################################### # 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 50402 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name shift_list _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' . . . 50402 1 2 '3D HNCACB' . . . 50402 1 3 '3D HN(CA)NNH' . . . 50402 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 . . 50402 1 2 $software_2 . . 50402 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 ARG H H 1 8.400 0.000 . . . . . . . 465 ARG HN . 50402 1 2 . 1 . 1 1 1 ARG N N 15 123.028 0.014 . . . . . . . 465 ARG N . 50402 1 3 . 1 . 1 2 2 MET H H 1 8.037 0.001 . . . . . . . 466 MET HN . 50402 1 4 . 1 . 1 2 2 MET N N 15 120.357 0.007 . . . . . . . 466 MET N . 50402 1 5 . 1 . 1 3 3 PRO CA C 13 63.551 0.000 . . . . . . . 467 PRO CA . 50402 1 6 . 1 . 1 3 3 PRO CB C 13 31.906 0.000 . . . . . . . 467 PRO CB . 50402 1 7 . 1 . 1 4 4 GLN H H 1 8.427 0.003 . . . . . . . 468 GLN HN . 50402 1 8 . 1 . 1 4 4 GLN CA C 13 55.975 0.000 . . . . . . . 468 GLN CA . 50402 1 9 . 1 . 1 4 4 GLN CB C 13 29.502 0.044 . . . . . . . 468 GLN CB . 50402 1 10 . 1 . 1 4 4 GLN N N 15 119.559 0.004 . . . . . . . 468 GLN N . 50402 1 11 . 1 . 1 5 5 ASP H H 1 8.224 0.006 . . . . . . . 469 ASP HN . 50402 1 12 . 1 . 1 5 5 ASP CA C 13 54.319 0.050 . . . . . . . 469 ASP CA . 50402 1 13 . 1 . 1 5 5 ASP CB C 13 40.860 0.058 . . . . . . . 469 ASP CB . 50402 1 14 . 1 . 1 5 5 ASP N N 15 121.092 0.000 . . . . . . . 469 ASP N . 50402 1 15 . 1 . 1 6 6 LEU H H 1 7.958 0.003 . . . . . . . 470 LEU HN . 50402 1 16 . 1 . 1 6 6 LEU CA C 13 55.389 0.016 . . . . . . . 470 LEU CA . 50402 1 17 . 1 . 1 6 6 LEU CB C 13 42.435 0.077 . . . . . . . 470 LEU CB . 50402 1 18 . 1 . 1 6 6 LEU N N 15 121.857 0.014 . . . . . . . 470 LEU N . 50402 1 19 . 1 . 1 7 7 ASP H H 1 8.218 0.003 . . . . . . . 471 ASP HN . 50402 1 20 . 1 . 1 7 7 ASP CA C 13 54.303 0.041 . . . . . . . 471 ASP CA . 50402 1 21 . 1 . 1 7 7 ASP CB C 13 40.857 0.029 . . . . . . . 471 ASP CB . 50402 1 22 . 1 . 1 7 7 ASP N N 15 120.915 0.017 . . . . . . . 471 ASP N . 50402 1 23 . 1 . 1 8 8 LEU H H 1 7.975 0.002 . . . . . . . 472 LEU HN . 50402 1 24 . 1 . 1 8 8 LEU CA C 13 55.733 0.057 . . . . . . . 472 LEU CA . 50402 1 25 . 1 . 1 8 8 LEU CB C 13 42.343 0.013 . . . . . . . 472 LEU CB . 50402 1 26 . 1 . 1 8 8 LEU N N 15 122.352 0.005 . . . . . . . 472 LEU N . 50402 1 27 . 1 . 1 9 9 ASP H H 1 8.236 0.003 . . . . . . . 473 ASP HN . 50402 1 28 . 1 . 1 9 9 ASP CA C 13 54.939 0.031 . . . . . . . 473 ASP CA . 50402 1 29 . 1 . 1 9 9 ASP CB C 13 40.780 0.000 . . . . . . . 473 ASP CB . 50402 1 30 . 1 . 1 9 9 ASP N N 15 120.291 0.002 . . . . . . . 473 ASP N . 50402 1 31 . 1 . 1 10 10 MET H H 1 7.946 0.001 . . . . . . . 474 MET HN . 50402 1 32 . 1 . 1 10 10 MET CA C 13 55.914 0.032 . . . . . . . 474 MET CA . 50402 1 33 . 1 . 1 10 10 MET CB C 13 32.627 0.030 . . . . . . . 474 MET CB . 50402 1 34 . 1 . 1 10 10 MET N N 15 119.614 0.000 . . . . . . . 474 MET N . 50402 1 35 . 1 . 1 11 11 TYR H H 1 8.045 0.002 . . . . . . . 475 TYR HN . 50402 1 36 . 1 . 1 11 11 TYR CA C 13 58.413 0.012 . . . . . . . 475 TYR CA . 50402 1 37 . 1 . 1 11 11 TYR CB C 13 38.425 0.012 . . . . . . . 475 TYR CB . 50402 1 38 . 1 . 1 11 11 TYR N N 15 120.795 0.000 . . . . . . . 475 TYR N . 50402 1 39 . 1 . 1 12 12 MET H H 1 7.946 0.002 . . . . . . . 476 MET HN . 50402 1 40 . 1 . 1 12 12 MET CA C 13 55.335 0.012 . . . . . . . 476 MET CA . 50402 1 41 . 1 . 1 12 12 MET CB C 13 32.872 0.012 . . . . . . . 476 MET CB . 50402 1 42 . 1 . 1 12 12 MET N N 15 121.603 0.016 . . . . . . . 476 MET N . 50402 1 43 . 1 . 1 13 13 GLU H H 1 8.178 0.002 . . . . . . . 477 GLU HN . 50402 1 44 . 1 . 1 13 13 GLU CA C 13 56.894 0.002 . . . . . . . 477 GLU CA . 50402 1 45 . 1 . 1 13 13 GLU CB C 13 30.270 0.035 . . . . . . . 477 GLU CB . 50402 1 46 . 1 . 1 13 13 GLU N N 15 121.567 0.020 . . . . . . . 477 GLU N . 50402 1 47 . 1 . 1 14 14 ASN H H 1 8.311 0.001 . . . . . . . 478 ASN HN . 50402 1 48 . 1 . 1 14 14 ASN CA C 13 53.195 0.000 . . . . . . . 478 ASN CA . 50402 1 49 . 1 . 1 14 14 ASN CB C 13 38.756 0.017 . . . . . . . 478 ASN CB . 50402 1 50 . 1 . 1 14 14 ASN N N 15 119.210 0.010 . . . . . . . 478 ASN N . 50402 1 51 . 1 . 1 15 15 LEU H H 1 8.124 0.003 . . . . . . . 479 LEU HN . 50402 1 52 . 1 . 1 15 15 LEU CA C 13 55.342 0.021 . . . . . . . 479 LEU CA . 50402 1 53 . 1 . 1 15 15 LEU CB C 13 42.339 0.021 . . . . . . . 479 LEU CB . 50402 1 54 . 1 . 1 15 15 LEU N N 15 122.774 0.006 . . . . . . . 479 LEU N . 50402 1 55 . 1 . 1 16 16 GLU H H 1 8.295 0.003 . . . . . . . 480 GLU HN . 50402 1 56 . 1 . 1 16 16 GLU CA C 13 56.671 0.005 . . . . . . . 480 GLU CA . 50402 1 57 . 1 . 1 16 16 GLU CB C 13 29.959 0.000 . . . . . . . 480 GLU CB . 50402 1 58 . 1 . 1 16 16 GLU N N 15 121.252 0.007 . . . . . . . 480 GLU N . 50402 1 59 . 1 . 1 17 17 CYS H H 1 8.159 0.003 . . . . . . . 481 CYS HN . 50402 1 60 . 1 . 1 17 17 CYS CA C 13 58.258 0.000 . . . . . . . 481 CYS CA . 50402 1 61 . 1 . 1 17 17 CYS CB C 13 28.322 0.015 . . . . . . . 481 CYS CB . 50402 1 62 . 1 . 1 17 17 CYS N N 15 119.633 0.031 . . . . . . . 481 CYS N . 50402 1 63 . 1 . 1 18 18 ASP H H 1 8.368 0.004 . . . . . . . 482 ASP HN . 50402 1 64 . 1 . 1 18 18 ASP CA C 13 54.580 0.050 . . . . . . . 482 ASP CA . 50402 1 65 . 1 . 1 18 18 ASP CB C 13 40.958 0.000 . . . . . . . 482 ASP CB . 50402 1 66 . 1 . 1 18 18 ASP N N 15 123.173 0.006 . . . . . . . 482 ASP N . 50402 1 67 . 1 . 1 19 19 MET H H 1 8.245 0.012 . . . . . . . 483 MET HN . 50402 1 68 . 1 . 1 19 19 MET N N 15 120.902 0.008 . . . . . . . 483 MET N . 50402 1 69 . 1 . 1 20 20 ASP H H 1 8.263 0.003 . . . . . . . 484 ASP HN . 50402 1 70 . 1 . 1 20 20 ASP CA C 13 54.807 0.000 . . . . . . . 484 ASP CA . 50402 1 71 . 1 . 1 20 20 ASP CB C 13 41.008 0.007 . . . . . . . 484 ASP CB . 50402 1 72 . 1 . 1 20 20 ASP N N 15 120.564 0.005 . . . . . . . 484 ASP N . 50402 1 73 . 1 . 1 21 21 ASN H H 1 8.125 0.004 . . . . . . . 485 ASN HN . 50402 1 74 . 1 . 1 21 21 ASN CA C 13 53.216 0.017 . . . . . . . 485 ASN CA . 50402 1 75 . 1 . 1 21 21 ASN CB C 13 38.944 0.003 . . . . . . . 485 ASN CB . 50402 1 76 . 1 . 1 21 21 ASN N N 15 118.473 0.030 . . . . . . . 485 ASN N . 50402 1 77 . 1 . 1 22 22 ILE H H 1 7.917 0.002 . . . . . . . 486 ILE HN . 50402 1 78 . 1 . 1 22 22 ILE CA C 13 61.380 0.000 . . . . . . . 486 ILE CA . 50402 1 79 . 1 . 1 22 22 ILE CB C 13 38.660 0.000 . . . . . . . 486 ILE CB . 50402 1 80 . 1 . 1 22 22 ILE N N 15 121.154 0.004 . . . . . . . 486 ILE N . 50402 1 81 . 1 . 1 23 23 ILE H H 1 8.182 0.002 . . . . . . . 487 ILE HN . 50402 1 82 . 1 . 1 23 23 ILE CA C 13 61.101 0.032 . . . . . . . 487 ILE CA . 50402 1 83 . 1 . 1 23 23 ILE CB C 13 38.399 0.008 . . . . . . . 487 ILE CB . 50402 1 84 . 1 . 1 23 23 ILE N N 15 125.490 0.022 . . . . . . . 487 ILE N . 50402 1 85 . 1 . 1 24 24 SER H H 1 8.277 0.003 . . . . . . . 488 SER HN . 50402 1 86 . 1 . 1 24 24 SER CA C 13 58.360 0.024 . . . . . . . 488 SER CA . 50402 1 87 . 1 . 1 24 24 SER CB C 13 64.017 0.008 . . . . . . . 488 SER CB . 50402 1 88 . 1 . 1 24 24 SER N N 15 120.312 0.010 . . . . . . . 488 SER N . 50402 1 89 . 1 . 1 25 25 ASP H H 1 8.261 0.003 . . . . . . . 489 ASP HN . 50402 1 90 . 1 . 1 25 25 ASP CA C 13 54.357 0.040 . . . . . . . 489 ASP CA . 50402 1 91 . 1 . 1 25 25 ASP CB C 13 41.029 0.008 . . . . . . . 489 ASP CB . 50402 1 92 . 1 . 1 25 25 ASP N N 15 122.703 0.008 . . . . . . . 489 ASP N . 50402 1 93 . 1 . 1 26 26 LEU H H 1 8.031 0.002 . . . . . . . 490 LEU HN . 50402 1 94 . 1 . 1 26 26 LEU CA C 13 55.308 0.000 . . . . . . . 490 LEU CA . 50402 1 95 . 1 . 1 26 26 LEU CB C 13 42.126 0.000 . . . . . . . 490 LEU CB . 50402 1 96 . 1 . 1 26 26 LEU N N 15 121.759 0.006 . . . . . . . 490 LEU N . 50402 1 97 . 1 . 1 27 27 MET H H 1 8.232 0.002 . . . . . . . 491 MET HN . 50402 1 98 . 1 . 1 27 27 MET CB C 13 32.817 0.044 . . . . . . . 491 MET CB . 50402 1 99 . 1 . 1 27 27 MET N N 15 120.903 0.006 . . . . . . . 491 MET N . 50402 1 100 . 1 . 1 28 28 ASP H H 1 8.233 0.003 . . . . . . . 492 ASP HN . 50402 1 101 . 1 . 1 28 28 ASP CA C 13 54.255 0.004 . . . . . . . 492 ASP CA . 50402 1 102 . 1 . 1 28 28 ASP CB C 13 41.313 0.013 . . . . . . . 492 ASP CB . 50402 1 103 . 1 . 1 28 28 ASP N N 15 121.821 0.004 . . . . . . . 492 ASP N . 50402 1 104 . 1 . 1 29 29 GLU H H 1 8.399 0.003 . . . . . . . 493 GLU HN . 50402 1 105 . 1 . 1 29 29 GLU CA C 13 56.895 0.006 . . . . . . . 493 GLU CA . 50402 1 106 . 1 . 1 29 29 GLU CB C 13 30.286 0.006 . . . . . . . 493 GLU CB . 50402 1 107 . 1 . 1 29 29 GLU N N 15 121.918 0.009 . . . . . . . 493 GLU N . 50402 1 108 . 1 . 1 30 30 GLY H H 1 8.377 0.005 . . . . . . . 494 GLY HN . 50402 1 109 . 1 . 1 30 30 GLY CA C 13 45.380 0.068 . . . . . . . 494 GLY CA . 50402 1 110 . 1 . 1 30 30 GLY N N 15 109.522 0.083 . . . . . . . 494 GLY N . 50402 1 111 . 1 . 1 31 31 GLU H H 1 8.212 0.004 . . . . . . . 495 GLU HN . 50402 1 112 . 1 . 1 31 31 GLU CA C 13 56.657 0.021 . . . . . . . 495 GLU CA . 50402 1 113 . 1 . 1 31 31 GLU CB C 13 30.341 0.013 . . . . . . . 495 GLU CB . 50402 1 114 . 1 . 1 31 31 GLU N N 15 120.478 0.013 . . . . . . . 495 GLU N . 50402 1 115 . 1 . 1 32 32 GLY H H 1 8.416 0.002 . . . . . . . 496 GLY HN . 50402 1 116 . 1 . 1 32 32 GLY CA C 13 45.447 0.032 . . . . . . . 496 GLY CA . 50402 1 117 . 1 . 1 32 32 GLY N N 15 109.758 0.008 . . . . . . . 496 GLY N . 50402 1 118 . 1 . 1 33 33 LEU H H 1 7.946 0.002 . . . . . . . 497 LEU HN . 50402 1 119 . 1 . 1 33 33 LEU CA C 13 55.004 0.015 . . . . . . . 497 LEU CA . 50402 1 120 . 1 . 1 33 33 LEU CB C 13 42.377 0.015 . . . . . . . 497 LEU CB . 50402 1 121 . 1 . 1 33 33 LEU N N 15 121.136 0.008 . . . . . . . 497 LEU N . 50402 1 122 . 1 . 1 34 34 ASP H H 1 8.142 0.002 . . . . . . . 498 ASP HN . 50402 1 123 . 1 . 1 34 34 ASP CA C 13 54.026 0.004 . . . . . . . 498 ASP CA . 50402 1 124 . 1 . 1 34 34 ASP CB C 13 41.167 0.014 . . . . . . . 498 ASP CB . 50402 1 125 . 1 . 1 34 34 ASP N N 15 120.292 0.002 . . . . . . . 498 ASP N . 50402 1 126 . 1 . 1 35 35 PHE H H 1 7.986 0.001 . . . . . . . 499 PHE HN . 50402 1 127 . 1 . 1 35 35 PHE CA C 13 57.442 0.005 . . . . . . . 499 PHE CA . 50402 1 128 . 1 . 1 35 35 PHE CB C 13 39.440 0.017 . . . . . . . 499 PHE CB . 50402 1 129 . 1 . 1 35 35 PHE N N 15 120.384 0.017 . . . . . . . 499 PHE N . 50402 1 130 . 1 . 1 36 36 ASN H H 1 7.887 0.001 . . . . . . . 500 ASN HN . 50402 1 131 . 1 . 1 36 36 ASN CA C 13 54.927 0.000 . . . . . . . 500 ASN CA . 50402 1 132 . 1 . 1 36 36 ASN CB C 13 40.564 0.000 . . . . . . . 500 ASN CB . 50402 1 133 . 1 . 1 36 36 ASN N N 15 125.297 0.004 . . . . . . . 500 ASN N . 50402 1 stop_ save_