################################### # 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 50806 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'H3 nucleosome' _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' . . . 50806 1 2 '3D HNCACB' . . . 50806 1 3 '3D CBCA(CO)NH' . . . 50806 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 . . 50806 1 2 $software_2 . . 50806 1 3 $software_3 . . 50806 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 56.43 0.04082 . 1 . . . . . 2 R CA . 50806 1 2 . 1 . 1 2 2 ARG CB C 13 30.916 0.01169 . 1 . . . . . 2 R CB . 50806 1 3 . 1 . 1 3 3 THR H H 1 8.23 0.00681 . 1 . . . . . 3 T HN . 50806 1 4 . 1 . 1 3 3 THR CA C 13 61.875 0.01288 . 1 . . . . . 3 T CA . 50806 1 5 . 1 . 1 3 3 THR CB C 13 70.017 0.03699 . 1 . . . . . 3 T CB . 50806 1 6 . 1 . 1 3 3 THR N N 15 115.816 0.02474 . 1 . . . . . 3 T N . 50806 1 7 . 1 . 1 4 4 LYS H H 1 8.409 0.0044 . 1 . . . . . 4 K HN . 50806 1 8 . 1 . 1 4 4 LYS CA C 13 56.64 0.04124 . 1 . . . . . 4 K CA . 50806 1 9 . 1 . 1 4 4 LYS CB C 13 33.172 0.04918 . 1 . . . . . 4 K CB . 50806 1 10 . 1 . 1 4 4 LYS N N 15 123.439 0.01668 . 1 . . . . . 4 K N . 50806 1 11 . 1 . 1 5 5 GLN H H 1 8.495 0.00521 . 1 . . . . . 5 Q HN . 50806 1 12 . 1 . 1 5 5 GLN CA C 13 56.343 0.04729 . 1 . . . . . 5 Q CA . 50806 1 13 . 1 . 1 5 5 GLN CB C 13 29.382 0.09679 . 1 . . . . . 5 Q CB . 50806 1 14 . 1 . 1 5 5 GLN N N 15 121.645 0.03096 . 1 . . . . . 5 Q N . 50806 1 15 . 1 . 1 6 6 THR H H 1 8.022 0.00527 . 1 . . . . . 6 T HN . 50806 1 16 . 1 . 1 6 6 THR CA C 13 61.972 0.02491 . 1 . . . . . 6 T CA . 50806 1 17 . 1 . 1 6 6 THR CB C 13 69.751 0.04001 . 1 . . . . . 6 T CB . 50806 1 18 . 1 . 1 6 6 THR N N 15 114.642 0.01232 . 1 . . . . . 6 T N . 50806 1 19 . 1 . 1 7 7 ALA H H 1 8.266 0.00639 . 1 . . . . . 7 A HN . 50806 1 20 . 1 . 1 7 7 ALA CA C 13 52.738 0.01545 . 1 . . . . . 7 A CA . 50806 1 21 . 1 . 1 7 7 ALA CB C 13 19.389 0.03294 . 1 . . . . . 7 A CB . 50806 1 22 . 1 . 1 7 7 ALA N N 15 125.978 0.03771 . 1 . . . . . 7 A N . 50806 1 23 . 1 . 1 8 8 ARG H H 1 8.191 0.00633 . 1 . . . . . 8 R HN . 50806 1 24 . 1 . 1 8 8 ARG CA C 13 56.301 0.03122 . 1 . . . . . 8 R CA . 50806 1 25 . 1 . 1 8 8 ARG CB C 13 30.887 0.02391 . 1 . . . . . 8 R CB . 50806 1 26 . 1 . 1 8 8 ARG N N 15 119.842 0.01501 . 1 . . . . . 8 R N . 50806 1 27 . 1 . 1 9 9 LYS H H 1 8.317 0.00514 . 5 . . . . . 9 K HN . 50806 1 28 . 1 . 1 9 9 LYS CA C 13 56.464 0.02505 . 5 . . . . . 9 K CA . 50806 1 29 . 1 . 1 9 9 LYS CB C 13 33.252 0.04426 . 5 . . . . . 9 K CB . 50806 1 30 . 1 . 1 9 9 LYS N N 15 122.22 0.02957 . 5 . . . . . 9 K N . 50806 1 31 . 1 . 1 10 10 SER H H 1 8.345 0.00724 . 1 . . . . . 10 S HN . 50806 1 32 . 1 . 1 10 10 SER CA C 13 58.367 0.01476 . 1 . . . . . 10 S CA . 50806 1 33 . 1 . 1 10 10 SER CB C 13 63.922 0.02826 . 1 . . . . . 10 S CB . 50806 1 34 . 1 . 1 10 10 SER N N 15 116.741 0.01437 . 1 . . . . . 10 S N . 50806 1 35 . 1 . 1 11 11 THR H H 1 8.156 0.00486 . 1 . . . . . 11 T HN . 50806 1 36 . 1 . 1 11 11 THR CA C 13 62.012 0.01534 . 1 . . . . . 11 T CA . 50806 1 37 . 1 . 1 11 11 THR CB C 13 69.731 0.04797 . 1 . . . . . 11 T CB . 50806 1 38 . 1 . 1 11 11 THR N N 15 114.945 0.01164 . 1 . . . . . 11 T N . 50806 1 39 . 1 . 1 12 12 GLY H H 1 8.398 0.00489 . 1 . . . . . 12 G HN . 50806 1 40 . 1 . 1 12 12 GLY CA C 13 45.601 0.01867 . 1 . . . . . 12 G CA . 50806 1 41 . 1 . 1 12 12 GLY N N 15 110.839 0.00266 . 1 . . . . . 12 G N . 50806 1 42 . 1 . 1 13 13 GLY H H 1 8.236 0.00494 . 1 . . . . . 13 G HN . 50806 1 43 . 1 . 1 13 13 GLY CA C 13 45.348 0.03446 . 1 . . . . . 13 G CA . 50806 1 44 . 1 . 1 13 13 GLY N N 15 108.617 0.14366 . 1 . . . . . 13 G N . 50806 1 45 . 1 . 1 14 14 LYS H H 1 8.086 0.00557 . 1 . . . . . 14 K HN . 50806 1 46 . 1 . 1 14 14 LYS CA C 13 56.008 0.01836 . 1 . . . . . 14 K CA . 50806 1 47 . 1 . 1 14 14 LYS CB C 13 33.36 0.02329 . 1 . . . . . 14 K CB . 50806 1 48 . 1 . 1 14 14 LYS N N 15 120.608 0.00788 . 1 . . . . . 14 K N . 50806 1 49 . 1 . 1 15 15 ALA H H 1 8.304 0.00381 . 1 . . . . . 15 A HN . 50806 1 50 . 1 . 1 15 15 ALA CA C 13 50.682 0 . 1 . . . . . 15 A CA . 50806 1 51 . 1 . 1 15 15 ALA CB C 13 18.38 0 . 1 . . . . . 15 A CB . 50806 1 52 . 1 . 1 15 15 ALA N N 15 126.449 0.01697 . 1 . . . . . 15 A N . 50806 1 53 . 1 . 1 16 16 PRO CA C 13 63.212 0.04761 . 1 . . . . . 16 P CA . 50806 1 54 . 1 . 1 16 16 PRO CB C 13 32.079 0 . 1 . . . . . 16 P CB . 50806 1 55 . 1 . 1 17 17 ARG H H 1 8.374 0.00796 . 1 . . . . . 17 R HN . 50806 1 56 . 1 . 1 17 17 ARG CA C 13 56.48 0.03229 . 1 . . . . . 17 R CA . 50806 1 57 . 1 . 1 17 17 ARG CB C 13 30.843 0.00479 . 1 . . . . . 17 R CB . 50806 1 58 . 1 . 1 17 17 ARG N N 15 121.037 0.03575 . 1 . . . . . 17 R N . 50806 1 59 . 1 . 1 18 18 LYS H H 1 8.333 0.0051 . 5 . . . . . 18 K HN . 50806 1 60 . 1 . 1 18 18 LYS CA C 13 56.704 0.00309 . 5 . . . . . 18 K CA . 50806 1 61 . 1 . 1 18 18 LYS CB C 13 33.086 0.00387 . 5 . . . . . 18 K CB . 50806 1 62 . 1 . 1 18 18 LYS N N 15 122.035 3.39E-05 . 5 . . . . . 18 K N . 50806 1 63 . 1 . 1 19 19 GLN H H 1 8.326 0.0096 . 1 . . . . . 19 Q HN . 50806 1 64 . 1 . 1 19 19 GLN CA C 13 56.297 0.01171 . 1 . . . . . 19 Q CA . 50806 1 65 . 1 . 1 19 19 GLN CB C 13 29.318 0 . 1 . . . . . 19 Q CB . 50806 1 66 . 1 . 1 19 19 GLN N N 15 121.062 0.03013 . 1 . . . . . 19 Q N . 50806 1 67 . 1 . 1 20 20 LEU H H 1 8.214 0.0103 . 1 . . . . . 20 L HN . 50806 1 68 . 1 . 1 20 20 LEU CA C 13 55.681 0 . 1 . . . . . 20 L CA . 50806 1 69 . 1 . 1 20 20 LEU CB C 13 42.488 0 . 1 . . . . . 20 L CB . 50806 1 70 . 1 . 1 20 20 LEU N N 15 122.864 0.05873 . 1 . . . . . 20 L N . 50806 1 71 . 1 . 1 21 21 ALA H H 1 8.274 0.00591 . 1 . . . . . 21 A HN . 50806 1 72 . 1 . 1 21 21 ALA CA C 13 52.923 0.01376 . 1 . . . . . 21 A CA . 50806 1 73 . 1 . 1 21 21 ALA CB C 13 19.252 0.01969 . 1 . . . . . 21 A CB . 50806 1 74 . 1 . 1 21 21 ALA N N 15 123.989 0.00989 . 1 . . . . . 21 A N . 50806 1 75 . 1 . 1 22 22 THR H H 1 7.948 0.00566 . 1 . . . . . 22 T HN . 50806 1 76 . 1 . 1 22 22 THR CA C 13 62.385 0.02588 . 1 . . . . . 22 T CA . 50806 1 77 . 1 . 1 22 22 THR CB C 13 69.698 0.01479 . 1 . . . . . 22 T CB . 50806 1 78 . 1 . 1 22 22 THR N N 15 112.634 0.01986 . 1 . . . . . 22 T N . 50806 1 79 . 1 . 1 23 23 LYS H H 1 8.164 0.00797 . 1 . . . . . 23 K HN . 50806 1 80 . 1 . 1 23 23 LYS CA C 13 57.016 0.02418 . 1 . . . . . 23 K CA . 50806 1 81 . 1 . 1 23 23 LYS CB C 13 32.982 0.04626 . 1 . . . . . 23 K CB . 50806 1 82 . 1 . 1 23 23 LYS N N 15 122.944 0.01876 . 1 . . . . . 23 K N . 50806 1 83 . 1 . 1 24 24 ALA H H 1 8.161 0.00557 . 1 . . . . . 24 A HN . 50806 1 84 . 1 . 1 24 24 ALA CA C 13 52.933 0.01656 . 1 . . . . . 24 A CA . 50806 1 85 . 1 . 1 24 24 ALA CB C 13 19.216 0.00913 . 1 . . . . . 24 A CB . 50806 1 86 . 1 . 1 24 24 ALA N N 15 124.1 0.01924 . 1 . . . . . 24 A N . 50806 1 87 . 1 . 1 25 25 ALA H H 1 8.072 0.00508 . 1 . . . . . 25 A HN . 50806 1 88 . 1 . 1 25 25 ALA CA C 13 52.805 0.02288 . 1 . . . . . 25 A CA . 50806 1 89 . 1 . 1 25 25 ALA CB C 13 19.255 0.01679 . 1 . . . . . 25 A CB . 50806 1 90 . 1 . 1 25 25 ALA N N 15 122.592 0.02022 . 1 . . . . . 25 A N . 50806 1 91 . 1 . 1 26 26 ARG H H 1 8.101 0.01772 . 1 . . . . . 26 R HN . 50806 1 92 . 1 . 1 26 26 ARG CA C 13 56.469 0.0253 . 1 . . . . . 26 R CA . 50806 1 93 . 1 . 1 26 26 ARG CB C 13 30.773 0.00409 . 1 . . . . . 26 R CB . 50806 1 94 . 1 . 1 26 26 ARG N N 15 119.485 0.08088 . 1 . . . . . 26 R N . 50806 1 95 . 1 . 1 27 27 LYS H H 1 8.194 0.00621 . 5 . . . . . 27 K HN . 50806 1 96 . 1 . 1 27 27 LYS CA C 13 56.604 0.0178 . 5 . . . . . 27 K CA . 50806 1 97 . 1 . 1 27 27 LYS CB C 13 33.126 0.09057 . 5 . . . . . 27 K CB . 50806 1 98 . 1 . 1 27 27 LYS N N 15 121.613 0.01291 . 5 . . . . . 27 K N . 50806 1 99 . 1 . 1 28 28 SER H H 1 8.118 0.00738 . 1 . . . . . 28 S HN . 50806 1 100 . 1 . 1 28 28 SER CA C 13 58.188 0.00702 . 1 . . . . . 28 S CA . 50806 1 101 . 1 . 1 28 28 SER CB C 13 64.071 0.00749 . 1 . . . . . 28 S CB . 50806 1 102 . 1 . 1 28 28 SER N N 15 116.251 0.01877 . 1 . . . . . 28 S N . 50806 1 103 . 1 . 1 29 29 ALA H H 1 8.142 0.00548 . 1 . . . . . 29 A HN . 50806 1 104 . 1 . 1 29 29 ALA CA C 13 50.712 0 . 1 . . . . . 29 A CA . 50806 1 105 . 1 . 1 29 29 ALA CB C 13 18.463 0 . 1 . . . . . 29 A CB . 50806 1 106 . 1 . 1 29 29 ALA N N 15 126.648 0.00909 . 1 . . . . . 29 A N . 50806 1 107 . 1 . 1 30 30 PRO CA C 13 63.226 0.02128 . 1 . . . . . 30 P CA . 50806 1 108 . 1 . 1 30 30 PRO CB C 13 32.07 0.01935 . 1 . . . . . 30 P CB . 50806 1 109 . 1 . 1 31 31 ALA H H 1 8.381 0.00495 . 1 . . . . . 31 A HN . 50806 1 110 . 1 . 1 31 31 ALA CA C 13 52.77 0.00512 . 1 . . . . . 31 A CA . 50806 1 111 . 1 . 1 31 31 ALA CB C 13 19.234 0.01893 . 1 . . . . . 31 A CB . 50806 1 112 . 1 . 1 31 31 ALA N N 15 124.021 0.01104 . 1 . . . . . 31 A N . 50806 1 113 . 1 . 1 32 32 THR H H 1 7.955 0.0055 . 1 . . . . . 32 T HN . 50806 1 114 . 1 . 1 32 32 THR CA C 13 61.884 0.02292 . 1 . . . . . 32 T CA . 50806 1 115 . 1 . 1 32 32 THR CB C 13 69.783 0.06539 . 1 . . . . . 32 T CB . 50806 1 116 . 1 . 1 32 32 THR N N 15 111.732 0.00832 . 1 . . . . . 32 T N . 50806 1 117 . 1 . 1 33 33 GLY H H 1 8.289 0.00555 . 1 . . . . . 33 G HN . 50806 1 118 . 1 . 1 33 33 GLY CA C 13 45.519 0.01751 . 1 . . . . . 33 G CA . 50806 1 119 . 1 . 1 33 33 GLY N N 15 110.785 0.00763 . 1 . . . . . 33 G N . 50806 1 120 . 1 . 1 34 34 GLY H H 1 8.158 0.00543 . 1 . . . . . 34 G HN . 50806 1 121 . 1 . 1 34 34 GLY CA C 13 45.229 0.03488 . 1 . . . . . 34 G CA . 50806 1 122 . 1 . 1 34 34 GLY N N 15 108.584 0.13878 . 1 . . . . . 34 G N . 50806 1 123 . 1 . 1 35 35 VAL H H 1 7.912 0.00518 . 1 . . . . . 35 V HN . 50806 1 124 . 1 . 1 35 35 VAL CA C 13 62.192 0.02068 . 1 . . . . . 35 V CA . 50806 1 125 . 1 . 1 35 35 VAL CB C 13 32.947 0.01752 . 1 . . . . . 35 V CB . 50806 1 126 . 1 . 1 35 35 VAL N N 15 118.993 0.00975 . 1 . . . . . 35 V N . 50806 1 127 . 1 . 1 36 36 LYS H H 1 8.237 0.00597 . 1 . . . . . 36 K HN . 50806 1 128 . 1 . 1 36 36 LYS CA C 13 55.875 0 . 1 . . . . . 36 K CA . 50806 1 129 . 1 . 1 36 36 LYS CB C 13 33.36 0 . 1 . . . . . 36 K CB . 50806 1 130 . 1 . 1 36 36 LYS N N 15 125.308 0.01419 . 1 . . . . . 36 K N . 50806 1 stop_ save_