################################### # 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 50127 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 50127 1 2 '3D HNCA' . . . 50127 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 2 $software_2 . . 50127 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 19 19 GLY H H 1 8.1868 . . . . . . . . 58 G HN . 50127 1 2 . 1 . 1 19 19 GLY N N 15 110.396 . . . . . . . . 58 G N . 50127 1 3 . 1 . 1 20 20 LEU H H 1 8.037 . . . . . . . . 59 L HN . 50127 1 4 . 1 . 1 20 20 LEU N N 15 121.613 . . . . . . . . 59 L N . 50127 1 5 . 1 . 1 22 22 ARG C C 13 176.257 . . . . . . . . 61 R C . 50127 1 6 . 1 . 1 22 22 ARG CA C 13 55.986 . . . . . . . . 61 R CA . 50127 1 7 . 1 . 1 23 23 GLY H H 1 8.314 . . . . . . . . 62 G HN . 50127 1 8 . 1 . 1 23 23 GLY CA C 13 44.614 . . . . . . . . 62 G CA . 50127 1 9 . 1 . 1 23 23 GLY N N 15 110.663 . . . . . . . . 62 G N . 50127 1 10 . 1 . 1 24 24 PRO C C 13 177.298 . . . . . . . . 63 P C . 50127 1 11 . 1 . 1 24 24 PRO CA C 13 63.371 . . . . . . . . 63 P CA . 50127 1 12 . 1 . 1 25 25 SER H H 1 8.497 . . . . . . . . 64 S HN . 50127 1 13 . 1 . 1 25 25 SER C C 13 175.054 . . . . . . . . 64 S C . 50127 1 14 . 1 . 1 25 25 SER CA C 13 58.486 . . . . . . . . 64 S CA . 50127 1 15 . 1 . 1 25 25 SER N N 15 116.419 . . . . . . . . 64 S N . 50127 1 16 . 1 . 1 26 26 THR H H 1 8.205 . . . . . . . . 65 T HN . 50127 1 17 . 1 . 1 26 26 THR C C 13 174.582 . . . . . . . . 65 T C . 50127 1 18 . 1 . 1 26 26 THR CB C 13 69.560 . . . . . . . . 65 T CB . 50127 1 19 . 1 . 1 26 26 THR N N 15 116.006 . . . . . . . . 65 T N . 50127 1 20 . 1 . 1 27 27 GLU H H 1 8.358 . . . . . . . . 66 E HN . 50127 1 21 . 1 . 1 27 27 GLU C C 13 176.777 . . . . . . . . 66 E C . 50127 1 22 . 1 . 1 27 27 GLU CB C 13 30.264 . . . . . . . . 66 E CB . 50127 1 23 . 1 . 1 27 27 GLU N N 15 123.424 . . . . . . . . 66 E N . 50127 1 24 . 1 . 1 28 28 GLY H H 1 8.408 . . . . . . . . 67 G HN . 50127 1 25 . 1 . 1 28 28 GLY C C 13 173.782 . . . . . . . . 67 G C . 50127 1 26 . 1 . 1 28 28 GLY CA C 13 45.309 . . . . . . . . 67 G CA . 50127 1 27 . 1 . 1 28 28 GLY N N 15 110.525 . . . . . . . . 67 G N . 50127 1 28 . 1 . 1 29 29 VAL H H 1 7.919 . . . . . . . . 68 V HN . 50127 1 29 . 1 . 1 29 29 VAL CA C 13 59.899 . . . . . . . . 68 V CA . 50127 1 30 . 1 . 1 29 29 VAL N N 15 120.649 . . . . . . . . 68 V N . 50127 1 31 . 1 . 1 30 30 PRO C C 13 177.295 . . . . . . . . 69 P C . 50127 1 32 . 1 . 1 30 30 PRO CA C 13 63.434 . . . . . . . . 69 P CA . 50127 1 33 . 1 . 1 30 30 PRO CB C 13 32.135 . . . . . . . . 69 P CB . 50127 1 34 . 1 . 1 31 31 GLU H H 1 8.681 . . . . . . . . 70 E HN . 50127 1 35 . 1 . 1 31 31 GLU C C 13 177.052 . . . . . . . . 70 E C . 50127 1 36 . 1 . 1 31 31 GLU CA C 13 57.903 . . . . . . . . 70 E CA . 50127 1 37 . 1 . 1 31 31 GLU CB C 13 29.956 . . . . . . . . 70 E CB . 50127 1 38 . 1 . 1 31 31 GLU N N 15 122.001 . . . . . . . . 70 E N . 50127 1 39 . 1 . 1 32 32 SER H H 1 8.255 . . . . . . . . 71 S HN . 50127 1 40 . 1 . 1 32 32 SER C C 13 174.791 . . . . . . . . 71 S C . 50127 1 41 . 1 . 1 32 32 SER CA C 13 58.899 . . . . . . . . 71 S CA . 50127 1 42 . 1 . 1 32 32 SER CB C 13 63.574 . . . . . . . . 71 S CB . 50127 1 43 . 1 . 1 32 32 SER N N 15 115.412 . . . . . . . . 71 S N . 50127 1 44 . 1 . 1 33 33 MET H H 1 8.201 . . . . . . . . 72 M HN . 50127 1 45 . 1 . 1 33 33 MET C C 13 176.136 . . . . . . . . 72 M C . 50127 1 46 . 1 . 1 33 33 MET CA C 13 55.667 . . . . . . . . 72 M CA . 50127 1 47 . 1 . 1 33 33 MET N N 15 122.073 . . . . . . . . 72 M N . 50127 1 48 . 1 . 1 34 34 ARG H H 1 8.074 . . . . . . . . 73 R HN . 50127 1 49 . 1 . 1 34 34 ARG C C 13 176.509 . . . . . . . . 73 R C . 50127 1 50 . 1 . 1 34 34 ARG CA C 13 56.775 . . . . . . . . 73 R CA . 50127 1 51 . 1 . 1 34 34 ARG CB C 13 30.810 . . . . . . . . 73 R CB . 50127 1 52 . 1 . 1 34 34 ARG N N 15 122.069 . . . . . . . . 73 R N . 50127 1 53 . 1 . 1 35 35 GLU H H 1 8.473 . . . . . . . . 74 E HN . 50127 1 54 . 1 . 1 35 35 GLU C C 13 176.680 . . . . . . . . 74 E C . 50127 1 55 . 1 . 1 35 35 GLU CA C 13 57.079 . . . . . . . . 74 E CA . 50127 1 56 . 1 . 1 35 35 GLU CB C 13 30.016 . . . . . . . . 74 E CB . 50127 1 57 . 1 . 1 35 35 GLU N N 15 122.190 . . . . . . . . 74 E N . 50127 1 58 . 1 . 1 36 36 GLU H H 1 8.436 . . . . . . . . 75 E HN . 50127 1 59 . 1 . 1 36 36 GLU C C 13 176.384 . . . . . . . . 75 E C . 50127 1 60 . 1 . 1 36 36 GLU CA C 13 57.065 . . . . . . . . 75 E CA . 50127 1 61 . 1 . 1 36 36 GLU CB C 13 29.991 . . . . . . . . 75 E CB . 50127 1 62 . 1 . 1 36 36 GLU N N 15 121.541 . . . . . . . . 75 E N . 50127 1 63 . 1 . 1 37 37 TYR H H 1 8.105 . . . . . . . . 76 Y HN . 50127 1 64 . 1 . 1 37 37 TYR C C 13 175.884 . . . . . . . . 76 Y C . 50127 1 65 . 1 . 1 37 37 TYR CA C 13 58.115 . . . . . . . . 76 Y CA . 50127 1 66 . 1 . 1 37 37 TYR CB C 13 38.661 . . . . . . . . 76 Y CB . 50127 1 67 . 1 . 1 37 37 TYR N N 15 121.094 . . . . . . . . 76 Y N . 50127 1 68 . 1 . 1 38 38 GLN H H 1 8.180 . . . . . . . . 77 Q HN . 50127 1 69 . 1 . 1 38 38 GLN C C 13 175.837 . . . . . . . . 77 Q C . 50127 1 70 . 1 . 1 38 38 GLN CA C 13 56.064 . . . . . . . . 77 Q CA . 50127 1 71 . 1 . 1 38 38 GLN CB C 13 29.364 . . . . . . . . 77 Q CB . 50127 1 72 . 1 . 1 38 38 GLN N N 15 122.252 . . . . . . . . 77 Q N . 50127 1 73 . 1 . 1 39 39 GLN H H 1 8.294 . . . . . . . . 78 Q HN . 50127 1 74 . 1 . 1 39 39 GLN C C 13 176.227 . . . . . . . . 78 Q C . 50127 1 75 . 1 . 1 39 39 GLN CA C 13 56.297 . . . . . . . . 78 Q CA . 50127 1 76 . 1 . 1 39 39 GLN CB C 13 29.519 . . . . . . . . 78 Q CB . 50127 1 77 . 1 . 1 39 39 GLN N N 15 121.702 . . . . . . . . 78 Q N . 50127 1 78 . 1 . 1 40 40 GLU H H 1 8.460 . . . . . . . . 79 E HN . 50127 1 79 . 1 . 1 40 40 GLU C C 13 176.590 . . . . . . . . 79 E C . 50127 1 80 . 1 . 1 40 40 GLU CA C 13 56.900 . . . . . . . . 79 E CA . 50127 1 81 . 1 . 1 40 40 GLU CB C 13 30.120 . . . . . . . . 79 E CB . 50127 1 82 . 1 . 1 40 40 GLU N N 15 122.297 . . . . . . . . 79 E N . 50127 1 83 . 1 . 1 41 41 GLN H H 1 8.376 . . . . . . . . 80 Q HN . 50127 1 84 . 1 . 1 41 41 GLN C C 13 176.054 . . . . . . . . 80 Q C . 50127 1 85 . 1 . 1 41 41 GLN CA C 13 56.071 . . . . . . . . 80 Q CA . 50127 1 86 . 1 . 1 41 41 GLN CB C 13 29.504 . . . . . . . . 80 Q CB . 50127 1 87 . 1 . 1 41 41 GLN N N 15 121.555 . . . . . . . . 80 Q N . 50127 1 88 . 1 . 1 42 42 GLN H H 1 8.415 . . . . . . . . 81 Q HN . 50127 1 89 . 1 . 1 42 42 GLN C C 13 175.995 . . . . . . . . 81 Q C . 50127 1 90 . 1 . 1 42 42 GLN CA C 13 56.104 . . . . . . . . 81 Q CA . 50127 1 91 . 1 . 1 42 42 GLN CB C 13 29.569 . . . . . . . . 81 Q CB . 50127 1 92 . 1 . 1 42 42 GLN N N 15 122.057 . . . . . . . . 81 Q N . 50127 1 93 . 1 . 1 43 43 SER H H 1 8.353 . . . . . . . . 82 S HN . 50127 1 94 . 1 . 1 43 43 SER C C 13 174.127 . . . . . . . . 82 S C . 50127 1 95 . 1 . 1 43 43 SER CA C 13 58.350 . . . . . . . . 82 S CA . 50127 1 96 . 1 . 1 43 43 SER CB C 13 63.952 . . . . . . . . 82 S CB . 50127 1 97 . 1 . 1 43 43 SER N N 15 117.554 . . . . . . . . 82 S N . 50127 1 98 . 1 . 1 44 44 ALA H H 1 8.335 . . . . . . . . 83 A HN . 50127 1 99 . 1 . 1 44 44 ALA C C 13 177.490 . . . . . . . . 83 A C . 50127 1 100 . 1 . 1 44 44 ALA CA C 13 52.588 . . . . . . . . 83 A CA . 50127 1 101 . 1 . 1 44 44 ALA CB C 13 19.395 . . . . . . . . 83 A CB . 50127 1 102 . 1 . 1 44 44 ALA N N 15 126.702 . . . . . . . . 83 A N . 50127 1 103 . 1 . 1 45 45 VAL H H 1 8.006 . . . . . . . . 84 V HN . 50127 1 104 . 1 . 1 45 45 VAL C C 13 175.720 . . . . . . . . 84 V C . 50127 1 105 . 1 . 1 45 45 VAL CA C 13 62.142 . . . . . . . . 84 V CA . 50127 1 106 . 1 . 1 45 45 VAL CB C 13 32.962 . . . . . . . . 84 V CB . 50127 1 107 . 1 . 1 45 45 VAL N N 15 118.672 . . . . . . . . 84 V N . 50127 1 108 . 1 . 1 46 46 ASP H H 1 8.359 . . . . . . . . 85 D HN . 50127 1 109 . 1 . 1 46 46 ASP C C 13 176.049 . . . . . . . . 85 D C . 50127 1 110 . 1 . 1 46 46 ASP CA C 13 54.254 . . . . . . . . 85 D CA . 50127 1 111 . 1 . 1 46 46 ASP CB C 13 41.086 . . . . . . . . 85 D CB . 50127 1 112 . 1 . 1 46 46 ASP N N 15 124.243 . . . . . . . . 85 D N . 50127 1 113 . 1 . 1 47 47 VAL H H 1 8.038 . . . . . . . . 86 V HN . 50127 1 114 . 1 . 1 47 47 VAL C C 13 175.786 . . . . . . . . 86 V C . 50127 1 115 . 1 . 1 47 47 VAL CA C 13 62.235 . . . . . . . . 86 V CA . 50127 1 116 . 1 . 1 47 47 VAL CB C 13 32.984 . . . . . . . . 86 V CB . 50127 1 117 . 1 . 1 47 47 VAL N N 15 120.054 . . . . . . . . 86 V N . 50127 1 118 . 1 . 1 48 48 ASP H H 1 8.391 . . . . . . . . 87 D HN . 50127 1 119 . 1 . 1 48 48 ASP C C 13 175.962 . . . . . . . . 87 D C . 50127 1 120 . 1 . 1 48 48 ASP CA C 13 54.282 . . . . . . . . 87 D CA . 50127 1 121 . 1 . 1 48 48 ASP CB C 13 41.229 . . . . . . . . 87 D CB . 50127 1 122 . 1 . 1 48 48 ASP N N 15 124.056 . . . . . . . . 87 D N . 50127 1 123 . 1 . 1 49 49 ASP H H 1 8.268 . . . . . . . . 88 D HN . 50127 1 124 . 1 . 1 49 49 ASP C C 13 177.047 . . . . . . . . 88 D C . 50127 1 125 . 1 . 1 49 49 ASP CA C 13 54.455 . . . . . . . . 88 D CA . 50127 1 126 . 1 . 1 49 49 ASP CB C 13 40.972 . . . . . . . . 88 D CB . 50127 1 127 . 1 . 1 49 49 ASP N N 15 122.101 . . . . . . . . 88 D N . 50127 1 128 . 1 . 1 50 50 GLY H H 1 8.451 . . . . . . . . 89 G HN . 50127 1 129 . 1 . 1 50 50 GLY C C 13 174.441 . . . . . . . . 89 G C . 50127 1 130 . 1 . 1 50 50 GLY CA C 13 45.796 . . . . . . . . 89 G CA . 50127 1 131 . 1 . 1 50 50 GLY N N 15 109.293 . . . . . . . . 89 G N . 50127 1 132 . 1 . 1 51 51 HIS H H 1 8.195 . . . . . . . . 90 H HN . 50127 1 133 . 1 . 1 51 51 HIS C C 13 174.091 . . . . . . . . 90 H C . 50127 1 134 . 1 . 1 51 51 HIS CA C 13 55.683 . . . . . . . . 90 H CA . 50127 1 135 . 1 . 1 51 51 HIS CB C 13 28.629 . . . . . . . . 90 H CB . 50127 1 136 . 1 . 1 51 51 HIS N N 15 118.387 . . . . . . . . 90 H N . 50127 1 137 . 1 . 1 52 52 PHE H H 1 8.305 . . . . . . . . 91 F HN . 50127 1 138 . 1 . 1 52 52 PHE C C 13 175.395 . . . . . . . . 91 F C . 50127 1 139 . 1 . 1 52 52 PHE CA C 13 57.871 . . . . . . . . 91 F CA . 50127 1 140 . 1 . 1 52 52 PHE CB C 13 39.577 . . . . . . . . 91 F CB . 50127 1 141 . 1 . 1 52 52 PHE N N 15 121.855 . . . . . . . . 91 F N . 50127 1 142 . 1 . 1 53 53 VAL H H 1 7.996 . . . . . . . . 92 V HN . 50127 1 143 . 1 . 1 53 53 VAL C C 13 175.094 . . . . . . . . 92 V C . 50127 1 144 . 1 . 1 53 53 VAL CA C 13 62.030 . . . . . . . . 92 V CA . 50127 1 145 . 1 . 1 53 53 VAL CB C 13 33.177 . . . . . . . . 92 V CB . 50127 1 146 . 1 . 1 53 53 VAL N N 15 122.474 . . . . . . . . 92 V N . 50127 1 147 . 1 . 1 54 54 ASN H H 1 8.435 . . . . . . . . 93 N HN . 50127 1 148 . 1 . 1 54 54 ASN C C 13 174.919 . . . . . . . . 93 N C . 50127 1 149 . 1 . 1 54 54 ASN CA C 13 53.160 . . . . . . . . 93 N CA . 50127 1 150 . 1 . 1 54 54 ASN CB C 13 39.044 . . . . . . . . 93 N CB . 50127 1 151 . 1 . 1 54 54 ASN N N 15 123.307 . . . . . . . . 93 N N . 50127 1 152 . 1 . 1 55 55 ILE H H 1 8.092 . . . . . . . . 94 I HN . 50127 1 153 . 1 . 1 55 55 ILE C C 13 175.854 . . . . . . . . 94 I C . 50127 1 154 . 1 . 1 55 55 ILE CA C 13 61.293 . . . . . . . . 94 I CA . 50127 1 155 . 1 . 1 55 55 ILE CB C 13 38.944 . . . . . . . . 94 I CB . 50127 1 156 . 1 . 1 55 55 ILE N N 15 122.016 . . . . . . . . 94 I N . 50127 1 157 . 1 . 1 56 56 GLU H H 1 8.412 . . . . . . . . 95 E HN . 50127 1 158 . 1 . 1 56 56 GLU C C 13 176.013 . . . . . . . . 95 E C . 50127 1 159 . 1 . 1 56 56 GLU CA C 13 56.375 . . . . . . . . 95 E CA . 50127 1 160 . 1 . 1 56 56 GLU CB C 13 30.012 . . . . . . . . 95 E CB . 50127 1 161 . 1 . 1 56 56 GLU N N 15 124.919 . . . . . . . . 95 E N . 50127 1 162 . 1 . 1 57 57 LEU H H 1 8.203 . . . . . . . . 96 L HN . 50127 1 163 . 1 . 1 57 57 LEU C C 13 176.325 . . . . . . . . 96 L C . 50127 1 164 . 1 . 1 57 57 LEU CA C 13 55.169 . . . . . . . . 96 L CA . 50127 1 165 . 1 . 1 57 57 LEU CB C 13 42.607 . . . . . . . . 96 L CB . 50127 1 166 . 1 . 1 57 57 LEU N N 15 124.283 . . . . . . . . 96 L N . 50127 1 167 . 1 . 1 58 58 GLU H H 1 7.881 . . . . . . . . 97 E HN . 50127 1 168 . 1 . 1 58 58 GLU CA C 13 57.845 . . . . . . . . 97 E CA . 50127 1 169 . 1 . 1 58 58 GLU N N 15 126.733 . . . . . . . . 97 E N . 50127 1 stop_ save_