################################### # 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 52446 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SARS-CoV-2 Fusion Domain Mutant K825A Chemical Shifts 1H 13C 15N' _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 HNCO' . . . 52446 1 2 '3D HNCA' . . . 52446 1 3 '3D HN(CA)CO' . . . 52446 1 4 '3D HN(CO)CA' . . . 52446 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 . . 52446 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 SER C C 13 171.675 0.00 . . . . . . . 816 SER C . 52446 1 2 . 1 . 1 1 1 SER CA C 13 56.764 0.00 . . . . . . . 816 SER CA . 52446 1 3 . 1 . 1 2 2 PFF H H 1 9.298 0.00 . . . . . . . 817 PHE H . 52446 1 4 . 1 . 1 2 2 PFF C C 13 176.979 0.00 . . . . . . . 817 PHE C . 52446 1 5 . 1 . 1 2 2 PFF CA C 13 61.233 0.01 . . . . . . . 817 PHE CA . 52446 1 6 . 1 . 1 2 2 PFF N N 15 124.669 0.02 . . . . . . . 817 PHE N . 52446 1 7 . 1 . 1 3 3 ILE H H 1 8.561 0.00 . . . . . . . 818 ILE H . 52446 1 8 . 1 . 1 3 3 ILE C C 13 176.773 0.00 . . . . . . . 818 ILE C . 52446 1 9 . 1 . 1 3 3 ILE CA C 13 63.805 0.00 . . . . . . . 818 ILE CA . 52446 1 10 . 1 . 1 3 3 ILE N N 15 118.306 0.03 . . . . . . . 818 ILE N . 52446 1 11 . 1 . 1 4 4 GLU H H 1 7.476 0.00 . . . . . . . 819 GLU H . 52446 1 12 . 1 . 1 4 4 GLU C C 13 177.637 0.00 . . . . . . . 819 GLU C . 52446 1 13 . 1 . 1 4 4 GLU CA C 13 60.014 0.01 . . . . . . . 819 GLU CA . 52446 1 14 . 1 . 1 4 4 GLU N N 15 119.195 0.02 . . . . . . . 819 GLU N . 52446 1 15 . 1 . 1 5 5 ASP H H 1 7.854 0.00 . . . . . . . 820 ASP H . 52446 1 16 . 1 . 1 5 5 ASP C C 13 178.479 0.00 . . . . . . . 820 ASP C . 52446 1 17 . 1 . 1 5 5 ASP CA C 13 57.276 0.02 . . . . . . . 820 ASP CA . 52446 1 18 . 1 . 1 5 5 ASP N N 15 118.775 0.02 . . . . . . . 820 ASP N . 52446 1 19 . 1 . 1 6 6 LEU H H 1 7.929 0.00 . . . . . . . 821 LEU H . 52446 1 20 . 1 . 1 6 6 LEU C C 13 178.674 0.00 . . . . . . . 821 LEU C . 52446 1 21 . 1 . 1 6 6 LEU CA C 13 58.165 0.01 . . . . . . . 821 LEU CA . 52446 1 22 . 1 . 1 6 6 LEU N N 15 120.931 0.02 . . . . . . . 821 LEU N . 52446 1 23 . 1 . 1 7 7 LEU H H 1 7.866 0.00 . . . . . . . 822 LEU H . 52446 1 24 . 1 . 1 7 7 LEU C C 13 178.194 0.00 . . . . . . . 822 LEU C . 52446 1 25 . 1 . 1 7 7 LEU CA C 13 57.889 0.02 . . . . . . . 822 LEU CA . 52446 1 26 . 1 . 1 7 7 LEU N N 15 117.697 0.00 . . . . . . . 822 LEU N . 52446 1 27 . 1 . 1 8 8 PFF H H 1 8.350 0.00 . . . . . . . 823 PHE H . 52446 1 28 . 1 . 1 8 8 PFF C C 13 178.021 0.00 . . . . . . . 823 PHE C . 52446 1 29 . 1 . 1 8 8 PFF CA C 13 60.630 0.01 . . . . . . . 823 PHE CA . 52446 1 30 . 1 . 1 8 8 PFF N N 15 117.175 0.01 . . . . . . . 823 PHE N . 52446 1 31 . 1 . 1 9 9 ASN H H 1 8.067 0.00 . . . . . . . 824 ASN H . 52446 1 32 . 1 . 1 9 9 ASN C C 13 176.605 0.00 . . . . . . . 824 ASN C . 52446 1 33 . 1 . 1 9 9 ASN CA C 13 55.686 0.02 . . . . . . . 824 ASN CA . 52446 1 34 . 1 . 1 9 9 ASN N N 15 117.397 0.00 . . . . . . . 824 ASN N . 52446 1 35 . 1 . 1 10 10 ALA H H 1 8.242 0.00 . . . . . . . 825 ALA H . 52446 1 36 . 1 . 1 10 10 ALA C C 13 178.296 0.00 . . . . . . . 825 ALA C . 52446 1 37 . 1 . 1 10 10 ALA CA C 13 55.111 0.01 . . . . . . . 825 ALA CA . 52446 1 38 . 1 . 1 10 10 ALA N N 15 122.169 0.01 . . . . . . . 825 ALA N . 52446 1 39 . 1 . 1 11 11 VAL H H 1 7.843 0.00 . . . . . . . 826 VAL H . 52446 1 40 . 1 . 1 11 11 VAL C C 13 176.909 0.00 . . . . . . . 826 VAL C . 52446 1 41 . 1 . 1 11 11 VAL CA C 13 65.251 0.03 . . . . . . . 826 VAL CA . 52446 1 42 . 1 . 1 11 11 VAL N N 15 114.443 0.01 . . . . . . . 826 VAL N . 52446 1 43 . 1 . 1 12 12 THR H H 1 7.608 0.00 . . . . . . . 827 THR H . 52446 1 44 . 1 . 1 12 12 THR C C 13 176.104 0.00 . . . . . . . 827 THR C . 52446 1 45 . 1 . 1 12 12 THR CA C 13 64.618 0.01 . . . . . . . 827 THR CA . 52446 1 46 . 1 . 1 12 12 THR N N 15 113.397 0.00 . . . . . . . 827 THR N . 52446 1 47 . 1 . 1 13 13 LEU H H 1 7.816 0.01 . . . . . . . 828 LEU H . 52446 1 48 . 1 . 1 13 13 LEU C C 13 178.079 0.00 . . . . . . . 828 LEU C . 52446 1 49 . 1 . 1 13 13 LEU CA C 13 56.895 0.00 . . . . . . . 828 LEU CA . 52446 1 50 . 1 . 1 13 13 LEU N N 15 121.287 0.01 . . . . . . . 828 LEU N . 52446 1 51 . 1 . 1 14 14 ALA H H 1 7.812 0.00 . . . . . . . 829 ALA H . 52446 1 52 . 1 . 1 14 14 ALA C C 13 177.762 0.00 . . . . . . . 829 ALA C . 52446 1 53 . 1 . 1 14 14 ALA CA C 13 53.695 0.04 . . . . . . . 829 ALA CA . 52446 1 54 . 1 . 1 14 14 ALA N N 15 120.413 0.01 . . . . . . . 829 ALA N . 52446 1 55 . 1 . 1 15 15 ASP H H 1 8.006 0.00 . . . . . . . 830 ASP H . 52446 1 56 . 1 . 1 15 15 ASP C C 13 175.852 0.00 . . . . . . . 830 ASP C . 52446 1 57 . 1 . 1 15 15 ASP CA C 13 54.240 0.03 . . . . . . . 830 ASP CA . 52446 1 58 . 1 . 1 15 15 ASP N N 15 116.525 0.02 . . . . . . . 830 ASP N . 52446 1 59 . 1 . 1 16 16 ALA H H 1 8.170 0.00 . . . . . . . 831 ALA H . 52446 1 60 . 1 . 1 16 16 ALA C C 13 178.932 0.00 . . . . . . . 831 ALA C . 52446 1 61 . 1 . 1 16 16 ALA CA C 13 53.935 0.02 . . . . . . . 831 ALA CA . 52446 1 62 . 1 . 1 16 16 ALA N N 15 122.770 0.02 . . . . . . . 831 ALA N . 52446 1 63 . 1 . 1 17 17 GLY H H 1 8.403 0.00 . . . . . . . 832 GLY H . 52446 1 64 . 1 . 1 17 17 GLY C C 13 175.796 0.00 . . . . . . . 832 GLY C . 52446 1 65 . 1 . 1 17 17 GLY CA C 13 46.828 0.01 . . . . . . . 832 GLY CA . 52446 1 66 . 1 . 1 17 17 GLY N N 15 106.819 0.01 . . . . . . . 832 GLY N . 52446 1 67 . 1 . 1 18 18 PFF H H 1 8.084 0.01 . . . . . . . 833 PHE H . 52446 1 68 . 1 . 1 18 18 PFF C C 13 176.667 0.00 . . . . . . . 833 PHE C . 52446 1 69 . 1 . 1 18 18 PFF CA C 13 60.603 0.02 . . . . . . . 833 PHE CA . 52446 1 70 . 1 . 1 18 18 PFF N N 15 120.757 0.02 . . . . . . . 833 PHE N . 52446 1 71 . 1 . 1 19 19 ILE H H 1 7.688 0.00 . . . . . . . 834 ILE H . 52446 1 72 . 1 . 1 19 19 ILE C C 13 177.647 0.00 . . . . . . . 834 ILE C . 52446 1 73 . 1 . 1 19 19 ILE CA C 13 63.441 0.00 . . . . . . . 834 ILE CA . 52446 1 74 . 1 . 1 19 19 ILE N N 15 118.188 0.01 . . . . . . . 834 ILE N . 52446 1 75 . 1 . 1 20 20 LYS H H 1 7.774 0.00 . . . . . . . 835 LYS H . 52446 1 76 . 1 . 1 20 20 LYS C C 13 178.138 0.00 . . . . . . . 835 LYS C . 52446 1 77 . 1 . 1 20 20 LYS CA C 13 59.016 0.08 . . . . . . . 835 LYS CA . 52446 1 78 . 1 . 1 20 20 LYS N N 15 119.802 0.04 . . . . . . . 835 LYS N . 52446 1 79 . 1 . 1 21 21 GLN H H 1 7.700 0.00 . . . . . . . 836 GLN H . 52446 1 80 . 1 . 1 21 21 GLN CA C 13 57.929 0.00 . . . . . . . 836 GLN CA . 52446 1 81 . 1 . 1 21 21 GLN N N 15 116.706 0.01 . . . . . . . 836 GLN N . 52446 1 82 . 1 . 1 22 22 TYR H H 1 7.740 0.00 . . . . . . . 837 TYR H . 52446 1 83 . 1 . 1 22 22 TYR C C 13 176.868 0.00 . . . . . . . 837 TYR C . 52446 1 84 . 1 . 1 22 22 TYR N N 15 117.247 0.00 . . . . . . . 837 TYR N . 52446 1 85 . 1 . 1 23 23 GLY H H 1 8.041 0.00 . . . . . . . 838 GLY H . 52446 1 86 . 1 . 1 23 23 GLY C C 13 174.817 0.00 . . . . . . . 838 GLY C . 52446 1 87 . 1 . 1 23 23 GLY CA C 13 47.202 0.00 . . . . . . . 838 GLY CA . 52446 1 88 . 1 . 1 23 23 GLY N N 15 107.547 0.00 . . . . . . . 838 GLY N . 52446 1 89 . 1 . 1 24 24 ASP H H 1 8.201 0.00 . . . . . . . 839 ASP H . 52446 1 90 . 1 . 1 24 24 ASP C C 13 177.255 0.00 . . . . . . . 839 ASP C . 52446 1 91 . 1 . 1 24 24 ASP CA C 13 55.537 0.07 . . . . . . . 839 ASP CA . 52446 1 92 . 1 . 1 24 24 ASP N N 15 119.361 0.04 . . . . . . . 839 ASP N . 52446 1 93 . 1 . 1 25 25 CYS H H 1 8.037 0.00 . . . . . . . 840 CYS H . 52446 1 94 . 1 . 1 25 25 CYS C C 13 175.128 0.00 . . . . . . . 840 CYS C . 52446 1 95 . 1 . 1 25 25 CYS CA C 13 56.283 0.00 . . . . . . . 840 CYS CA . 52446 1 96 . 1 . 1 25 25 CYS N N 15 116.963 0.02 . . . . . . . 840 CYS N . 52446 1 97 . 1 . 1 26 26 LEU H H 1 7.918 0.01 . . . . . . . 841 LEU H . 52446 1 98 . 1 . 1 26 26 LEU CA C 13 56.246 0.06 . . . . . . . 841 LEU CA . 52446 1 99 . 1 . 1 26 26 LEU N N 15 119.440 0.04 . . . . . . . 841 LEU N . 52446 1 100 . 1 . 1 27 27 GLY H H 1 8.073 0.00 . . . . . . . 842 GLY H . 52446 1 101 . 1 . 1 27 27 GLY C C 13 174.410 0.00 . . . . . . . 842 GLY C . 52446 1 102 . 1 . 1 27 27 GLY CA C 13 45.990 0.00 . . . . . . . 842 GLY CA . 52446 1 103 . 1 . 1 27 27 GLY N N 15 106.114 0.05 . . . . . . . 842 GLY N . 52446 1 104 . 1 . 1 28 28 ASP H H 1 7.987 0.00 . . . . . . . 843 ASP H . 52446 1 105 . 1 . 1 28 28 ASP C C 13 176.945 0.00 . . . . . . . 843 ASP C . 52446 1 106 . 1 . 1 28 28 ASP CA C 13 54.671 0.00 . . . . . . . 843 ASP CA . 52446 1 107 . 1 . 1 28 28 ASP N N 15 120.806 0.02 . . . . . . . 843 ASP N . 52446 1 108 . 1 . 1 29 29 ILE H H 1 8.182 0.00 . . . . . . . 844 ILE H . 52446 1 109 . 1 . 1 29 29 ILE N N 15 121.126 0.00 . . . . . . . 844 ILE N . 52446 1 110 . 1 . 1 30 30 ALA H H 1 8.175 0.00 . . . . . . . 845 ALA H . 52446 1 111 . 1 . 1 30 30 ALA N N 15 123.492 0.00 . . . . . . . 845 ALA N . 52446 1 112 . 1 . 1 31 31 ALA H H 1 7.855 0.00 . . . . . . . 846 ALA H . 52446 1 113 . 1 . 1 31 31 ALA N N 15 118.301 0.00 . . . . . . . 846 ALA N . 52446 1 114 . 1 . 1 32 32 ARG H H 1 7.806 0.00 . . . . . . . 847 ARG H . 52446 1 115 . 1 . 1 32 32 ARG C C 13 175.403 0.00 . . . . . . . 847 ARG C . 52446 1 116 . 1 . 1 32 32 ARG CA C 13 57.344 0.00 . . . . . . . 847 ARG CA . 52446 1 117 . 1 . 1 32 32 ARG N N 15 116.721 0.00 . . . . . . . 847 ARG N . 52446 1 118 . 1 . 1 33 33 ASP H H 1 8.080 0.00 . . . . . . . 848 ASP H . 52446 1 119 . 1 . 1 33 33 ASP CA C 13 53.714 0.00 . . . . . . . 848 ASP CA . 52446 1 120 . 1 . 1 33 33 ASP N N 15 118.271 0.01 . . . . . . . 848 ASP N . 52446 1 121 . 1 . 1 34 34 LEU H H 1 8.090 0.00 . . . . . . . 849 LEU H . 52446 1 122 . 1 . 1 34 34 LEU N N 15 120.683 0.00 . . . . . . . 849 LEU N . 52446 1 123 . 1 . 1 35 35 ILE H H 1 7.921 0.00 . . . . . . . 850 ILE H . 52446 1 124 . 1 . 1 35 35 ILE N N 15 118.887 0.00 . . . . . . . 850 ILE N . 52446 1 125 . 1 . 1 36 36 CYS H H 1 8.423 0.00 . . . . . . . 851 CYS H . 52446 1 126 . 1 . 1 36 36 CYS C C 13 174.472 0.00 . . . . . . . 851 CYS C . 52446 1 127 . 1 . 1 36 36 CYS CA C 13 56.896 0.00 . . . . . . . 851 CYS CA . 52446 1 128 . 1 . 1 36 36 CYS N N 15 119.421 0.00 . . . . . . . 851 CYS N . 52446 1 129 . 1 . 1 37 37 ALA H H 1 7.980 0.00 . . . . . . . 852 ALA H . 52446 1 130 . 1 . 1 37 37 ALA C C 13 177.357 0.00 . . . . . . . 852 ALA C . 52446 1 131 . 1 . 1 37 37 ALA CA C 13 53.031 0.00 . . . . . . . 852 ALA CA . 52446 1 132 . 1 . 1 37 37 ALA N N 15 123.102 0.01 . . . . . . . 852 ALA N . 52446 1 133 . 1 . 1 38 38 GLN H H 1 7.914 0.00 . . . . . . . 853 GLN H . 52446 1 134 . 1 . 1 38 38 GLN C C 13 175.687 0.00 . . . . . . . 853 GLN C . 52446 1 135 . 1 . 1 38 38 GLN CA C 13 56.299 0.02 . . . . . . . 853 GLN CA . 52446 1 136 . 1 . 1 38 38 GLN N N 15 117.050 0.00 . . . . . . . 853 GLN N . 52446 1 137 . 1 . 1 39 39 LYS H H 1 7.864 0.00 . . . . . . . 854 LYS H . 52446 1 138 . 1 . 1 39 39 LYS C C 13 175.410 0.00 . . . . . . . 854 LYS C . 52446 1 139 . 1 . 1 39 39 LYS CA C 13 56.099 0.01 . . . . . . . 854 LYS CA . 52446 1 140 . 1 . 1 39 39 LYS N N 15 120.305 0.02 . . . . . . . 854 LYS N . 52446 1 141 . 1 . 1 40 40 PFF H H 1 7.615 0.00 . . . . . . . 855 PHE H . 52446 1 142 . 1 . 1 40 40 PFF CA C 13 58.471 0.00 . . . . . . . 855 PHE CA . 52446 1 143 . 1 . 1 40 40 PFF N N 15 123.685 0.00 . . . . . . . 855 PHE N . 52446 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 52446 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'SARS-CoV-2 Fusion Domain Mutant K825A Chemical Shifts 19F' _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 5 '1H 19F' . . . 52446 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 . . 52446 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 PFF F F 19 -116.83 0.00 . . . . . . . 817 PHE F . 52446 2 2 . 1 . 1 8 8 PFF F F 19 -117.48 0.00 . . . . . . . 823 PHE F . 52446 2 3 . 1 . 1 18 18 PFF F F 19 -116.68 0.00 . . . . . . . 833 PHE F . 52446 2 4 . 1 . 1 40 40 PFF F F 19 -117.73 0.00 . . . . . . . 855 PHE F . 52446 2 stop_ save_