766 1 183 . 1 . 1 43 43 ARG CA C 13 56.558 0.02 . . . . . . . 43 ARG CA . 50766 1 184 . 1 . 1 43 43 ARG CB C 13 30.771 0.01 . . . . . . . 43 ARG CB . 50766 1 185 . 1 . 1 43 43 ARG N N 15 121.287 0.01 . . . . . . . 43 ARG N . 50766 1 186 . 1 . 1 44 44 GLU H H 1 8.378 0.00 . . . . . . . 44 GLU H . 50766 1 187 . 1 . 1 44 44 GLU C C 13 176.940 0.00 . . . . . . . 44 GLU C . 50766 1 188 . 1 . 1 44 44 GLU CA C 13 57.087 0.02 . . . . . . . 44 GLU CA . 50766 1 189 . 1 . 1 44 44 GLU CB C 13 30.160 0.00 . . . . . . . 44 GLU CB . 50766 1 190 . 1 . 1 44 44 GLU N N 15 121.295 0.04 . . . . . . . 44 GLU N . 50766 1 191 . 1 . 1 45 45 GLU H H 1 8.480 0.00 . . . . . . . 45 GLU H . 50766 1 192 . 1 . 1 45 45 GLU C C 13 177.392 0.00 . . . . . . . 45 GLU C . 50766 1 193 . 1 . 1 45 45 GLU CA C 13 57.482 0.05 . . . . . . . 45 GLU CA . 50766 1 194 . 1 . 1 45 45 GLU CB C 13 30.011 0.01 . . . . . . . 45 GLU CB . 50766 1 195 . 1 . 1 45 45 GLU N N 15 121.478 0.07 . . . . . . . 45 GLU N . 50766 1 196 . 1 . 1 46 46 GLY H H 1 8.380 0.00 . . . . . . . 46 GLY H . 50766 1 197 . 1 . 1 46 46 GLY C C 13 174.478 0.00 . . . . . . . 46 GLY C . 50766 1 198 . 1 . 1 46 46 GLY CA C 13 45.738 0.02 . . . . . . . 46 GLY CA . 50766 1 199 . 1 . 1 46 46 GLY N N 15 109.112 0.01 . . . . . . . 46 GLY N . 50766 1 200 . 1 . 1 47 47 PHE H H 1 7.992 0.00 . . . . . . . 47 PHE H . 50766 1 201 . 1 . 1 47 47 PHE C C 13 176.000 0.00 . . . . . . . 47 PHE C . 50766 1 202 . 1 . 1 47 47 PHE CA C 13 58.276 0.02 . . . . . . . 47 PHE CA . 50766 1 203 . 1 . 1 47 47 PHE CB C 13 39.422 0.02 . . . . . . . 47 PHE CB . 50766 1 204 . 1 . 1 47 47 PHE N N 15 120.023 0.00 . . . . . . . 47 PHE N . 50766 1 205 . 1 . 1 48 48 ARG H H 1 8.138 0.00 . . . . . . . 48 ARG H . 50766 1 206 . 1 . 1 48 48 ARG C C 13 176.296 0.00 . . . . . . . 48 ARG C . 50766 1 207 . 1 . 1 48 48 ARG CA C 13 56.453 0.03 . . . . . . . 48 ARG CA . 50766 1 208 . 1 . 1 48 48 ARG CB C 13 30.752 0.01 . . . . . . . 48 ARG CB . 50766 1 209 . 1 . 1 48 48 ARG N N 15 122.187 0.00 . . . . . . . 48 ARG N . 50766 1 210 . 1 . 1 49 49 ARG H H 1 8.283 0.00 . . . . . . . 49 ARG H . 50766 1 211 . 1 . 1 49 49 ARG C C 13 176.634 0.00 . . . . . . . 49 ARG C . 50766 1 212 . 1 . 1 49 49 ARG CA C 13 56.516 0.01 . . . . . . . 49 ARG CA . 50766 1 213 . 1 . 1 49 49 ARG CB C 13 30.788 0.01 . . . . . . . 49 ARG CB . 50766 1 214 . 1 . 1 49 49 ARG N N 15 121.765 0.01 . . . . . . . 49 ARG N . 50766 1 215 . 1 . 1 50 50 SER H H 1 8.335 0.00 . . . . . . . 50 SER H . 50766 1 216 . 1 . 1 50 50 SER C C 13 174.389 0.00 . . . . . . . 50 SER C . 50766 1 217 . 1 . 1 50 50 SER CA C 13 58.772 0.07 . . . . . . . 50 SER CA . 50766 1 218 . 1 . 1 50 50 SER CB C 13 63.785 0.01 . . . . . . . 50 SER CB . 50766 1 219 . 1 . 1 50 50 SER N N 15 116.461 0.05 . . . . . . . 50 SER N . 50766 1 220 . 1 . 1 51 51 ASN H H 1 8.396 0.00 . . . . . . . 51 ASN H . 50766 1 221 . 1 . 1 51 51 ASN C C 13 175.110 0.00 . . . . . . . 51 ASN C . 50766 1 222 . 1 . 1 51 51 ASN CA C 13 53.607 0.07 . . . . . . . 51 ASN CA . 50766 1 223 . 1 . 1 51 51 ASN CB C 13 38.655 0.02 . . . . . . . 51 ASN CB . 50766 1 224 . 1 . 1 51 51 ASN N N 15 120.234 0.01 . . . . . . . 51 ASN N . 50766 1 225 . 1 . 1 52 52 TYR H H 1 8.111 0.00 . . . . . . . 52 TYR H . 50766 1 226 . 1 . 1 52 52 TYR C C 13 176.093 0.00 . . . . . . . 52 TYR C . 50766 1 227 . 1 . 1 52 52 TYR CA C 13 58.680 0.03 . . . . . . . 52 TYR CA . 50766 1 228 . 1 . 1 52 52 TYR CB C 13 38.763 0.01 . . . . . . . 52 TYR CB . 50766 1 229 . 1 . 1 52 52 TYR N N 15 120.657 0.01 . . . . . . . 52 TYR N . 50766 1 230 . 1 . 1 53 53 SER H H 1 8.203 0.00 . . . . . . . 53 SER H . 50766 1 231 . 1 . 1 53 53 SER C C 13 174.726 0.00 . . . . . . . 53 SER C . 50766 1 232 . 1 . 1 53 53 SER CA C 13 58.724 0.06 . . . . . . . 53 SER CA . 50766 1 233 . 1 . 1 53 53 SER CB C 13 63.752 0.01 . . . . . . . 53 SER CB . 50766 1 234 . 1 . 1 53 53 SER N N 15 116.941 0.01 . . . . . . . 53 SER N . 50766 1 235 . 1 . 1 54 54 LEU H H 1 8.157 0.00 . . . . . . . 54 LEU H . 50766 1 236 . 1 . 1 54 54 LEU C C 13 177.646 0.00 . . . . . . . 54 LEU C . 50766 1 237 . 1 . 1 54 54 LEU CA C 13 55.814 0.04 . . . . . . . 54 LEU CA . 50766 1 238 . 1 . 1 54 54 LEU CB C 13 42.231 0.01 . . . . . . . 54 LEU CB . 50766 1 239 . 1 . 1 54 54 LEU N N 15 123.724 0.01 . . . . . . . 54 LEU N . 50766 1 240 . 1 . 1 55 55 GLU H H 1 8.183 0.00 . . . . . . . 55 GLU H . 50766 1 241 . 1 . 1 55 55 GLU C C 13 176.412 0.00 . . . . . . . 55 GLU C . 50766 1 242 . 1 . 1 55 55 GLU CA C 13 56.904 0.02 . . . . . . . 55 GLU CA . 50766 1 243 . 1 . 1 55 55 GLU CB C 13 30.130 0.04 . . . . . . . 55 GLU CB . 50766 1 244 . 1 . 1 55 55 GLU N N 15 119.921 0.03 . . . . . . . 55 GLU N . 50766 1 245 . 1 . 1 56 56 HIS H H 1 8.193 0.00 . . . . . . . 56 HIS H . 50766 1 246 . 1 . 1 56 56 HIS CA C 13 55.943 0.00 . . . . . . . 56 HIS CA . 50766 1 247 . 1 . 1 56 56 HIS CB C 13 29.859 0.00 . . . . . . . 56 HIS CB . 50766 1 248 . 1 . 1 56 56 HIS N N 15 118.878 0.04 . . . . . . . 56 HIS N . 50766 1 249 . 1 . 1 60 60 HIS C C 13 173.868 0.00 . . . . . . . 60 HIS C . 50766 1 250 . 1 . 1 60 60 HIS CA C 13 55.882 0.05 . . . . . . . 60 HIS CA . 50766 1 251 . 1 . 1 61 61 HIS H H 1 8.222 0.00 . . . . . . . 61 HIS H . 50766 1 252 . 1 . 1 61 61 HIS CA C 13 57.252 0.01 . . . . . . . 61 HIS CA . 50766 1 253 . 1 . 1 61 61 HIS CB C 13 30.111 0.00 . . . . . . . 61 HIS CB . 50766 1 254 . 1 . 1 61 61 HIS N N 15 125.380 0.01 . . . . . . . 61 HIS N . 50766 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 50766 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'ORF1 1-53' _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 ; These are the degenerate peaks most likely due to proline cis/trans isomerization. The assignments in this saveframe are for the minor population. ; _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-15N HSQC' . . . 50766 2 2 '3D HNCA' . . . 50766 2 3 '3D HNCACB' . . . 50766 2 4 '3D HNCO' . . . 50766 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 . . 50766 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 16 16 SER C C 13 174.093 0.00 . . . . . . . 16 SER C . 50766 2 2 . 1 . 1 16 16 SER CA C 13 58.267 0.00 . . . . . . . 16 SER CA . 50766 2 3 . 1 . 1 16 16 SER CB C 13 64.178 0.00 . . . . . . . 16 SER CB . 50766 2 4 . 1 . 1 17 17 ALA H H 1 8.340 0.00 . . . . . . . 17 ALA H . 50766 2 5 . 1 . 1 17 17 ALA C C 13 176.461 0.00 . . . . . . . 17 ALA C . 50766 2 6 . 1 . 1 17 17 ALA CA C 13 52.510 0.03 . . . . . . . 17 ALA CA . 50766 2 7 . 1 . 1 17 17 ALA CB C 13 19.662 0.01 . . . . . . . 17 ALA CB . 50766 2 8 . 1 . 1 17 17 ALA N N 15 126.198 0.02 . . . . . . . 17 ALA N . 50766 2 9 . 1 . 1 18 18 SER H H 1 8.059 0.00 . . . . . . . 18 SER H . 50766 2 10 . 1 . 1 18 18 SER CA C 13 55.090 0.01 . . . . . . . 18 SER CA . 50766 2 11 . 1 . 1 18 18 SER CB C 13 64.591 0.00 . . . . . . . 18 SER CB . 50766 2 12 . 1 . 1 18 18 SER N N 15 114.865 0.01 . . . . . . . 18 SER N . 50766 2 13 . 1 . 1 28 28 PRO C C 13 176.072 0.00 . . . . . . . 28 PRO C . 50766 2 14 . 1 . 1 28 28 PRO CA C 13 62.917 0.00 . . . . . . . 28 PRO CA . 50766 2 15 . 1 . 1 28 28 PRO CB C 13 34.422 0.00 . . . . . . . 28 PRO CB . 50766 2 16 . 1 . 1 29 29 ALA H H 1 8.669 0.00 . . . . . . . 29 ALA H . 50766 2 17 . 1 . 1 29 29 ALA C C 13 178.025 0.00 . . . . . . . 29 ALA C . 50766 2 18 . 1 . 1 29 29 ALA CA C 13 52.895 0.02 . . . . . . . 29 ALA CA . 50766 2 19 . 1 . 1 29 29 ALA CB C 13 19.184 0.00 . . . . . . . 29 ALA CB . 50766 2 20 . 1 . 1 29 29 ALA N N 15 125.487 0.02 . . . . . . . 29 ALA N . 50766 2 21 . 1 . 1 30 30 THR H H 1 8.177 0.00 . . . . . . . 30 THR H . 50766 2 22 . 1 . 1 30 30 THR CA C 13 61.745 0.00 . . . . . . . 30 THR CA . 50766 2 23 . 1 . 1 30 30 THR CB C 13 70.125 0.00 . . . . . . . 30 THR CB . 50766 2 24 . 1 . 1 30 30 THR N N 15 113.376 0.01 . . . . . . . 30 THR N . 50766 2 stop_ save_