################################### # 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 51141 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name H3-145-pH6-25KCl_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 $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 TROSY' . . . 51141 1 2 '3D HNCA' . . . 51141 1 3 '3D HNCO' . . . 51141 1 4 '3D HN(CA)CO' . . . 51141 1 5 '3D HNCACB' . . . 51141 1 6 '3D HN(CO)CACB' . . . 51141 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 . . 51141 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 ALA C C 13 173.76 0.000 . 1 . . . . . 1 ALA C . 51141 1 2 . 1 . 1 1 1 ALA CA C 13 51.344 0.056 . 1 . . . . . 1 ALA CA . 51141 1 3 . 1 . 1 2 2 ARG H H 1 8.712 0.006 . 1 . . . . . 2 ARG H . 51141 1 4 . 1 . 1 2 2 ARG C C 13 176.458 0.000 . 1 . . . . . 2 ARG C . 51141 1 5 . 1 . 1 2 2 ARG CA C 13 55.921 0.020 . 1 . . . . . 2 ARG CA . 51141 1 6 . 1 . 1 2 2 ARG CB C 13 29.846 0.000 . 1 . . . . . 2 ARG CB . 51141 1 7 . 1 . 1 2 2 ARG N N 15 121.003 0.045 . 1 . . . . . 2 ARG N . 51141 1 8 . 1 . 1 3 3 THR H H 1 8.363 0.000 . 1 . . . . . 3 THR H . 51141 1 9 . 1 . 1 3 3 THR C C 13 174.559 0.000 . 1 . . . . . 3 THR C . 51141 1 10 . 1 . 1 3 3 THR CA C 13 61.532 0.000 . 1 . . . . . 3 THR CA . 51141 1 11 . 1 . 1 3 3 THR N N 15 116.974 0.000 . 1 . . . . . 3 THR N . 51141 1 12 . 1 . 1 4 4 LYS H H 1 8.519 0.004 . 1 . . . . . 4 LYS H . 51141 1 13 . 1 . 1 4 4 LYS C C 13 176.745 0.001 . 1 . . . . . 4 LYS C . 51141 1 14 . 1 . 1 4 4 LYS CA C 13 56.222 0.107 . 1 . . . . . 4 LYS CA . 51141 1 15 . 1 . 1 4 4 LYS CB C 13 32.165 0.055 . 1 . . . . . 4 LYS CB . 51141 1 16 . 1 . 1 4 4 LYS N N 15 124.296 0.102 . 1 . . . . . 4 LYS N . 51141 1 17 . 1 . 1 5 5 GLN H H 1 8.591 0.007 . 1 . . . . . 5 GLN H . 51141 1 18 . 1 . 1 5 5 GLN C C 13 176.333 0.009 . 1 . . . . . 5 GLN C . 51141 1 19 . 1 . 1 5 5 GLN CA C 13 55.792 0.051 . 1 . . . . . 5 GLN CA . 51141 1 20 . 1 . 1 5 5 GLN CB C 13 28.463 0.108 . 1 . . . . . 5 GLN CB . 51141 1 21 . 1 . 1 5 5 GLN N N 15 122.301 0.060 . 1 . . . . . 5 GLN N . 51141 1 22 . 1 . 1 6 6 THR H H 1 8.113 0.009 . 1 . . . . . 6 THR H . 51141 1 23 . 1 . 1 6 6 THR C C 13 174.423 0.027 . 1 . . . . . 6 THR C . 51141 1 24 . 1 . 1 6 6 THR CA C 13 61.672 0.068 . 1 . . . . . 6 THR CA . 51141 1 25 . 1 . 1 6 6 THR CB C 13 69.45 0.025 . 1 . . . . . 6 THR CB . 51141 1 26 . 1 . 1 6 6 THR N N 15 115.602 0.069 . 1 . . . . . 6 THR N . 51141 1 27 . 1 . 1 7 7 ALA H H 1 8.375 0.004 . 1 . . . . . 7 ALA H . 51141 1 28 . 1 . 1 7 7 ALA C C 13 177.798 0.029 . 1 . . . . . 7 ALA C . 51141 1 29 . 1 . 1 7 7 ALA CA C 13 52.228 0.073 . 1 . . . . . 7 ALA CA . 51141 1 30 . 1 . 1 7 7 ALA CB C 13 18.44 0.002 . 1 . . . . . 7 ALA CB . 51141 1 31 . 1 . 1 7 7 ALA N N 15 126.501 0.032 . 1 . . . . . 7 ALA N . 51141 1 32 . 1 . 1 8 8 ARG H H 1 8.298 0.001 . 1 . . . . . 8 ARG H . 51141 1 33 . 1 . 1 8 8 ARG C C 13 176.582 0.009 . 1 . . . . . 8 ARG C . 51141 1 34 . 1 . 1 8 8 ARG CA C 13 55.809 0.013 . 1 . . . . . 8 ARG CA . 51141 1 35 . 1 . 1 8 8 ARG CB C 13 29.918 0.126 . 1 . . . . . 8 ARG CB . 51141 1 36 . 1 . 1 8 8 ARG N N 15 120.605 0.057 . 1 . . . . . 8 ARG N . 51141 1 37 . 1 . 1 9 9 LYS H H 1 8.437 0.010 . 1 . . . . . 9 LYS H . 51141 1 38 . 1 . 1 9 9 LYS C C 13 176.895 0.010 . 1 . . . . . 9 LYS C . 51141 1 39 . 1 . 1 9 9 LYS CA C 13 56.002 0.026 . 1 . . . . . 9 LYS CA . 51141 1 40 . 1 . 1 9 9 LYS CB C 13 32.145 0.050 . 1 . . . . . 9 LYS CB . 51141 1 41 . 1 . 1 9 9 LYS N N 15 123.033 0.042 . 1 . . . . . 9 LYS N . 51141 1 42 . 1 . 1 10 10 SER H H 1 8.442 0.002 . 1 . . . . . 10 SER H . 51141 1 43 . 1 . 1 10 10 SER C C 13 175.147 0.019 . 1 . . . . . 10 SER C . 51141 1 44 . 1 . 1 10 10 SER CA C 13 58.054 0.083 . 1 . . . . . 10 SER CA . 51141 1 45 . 1 . 1 10 10 SER CB C 13 63.571 0.040 . 1 . . . . . 10 SER CB . 51141 1 46 . 1 . 1 10 10 SER N N 15 117.422 0.047 . 1 . . . . . 10 SER N . 51141 1 47 . 1 . 1 11 11 THR H H 1 8.251 0.003 . 1 . . . . . 11 THR H . 51141 1 48 . 1 . 1 11 11 THR C C 13 175.468 0.010 . 1 . . . . . 11 THR C . 51141 1 49 . 1 . 1 11 11 THR CA C 13 61.651 0.030 . 1 . . . . . 11 THR CA . 51141 1 50 . 1 . 1 11 11 THR CB C 13 69.416 0.025 . 1 . . . . . 11 THR CB . 51141 1 51 . 1 . 1 11 11 THR N N 15 115.621 0.041 . 1 . . . . . 11 THR N . 51141 1 52 . 1 . 1 12 12 GLY H H 1 8.454 0.000 . 1 . . . . . 12 GLY H . 51141 1 53 . 1 . 1 12 12 GLY C C 13 174.761 0.029 . 1 . . . . . 12 GLY C . 51141 1 54 . 1 . 1 12 12 GLY CA C 13 45.103 0.068 . 1 . . . . . 12 GLY CA . 51141 1 55 . 1 . 1 12 12 GLY N N 15 111.377 0.040 . 1 . . . . . 12 GLY N . 51141 1 56 . 1 . 1 13 13 GLY H H 1 8.298 0.000 . 1 . . . . . 13 GLY H . 51141 1 57 . 1 . 1 13 13 GLY C C 13 174.009 0.039 . 1 . . . . . 13 GLY C . 51141 1 58 . 1 . 1 13 13 GLY CA C 13 44.91 0.179 . 1 . . . . . 13 GLY CA . 51141 1 59 . 1 . 1 13 13 GLY N N 15 109.237 0.036 . 1 . . . . . 13 GLY N . 51141 1 60 . 1 . 1 14 14 LYS H H 1 8.162 0.001 . 1 . . . . . 14 LYS H . 51141 1 61 . 1 . 1 14 14 LYS C C 13 176.288 0.000 . 1 . . . . . 14 LYS C . 51141 1 62 . 1 . 1 14 14 LYS CA C 13 55.548 0.009 . 1 . . . . . 14 LYS CA . 51141 1 63 . 1 . 1 14 14 LYS CB C 13 32.322 0.000 . 1 . . . . . 14 LYS CB . 51141 1 64 . 1 . 1 14 14 LYS N N 15 121.163 0.030 . 1 . . . . . 14 LYS N . 51141 1 65 . 1 . 1 15 15 ALA H H 1 8.423 0.000 . 1 . . . . . 15 ALA H . 51141 1 66 . 1 . 1 15 15 ALA N N 15 127.106 0.000 . 1 . . . . . 15 ALA N . 51141 1 67 . 1 . 1 17 17 ARG H H 1 8.474 0.000 . 1 . . . . . 17 ARG H . 51141 1 68 . 1 . 1 17 17 ARG C C 13 176.863 0.000 . 1 . . . . . 17 ARG C . 51141 1 69 . 1 . 1 17 17 ARG N N 15 121.809 0.000 . 1 . . . . . 17 ARG N . 51141 1 70 . 1 . 1 18 18 LYS H H 1 8.455 0.000 . 1 . . . . . 18 LYS H . 51141 1 71 . 1 . 1 18 18 LYS CA C 13 56.365 0.012 . 1 . . . . . 18 LYS CA . 51141 1 72 . 1 . 1 18 18 LYS CB C 13 31.995 0.000 . 1 . . . . . 18 LYS CB . 51141 1 73 . 1 . 1 18 18 LYS N N 15 122.998 0.000 . 1 . . . . . 18 LYS N . 51141 1 74 . 1 . 1 19 19 GLN H H 1 8.404 0.011 . 1 . . . . . 19 GLN H . 51141 1 75 . 1 . 1 19 19 GLN CA C 13 55.79 0.043 . 1 . . . . . 19 GLN CA . 51141 1 76 . 1 . 1 19 19 GLN CB C 13 28.46 0.000 . 1 . . . . . 19 GLN CB . 51141 1 77 . 1 . 1 19 19 GLN N N 15 121.737 0.060 . 1 . . . . . 19 GLN N . 51141 1 78 . 1 . 1 20 20 LEU C C 13 177.7 0.000 . 1 . . . . . 20 LEU C . 51141 1 79 . 1 . 1 20 20 LEU CA C 13 55.2 0.019 . 1 . . . . . 20 LEU CA . 51141 1 80 . 1 . 1 21 21 ALA H H 1 8.358 0.003 . 1 . . . . . 21 ALA H . 51141 1 81 . 1 . 1 21 21 ALA C C 13 178.445 0.038 . 1 . . . . . 21 ALA C . 51141 1 82 . 1 . 1 21 21 ALA CA C 13 52.59 0.078 . 1 . . . . . 21 ALA CA . 51141 1 83 . 1 . 1 21 21 ALA CB C 13 18.371 0.052 . 1 . . . . . 21 ALA CB . 51141 1 84 . 1 . 1 21 21 ALA N N 15 124.622 0.033 . 1 . . . . . 21 ALA N . 51141 1 85 . 1 . 1 22 22 THR H H 1 8.041 0.006 . 1 . . . . . 22 THR H . 51141 1 86 . 1 . 1 22 22 THR C C 13 175.129 0.009 . 1 . . . . . 22 THR C . 51141 1 87 . 1 . 1 22 22 THR CA C 13 62.177 0.032 . 1 . . . . . 22 THR CA . 51141 1 88 . 1 . 1 22 22 THR CB C 13 69.234 0.128 . 1 . . . . . 22 THR CB . 51141 1 89 . 1 . 1 22 22 THR N N 15 113.783 0.080 . 1 . . . . . 22 THR N . 51141 1 90 . 1 . 1 23 23 LYS H H 1 8.248 0.003 . 1 . . . . . 23 LYS H . 51141 1 91 . 1 . 1 23 23 LYS C C 13 177.051 0.012 . 1 . . . . . 23 LYS C . 51141 1 92 . 1 . 1 23 23 LYS CA C 13 56.839 0.112 . 1 . . . . . 23 LYS CA . 51141 1 93 . 1 . 1 23 23 LYS CB C 13 32.042 0.002 . 1 . . . . . 23 LYS CB . 51141 1 94 . 1 . 1 23 23 LYS N N 15 123.633 0.051 . 1 . . . . . 23 LYS N . 51141 1 95 . 1 . 1 24 24 ALA H H 1 8.243 0.000 . 1 . . . . . 24 ALA H . 51141 1 96 . 1 . 1 24 24 ALA C C 13 178.202 0.076 . 1 . . . . . 24 ALA C . 51141 1 97 . 1 . 1 24 24 ALA CA C 13 52.609 0.065 . 1 . . . . . 24 ALA CA . 51141 1 98 . 1 . 1 24 24 ALA CB C 13 18.328 0.012 . 1 . . . . . 24 ALA CB . 51141 1 99 . 1 . 1 24 24 ALA N N 15 124.506 0.051 . 1 . . . . . 24 ALA N . 51141 1 100 . 1 . 1 25 25 ALA H H 1 8.142 0.003 . 1 . . . . . 25 ALA H . 51141 1 101 . 1 . 1 25 25 ALA C C 13 178.329 0.000 . 1 . . . . . 25 ALA C . 51141 1 102 . 1 . 1 25 25 ALA CA C 13 52.47 0.104 . 1 . . . . . 25 ALA CA . 51141 1 103 . 1 . 1 25 25 ALA CB C 13 18.323 0.019 . 1 . . . . . 25 ALA CB . 51141 1 104 . 1 . 1 25 25 ALA N N 15 123.046 0.051 . 1 . . . . . 25 ALA N . 51141 1 105 . 1 . 1 26 26 ARG H H 1 8.144 0.002 . 1 . . . . . 26 ARG H . 51141 1 106 . 1 . 1 26 26 ARG C C 13 176.832 0.086 . 1 . . . . . 26 ARG C . 51141 1 107 . 1 . 1 26 26 ARG CA C 13 56.171 0.168 . 1 . . . . . 26 ARG CA . 51141 1 108 . 1 . 1 26 26 ARG CB C 13 29.655 0.109 . 1 . . . . . 26 ARG CB . 51141 1 109 . 1 . 1 26 26 ARG N N 15 120.103 0.015 . 1 . . . . . 26 ARG N . 51141 1 110 . 1 . 1 27 27 LYS H H 1 8.235 0.002 . 1 . . . . . 27 LYS H . 51141 1 111 . 1 . 1 27 27 LYS C C 13 176.745 0.000 . 1 . . . . . 27 LYS C . 51141 1 112 . 1 . 1 27 27 LYS CA C 13 56.253 0.097 . 1 . . . . . 27 LYS CA . 51141 1 113 . 1 . 1 27 27 LYS CB C 13 32.082 0.021 . 1 . . . . . 27 LYS CB . 51141 1 114 . 1 . 1 27 27 LYS N N 15 122.244 0.069 . 1 . . . . . 27 LYS N . 51141 1 115 . 1 . 1 28 28 SER H H 1 8.182 0.003 . 1 . . . . . 28 SER H . 51141 1 116 . 1 . 1 28 28 SER C C 13 173.808 0.027 . 1 . . . . . 28 SER C . 51141 1 117 . 1 . 1 28 28 SER CA C 13 57.843 0.076 . 1 . . . . . 28 SER CA . 51141 1 118 . 1 . 1 28 28 SER CB C 13 63.847 0.009 . 1 . . . . . 28 SER CB . 51141 1 119 . 1 . 1 28 28 SER N N 15 116.816 0.050 . 1 . . . . . 28 SER N . 51141 1 120 . 1 . 1 29 29 ALA H H 1 8.225 0.000 . 1 . . . . . 29 ALA H . 51141 1 121 . 1 . 1 29 29 ALA C C 13 175.476 0.000 . 1 . . . . . 29 ALA C . 51141 1 122 . 1 . 1 29 29 ALA CA C 13 50.317 0.060 . 1 . . . . . 29 ALA CA . 51141 1 123 . 1 . 1 29 29 ALA CB C 13 17.524 0.000 . 1 . . . . . 29 ALA CB . 51141 1 124 . 1 . 1 29 29 ALA N N 15 127.283 0.000 . 1 . . . . . 29 ALA N . 51141 1 125 . 1 . 1 30 30 PRO C C 13 177.066 0.009 . 1 . . . . . 30 PRO C . 51141 1 126 . 1 . 1 30 30 PRO CA C 13 62.71 0.040 . 1 . . . . . 30 PRO CA . 51141 1 127 . 1 . 1 30 30 PRO CB C 13 31.334 0.014 . 1 . . . . . 30 PRO CB . 51141 1 128 . 1 . 1 31 31 ALA H H 1 8.516 0.000 . 1 . . . . . 31 ALA H . 51141 1 129 . 1 . 1 31 31 ALA C C 13 178.314 0.031 . 1 . . . . . 31 ALA C . 51141 1 130 . 1 . 1 31 31 ALA CA C 13 52.325 0.030 . 1 . . . . . 31 ALA CA . 51141 1 131 . 1 . 1 31 31 ALA CB C 13 18.359 0.008 . 1 . . . . . 31 ALA CB . 51141 1 132 . 1 . 1 31 31 ALA N N 15 124.799 0.030 . 1 . . . . . 31 ALA N . 51141 1 133 . 1 . 1 32 32 THR H H 1 8.07 0.000 . 1 . . . . . 32 THR H . 51141 1 134 . 1 . 1 32 32 THR C C 13 175.398 0.013 . 1 . . . . . 32 THR C . 51141 1 135 . 1 . 1 32 32 THR CA C 13 61.475 0.052 . 1 . . . . . 32 THR CA . 51141 1 136 . 1 . 1 32 32 THR CB C 13 69.463 0.006 . 1 . . . . . 32 THR CB . 51141 1 137 . 1 . 1 32 32 THR N N 15 112.586 0.025 . 1 . . . . . 32 THR N . 51141 1 138 . 1 . 1 33 33 GLY H H 1 8.368 0.000 . 1 . . . . . 33 GLY H . 51141 1 139 . 1 . 1 33 33 GLY C C 13 174.585 0.001 . 1 . . . . . 33 GLY C . 51141 1 140 . 1 . 1 33 33 GLY CA C 13 44.974 0.105 . 1 . . . . . 33 GLY CA . 51141 1 141 . 1 . 1 33 33 GLY N N 15 111.338 0.000 . 1 . . . . . 33 GLY N . 51141 1 142 . 1 . 1 34 34 GLY H H 1 8.204 0.000 . 1 . . . . . 34 GLY H . 51141 1 143 . 1 . 1 34 34 GLY C C 13 173.813 0.001 . 1 . . . . . 34 GLY C . 51141 1 144 . 1 . 1 34 34 GLY CA C 13 44.522 0.048 . 1 . . . . . 34 GLY CA . 51141 1 145 . 1 . 1 34 34 GLY N N 15 109.212 0.022 . 1 . . . . . 34 GLY N . 51141 1 146 . 1 . 1 35 35 VAL H H 1 8.04 0.000 . 1 . . . . . 35 VAL H . 51141 1 147 . 1 . 1 35 35 VAL C C 13 176.104 0.026 . 1 . . . . . 35 VAL C . 51141 1 148 . 1 . 1 35 35 VAL CA C 13 61.734 0.060 . 1 . . . . . 35 VAL CA . 51141 1 149 . 1 . 1 35 35 VAL CB C 13 32.072 0.002 . 1 . . . . . 35 VAL CB . 51141 1 150 . 1 . 1 35 35 VAL N N 15 119.895 0.000 . 1 . . . . . 35 VAL N . 51141 1 151 . 1 . 1 36 36 LYS H H 1 8.361 0.002 . 1 . . . . . 36 LYS H . 51141 1 152 . 1 . 1 36 36 LYS CA C 13 55.277 0.010 . 1 . . . . . 36 LYS CA . 51141 1 153 . 1 . 1 36 36 LYS CB C 13 32.522 0.000 . 1 . . . . . 36 LYS CB . 51141 1 154 . 1 . 1 36 36 LYS N N 15 126.386 0.046 . 1 . . . . . 36 LYS N . 51141 1 stop_ save_ ################################### # 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 51141 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name H3-145-pH6-25KCl_2 _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 TROSY' . . . 51141 2 2 '3D HNCA' . . . 51141 2 3 '3D HNCO' . . . 51141 2 4 '3D HN(CA)CO' . . . 51141 2 5 '3D HNCACB' . . . 51141 2 6 '3D HN(CO)CACB' . . . 51141 2 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 . . 51141 2 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 ALA C C 13 173.734 0.000 . 1 . . . . . 1 ALA C . 51141 2 2 . 1 . 1 1 1 ALA CA C 13 51.344 0.056 . 1 . . . . . 1 ALA CA . 51141 2 3 . 1 . 1 1 1 ALA CB C 13 18.934 0.030 . 1 . . . . . 1 ALA CB . 51141 2 4 . 1 . 1 2 2 ARG H H 1 8.779 0.004 . 1 . . . . . 2 ARG H . 51141 2 5 . 1 . 1 2 2 ARG C C 13 176.47 0.001 . 1 . . . . . 2 ARG C . 51141 2 6 . 1 . 1 2 2 ARG CA C 13 55.919 0.027 . 1 . . . . . 2 ARG CA . 51141 2 7 . 1 . 1 2 2 ARG CB C 13 29.933 0.036 . 1 . . . . . 2 ARG CB . 51141 2 8 . 1 . 1 2 2 ARG N N 15 121.075 0.022 . 1 . . . . . 2 ARG N . 51141 2 9 . 1 . 1 3 3 THR H H 1 8.372 0.002 . 1 . . . . . 3 THR H . 51141 2 10 . 1 . 1 3 3 THR C C 13 174.573 0.000 . 1 . . . . . 3 THR C . 51141 2 11 . 1 . 1 3 3 THR CA C 13 61.504 0.017 . 1 . . . . . 3 THR CA . 51141 2 12 . 1 . 1 3 3 THR CB C 13 69.533 0.000 . 1 . . . . . 3 THR CB . 51141 2 13 . 1 . 1 3 3 THR N N 15 117.015 0.044 . 1 . . . . . 3 THR N . 51141 2 14 . 1 . 1 5 5 GLN H H 1 8.607 0.000 . 1 . . . . . 5 GLN H . 51141 2 15 . 1 . 1 5 5 GLN N N 15 122.428 0.000 . 1 . . . . . 5 GLN N . 51141 2 16 . 1 . 1 6 6 THR H H 1 8.124 0.005 . 1 . . . . . 6 THR H . 51141 2 17 . 1 . 1 6 6 THR CA C 13 61.609 0.000 . 1 . . . . . 6 THR CA . 51141 2 18 . 1 . 1 6 6 THR N N 15 115.611 0.098 . 1 . . . . . 6 THR N . 51141 2 19 . 1 . 1 14 14 LYS C C 13 176.274 0.000 . 1 . . . . . 14 LYS C . 51141 2 20 . 1 . 1 14 14 LYS CA C 13 55.566 0.198 . 1 . . . . . 14 LYS CA . 51141 2 21 . 1 . 1 14 14 LYS CB C 13 32.702 0.000 . 1 . . . . . 14 LYS CB . 51141 2 22 . 1 . 1 15 15 ALA H H 1 8.434 0.003 . 1 . . . . . 15 ALA H . 51141 2 23 . 1 . 1 15 15 ALA C C 13 175.528 0.000 . 1 . . . . . 15 ALA C . 51141 2 24 . 1 . 1 15 15 ALA CA C 13 50.312 0.044 . 1 . . . . . 15 ALA CA . 51141 2 25 . 1 . 1 15 15 ALA CB C 13 17.234 0.000 . 1 . . . . . 15 ALA CB . 51141 2 26 . 1 . 1 15 15 ALA N N 15 127.177 0.031 . 1 . . . . . 15 ALA N . 51141 2 27 . 1 . 1 16 16 PRO C C 13 177.177 0.000 . 1 . . . . . 16 PRO C . 51141 2 28 . 1 . 1 16 16 PRO CA C 13 62.645 0.039 . 1 . . . . . 16 PRO CA . 51141 2 29 . 1 . 1 16 16 PRO CB C 13 31.356 0.000 . 1 . . . . . 16 PRO CB . 51141 2 30 . 1 . 1 17 17 ARG H H 1 8.485 0.004 . 1 . . . . . 17 ARG H . 51141 2 31 . 1 . 1 17 17 ARG C C 13 176.877 0.000 . 1 . . . . . 17 ARG C . 51141 2 32 . 1 . 1 17 17 ARG CA C 13 56.101 0.217 . 1 . . . . . 17 ARG CA . 51141 2 33 . 1 . 1 17 17 ARG CB C 13 29.735 0.000 . 1 . . . . . 17 ARG CB . 51141 2 34 . 1 . 1 17 17 ARG N N 15 121.857 0.039 . 1 . . . . . 17 ARG N . 51141 2 35 . 1 . 1 18 18 LYS C C 13 176.805 0.000 . 1 . . . . . 18 LYS C . 51141 2 36 . 1 . 1 19 19 GLN H H 1 8.423 0.002 . 1 . . . . . 19 GLN H . 51141 2 37 . 1 . 1 19 19 GLN CA C 13 55.936 0.000 . 1 . . . . . 19 GLN CA . 51141 2 38 . 1 . 1 19 19 GLN CB C 13 28.649 0.000 . 1 . . . . . 19 GLN CB . 51141 2 39 . 1 . 1 19 19 GLN N N 15 121.761 0.014 . 1 . . . . . 19 GLN N . 51141 2 40 . 1 . 1 26 26 ARG C C 13 176.854 0.074 . 1 . . . . . 26 ARG C . 51141 2 41 . 1 . 1 26 26 ARG CA C 13 56.249 0.000 . 1 . . . . . 26 ARG CA . 51141 2 42 . 1 . 1 26 26 ARG CB C 13 29.679 0.047 . 1 . . . . . 26 ARG CB . 51141 2 43 . 1 . 1 27 27 LYS H H 1 8.259 0.002 . 1 . . . . . 27 LYS H . 51141 2 44 . 1 . 1 27 27 LYS CA C 13 56.232 0.238 . 1 . . . . . 27 LYS CA . 51141 2 45 . 1 . 1 27 27 LYS CB C 13 32.099 0.000 . 1 . . . . . 27 LYS CB . 51141 2 46 . 1 . 1 27 27 LYS N N 15 122.222 0.057 . 1 . . . . . 27 LYS N . 51141 2 47 . 1 . 1 31 31 ALA C C 13 178.172 0.000 . 1 . . . . . 31 ALA C . 51141 2 48 . 1 . 1 31 31 ALA CA C 13 52.576 0.011 . 1 . . . . . 31 ALA CA . 51141 2 49 . 1 . 1 31 31 ALA CB C 13 18.402 0.000 . 1 . . . . . 31 ALA CB . 51141 2 50 . 1 . 1 32 32 THR H H 1 8.126 0.002 . 1 . . . . . 32 THR H . 51141 2 51 . 1 . 1 32 32 THR C C 13 175.319 0.000 . 1 . . . . . 32 THR C . 51141 2 52 . 1 . 1 32 32 THR CA C 13 61.35 0.043 . 1 . . . . . 32 THR CA . 51141 2 53 . 1 . 1 32 32 THR CB C 13 69.483 0.000 . 1 . . . . . 32 THR CB . 51141 2 54 . 1 . 1 32 32 THR N N 15 113.061 0.067 . 1 . . . . . 32 THR N . 51141 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name H3-145-pH6-100KCl_1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 7 '2D 1H-15N TROSY' . . . 51141 3 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 . . 51141 3 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 3 3 THR H H 1 8.3760 0.0000 . 1 . . . . . 3 THR H . 51141 3 2 . 1 . 1 3 3 THR N N 15 117.1020 0.0000 . 1 . . . . . 3 THR N . 51141 3 3 . 1 . 1 4 4 LYS H H 1 8.5330 0.0000 . 1 . . . . . 4 LYS H . 51141 3 4 . 1 . 1 4 4 LYS N N 15 124.4130 0.0000 . 1 . . . . . 4 LYS N . 51141 3 5 . 1 . 1 5 5 GLN H H 1 8.5940 0.0000 . 1 . . . . . 5 GLN H . 51141 3 6 . 1 . 1 5 5 GLN N N 15 122.4310 0.0000 . 1 . . . . . 5 GLN N . 51141 3 7 . 1 . 1 6 6 THR H H 1 8.1560 0.0000 . 1 . . . . . 6 THR H . 51141 3 8 . 1 . 1 6 6 THR N N 15 115.8160 0.0000 . 1 . . . . . 6 THR N . 51141 3 9 . 1 . 1 7 7 ALA H H 1 8.3750 0.0000 . 1 . . . . . 7 ALA H . 51141 3 10 . 1 . 1 7 7 ALA N N 15 126.6140 0.0000 . 1 . . . . . 7 ALA N . 51141 3 11 . 1 . 1 8 8 ARG H H 1 8.3070 0.0000 . 1 . . . . . 8 ARG H . 51141 3 12 . 1 . 1 8 8 ARG N N 15 120.7930 0.0000 . 1 . . . . . 8 ARG N . 51141 3 13 . 1 . 1 9 9 LYS H H 1 8.4370 0.0000 . 1 . . . . . 9 LYS H . 51141 3 14 . 1 . 1 9 9 LYS N N 15 123.0950 0.0000 . 1 . . . . . 9 LYS N . 51141 3 15 . 1 . 1 10 10 SER H H 1 8.4460 0.0000 . 1 . . . . . 10 SER H . 51141 3 16 . 1 . 1 10 10 SER N N 15 117.5060 0.0000 . 1 . . . . . 10 SER N . 51141 3 17 . 1 . 1 11 11 THR H H 1 8.2590 0.0000 . 1 . . . . . 11 THR H . 51141 3 18 . 1 . 1 11 11 THR N N 15 115.6960 0.0000 . 1 . . . . . 11 THR N . 51141 3 19 . 1 . 1 12 12 GLY H H 1 8.4510 0.0000 . 1 . . . . . 12 GLY H . 51141 3 20 . 1 . 1 12 12 GLY N N 15 111.3470 0.0000 . 1 . . . . . 12 GLY N . 51141 3 21 . 1 . 1 13 13 GLY H H 1 8.3020 0.0000 . 1 . . . . . 13 GLY H . 51141 3 22 . 1 . 1 13 13 GLY N N 15 109.2700 0.0000 . 1 . . . . . 13 GLY N . 51141 3 23 . 1 . 1 14 14 LYS H H 1 8.1710 0.0000 . 1 . . . . . 14 LYS H . 51141 3 24 . 1 . 1 14 14 LYS N N 15 121.1930 0.0000 . 1 . . . . . 14 LYS N . 51141 3 25 . 1 . 1 15 15 ALA H H 1 8.4090 0.0000 . 1 . . . . . 15 ALA H . 51141 3 26 . 1 . 1 15 15 ALA N N 15 127.1160 0.0000 . 1 . . . . . 15 ALA N . 51141 3 27 . 1 . 1 17 17 ARG H H 1 8.4630 0.0000 . 1 . . . . . 17 ARG H . 51141 3 28 . 1 . 1 17 17 ARG N N 15 121.8910 0.0000 . 1 . . . . . 17 ARG N . 51141 3 29 . 1 . 1 18 18 LYS H H 1 8.4420 0.0000 . 1 . . . . . 18 LYS H . 51141 3 30 . 1 . 1 18 18 LYS N N 15 123.1010 0.0000 . 1 . . . . . 18 LYS N . 51141 3 31 . 1 . 1 19 19 GLN H H 1 8.4280 0.0000 . 1 . . . . . 19 GLN H . 51141 3 32 . 1 . 1 19 19 GLN N N 15 121.9390 0.0000 . 1 . . . . . 19 GLN N . 51141 3 33 . 1 . 1 20 20 LEU H H 1 8.3120 0.0000 . 1 . . . . . 20 LEU H . 51141 3 34 . 1 . 1 20 20 LEU N N 15 123.8720 0.0000 . 1 . . . . . 20 LEU N . 51141 3 35 . 1 . 1 21 21 ALA H H 1 8.3680 0.0000 . 1 . . . . . 21 ALA H . 51141 3 36 . 1 . 1 21 21 ALA N N 15 124.8850 0.0000 . 1 . . . . . 21 ALA N . 51141 3 37 . 1 . 1 22 22 THR H H 1 8.0420 0.0000 . 1 . . . . . 22 THR H . 51141 3 38 . 1 . 1 22 22 THR N N 15 113.7400 0.0000 . 1 . . . . . 22 THR N . 51141 3 39 . 1 . 1 23 23 LYS H H 1 8.2830 0.0000 . 1 . . . . . 23 LYS H . 51141 3 40 . 1 . 1 23 23 LYS N N 15 123.7400 0.0000 . 1 . . . . . 23 LYS N . 51141 3 41 . 1 . 1 24 24 ALA H H 1 8.2510 0.0000 . 1 . . . . . 24 ALA H . 51141 3 42 . 1 . 1 24 24 ALA N N 15 124.7250 0.0000 . 1 . . . . . 24 ALA N . 51141 3 43 . 1 . 1 25 25 ALA H H 1 8.1660 0.0000 . 1 . . . . . 25 ALA H . 51141 3 44 . 1 . 1 25 25 ALA N N 15 123.2660 0.0000 . 1 . . . . . 25 ALA N . 51141 3 45 . 1 . 1 26 26 ARG H H 1 8.1870 0.0000 . 1 . . . . . 26 ARG H . 51141 3 46 . 1 . 1 26 26 ARG N N 15 120.3310 0.0000 . 1 . . . . . 26 ARG N . 51141 3 47 . 1 . 1 27 27 LYS H H 1 8.2910 0.0000 . 1 . . . . . 27 LYS H . 51141 3 48 . 1 . 1 27 27 LYS N N 15 122.5030 0.0000 . 1 . . . . . 27 LYS N . 51141 3 49 . 1 . 1 28 28 SER H H 1 8.2210 0.0000 . 1 . . . . . 28 SER H . 51141 3 50 . 1 . 1 28 28 SER N N 15 117.0690 0.0000 . 1 . . . . . 28 SER N . 51141 3 51 . 1 . 1 29 29 ALA H H 1 8.2550 0.0000 . 1 . . . . . 29 ALA H . 51141 3 52 . 1 . 1 29 29 ALA N N 15 127.2970 0.0000 . 1 . . . . . 29 ALA N . 51141 3 53 . 1 . 1 31 31 ALA H H 1 8.5180 0.0000 . 1 . . . . . 31 ALA H . 51141 3 54 . 1 . 1 31 31 ALA N N 15 124.8040 0.0000 . 1 . . . . . 31 ALA N . 51141 3 55 . 1 . 1 32 32 THR H H 1 8.0760 0.0000 . 1 . . . . . 32 THR H . 51141 3 56 . 1 . 1 32 32 THR N N 15 112.6450 0.0000 . 1 . . . . . 32 THR N . 51141 3 57 . 1 . 1 33 33 GLY H H 1 8.3800 0.0000 . 1 . . . . . 33 GLY H . 51141 3 58 . 1 . 1 33 33 GLY N N 15 111.3380 0.0000 . 1 . . . . . 33 GLY N . 51141 3 59 . 1 . 1 34 34 GLY H H 1 8.2220 0.0000 . 1 . . . . . 34 GLY H . 51141 3 60 . 1 . 1 34 34 GLY N N 15 109.2270 0.0000 . 1 . . . . . 34 GLY N . 51141 3 61 . 1 . 1 35 35 VAL H H 1 8.0460 0.0000 . 1 . . . . . 35 VAL H . 51141 3 62 . 1 . 1 35 35 VAL N N 15 119.9260 0.0000 . 1 . . . . . 35 VAL N . 51141 3 63 . 1 . 1 36 36 LYS H H 1 8.3700 0.0000 . 1 . . . . . 36 LYS H . 51141 3 64 . 1 . 1 36 36 LYS N N 15 126.3180 0.0000 . 1 . . . . . 36 LYS N . 51141 3 stop_ save_ ################################### # 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_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Name H3-145-pH6-100KCl_2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 7 '2D 1H-15N TROSY' . . . 51141 4 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 . . 51141 4 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 H H 1 8.7810 0.0000 . 1 . . . . . 2 ARG H . 51141 4 2 . 1 . 1 2 2 ARG N N 15 121.0830 0.0000 . 1 . . . . . 2 ARG N . 51141 4 3 . 1 . 1 5 5 GLN H H 1 8.6030 0.0000 . 1 . . . . . 5 GLN H . 51141 4 4 . 1 . 1 5 5 GLN N N 15 122.4930 0.0000 . 1 . . . . . 5 GLN N . 51141 4 5 . 1 . 1 15 15 ALA H H 1 8.4230 0.0000 . 1 . . . . . 15 ALA H . 51141 4 6 . 1 . 1 15 15 ALA N N 15 127.2020 0.0000 . 1 . . . . . 15 ALA N . 51141 4 7 . 1 . 1 17 17 ARG H H 1 8.4760 0.0000 . 1 . . . . . 17 ARG H . 51141 4 8 . 1 . 1 17 17 ARG N N 15 121.9010 0.0000 . 1 . . . . . 17 ARG N . 51141 4 9 . 1 . 1 19 19 GLN H H 1 8.4370 0.0000 . 1 . . . . . 19 GLN H . 51141 4 10 . 1 . 1 19 19 GLN N N 15 122.0060 0.0000 . 1 . . . . . 19 GLN N . 51141 4 11 . 1 . 1 27 27 LYS H H 1 8.3130 0.0000 . 1 . . . . . 27 LYS H . 51141 4 12 . 1 . 1 27 27 LYS N N 15 122.5790 0.0000 . 1 . . . . . 27 LYS N . 51141 4 13 . 1 . 1 32 32 THR H H 1 8.1250 0.0000 . 1 . . . . . 32 THR H . 51141 4 14 . 1 . 1 32 32 THR N N 15 113.1160 0.0000 . 1 . . . . . 32 THR N . 51141 4 stop_ save_ ################################### # 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_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_5 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Name H3-145-pH6-200KCl_1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 8 '2D 1H-15N TROSY' . . . 51141 5 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 . . 51141 5 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 3 3 THR H H 1 8.3770 0.0000 . 1 . . . . . 3 THR H . 51141 5 2 . 1 . 1 3 3 THR N N 15 117.2030 0.0000 . 1 . . . . . 3 THR N . 51141 5 3 . 1 . 1 4 4 LYS H H 1 8.5320 0.0000 . 1 . . . . . 4 LYS H . 51141 5 4 . 1 . 1 4 4 LYS N N 15 124.4970 0.0000 . 1 . . . . . 4 LYS N . 51141 5 5 . 1 . 1 5 5 GLN H H 1 8.5830 0.0000 . 1 . . . . . 5 GLN H . 51141 5 6 . 1 . 1 5 5 GLN N N 15 122.5360 0.0000 . 1 . . . . . 5 GLN N . 51141 5 7 . 1 . 1 6 6 THR H H 1 8.1790 0.0000 . 1 . . . . . 6 THR H . 51141 5 8 . 1 . 1 6 6 THR N N 15 116.0260 0.0000 . 1 . . . . . 6 THR N . 51141 5 9 . 1 . 1 7 7 ALA H H 1 8.3720 0.0000 . 1 . . . . . 7 ALA H . 51141 5 10 . 1 . 1 7 7 ALA N N 15 126.8040 0.0000 . 1 . . . . . 7 ALA N . 51141 5 11 . 1 . 1 8 8 ARG H H 1 8.3140 0.0000 . 1 . . . . . 8 ARG H . 51141 5 12 . 1 . 1 8 8 ARG N N 15 120.9220 0.0000 . 1 . . . . . 8 ARG N . 51141 5 13 . 1 . 1 9 9 LYS H H 1 8.4340 0.0000 . 1 . . . . . 9 LYS H . 51141 5 14 . 1 . 1 9 9 LYS N N 15 123.2300 0.0000 . 1 . . . . . 9 LYS N . 51141 5 15 . 1 . 1 10 10 SER H H 1 8.4480 0.0000 . 1 . . . . . 10 SER H . 51141 5 16 . 1 . 1 10 10 SER N N 15 117.5990 0.0000 . 1 . . . . . 10 SER N . 51141 5 17 . 1 . 1 11 11 THR H H 1 8.2630 0.0000 . 1 . . . . . 11 THR H . 51141 5 18 . 1 . 1 11 11 THR N N 15 115.7620 0.0000 . 1 . . . . . 11 THR N . 51141 5 19 . 1 . 1 12 12 GLY H H 1 8.4480 0.0000 . 1 . . . . . 12 GLY H . 51141 5 20 . 1 . 1 12 12 GLY N N 15 111.3860 0.0000 . 1 . . . . . 12 GLY N . 51141 5 21 . 1 . 1 13 13 GLY H H 1 8.3060 0.0000 . 1 . . . . . 13 GLY H . 51141 5 22 . 1 . 1 13 13 GLY N N 15 109.2970 0.0000 . 1 . . . . . 13 GLY N . 51141 5 23 . 1 . 1 14 14 LYS H H 1 8.1800 0.0000 . 1 . . . . . 14 LYS H . 51141 5 24 . 1 . 1 14 14 LYS N N 15 121.2090 0.0000 . 1 . . . . . 14 LYS N . 51141 5 25 . 1 . 1 15 15 ALA H H 1 8.4010 0.0000 . 1 . . . . . 15 ALA H . 51141 5 26 . 1 . 1 15 15 ALA N N 15 127.2040 0.0000 . 1 . . . . . 15 ALA N . 51141 5 27 . 1 . 1 17 17 ARG H H 1 8.4530 0.0000 . 1 . . . . . 17 ARG H . 51141 5 28 . 1 . 1 17 17 ARG N N 15 121.8990 0.0000 . 1 . . . . . 17 ARG N . 51141 5 29 . 1 . 1 18 18 LYS H H 1 8.4240 0.0000 . 1 . . . . . 18 LYS H . 51141 5 30 . 1 . 1 18 18 LYS N N 15 123.1460 0.0000 . 1 . . . . . 18 LYS N . 51141 5 31 . 1 . 1 19 19 GLN H H 1 8.4320 0.0000 . 1 . . . . . 19 GLN H . 51141 5 32 . 1 . 1 19 19 GLN N N 15 122.1920 0.0000 . 1 . . . . . 19 GLN N . 51141 5 33 . 1 . 1 20 20 LEU H H 1 8.3150 0.0000 . 1 . . . . . 20 LEU H . 51141 5 34 . 1 . 1 20 20 LEU N N 15 124.1030 0.0000 . 1 . . . . . 20 LEU N . 51141 5 35 . 1 . 1 21 21 ALA H H 1 8.3690 0.0000 . 1 . . . . . 21 ALA H . 51141 5 36 . 1 . 1 21 21 ALA N N 15 125.0390 0.0000 . 1 . . . . . 21 ALA N . 51141 5 37 . 1 . 1 22 22 THR H H 1 8.0430 0.0000 . 1 . . . . . 22 THR H . 51141 5 38 . 1 . 1 22 22 THR N N 15 113.8030 0.0000 . 1 . . . . . 22 THR N . 51141 5 39 . 1 . 1 23 23 LYS H H 1 8.3040 0.0000 . 1 . . . . . 23 LYS H . 51141 5 40 . 1 . 1 23 23 LYS N N 15 123.8090 0.0000 . 1 . . . . . 23 LYS N . 51141 5 41 . 1 . 1 24 24 ALA H H 1 8.2580 0.0000 . 1 . . . . . 24 ALA H . 51141 5 42 . 1 . 1 24 24 ALA N N 15 124.9500 0.0000 . 1 . . . . . 24 ALA N . 51141 5 43 . 1 . 1 25 25 ALA H H 1 8.1830 0.0000 . 1 . . . . . 25 ALA H . 51141 5 44 . 1 . 1 25 25 ALA N N 15 123.4760 0.0000 . 1 . . . . . 25 ALA N . 51141 5 45 . 1 . 1 26 26 ARG H H 1 8.2090 0.0000 . 1 . . . . . 26 ARG H . 51141 5 46 . 1 . 1 26 26 ARG N N 15 120.4990 0.0000 . 1 . . . . . 26 ARG N . 51141 5 47 . 1 . 1 27 27 LYS H H 1 8.3220 0.0000 . 1 . . . . . 27 LYS H . 51141 5 48 . 1 . 1 27 27 LYS N N 15 122.8030 0.0000 . 1 . . . . . 27 LYS N . 51141 5 49 . 1 . 1 28 28 SER H H 1 8.2450 0.0000 . 1 . . . . . 28 SER H . 51141 5 50 . 1 . 1 28 28 SER N N 15 117.2350 0.0000 . 1 . . . . . 28 SER N . 51141 5 51 . 1 . 1 29 29 ALA H H 1 8.2740 0.0000 . 1 . . . . . 29 ALA H . 51141 5 52 . 1 . 1 29 29 ALA N N 15 127.3070 0.0000 . 1 . . . . . 29 ALA N . 51141 5 53 . 1 . 1 31 31 ALA H H 1 8.5180 0.0000 . 1 . . . . . 31 ALA H . 51141 5 54 . 1 . 1 31 31 ALA N N 15 124.8290 0.0000 . 1 . . . . . 31 ALA N . 51141 5 55 . 1 . 1 32 32 THR H H 1 8.0870 0.0000 . 1 . . . . . 32 THR H . 51141 5 56 . 1 . 1 32 32 THR N N 15 112.7520 0.0000 . 1 . . . . . 32 THR N . 51141 5 57 . 1 . 1 33 33 GLY H H 1 8.3920 0.0000 . 1 . . . . . 33 GLY H . 51141 5 58 . 1 . 1 33 33 GLY N N 15 111.3330 0.0000 . 1 . . . . . 33 GLY N . 51141 5 59 . 1 . 1 34 34 GLY H H 1 8.2430 0.0000 . 1 . . . . . 34 GLY H . 51141 5 60 . 1 . 1 34 34 GLY N N 15 109.2970 0.0000 . 1 . . . . . 34 GLY N . 51141 5 61 . 1 . 1 35 35 VAL H H 1 8.0460 0.0000 . 1 . . . . . 35 VAL H . 51141 5 62 . 1 . 1 35 35 VAL N N 15 119.9950 0.0000 . 1 . . . . . 35 VAL N . 51141 5 63 . 1 . 1 36 36 LYS H H 1 8.3840 0.0000 . 1 . . . . . 36 LYS H . 51141 5 64 . 1 . 1 36 36 LYS N N 15 126.3870 0.0000 . 1 . . . . . 36 LYS N . 51141 5 stop_ save_ ################################### # 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_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_6 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Name H3-145-pH6-200KCl_2 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 8 '2D 1H-15N TROSY' . . . 51141 6 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 . . 51141 6 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 5 5 GLN H H 1 8.5950 0.0000 . 1 . . . . . 5 GLN H . 51141 6 2 . 1 . 1 5 5 GLN N N 15 122.5920 0.0000 . 1 . . . . . 5 GLN N . 51141 6 3 . 1 . 1 17 17 ARG H H 1 8.4600 0.0000 . 1 . . . . . 17 ARG H . 51141 6 4 . 1 . 1 17 17 ARG N N 15 121.9800 0.0000 . 1 . . . . . 17 ARG N . 51141 6 5 . 1 . 1 27 27 LYS H H 1 8.3460 0.0000 . 1 . . . . . 27 LYS H . 51141 6 6 . 1 . 1 27 27 LYS N N 15 122.8410 0.0000 . 1 . . . . . 27 LYS N . 51141 6 stop_ save_ ################################### # 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_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_7 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Name H3-145-pH6-300KCl_1 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 9 '2D 1H-15N TROSY' . . . 51141 7 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 . . 51141 7 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 3 3 THR H H 1 8.3720 0.0000 . 1 . . . . . 3 THR H . 51141 7 2 . 1 . 1 3 3 THR N N 15 117.2600 0.0000 . 1 . . . . . 3 THR N . 51141 7 3 . 1 . 1 4 4 LYS H H 1 8.5260 0.0000 . 1 . . . . . 4 LYS H . 51141 7 4 . 1 . 1 4 4 LYS N N 15 124.5800 0.0000 . 1 . . . . . 4 LYS N . 51141 7 5 . 1 . 1 5 5 GLN H H 1 8.5690 0.0000 . 1 . . . . . 5 GLN H . 51141 7 6 . 1 . 1 5 5 GLN N N 15 122.5890 0.0000 . 1 . . . . . 5 GLN N . 51141 7 7 . 1 . 1 6 6 THR H H 1 8.1970 0.0000 . 1 . . . . . 6 THR H . 51141 7 8 . 1 . 1 6 6 THR N N 15 116.2140 0.0000 . 1 . . . . . 6 THR N . 51141 7 9 . 1 . 1 7 7 ALA H H 1 8.3690 0.0000 . 1 . . . . . 7 ALA H . 51141 7 10 . 1 . 1 7 7 ALA N N 15 126.9050 0.0000 . 1 . . . . . 7 ALA N . 51141 7 11 . 1 . 1 8 8 ARG H H 1 8.3220 0.0000 . 1 . . . . . 8 ARG H . 51141 7 12 . 1 . 1 8 8 ARG N N 15 121.0840 0.0000 . 1 . . . . . 8 ARG N . 51141 7 13 . 1 . 1 9 9 LYS H H 1 8.4310 0.0000 . 1 . . . . . 9 LYS H . 51141 7 14 . 1 . 1 9 9 LYS N N 15 123.3280 0.0000 . 1 . . . . . 9 LYS N . 51141 7 15 . 1 . 1 10 10 SER H H 1 8.4540 0.0000 . 1 . . . . . 10 SER H . 51141 7 16 . 1 . 1 10 10 SER N N 15 117.7130 0.0000 . 1 . . . . . 10 SER N . 51141 7 17 . 1 . 1 11 11 THR H H 1 8.2670 0.0000 . 1 . . . . . 11 THR H . 51141 7 18 . 1 . 1 11 11 THR N N 15 115.7920 0.0000 . 1 . . . . . 11 THR N . 51141 7 19 . 1 . 1 12 12 GLY H H 1 8.4460 0.0000 . 1 . . . . . 12 GLY H . 51141 7 20 . 1 . 1 12 12 GLY N N 15 111.3920 0.0000 . 1 . . . . . 12 GLY N . 51141 7 21 . 1 . 1 13 13 GLY H H 1 8.3050 0.0000 . 1 . . . . . 13 GLY H . 51141 7 22 . 1 . 1 13 13 GLY N N 15 109.3030 0.0000 . 1 . . . . . 13 GLY N . 51141 7 23 . 1 . 1 14 14 LYS H H 1 8.1830 0.0000 . 1 . . . . . 14 LYS H . 51141 7 24 . 1 . 1 14 14 LYS N N 15 121.2720 0.0000 . 1 . . . . . 14 LYS N . 51141 7 25 . 1 . 1 15 15 ALA H H 1 8.3890 0.0000 . 1 . . . . . 15 ALA H . 51141 7 26 . 1 . 1 15 15 ALA N N 15 127.1990 0.0000 . 1 . . . . . 15 ALA N . 51141 7 27 . 1 . 1 17 17 ARG H H 1 8.4460 0.0000 . 1 . . . . . 17 ARG H . 51141 7 28 . 1 . 1 17 17 ARG N N 15 121.9170 0.0000 . 1 . . . . . 17 ARG N . 51141 7 29 . 1 . 1 18 18 LYS H H 1 8.4120 0.0000 . 1 . . . . . 18 LYS H . 51141 7 30 . 1 . 1 18 18 LYS N N 15 123.1990 0.0000 . 1 . . . . . 18 LYS N . 51141 7 31 . 1 . 1 19 19 GLN H H 1 8.4320 0.0000 . 1 . . . . . 19 GLN H . 51141 7 32 . 1 . 1 19 19 GLN N N 15 122.2410 0.0000 . 1 . . . . . 19 GLN N . 51141 7 33 . 1 . 1 20 20 LEU H H 1 8.3150 0.0000 . 1 . . . . . 20 LEU H . 51141 7 34 . 1 . 1 20 20 LEU N N 15 124.2250 0.0000 . 1 . . . . . 20 LEU N . 51141 7 35 . 1 . 1 21 21 ALA H H 1 8.3690 0.0000 . 1 . . . . . 21 ALA H . 51141 7 36 . 1 . 1 21 21 ALA N N 15 125.1930 0.0000 . 1 . . . . . 21 ALA N . 51141 7 37 . 1 . 1 22 22 THR H H 1 8.0450 0.0000 . 1 . . . . . 22 THR H . 51141 7 38 . 1 . 1 22 22 THR N N 15 113.8630 0.0000 . 1 . . . . . 22 THR N . 51141 7 39 . 1 . 1 23 23 LYS H H 1 8.3100 0.0000 . 1 . . . . . 23 LYS H . 51141 7 40 . 1 . 1 23 23 LYS N N 15 123.8890 0.0000 . 1 . . . . . 23 LYS N . 51141 7 41 . 1 . 1 24 24 ALA H H 1 8.2590 0.0000 . 1 . . . . . 24 ALA H . 51141 7 42 . 1 . 1 24 24 ALA N N 15 125.0290 0.0000 . 1 . . . . . 24 ALA N . 51141 7 43 . 1 . 1 25 25 ALA H H 1 8.1920 0.0000 . 1 . . . . . 25 ALA H . 51141 7 44 . 1 . 1 25 25 ALA N N 15 123.5750 0.0000 . 1 . . . . . 25 ALA N . 51141 7 45 . 1 . 1 26 26 ARG H H 1 8.2200 0.0000 . 1 . . . . . 26 ARG H . 51141 7 46 . 1 . 1 26 26 ARG N N 15 120.5900 0.0000 . 1 . . . . . 26 ARG N . 51141 7 47 . 1 . 1 27 27 LYS H H 1 8.3510 0.0000 . 1 . . . . . 27 LYS H . 51141 7 48 . 1 . 1 27 27 LYS N N 15 122.9800 0.0000 . 1 . . . . . 27 LYS N . 51141 7 49 . 1 . 1 28 28 SER H H 1 8.2580 0.0000 . 1 . . . . . 28 SER H . 51141 7 50 . 1 . 1 28 28 SER N N 15 117.3150 0.0000 . 1 . . . . . 28 SER N . 51141 7 51 . 1 . 1 29 29 ALA H H 1 8.2830 0.0000 . 1 . . . . . 29 ALA H . 51141 7 52 . 1 . 1 29 29 ALA N N 15 127.3040 0.0000 . 1 . . . . . 29 ALA N . 51141 7 53 . 1 . 1 31 31 ALA H H 1 8.5180 0.0000 . 1 . . . . . 31 ALA H . 51141 7 54 . 1 . 1 31 31 ALA N N 15 124.8820 0.0000 . 1 . . . . . 31 ALA N . 51141 7 55 . 1 . 1 32 32 THR H H 1 8.0990 0.0000 . 1 . . . . . 32 THR H . 51141 7 56 . 1 . 1 32 32 THR N N 15 112.8490 0.0000 . 1 . . . . . 32 THR N . 51141 7 57 . 1 . 1 33 33 GLY H H 1 8.4000 0.0000 . 1 . . . . . 33 GLY H . 51141 7 58 . 1 . 1 33 33 GLY N N 15 111.3770 0.0000 . 1 . . . . . 33 GLY N . 51141 7 59 . 1 . 1 34 34 GLY H H 1 8.2580 0.0000 . 1 . . . . . 34 GLY H . 51141 7 60 . 1 . 1 34 34 GLY N N 15 109.3150 0.0000 . 1 . . . . . 34 GLY N . 51141 7 61 . 1 . 1 35 35 VAL H H 1 8.0410 0.0000 . 1 . . . . . 35 VAL H . 51141 7 62 . 1 . 1 35 35 VAL N N 15 120.0020 0.0000 . 1 . . . . . 35 VAL N . 51141 7 63 . 1 . 1 36 36 LYS H H 1 8.3960 0.0000 . 1 . . . . . 36 LYS H . 51141 7 64 . 1 . 1 36 36 LYS N N 15 126.4610 0.0000 . 1 . . . . . 36 LYS N . 51141 7 stop_ save_ ################################### # 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_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_8 _Assigned_chem_shift_list.Entry_ID 51141 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Name H3-145-pH6-300KCl_2 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_4 _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 9 '2D 1H-15N TROSY' . . . 51141 8 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 . . 51141 8 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 5 5 GLN H H 1 8.5790 0.0000 . 1 . . . . . 5 GLN H . 51141 8 2 . 1 . 1 5 5 GLN N N 15 122.6650 0.0000 . 1 . . . . . 5 GLN N . 51141 8 stop_ save_