################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17385 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 17385 1 3 '3D CBCA(CO)NH' . . . 17385 1 4 '3D HNCACB' . . . 17385 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 5 5 PRO CA C 13 62.889 0.037 . 1 . . . . 372 P CA . 17385 1 2 . 1 1 5 5 PRO CB C 13 31.999 0.065 . 1 . . . . 372 P CB . 17385 1 3 . 1 1 6 6 VAL H H 1 8.064 0.008 . 1 . . . . 373 V HN . 17385 1 4 . 1 1 6 6 VAL CA C 13 62.096 0.008 . 1 . . . . 373 V CA . 17385 1 5 . 1 1 6 6 VAL CB C 13 33.083 0.005 . 1 . . . . 373 V CB . 17385 1 6 . 1 1 6 6 VAL N N 15 120.184 0.024 . 1 . . . . 373 V N . 17385 1 7 . 1 1 7 7 TYR H H 1 8.272 0.020 . 1 . . . . 374 Y HN . 17385 1 8 . 1 1 7 7 TYR CA C 13 57.618 0.091 . 1 . . . . 374 Y CA . 17385 1 9 . 1 1 7 7 TYR CB C 13 38.857 0.043 . 1 . . . . 374 Y CB . 17385 1 10 . 1 1 7 7 TYR N N 15 125.060 0.029 . 1 . . . . 374 Y N . 17385 1 11 . 1 1 8 8 ARG H H 1 8.118 0.006 . 1 . . . . 375 R HN . 17385 1 12 . 1 1 8 8 ARG CA C 13 55.630 0.046 . 1 . . . . 375 R CA . 17385 1 13 . 1 1 8 8 ARG CB C 13 31.732 0.019 . 1 . . . . 375 R CB . 17385 1 14 . 1 1 8 8 ARG N N 15 124.895 0.023 . 1 . . . . 375 R N . 17385 1 15 . 1 1 9 9 ARG H H 1 8.808 0.007 . 1 . . . . 376 R HN . 17385 1 16 . 1 1 9 9 ARG CA C 13 54.011 0.000 . 1 . . . . 376 R CA . 17385 1 17 . 1 1 9 9 ARG CB C 13 30.007 0.000 . 1 . . . . 376 R CB . 17385 1 18 . 1 1 9 9 ARG N N 15 126.398 0.013 . 1 . . . . 376 R N . 17385 1 19 . 1 1 11 11 GLY CA C 13 45.275 0.025 . 1 . . . . 378 G CA . 17385 1 20 . 1 1 12 12 ASP H H 1 7.949 0.001 . 1 . . . . 379 D HN . 17385 1 21 . 1 1 12 12 ASP CA C 13 55.954 0.116 . 1 . . . . 379 D CA . 17385 1 22 . 1 1 12 12 ASP CB C 13 40.896 0.004 . 1 . . . . 379 D CB . 17385 1 23 . 1 1 12 12 ASP N N 15 123.361 0.012 . 1 . . . . 379 D N . 17385 1 24 . 1 1 13 13 TRP H H 1 8.757 0.004 . 1 . . . . 380 W HN . 17385 1 25 . 1 1 13 13 TRP CA C 13 54.080 0.035 . 1 . . . . 380 W CA . 17385 1 26 . 1 1 13 13 TRP CB C 13 31.540 0.035 . 1 . . . . 380 W CB . 17385 1 27 . 1 1 13 13 TRP N N 15 119.957 0.013 . 1 . . . . 380 W N . 17385 1 28 . 1 1 14 14 ASP H H 1 8.613 0.006 . 1 . . . . 381 D HN . 17385 1 29 . 1 1 14 14 ASP CA C 13 52.887 0.030 . 1 . . . . 381 D CA . 17385 1 30 . 1 1 14 14 ASP CB C 13 41.821 0.010 . 1 . . . . 381 D CB . 17385 1 31 . 1 1 14 14 ASP N N 15 120.981 0.042 . 1 . . . . 381 D N . 17385 1 32 . 1 1 15 15 CYS H H 1 9.357 0.003 . 1 . . . . 382 C HN . 17385 1 33 . 1 1 15 15 CYS CA C 13 57.211 0.000 . 1 . . . . 382 C CA . 17385 1 34 . 1 1 15 15 CYS CB C 13 31.804 0.000 . 1 . . . . 382 C CB . 17385 1 35 . 1 1 15 15 CYS N N 15 129.411 0.029 . 1 . . . . 382 C N . 17385 1 36 . 1 1 16 16 PRO CA C 13 63.986 0.002 . 1 . . . . 383 P CA . 17385 1 37 . 1 1 16 16 PRO CB C 13 31.788 0.027 . 1 . . . . 383 P CB . 17385 1 38 . 1 1 17 17 TRP H H 1 9.173 0.001 . 1 . . . . 384 W HN . 17385 1 39 . 1 1 17 17 TRP CA C 13 59.023 0.108 . 1 . . . . 384 W CA . 17385 1 40 . 1 1 17 17 TRP CB C 13 30.152 0.018 . 1 . . . . 384 W CB . 17385 1 41 . 1 1 17 17 TRP N N 15 122.938 0.031 . 1 . . . . 384 W N . 17385 1 42 . 1 1 18 18 CYS H H 1 8.842 0.005 . 1 . . . . 385 C HN . 17385 1 43 . 1 1 18 18 CYS CA C 13 58.862 0.099 . 1 . . . . 385 C CA . 17385 1 44 . 1 1 18 18 CYS CB C 13 32.994 0.009 . 1 . . . . 385 C CB . 17385 1 45 . 1 1 18 18 CYS N N 15 119.955 0.044 . 1 . . . . 385 C N . 17385 1 46 . 1 1 19 19 ASN H H 1 8.022 0.001 . 1 . . . . 386 N HN . 17385 1 47 . 1 1 19 19 ASN CA C 13 55.898 0.040 . 1 . . . . 386 N CA . 17385 1 48 . 1 1 19 19 ASN CB C 13 38.031 0.010 . 1 . . . . 386 N CB . 17385 1 49 . 1 1 19 19 ASN N N 15 117.525 0.026 . 1 . . . . 386 N N . 17385 1 50 . 1 1 20 20 ALA H H 1 8.843 0.002 . 1 . . . . 387 A HN . 17385 1 51 . 1 1 20 20 ALA CA C 13 53.802 0.035 . 1 . . . . 387 A CA . 17385 1 52 . 1 1 20 20 ALA CB C 13 20.650 0.006 . 1 . . . . 387 A CB . 17385 1 53 . 1 1 20 20 ALA N N 15 126.757 0.017 . 1 . . . . 387 A N . 17385 1 54 . 1 1 21 21 VAL H H 1 8.396 0.005 . 1 . . . . 388 V HN . 17385 1 55 . 1 1 21 21 VAL CA C 13 62.622 0.036 . 1 . . . . 388 V CA . 17385 1 56 . 1 1 21 21 VAL CB C 13 31.724 0.068 . 1 . . . . 388 V CB . 17385 1 57 . 1 1 21 21 VAL N N 15 122.231 0.032 . 1 . . . . 388 V N . 17385 1 58 . 1 1 22 22 ASN H H 1 9.034 0.006 . 1 . . . . 389 N HN . 17385 1 59 . 1 1 22 22 ASN CA C 13 52.263 0.055 . 1 . . . . 389 N CA . 17385 1 60 . 1 1 22 22 ASN CB C 13 43.539 0.032 . 1 . . . . 389 N CB . 17385 1 61 . 1 1 22 22 ASN N N 15 126.713 0.025 . 1 . . . . 389 N N . 17385 1 62 . 1 1 23 23 PHE H H 1 7.902 0.006 . 1 . . . . 390 F HN . 17385 1 63 . 1 1 23 23 PHE CA C 13 56.623 0.058 . 1 . . . . 390 F CA . 17385 1 64 . 1 1 23 23 PHE CB C 13 39.974 0.097 . 1 . . . . 390 F CB . 17385 1 65 . 1 1 23 23 PHE N N 15 118.875 0.055 . 1 . . . . 390 F N . 17385 1 66 . 1 1 24 24 SER H H 1 8.440 0.002 . 1 . . . . 391 S HN . 17385 1 67 . 1 1 24 24 SER CA C 13 60.747 0.049 . 1 . . . . 391 S CA . 17385 1 68 . 1 1 24 24 SER CB C 13 63.501 0.038 . 1 . . . . 391 S CB . 17385 1 69 . 1 1 24 24 SER N N 15 117.949 0.036 . 1 . . . . 391 S N . 17385 1 70 . 1 1 25 25 ARG H H 1 6.893 0.004 . 1 . . . . 392 R HN . 17385 1 71 . 1 1 25 25 ARG CA C 13 56.634 0.071 . 1 . . . . 392 R CA . 17385 1 72 . 1 1 25 25 ARG CB C 13 29.608 0.006 . 1 . . . . 392 R CB . 17385 1 73 . 1 1 25 25 ARG N N 15 116.729 0.032 . 1 . . . . 392 R N . 17385 1 74 . 1 1 26 26 ARG H H 1 8.346 0.004 . 1 . . . . 393 R HN . 17385 1 75 . 1 1 26 26 ARG CA C 13 56.984 0.089 . 1 . . . . 393 R CA . 17385 1 76 . 1 1 26 26 ARG CB C 13 32.135 0.023 . 1 . . . . 393 R CB . 17385 1 77 . 1 1 26 26 ARG N N 15 120.498 0.022 . 1 . . . . 393 R N . 17385 1 78 . 1 1 27 27 ASP H H 1 8.634 0.003 . 1 . . . . 394 D HN . 17385 1 79 . 1 1 27 27 ASP CA C 13 53.934 0.095 . 1 . . . . 394 D CA . 17385 1 80 . 1 1 27 27 ASP CB C 13 41.462 0.027 . 1 . . . . 394 D CB . 17385 1 81 . 1 1 27 27 ASP N N 15 118.894 0.039 . 1 . . . . 394 D N . 17385 1 82 . 1 1 28 28 THR H H 1 7.699 0.002 . 1 . . . . 395 T HN . 17385 1 83 . 1 1 28 28 THR CA C 13 59.508 0.067 . 1 . . . . 395 T CA . 17385 1 84 . 1 1 28 28 THR CB C 13 72.632 0.005 . 1 . . . . 395 T CB . 17385 1 85 . 1 1 28 28 THR N N 15 110.560 0.037 . 1 . . . . 395 T N . 17385 1 86 . 1 1 29 29 CYS H H 1 8.673 0.004 . 1 . . . . 396 C HN . 17385 1 87 . 1 1 29 29 CYS CA C 13 58.788 0.046 . 1 . . . . 396 C CA . 17385 1 88 . 1 1 29 29 CYS CB C 13 31.588 0.008 . 1 . . . . 396 C CB . 17385 1 89 . 1 1 29 29 CYS N N 15 127.058 0.027 . 1 . . . . 396 C N . 17385 1 90 . 1 1 30 30 PHE H H 1 9.518 0.007 . 1 . . . . 397 F HN . 17385 1 91 . 1 1 30 30 PHE CA C 13 60.245 0.031 . 1 . . . . 397 F CA . 17385 1 92 . 1 1 30 30 PHE CB C 13 38.601 0.020 . 1 . . . . 397 F CB . 17385 1 93 . 1 1 30 30 PHE N N 15 131.382 0.033 . 1 . . . . 397 F N . 17385 1 94 . 1 1 31 31 ASP H H 1 8.533 0.006 . 1 . . . . 398 D HN . 17385 1 95 . 1 1 31 31 ASP CA C 13 55.562 0.076 . 1 . . . . 398 D CA . 17385 1 96 . 1 1 31 31 ASP CB C 13 42.745 0.019 . 1 . . . . 398 D CB . 17385 1 97 . 1 1 31 31 ASP N N 15 125.099 0.051 . 1 . . . . 398 D N . 17385 1 98 . 1 1 32 32 CYS H H 1 8.380 0.001 . 1 . . . . 399 C HN . 17385 1 99 . 1 1 32 32 CYS CA C 13 59.354 0.051 . 1 . . . . 399 C CA . 17385 1 100 . 1 1 32 32 CYS CB C 13 31.856 0.015 . 1 . . . . 399 C CB . 17385 1 101 . 1 1 32 32 CYS N N 15 117.892 0.038 . 1 . . . . 399 C N . 17385 1 102 . 1 1 33 33 GLY H H 1 7.457 0.002 . 1 . . . . 400 G HN . 17385 1 103 . 1 1 33 33 GLY CA C 13 46.328 0.011 . 1 . . . . 400 G CA . 17385 1 104 . 1 1 33 33 GLY N N 15 111.729 0.032 . 1 . . . . 400 G N . 17385 1 105 . 1 1 34 34 LYS H H 1 8.206 0.001 . 1 . . . . 401 K HN . 17385 1 106 . 1 1 34 34 LYS CA C 13 57.282 0.023 . 1 . . . . 401 K CA . 17385 1 107 . 1 1 34 34 LYS CB C 13 33.326 0.048 . 1 . . . . 401 K CB . 17385 1 108 . 1 1 34 34 LYS N N 15 121.968 0.032 . 1 . . . . 401 K N . 17385 1 109 . 1 1 35 35 GLY H H 1 8.275 0.006 . 1 . . . . 402 G HN . 17385 1 110 . 1 1 35 35 GLY CA C 13 44.754 0.004 . 1 . . . . 402 G CA . 17385 1 111 . 1 1 35 35 GLY N N 15 110.163 0.028 . 1 . . . . 402 G N . 17385 1 112 . 1 1 36 36 ILE H H 1 7.957 0.004 . 1 . . . . 403 I HN . 17385 1 113 . 1 1 36 36 ILE CA C 13 62.152 0.028 . 1 . . . . 403 I CA . 17385 1 114 . 1 1 36 36 ILE CB C 13 38.597 0.063 . 1 . . . . 403 I CB . 17385 1 115 . 1 1 36 36 ILE N N 15 120.972 0.016 . 1 . . . . 403 I N . 17385 1 116 . 1 1 37 37 TRP H H 1 7.333 0.004 . 1 . . . . 404 W HN . 17385 1 117 . 1 1 37 37 TRP CA C 13 57.102 0.076 . 1 . . . . 404 W CA . 17385 1 118 . 1 1 37 37 TRP CB C 13 28.630 0.052 . 1 . . . . 404 W CB . 17385 1 119 . 1 1 37 37 TRP N N 15 119.706 0.105 . 1 . . . . 404 W N . 17385 1 120 . 1 1 38 38 LEU H H 1 7.461 0.002 . 1 . . . . 405 L HN . 17385 1 121 . 1 1 38 38 LEU CA C 13 54.957 0.040 . 1 . . . . 405 L CA . 17385 1 122 . 1 1 38 38 LEU CB C 13 42.017 0.015 . 1 . . . . 405 L CB . 17385 1 123 . 1 1 38 38 LEU N N 15 124.331 0.015 . 1 . . . . 405 L N . 17385 1 124 . 1 1 39 39 GLN H H 1 8.201 0.007 . 1 . . . . 406 Q HN . 17385 1 125 . 1 1 39 39 GLN CA C 13 55.592 0.043 . 1 . . . . 406 Q CA . 17385 1 126 . 1 1 39 39 GLN CB C 13 29.634 0.007 . 1 . . . . 406 Q CB . 17385 1 127 . 1 1 39 39 GLN N N 15 121.660 0.022 . 1 . . . . 406 Q N . 17385 1 128 . 1 1 40 40 LYS H H 1 8.308 0.010 . 1 . . . . 407 K HN . 17385 1 129 . 1 1 40 40 LYS CA C 13 54.300 0.000 . 1 . . . . 407 K CA . 17385 1 130 . 1 1 40 40 LYS CB C 13 32.519 0.000 . 1 . . . . 407 K CB . 17385 1 131 . 1 1 40 40 LYS N N 15 124.786 0.020 . 1 . . . . 407 K N . 17385 1 132 . 1 1 41 41 PRO CA C 13 63.468 0.014 . 1 . . . . 408 P CA . 17385 1 133 . 1 1 41 41 PRO CB C 13 31.931 0.001 . 1 . . . . 408 P CB . 17385 1 134 . 1 1 42 42 HIS H H 1 7.894 0.002 . 1 . . . . 409 H HN . 17385 1 135 . 1 1 42 42 HIS CA C 13 57.375 0.000 . 1 . . . . 409 H CA . 17385 1 136 . 1 1 42 42 HIS CB C 13 30.498 0.000 . 1 . . . . 409 H CB . 17385 1 137 . 1 1 42 42 HIS N N 15 124.164 0.018 . 1 . . . . 409 H N . 17385 1 stop_ save_