################################### # 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 50805 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'H3 tetrasome' _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' . . . 50805 1 2 '3D HNCACB' . . . 50805 1 3 '3D CBCA(CO)NH' . . . 50805 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 . . 50805 1 2 $software_2 . . 50805 1 3 $software_3 . . 50805 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 ARG CA C 13 56.44016 0.08289 . 1 . . . . . 2 R CA . 50805 1 2 . 1 . 1 2 2 ARG CB C 13 30.98784 0.00419 . 1 . . . . . 2 R CB . 50805 1 3 . 1 . 1 3 3 THR H H 1 8.34685 0.00195 . 1 . . . . . 3 T HN . 50805 1 4 . 1 . 1 3 3 THR CA C 13 62.05619 0.08196 . 1 . . . . . 3 T CA . 50805 1 5 . 1 . 1 3 3 THR CB C 13 70.11773 0.00348 . 1 . . . . . 3 T CB . 50805 1 6 . 1 . 1 3 3 THR N N 15 116.48244 0.00914 . 1 . . . . . 3 T N . 50805 1 7 . 1 . 1 4 4 LYS H H 1 8.48074 9.83E-04 . 1 . . . . . 4 K HN . 50805 1 8 . 1 . 1 4 4 LYS CA C 13 56.54619 0.05681 . 1 . . . . . 4 K CA . 50805 1 9 . 1 . 1 4 4 LYS CB C 13 33.2666 0.01849 . 1 . . . . . 4 K CB . 50805 1 10 . 1 . 1 4 4 LYS N N 15 124.08532 0.02388 . 1 . . . . . 4 K N . 50805 1 11 . 1 . 1 5 5 GLN H H 1 8.60315 9.15E-04 . 1 . . . . . 5 Q HN . 50805 1 12 . 1 . 1 5 5 GLN CA C 13 56.10097 0.05992 . 1 . . . . . 5 Q CA . 50805 1 13 . 1 . 1 5 5 GLN CB C 13 29.58764 0.02261 . 1 . . . . . 5 Q CB . 50805 1 14 . 1 . 1 5 5 GLN N N 15 122.19596 0.00608 . 1 . . . . . 5 Q N . 50805 1 15 . 1 . 1 6 6 THR H H 1 8.15808 9.02E-04 . 1 . . . . . 6 T HN . 50805 1 16 . 1 . 1 6 6 THR CA C 13 62.08765 0.08291 . 1 . . . . . 6 T CA . 50805 1 17 . 1 . 1 6 6 THR CB C 13 69.91592 0.01352 . 1 . . . . . 6 T CB . 50805 1 18 . 1 . 1 6 6 THR N N 15 115.42353 0.00284 . 1 . . . . . 6 T N . 50805 1 19 . 1 . 1 7 7 ALA H H 1 8.33971 6.54E-04 . 1 . . . . . 7 A HN . 50805 1 20 . 1 . 1 7 7 ALA CA C 13 52.5427 0.02825 . 1 . . . . . 7 A CA . 50805 1 21 . 1 . 1 7 7 ALA CB C 13 19.42465 0.0194 . 1 . . . . . 7 A CB . 50805 1 22 . 1 . 1 7 7 ALA N N 15 126.472 0.00576 . 1 . . . . . 7 A N . 50805 1 23 . 1 . 1 8 8 ARG H H 1 8.32236 3.13E-04 . 5 . . . . . 8 R HN . 50805 1 24 . 1 . 1 8 8 ARG CA C 13 56.22141 0.03243 . 5 . . . . . 8 R CA . 50805 1 25 . 1 . 1 8 8 ARG CB C 13 30.98781 0.01613 . 5 . . . . . 8 R CB . 50805 1 26 . 1 . 1 8 8 ARG N N 15 120.73563 0.00839 . 5 . . . . . 8 R N . 50805 1 27 . 1 . 1 9 9 LYS H H 1 8.45952 0.00164 . 5 . . . . . 9 K HN . 50805 1 28 . 1 . 1 9 9 LYS CA C 13 56.5237 0.07809 . 5 . . . . . 9 K CA . 50805 1 29 . 1 . 1 9 9 LYS CB C 13 33.27277 0.01903 . 5 . . . . . 9 K CB . 50805 1 30 . 1 . 1 9 9 LYS N N 15 122.8796 0.00663 . 5 . . . . . 9 K N . 50805 1 31 . 1 . 1 10 10 SER H H 1 8.41672 6.80E-04 . 1 . . . . . 10 S HN . 50805 1 32 . 1 . 1 10 10 SER CA C 13 58.33476 0.09567 . 1 . . . . . 10 S CA . 50805 1 33 . 1 . 1 10 10 SER CB C 13 63.92577 0.02319 . 1 . . . . . 10 S CB . 50805 1 34 . 1 . 1 10 10 SER N N 15 117.07954 0.00954 . 1 . . . . . 10 S N . 50805 1 35 . 1 . 1 11 11 THR H H 1 8.25373 8.12E-04 . 1 . . . . . 11 T HN . 50805 1 36 . 1 . 1 11 11 THR CA C 13 62.00268 0.07616 . 1 . . . . . 11 T CA . 50805 1 37 . 1 . 1 11 11 THR CB C 13 69.89066 0.01005 . 1 . . . . . 11 T CB . 50805 1 38 . 1 . 1 11 11 THR N N 15 115.28354 0.00622 . 1 . . . . . 11 T N . 50805 1 39 . 1 . 1 12 12 GLY H H 1 8.43567 0.00243 . 5 . . . . . 12 G HN . 50805 1 40 . 1 . 1 12 12 GLY CA C 13 45.5256 0.01568 . 5 . . . . . 12 G CA . 50805 1 41 . 1 . 1 12 12 GLY N N 15 110.91013 0.00279 . 5 . . . . . 12 G N . 50805 1 42 . 1 . 1 13 13 GLY H H 1 8.29657 1.26E-04 . 9 . . . . . 13 G HN . 50805 1 43 . 1 . 1 13 13 GLY CA C 13 45.29143 0.04275 . 9 . . . . . 13 G CA . 50805 1 44 . 1 . 1 13 13 GLY N N 15 108.79694 0 . 9 . . . . . 13 G N . 50805 1 45 . 1 . 1 14 14 LYS H H 1 8.18879 1.73E-04 . 1 . . . . . 14 K HN . 50805 1 46 . 1 . 1 14 14 LYS CA C 13 56.01362 0.01252 . 1 . . . . . 14 K CA . 50805 1 47 . 1 . 1 14 14 LYS CB C 13 33.40674 0.03774 . 1 . . . . . 14 K CB . 50805 1 48 . 1 . 1 14 14 LYS N N 15 120.81748 0.0034 . 1 . . . . . 14 K N . 50805 1 49 . 1 . 1 15 15 ALA H H 1 8.40237 0.00121 . 1 . . . . . 15 A HN . 50805 1 50 . 1 . 1 15 15 ALA CA C 13 50.61955 0 . 1 . . . . . 15 A CA . 50805 1 51 . 1 . 1 15 15 ALA CB C 13 18.31933 0 . 1 . . . . . 15 A CB . 50805 1 52 . 1 . 1 15 15 ALA N N 15 126.8853 0.00814 . 1 . . . . . 15 A N . 50805 1 53 . 1 . 1 16 16 PRO CA C 13 63.02873 0.01247 . 1 . . . . . 16 P CA . 50805 1 54 . 1 . 1 16 16 PRO CB C 13 32.14671 0.04798 . 1 . . . . . 16 P CB . 50805 1 55 . 1 . 1 17 17 ARG H H 1 8.46176 6.75E-04 . 1 . . . . . 17 R HN . 50805 1 56 . 1 . 1 17 17 ARG CA C 13 56.36946 0.02558 . 1 . . . . . 17 R CA . 50805 1 57 . 1 . 1 17 17 ARG CB C 13 30.95497 0.0173 . 1 . . . . . 17 R CB . 50805 1 58 . 1 . 1 17 17 ARG N N 15 121.57586 0.00656 . 1 . . . . . 17 R N . 50805 1 59 . 1 . 1 18 18 LYS H H 1 8.42374 9.41E-04 . 5 . . . . . 18 K HN . 50805 1 60 . 1 . 1 18 18 LYS CA C 13 56.59588 0.02983 . 5 . . . . . 18 K CA . 50805 1 61 . 1 . 1 18 18 LYS CB C 13 33.20082 0.01663 . 5 . . . . . 18 K CB . 50805 1 62 . 1 . 1 18 18 LYS N N 15 122.53109 0.00721 . 5 . . . . . 18 K N . 50805 1 63 . 1 . 1 19 19 GLN H H 1 8.39582 0.00124 . 1 . . . . . 19 Q HN . 50805 1 64 . 1 . 1 19 19 GLN CA C 13 55.9364 0.03939 . 1 . . . . . 19 Q CA . 50805 1 65 . 1 . 1 19 19 GLN CB C 13 29.60316 0.04381 . 1 . . . . . 19 Q CB . 50805 1 66 . 1 . 1 19 19 GLN N N 15 121.57602 0.00604 . 1 . . . . . 19 Q N . 50805 1 67 . 1 . 1 20 20 LEU H H 1 8.2934 0.00117 . 1 . . . . . 20 L HN . 50805 1 68 . 1 . 1 20 20 LEU CA C 13 55.33332 0.08035 . 1 . . . . . 20 L CA . 50805 1 69 . 1 . 1 20 20 LEU CB C 13 42.62343 0.03296 . 1 . . . . . 20 L CB . 50805 1 70 . 1 . 1 20 20 LEU N N 15 123.76889 0.00489 . 1 . . . . . 20 L N . 50805 1 71 . 1 . 1 21 21 ALA H H 1 8.35233 4.57E-04 . 1 . . . . . 21 A HN . 50805 1 72 . 1 . 1 21 21 ALA CA C 13 52.69478 0.017 . 1 . . . . . 21 A CA . 50805 1 73 . 1 . 1 21 21 ALA CB C 13 19.33652 0.01583 . 1 . . . . . 21 A CB . 50805 1 74 . 1 . 1 21 21 ALA N N 15 124.72729 0.00541 . 1 . . . . . 21 A N . 50805 1 75 . 1 . 1 22 22 THR H H 1 8.01021 3.83E-04 . 1 . . . . . 22 T HN . 50805 1 76 . 1 . 1 22 22 THR CA C 13 62.07272 0.10056 . 1 . . . . . 22 T CA . 50805 1 77 . 1 . 1 22 22 THR CB C 13 69.94889 0.03428 . 1 . . . . . 22 T CB . 50805 1 78 . 1 . 1 22 22 THR N N 15 113.12627 0.00349 . 1 . . . . . 22 T N . 50805 1 79 . 1 . 1 23 23 LYS H H 1 8.31132 8.63E-04 . 1 . . . . . 23 K HN . 50805 1 80 . 1 . 1 23 23 LYS CA C 13 56.76202 0.03981 . 1 . . . . . 23 K CA . 50805 1 81 . 1 . 1 23 23 LYS CB C 13 33.07425 0.01905 . 1 . . . . . 23 K CB . 50805 1 82 . 1 . 1 23 23 LYS N N 15 123.56149 0.02179 . 1 . . . . . 23 K N . 50805 1 83 . 1 . 1 24 24 ALA H H 1 8.28819 3.51E-04 . 1 . . . . . 24 A HN . 50805 1 84 . 1 . 1 24 24 ALA CA C 13 52.64175 0.03076 . 1 . . . . . 24 A CA . 50805 1 85 . 1 . 1 24 24 ALA CB C 13 19.34195 0.01649 . 1 . . . . . 24 A CB . 50805 1 86 . 1 . 1 24 24 ALA N N 15 124.9181 0.01299 . 1 . . . . . 24 A N . 50805 1 87 . 1 . 1 25 25 ALA H H 1 8.17983 3.11E-04 . 1 . . . . . 25 A HN . 50805 1 88 . 1 . 1 25 25 ALA CA C 13 52.58621 0.04669 . 1 . . . . . 25 A CA . 50805 1 89 . 1 . 1 25 25 ALA CB C 13 19.32658 0.01508 . 1 . . . . . 25 A CB . 50805 1 90 . 1 . 1 25 25 ALA N N 15 123.22048 0.00334 . 1 . . . . . 25 A N . 50805 1 91 . 1 . 1 26 26 ARG H H 1 8.25311 0.00105 . 5 . . . . . 26 R HN . 50805 1 92 . 1 . 1 26 26 ARG CA C 13 56.33953 0.0392 . 5 . . . . . 26 R CA . 50805 1 93 . 1 . 1 26 26 ARG CB C 13 30.96777 0.04066 . 5 . . . . . 26 R CB . 50805 1 94 . 1 . 1 26 26 ARG N N 15 120.23621 0.00392 . 5 . . . . . 26 R N . 50805 1 95 . 1 . 1 27 27 LYS H H 1 8.371 0.00175 . 5 . . . . . 27 K HN . 50805 1 96 . 1 . 1 27 27 LYS CA C 13 56.59249 0.11457 . 5 . . . . . 27 K CA . 50805 1 97 . 1 . 1 27 27 LYS CB C 13 33.19717 0.01398 . 5 . . . . . 27 K CB . 50805 1 98 . 1 . 1 27 27 LYS N N 15 122.38665 0.01208 . 5 . . . . . 27 K N . 50805 1 99 . 1 . 1 28 28 SER H H 1 8.238 0.00145 . 1 . . . . . 28 S HN . 50805 1 100 . 1 . 1 28 28 SER CA C 13 58.20679 0.05151 . 1 . . . . . 28 S CA . 50805 1 101 . 1 . 1 28 28 SER CB C 13 64.13233 0.00737 . 1 . . . . . 28 S CB . 50805 1 102 . 1 . 1 28 28 SER N N 15 116.81295 0.00685 . 1 . . . . . 28 S N . 50805 1 103 . 1 . 1 29 29 ALA H H 1 8.27135 5.05E-04 . 1 . . . . . 29 A HN . 50805 1 104 . 1 . 1 29 29 ALA CA C 13 50.68209 0 . 1 . . . . . 29 A CA . 50805 1 105 . 1 . 1 29 29 ALA CB C 13 18.44742 0 . 1 . . . . . 29 A CB . 50805 1 106 . 1 . 1 29 29 ALA N N 15 126.90348 0.00528 . 1 . . . . . 29 A N . 50805 1 107 . 1 . 1 30 30 PRO CA C 13 63.16882 0.00759 . 1 . . . . . 30 P CA . 50805 1 108 . 1 . 1 30 30 PRO CB C 13 32.15065 0.03931 . 1 . . . . . 30 P CB . 50805 1 109 . 1 . 1 31 31 ALA H H 1 8.47234 0.00103 . 1 . . . . . 31 A HN . 50805 1 110 . 1 . 1 31 31 ALA CA C 13 52.68721 0.01276 . 1 . . . . . 31 A CA . 50805 1 111 . 1 . 1 31 31 ALA CB C 13 19.20034 0.03184 . 1 . . . . . 31 A CB . 50805 1 112 . 1 . 1 31 31 ALA N N 15 124.4092 0.00568 . 1 . . . . . 31 A N . 50805 1 113 . 1 . 1 32 32 THR H H 1 8.0858 1.73E-04 . 1 . . . . . 32 T HN . 50805 1 114 . 1 . 1 32 32 THR CA C 13 61.89923 0.04745 . 1 . . . . . 32 T CA . 50805 1 115 . 1 . 1 32 32 THR CB C 13 69.97217 0.01938 . 1 . . . . . 32 T CB . 50805 1 116 . 1 . 1 32 32 THR N N 15 112.40905 0.00185 . 1 . . . . . 32 T N . 50805 1 117 . 1 . 1 33 33 GLY H H 1 8.39704 0.00207 . 5 . . . . . 33 G HN . 50805 1 118 . 1 . 1 33 33 GLY CA C 13 45.52309 0.00997 . 5 . . . . . 33 G CA . 50805 1 119 . 1 . 1 33 33 GLY N N 15 110.88766 0.00477 . 5 . . . . . 33 G N . 50805 1 120 . 1 . 1 34 34 GLY H H 1 8.28783 2.32E-04 . 9 . . . . . 34 G HN . 50805 1 121 . 1 . 1 34 34 GLY CA C 13 45.28508 0.0478 . 9 . . . . . 34 G CA . 50805 1 122 . 1 . 1 34 34 GLY N N 15 108.79698 7.53E-05 . 9 . . . . . 34 G N . 50805 1 123 . 1 . 1 35 35 VAL H H 1 7.98625 6.02E-04 . 1 . . . . . 35 V HN . 50805 1 124 . 1 . 1 35 35 VAL CA C 13 62.33619 0.06361 . 1 . . . . . 35 V CA . 50805 1 125 . 1 . 1 35 35 VAL CB C 13 32.88505 0.02748 . 1 . . . . . 35 V CB . 50805 1 126 . 1 . 1 35 35 VAL N N 15 119.29715 0.00349 . 1 . . . . . 35 V N . 50805 1 127 . 1 . 1 36 36 LYS H H 1 8.40686 4.51E-04 . 1 . . . . . 36 K HN . 50805 1 128 . 1 . 1 36 36 LYS CA C 13 56.10288 0.04188 . 1 . . . . . 36 K CA . 50805 1 129 . 1 . 1 36 36 LYS CB C 13 33.08287 0.03748 . 1 . . . . . 36 K CB . 50805 1 130 . 1 . 1 36 36 LYS N N 15 125.62444 0.00436 . 1 . . . . . 36 K N . 50805 1 131 . 1 . 1 37 37 LYS H H 1 8.39508 0.00206 . 1 . . . . . 37 K HN . 50805 1 132 . 1 . 1 37 37 LYS CA C 13 54.40164 0 . 1 . . . . . 37 K CA . 50805 1 133 . 1 . 1 37 37 LYS CB C 13 32.83881 0 . 1 . . . . . 37 K CB . 50805 1 134 . 1 . 1 37 37 LYS N N 15 124.13886 0.02779 . 1 . . . . . 37 K N . 50805 1 stop_ save_