################################### # 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_aB_ACD _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode aB_ACD _Assigned_chem_shift_list.Entry_ID 26640 _Assigned_chem_shift_list.ID 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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 6 '2D 1H-15N CP' . . . 26640 1 7 '3D hCAhNH' . . . 26640 1 8 '3D hCOhNH' . . . 26640 1 9 '2D 1H-15N CP' . . . 26640 1 10 '3D RFDR-HSQC HHN' . . . 26640 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 $TOPSPIN . . 26640 1 2 $SPARKY . . 26640 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 75 75 PHE C C 13 172.832 0.000 . . . . . . 75 F C . 26640 1 2 . 1 1 76 76 SER H H 1 8.118 0.000 . . . . . . 76 S H . 26640 1 3 . 1 1 76 76 SER CA C 13 56.290 0.000 . . . . . . 76 S CA . 26640 1 4 . 1 1 76 76 SER N N 15 117.898 0.000 . . . . . . 76 S N . 26640 1 5 . 1 1 84 84 PHE C C 13 174.415 0.000 . . . . . . 84 F C . 26640 1 6 . 1 1 84 84 PHE CA C 13 57.331 0.000 . . . . . . 84 F CA . 26640 1 7 . 1 1 85 85 SER H H 1 9.362 0.000 . . . . . . 85 S H . 26640 1 8 . 1 1 85 85 SER CA C 13 56.643 0.000 . . . . . . 85 S CA . 26640 1 9 . 1 1 85 85 SER CB C 13 62.261 0.000 . . . . . . 85 S CB . 26640 1 10 . 1 1 85 85 SER N N 15 120.771 0.000 . . . . . . 85 S N . 26640 1 11 . 1 1 86 86 PRO C C 13 178.532 0.000 . . . . . . 86 P C . 26640 1 12 . 1 1 86 86 PRO CA C 13 66.241 0.000 . . . . . . 86 P CA . 26640 1 13 . 1 1 87 87 GLU H H 1 8.398 0.000 . . . . . . 87 E H . 26640 1 14 . 1 1 87 87 GLU C C 13 177.649 0.068 . . . . . . 87 E C . 26640 1 15 . 1 1 87 87 GLU CA C 13 57.647 0.181 . . . . . . 87 E CA . 26640 1 16 . 1 1 87 87 GLU CB C 13 27.793 0.000 . . . . . . 87 E CB . 26640 1 17 . 1 1 87 87 GLU N N 15 112.661 0.000 . . . . . . 87 E N . 26640 1 18 . 1 1 88 88 GLU H H 1 7.919 0.000 . . . . . . 88 E H . 26640 1 19 . 1 1 88 88 GLU C C 13 174.732 0.000 . . . . . . 88 E C . 26640 1 20 . 1 1 88 88 GLU CA C 13 55.883 0.045 . . . . . . 88 E CA . 26640 1 21 . 1 1 88 88 GLU CB C 13 29.512 0.000 . . . . . . 88 E CB . 26640 1 22 . 1 1 88 88 GLU N N 15 121.288 0.000 . . . . . . 88 E N . 26640 1 23 . 1 1 89 89 LEU H H 1 6.973 0.000 . . . . . . 89 L H . 26640 1 24 . 1 1 89 89 LEU C C 13 175.365 0.000 . . . . . . 89 L C . 26640 1 25 . 1 1 89 89 LEU CA C 13 53.214 0.000 . . . . . . 89 L CA . 26640 1 26 . 1 1 89 89 LEU N N 15 120.587 0.000 . . . . . . 89 L N . 26640 1 27 . 1 1 90 90 LYS H H 1 8.388 0.000 . . . . . . 90 K H . 26640 1 28 . 1 1 90 90 LYS CA C 13 55.204 0.000 . . . . . . 90 K CA . 26640 1 29 . 1 1 90 90 LYS CB C 13 36.026 0.000 . . . . . . 90 K CB . 26640 1 30 . 1 1 90 90 LYS N N 15 119.397 0.000 . . . . . . 90 K N . 26640 1 31 . 1 1 91 91 VAL C C 13 174.777 0.000 . . . . . . 91 V C . 26640 1 32 . 1 1 91 91 VAL CA C 13 61.121 0.000 . . . . . . 91 V CA . 26640 1 33 . 1 1 92 92 LYS H H 1 9.062 0.000 . . . . . . 92 K H . 26640 1 34 . 1 1 92 92 LYS C C 13 174.823 0.000 . . . . . . 92 K C . 26640 1 35 . 1 1 92 92 LYS CA C 13 54.571 0.000 . . . . . . 92 K CA . 26640 1 36 . 1 1 92 92 LYS CB C 13 36.243 0.000 . . . . . . 92 K CB . 26640 1 37 . 1 1 92 92 LYS N N 15 125.358 0.000 . . . . . . 92 K N . 26640 1 38 . 1 1 93 93 VAL H H 1 9.056 0.000 . . . . . . 93 V H . 26640 1 39 . 1 1 93 93 VAL C C 13 175.501 0.000 . . . . . . 93 V C . 26640 1 40 . 1 1 93 93 VAL CA C 13 61.085 0.000 . . . . . . 93 V CA . 26640 1 41 . 1 1 93 93 VAL CB C 13 32.588 0.000 . . . . . . 93 V CB . 26640 1 42 . 1 1 93 93 VAL N N 15 125.454 0.000 . . . . . . 93 V N . 26640 1 43 . 1 1 94 94 LEU H H 1 8.778 0.000 . . . . . . 94 L H . 26640 1 44 . 1 1 94 94 LEU C C 13 176.948 0.000 . . . . . . 94 L C . 26640 1 45 . 1 1 94 94 LEU CA C 13 53.666 0.000 . . . . . . 94 L CA . 26640 1 46 . 1 1 94 94 LEU N N 15 131.050 0.000 . . . . . . 94 L N . 26640 1 47 . 1 1 95 95 GLY H H 1 8.575 0.000 . . . . . . 95 G H . 26640 1 48 . 1 1 95 95 GLY C C 13 173.013 0.000 . . . . . . 95 G C . 26640 1 49 . 1 1 95 95 GLY CA C 13 47.922 0.045 . . . . . . 95 G CA . 26640 1 50 . 1 1 95 95 GLY N N 15 115.870 0.000 . . . . . . 95 G N . 26640 1 51 . 1 1 96 96 ASP H H 1 8.105 0.000 . . . . . . 96 D H . 26640 1 52 . 1 1 96 96 ASP C C 13 174.461 0.000 . . . . . . 96 D C . 26640 1 53 . 1 1 96 96 ASP CA C 13 52.942 0.091 . . . . . . 96 D CA . 26640 1 54 . 1 1 96 96 ASP N N 15 125.301 0.000 . . . . . . 96 D N . 26640 1 55 . 1 1 97 97 VAL H H 1 7.558 0.000 . . . . . . 97 V H . 26640 1 56 . 1 1 97 97 VAL C C 13 175.546 0.000 . . . . . . 97 V C . 26640 1 57 . 1 1 97 97 VAL CA C 13 60.949 0.045 . . . . . . 97 V CA . 26640 1 58 . 1 1 97 97 VAL N N 15 118.272 0.000 . . . . . . 97 V N . 26640 1 59 . 1 1 98 98 ILE H H 1 8.966 0.000 . . . . . . 98 I H . 26640 1 60 . 1 1 98 98 ILE C C 13 175.230 0.000 . . . . . . 98 I C . 26640 1 61 . 1 1 98 98 ILE CA C 13 59.245 0.085 . . . . . . 98 I CA . 26640 1 62 . 1 1 98 98 ILE N N 15 123.553 0.000 . . . . . . 98 I N . 26640 1 63 . 1 1 99 99 GLU H H 1 9.460 0.000 . . . . . . 99 E H . 26640 1 64 . 1 1 99 99 GLU C C 13 174.777 0.000 . . . . . . 99 E C . 26640 1 65 . 1 1 99 99 GLU CA C 13 54.073 0.046 . . . . . . 99 E CA . 26640 1 66 . 1 1 99 99 GLU N N 15 126.850 0.000 . . . . . . 99 E N . 26640 1 67 . 1 1 100 100 VAL H H 1 9.539 0.000 . . . . . . 100 V H . 26640 1 68 . 1 1 100 100 VAL C C 13 173.895 0.158 . . . . . . 100 V C . 26640 1 69 . 1 1 100 100 VAL CA C 13 61.130 0.045 . . . . . . 100 V CA . 26640 1 70 . 1 1 100 100 VAL N N 15 124.201 0.000 . . . . . . 100 V N . 26640 1 71 . 1 1 101 101 HIS H H 1 9.014 0.000 . . . . . . 101 H H . 26640 1 72 . 1 1 101 101 HIS C C 13 173.873 0.000 . . . . . . 101 H C . 26640 1 73 . 1 1 101 101 HIS CA C 13 52.626 0.045 . . . . . . 101 H CA . 26640 1 74 . 1 1 101 101 HIS CB C 13 33.176 0.000 . . . . . . 101 H CB . 26640 1 75 . 1 1 101 101 HIS N N 15 128.495 0.000 . . . . . . 101 H N . 26640 1 76 . 1 1 102 102 GLY H H 1 6.728 0.000 . . . . . . 102 G H . 26640 1 77 . 1 1 102 102 GLY C C 13 171.023 0.000 . . . . . . 102 G C . 26640 1 78 . 1 1 102 102 GLY CA C 13 43.489 0.407 . . . . . . 102 G CA . 26640 1 79 . 1 1 102 102 GLY N N 15 113.031 0.000 . . . . . . 102 G N . 26640 1 80 . 1 1 103 103 LYS H H 1 8.104 0.000 . . . . . . 103 K H . 26640 1 81 . 1 1 103 103 LYS C C 13 174.868 0.000 . . . . . . 103 K C . 26640 1 82 . 1 1 103 103 LYS CA C 13 56.019 0.000 . . . . . . 103 K CA . 26640 1 83 . 1 1 103 103 LYS CB C 13 35.483 0.000 . . . . . . 103 K CB . 26640 1 84 . 1 1 103 103 LYS N N 15 124.334 0.000 . . . . . . 103 K N . 26640 1 85 . 1 1 104 104 HIS H H 1 9.356 0.000 . . . . . . 104 H H . 26640 1 86 . 1 1 104 104 HIS C C 13 175.546 0.000 . . . . . . 104 H C . 26640 1 87 . 1 1 104 104 HIS CA C 13 53.757 0.090 . . . . . . 104 H CA . 26640 1 88 . 1 1 104 104 HIS N N 15 124.548 0.000 . . . . . . 104 H N . 26640 1 89 . 1 1 105 105 GLU H H 1 8.961 0.000 . . . . . . 105 E H . 26640 1 90 . 1 1 105 105 GLU C C 13 176.270 0.000 . . . . . . 105 E C . 26640 1 91 . 1 1 105 105 GLU CA C 13 54.888 0.045 . . . . . . 105 E CA . 26640 1 92 . 1 1 105 105 GLU CB C 13 29.331 0.000 . . . . . . 105 E CB . 26640 1 93 . 1 1 105 105 GLU N N 15 122.966 0.000 . . . . . . 105 E N . 26640 1 94 . 1 1 106 106 GLU H H 1 8.626 0.000 . . . . . . 106 E H . 26640 1 95 . 1 1 106 106 GLU C C 13 175.999 0.000 . . . . . . 106 E C . 26640 1 96 . 1 1 106 106 GLU CA C 13 58.281 0.090 . . . . . . 106 E CA . 26640 1 97 . 1 1 106 106 GLU CB C 13 29.512 0.000 . . . . . . 106 E CB . 26640 1 98 . 1 1 106 106 GLU N N 15 121.316 0.000 . . . . . . 106 E N . 26640 1 99 . 1 1 107 107 ARG H H 1 8.756 0.000 . . . . . . 107 R H . 26640 1 100 . 1 1 107 107 ARG C C 13 174.687 0.000 . . . . . . 107 R C . 26640 1 101 . 1 1 107 107 ARG CA C 13 54.384 0.172 . . . . . . 107 R CA . 26640 1 102 . 1 1 107 107 ARG N N 15 124.722 0.000 . . . . . . 107 R N . 26640 1 103 . 1 1 108 108 GLN H H 1 8.574 0.000 . . . . . . 108 Q H . 26640 1 104 . 1 1 108 108 GLN HE21 H 1 7.228 0.000 . 2 . . . . 108 Q HE1 . 26640 1 105 . 1 1 108 108 GLN HE22 H 1 6.549 0.000 . 2 . . . . 108 Q HE2 . 26640 1 106 . 1 1 108 108 GLN CA C 13 55.566 0.000 . . . . . . 108 Q CA . 26640 1 107 . 1 1 108 108 GLN CB C 13 29.060 0.000 . . . . . . 108 Q CB . 26640 1 108 . 1 1 108 108 GLN CD C 13 180.726 0.022 . . . . . . 108 Q CD . 26640 1 109 . 1 1 108 108 GLN N N 15 122.471 0.000 . . . . . . 108 Q N . 26640 1 110 . 1 1 108 108 GLN NE2 N 15 111.413 0.011 . . . . . . 108 Q NE . 26640 1 111 . 1 1 109 109 ASP H H 1 8.711 0.000 . . . . . . 109 D H . 26640 1 112 . 1 1 109 109 ASP CA C 13 52.129 0.000 . . . . . . 109 D CA . 26640 1 113 . 1 1 109 109 ASP CB C 13 41.001 0.000 . . . . . . 109 D CB . 26640 1 114 . 1 1 109 109 ASP N N 15 128.314 0.000 . . . . . . 109 D N . 26640 1 115 . 1 1 111 111 HIS C C 13 175.320 0.000 . . . . . . 111 H C . 26640 1 116 . 1 1 111 111 HIS CA C 13 54.933 0.000 . . . . . . 111 H CA . 26640 1 117 . 1 1 112 112 GLY H H 1 7.324 0.000 . . . . . . 112 G H . 26640 1 118 . 1 1 112 112 GLY CA C 13 45.796 0.000 . . . . . . 112 G CA . 26640 1 119 . 1 1 112 112 GLY N N 15 108.838 0.000 . . . . . . 112 G N . 26640 1 120 . 1 1 113 113 PHE C C 13 175.094 0.000 . . . . . . 113 F C . 26640 1 121 . 1 1 114 114 ILE H H 1 9.292 0.000 . . . . . . 114 I H . 26640 1 122 . 1 1 114 114 ILE C C 13 173.149 0.000 . . . . . . 114 I C . 26640 1 123 . 1 1 114 114 ILE CA C 13 56.873 0.186 . . . . . . 114 I CA . 26640 1 124 . 1 1 114 114 ILE N N 15 120.794 0.000 . . . . . . 114 I N . 26640 1 125 . 1 1 115 115 SER H H 1 8.957 0.000 . . . . . . 115 S H . 26640 1 126 . 1 1 115 115 SER C C 13 172.877 0.000 . . . . . . 115 S C . 26640 1 127 . 1 1 115 115 SER CA C 13 57.014 0.091 . . . . . . 115 S CA . 26640 1 128 . 1 1 115 115 SER N N 15 122.119 0.000 . . . . . . 115 S N . 26640 1 129 . 1 1 116 116 ARG H H 1 6.023 0.000 . . . . . . 116 R H . 26640 1 130 . 1 1 116 116 ARG C C 13 174.732 0.181 . . . . . . 116 R C . 26640 1 131 . 1 1 116 116 ARG CA C 13 55.295 0.000 . . . . . . 116 R CA . 26640 1 132 . 1 1 116 116 ARG N N 15 115.698 0.000 . . . . . . 116 R N . 26640 1 133 . 1 1 117 117 GLU H H 1 9.074 0.000 . . . . . . 117 E H . 26640 1 134 . 1 1 117 117 GLU C C 13 174.415 0.000 . . . . . . 117 E C . 26640 1 135 . 1 1 117 117 GLU CA C 13 55.385 0.000 . . . . . . 117 E CA . 26640 1 136 . 1 1 117 117 GLU N N 15 121.167 0.000 . . . . . . 117 E N . 26640 1 137 . 1 1 118 118 PHE H H 1 9.219 0.000 . . . . . . 118 F H . 26640 1 138 . 1 1 118 118 PHE C C 13 172.335 0.000 . . . . . . 118 F C . 26640 1 139 . 1 1 118 118 PHE CA C 13 56.335 0.136 . . . . . . 118 F CA . 26640 1 140 . 1 1 118 118 PHE N N 15 121.749 0.000 . . . . . . 118 F N . 26640 1 141 . 1 1 119 119 HIS H H 1 8.300 0.000 . . . . . . 119 H H . 26640 1 142 . 1 1 119 119 HIS C C 13 173.737 0.000 . . . . . . 119 H C . 26640 1 143 . 1 1 119 119 HIS CA C 13 55.453 0.068 . . . . . . 119 H CA . 26640 1 144 . 1 1 119 119 HIS N N 15 118.388 0.000 . . . . . . 119 H N . 26640 1 145 . 1 1 120 120 ARG H H 1 9.525 0.000 . . . . . . 120 R H . 26640 1 146 . 1 1 120 120 ARG CA C 13 52.774 0.000 . . . . . . 120 R CA . 26640 1 147 . 1 1 120 120 ARG N N 15 128.902 0.000 . . . . . . 120 R N . 26640 1 148 . 1 1 121 121 LYS C C 13 175.546 0.000 . . . . . . 121 K C . 26640 1 149 . 1 1 121 121 LYS CA C 13 54.662 0.000 . . . . . . 121 K CA . 26640 1 150 . 1 1 122 122 TYR H H 1 9.236 0.000 . . . . . . 122 Y H . 26640 1 151 . 1 1 122 122 TYR CA C 13 56.652 0.000 . . . . . . 122 Y CA . 26640 1 152 . 1 1 122 122 TYR CB C 13 41.544 0.000 . . . . . . 122 Y CB . 26640 1 153 . 1 1 122 122 TYR N N 15 120.138 0.000 . . . . . . 122 Y N . 26640 1 154 . 1 1 123 123 ARG C C 13 176.270 0.000 . . . . . . 123 R C . 26640 1 155 . 1 1 123 123 ARG CA C 13 54.797 0.000 . . . . . . 123 R CA . 26640 1 156 . 1 1 124 124 ILE H H 1 8.616 0.000 . . . . . . 124 I H . 26640 1 157 . 1 1 124 124 ILE CA C 13 59.592 0.000 . . . . . . 124 I CA . 26640 1 158 . 1 1 124 124 ILE N N 15 127.895 0.000 . . . . . . 124 I N . 26640 1 159 . 1 1 125 125 PRO C C 13 176.722 0.136 . . . . . . 125 P C . 26640 1 160 . 1 1 125 125 PRO CA C 13 62.623 0.000 . . . . . . 125 P CA . 26640 1 161 . 1 1 126 126 ALA H H 1 8.276 0.000 . . . . . . 126 A H . 26640 1 162 . 1 1 126 126 ALA C C 13 177.175 0.000 . . . . . . 126 A C . 26640 1 163 . 1 1 126 126 ALA CA C 13 54.571 0.000 . . . . . . 126 A CA . 26640 1 164 . 1 1 126 126 ALA CB C 13 18.113 0.000 . . . . . . 126 A CB . 26640 1 165 . 1 1 126 126 ALA N N 15 121.197 0.000 . . . . . . 126 A N . 26640 1 166 . 1 1 127 127 ASP H H 1 8.058 0.000 . . . . . . 127 D H . 26640 1 167 . 1 1 127 127 ASP C C 13 173.918 0.000 . . . . . . 127 D C . 26640 1 168 . 1 1 127 127 ASP CA C 13 52.671 0.000 . . . . . . 127 D CA . 26640 1 169 . 1 1 127 127 ASP N N 15 113.699 0.000 . . . . . . 127 D N . 26640 1 170 . 1 1 128 128 VAL H H 1 7.326 0.000 . . . . . . 128 V H . 26640 1 171 . 1 1 128 128 VAL C C 13 174.642 0.000 . . . . . . 128 V C . 26640 1 172 . 1 1 128 128 VAL CA C 13 61.085 0.000 . . . . . . 128 V CA . 26640 1 173 . 1 1 128 128 VAL N N 15 120.515 0.000 . . . . . . 128 V N . 26640 1 174 . 1 1 129 129 ASP H H 1 8.575 0.000 . . . . . . 129 D H . 26640 1 175 . 1 1 129 129 ASP CA C 13 51.314 0.000 . . . . . . 129 D CA . 26640 1 176 . 1 1 129 129 ASP CB C 13 40.820 0.000 . . . . . . 129 D CB . 26640 1 177 . 1 1 129 129 ASP N N 15 127.725 0.000 . . . . . . 129 D N . 26640 1 178 . 1 1 130 130 PRO C C 13 178.170 0.000 . . . . . . 130 P C . 26640 1 179 . 1 1 130 130 PRO CA C 13 64.432 0.000 . . . . . . 130 P CA . 26640 1 180 . 1 1 131 131 LEU H H 1 8.234 0.000 . . . . . . 131 L H . 26640 1 181 . 1 1 131 131 LEU C C 13 178.260 0.000 . . . . . . 131 L C . 26640 1 182 . 1 1 131 131 LEU CA C 13 56.561 0.000 . . . . . . 131 L CA . 26640 1 183 . 1 1 131 131 LEU N N 15 116.006 0.000 . . . . . . 131 L N . 26640 1 184 . 1 1 132 132 THR H H 1 7.911 0.000 . . . . . . 132 T H . 26640 1 185 . 1 1 132 132 THR C C 13 174.008 0.000 . . . . . . 132 T C . 26640 1 186 . 1 1 132 132 THR CA C 13 60.940 0.181 . . . . . . 132 T CA . 26640 1 187 . 1 1 132 132 THR N N 15 107.608 0.000 . . . . . . 132 T N . 26640 1 188 . 1 1 133 133 ILE H H 1 6.574 0.000 . . . . . . 133 I H . 26640 1 189 . 1 1 133 133 ILE C C 13 176.270 0.000 . . . . . . 133 I C . 26640 1 190 . 1 1 133 133 ILE CA C 13 60.786 0.027 . . . . . . 133 I CA . 26640 1 191 . 1 1 133 133 ILE CB C 13 36.786 0.000 . . . . . . 133 I CB . 26640 1 192 . 1 1 133 133 ILE CG1 C 13 27.160 0.000 . . . . . . 133 I CG1 . 26640 1 193 . 1 1 133 133 ILE N N 15 122.303 0.000 . . . . . . 133 I N . 26640 1 194 . 1 1 134 134 THR H H 1 8.874 0.000 . . . . . . 134 T H . 26640 1 195 . 1 1 134 134 THR C C 13 173.059 0.046 . . . . . . 134 T C . 26640 1 196 . 1 1 134 134 THR CA C 13 60.044 0.226 . . . . . . 134 T CA . 26640 1 197 . 1 1 134 134 THR N N 15 118.098 0.000 . . . . . . 134 T N . 26640 1 198 . 1 1 135 135 SER H H 1 8.452 0.000 . . . . . . 135 S H . 26640 1 199 . 1 1 135 135 SER C C 13 173.104 0.000 . . . . . . 135 S C . 26640 1 200 . 1 1 135 135 SER CA C 13 57.104 0.000 . . . . . . 135 S CA . 26640 1 201 . 1 1 135 135 SER N N 15 113.038 0.000 . . . . . . 135 S N . 26640 1 202 . 1 1 136 136 SER H H 1 8.780 0.000 . . . . . . 136 S H . 26640 1 203 . 1 1 136 136 SER C C 13 171.566 0.045 . . . . . . 136 S C . 26640 1 204 . 1 1 136 136 SER CA C 13 56.969 0.045 . . . . . . 136 S CA . 26640 1 205 . 1 1 136 136 SER CB C 13 66.422 0.000 . . . . . . 136 S CB . 26640 1 206 . 1 1 136 136 SER N N 15 118.696 0.000 . . . . . . 136 S N . 26640 1 207 . 1 1 137 137 LEU H H 1 8.421 0.000 . . . . . . 137 L H . 26640 1 208 . 1 1 137 137 LEU C C 13 176.315 0.000 . . . . . . 137 L C . 26640 1 209 . 1 1 137 137 LEU CA C 13 53.124 0.000 . . . . . . 137 L CA . 26640 1 210 . 1 1 137 137 LEU CB C 13 43.263 0.000 . . . . . . 137 L CB . 26640 1 211 . 1 1 137 137 LEU N N 15 123.674 0.000 . . . . . . 137 L N . 26640 1 212 . 1 1 138 138 SER H H 1 8.747 0.000 . . . . . . 138 S H . 26640 1 213 . 1 1 138 138 SER CA C 13 57.014 0.000 . . . . . . 138 S CA . 26640 1 214 . 1 1 138 138 SER CB C 13 65.156 0.000 . . . . . . 138 S CB . 26640 1 215 . 1 1 138 138 SER N N 15 123.539 0.000 . . . . . . 138 S N . 26640 1 216 . 1 1 140 140 ASP C C 13 176.315 0.000 . . . . . . 140 D C . 26640 1 217 . 1 1 140 140 ASP CA C 13 53.214 0.000 . . . . . . 140 D CA . 26640 1 218 . 1 1 141 141 GLY H H 1 7.674 0.000 . . . . . . 141 G H . 26640 1 219 . 1 1 141 141 GLY C C 13 171.566 0.000 . . . . . . 141 G C . 26640 1 220 . 1 1 141 141 GLY CA C 13 47.243 0.000 . . . . . . 141 G CA . 26640 1 221 . 1 1 141 141 GLY N N 15 108.018 0.000 . . . . . . 141 G N . 26640 1 222 . 1 1 142 142 VAL H H 1 7.416 0.000 . . . . . . 142 V H . 26640 1 223 . 1 1 142 142 VAL C C 13 176.406 0.000 . . . . . . 142 V C . 26640 1 224 . 1 1 142 142 VAL CA C 13 61.379 0.068 . . . . . . 142 V CA . 26640 1 225 . 1 1 142 142 VAL N N 15 117.883 0.000 . . . . . . 142 V N . 26640 1 226 . 1 1 143 143 LEU H H 1 9.321 0.000 . . . . . . 143 L H . 26640 1 227 . 1 1 143 143 LEU C C 13 174.777 0.000 . . . . . . 143 L C . 26640 1 228 . 1 1 143 143 LEU CA C 13 54.277 0.158 . . . . . . 143 L CA . 26640 1 229 . 1 1 143 143 LEU N N 15 131.025 0.000 . . . . . . 143 L N . 26640 1 230 . 1 1 144 144 THR H H 1 9.030 0.000 . . . . . . 144 T H . 26640 1 231 . 1 1 144 144 THR C C 13 174.687 0.000 . . . . . . 144 T C . 26640 1 232 . 1 1 144 144 THR CA C 13 61.175 0.045 . . . . . . 144 T CA . 26640 1 233 . 1 1 144 144 THR N N 15 125.199 0.000 . . . . . . 144 T N . 26640 1 234 . 1 1 145 145 VAL H H 1 9.011 0.000 . . . . . . 145 V H . 26640 1 235 . 1 1 145 145 VAL CA C 13 61.010 0.026 . . . . . . 145 V CA . 26640 1 236 . 1 1 145 145 VAL N N 15 128.257 0.000 . . . . . . 145 V N . 26640 1 237 . 1 1 146 146 ASN H H 1 8.884 0.000 . . . . . . 146 N H . 26640 1 238 . 1 1 146 146 ASN C C 13 174.054 0.000 . . . . . . 146 N C . 26640 1 239 . 1 1 146 146 ASN CA C 13 52.248 0.196 . . . . . . 146 N CA . 26640 1 240 . 1 1 146 146 ASN N N 15 122.436 0.000 . . . . . . 146 N N . 26640 1 241 . 1 1 147 147 GLY H H 1 8.725 0.000 . . . . . . 147 G H . 26640 1 242 . 1 1 147 147 GLY CA C 13 45.434 0.000 . . . . . . 147 G CA . 26640 1 243 . 1 1 147 147 GLY N N 15 105.969 0.000 . . . . . . 147 G N . 26640 1 244 . 1 1 160 160 PRO C C 13 176.360 0.000 . . . . . . 160 P C . 26640 1 245 . 1 1 160 160 PRO CA C 13 62.984 0.000 . . . . . . 160 P CA . 26640 1 246 . 1 1 161 161 ILE H H 1 8.305 0.000 . . . . . . 161 I H . 26640 1 247 . 1 1 161 161 ILE C C 13 177.717 0.000 . . . . . . 161 I C . 26640 1 248 . 1 1 161 161 ILE CA C 13 60.904 0.000 . . . . . . 161 I CA . 26640 1 249 . 1 1 161 161 ILE N N 15 124.057 0.000 . . . . . . 161 I N . 26640 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_aB_ACD_b _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode aB_ACD_b _Assigned_chem_shift_list.Entry_ID 26640 _Assigned_chem_shift_list.ID 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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 6 '2D 1H-15N CP' . . . 26640 2 7 '3D hCAhNH' . . . 26640 2 8 '3D hCOhNH' . . . 26640 2 9 '2D 1H-15N CP' . . . 26640 2 10 '3D RFDR-HSQC HHN' . . . 26640 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 $TOPSPIN . . 26640 2 2 $SPARKY . . 26640 2 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 85 85 SER H H 1 9.270 0.000 . . . . . . 85 S H . 26640 2 2 . 1 1 85 85 SER CB C 13 62.568 0.000 . . . . . . 85 S CB . 26640 2 3 . 1 1 85 85 SER N N 15 120.352 0.000 . . . . . . 85 S N . 26640 2 4 . 1 1 88 88 GLU H H 1 7.674 0.000 . . . . . . 88 E H . 26640 2 5 . 1 1 88 88 GLU CA C 13 56.697 0.000 . . . . . . 88 E CA . 26640 2 6 . 1 1 88 88 GLU CB C 13 30.553 0.000 . . . . . . 88 E CB . 26640 2 7 . 1 1 88 88 GLU N N 15 121.169 0.000 . . . . . . 88 E N . 26640 2 8 . 1 1 93 93 VAL C C 13 174.913 0.000 . . . . . . 93 V C . 26640 2 9 . 1 1 93 93 VAL CA C 13 61.311 0.000 . . . . . . 93 V CA . 26640 2 10 . 1 1 94 94 LEU H H 1 8.581 0.000 . . . . . . 94 L H . 26640 2 11 . 1 1 94 94 LEU CA C 13 54.119 0.000 . . . . . . 94 L CA . 26640 2 12 . 1 1 94 94 LEU N N 15 129.798 0.000 . . . . . . 94 L N . 26640 2 13 . 1 1 95 95 GLY H H 1 8.617 0.000 . . . . . . 95 G H . 26640 2 14 . 1 1 95 95 GLY CA C 13 47.913 0.000 . . . . . . 95 G CA . 26640 2 15 . 1 1 95 95 GLY N N 15 116.181 0.000 . . . . . . 95 G N . 26640 2 16 . 1 1 99 99 GLU H H 1 9.553 0.000 . . . . . . 99 E H . 26640 2 17 . 1 1 99 99 GLU CA C 13 53.938 0.000 . . . . . . 99 E CA . 26640 2 18 . 1 1 99 99 GLU N N 15 127.311 0.000 . . . . . . 99 E N . 26640 2 19 . 1 1 100 100 VAL CA C 13 60.904 0.000 . . . . . . 100 V CA . 26640 2 20 . 1 1 101 101 HIS H H 1 8.870 0.000 . . . . . . 101 H H . 26640 2 21 . 1 1 101 101 HIS CA C 13 52.762 0.000 . . . . . . 101 H CA . 26640 2 22 . 1 1 101 101 HIS N N 15 127.594 0.000 . . . . . . 101 H N . 26640 2 23 . 1 1 102 102 GLY H H 1 6.985 0.000 . . . . . . 102 G H . 26640 2 24 . 1 1 102 102 GLY C C 13 170.480 0.000 . . . . . . 102 G C . 26640 2 25 . 1 1 102 102 GLY CA C 13 43.028 0.000 . . . . . . 102 G CA . 26640 2 26 . 1 1 102 102 GLY N N 15 113.110 0.000 . . . . . . 102 G N . 26640 2 27 . 1 1 103 103 LYS H H 1 7.856 0.000 . . . . . . 103 K H . 26640 2 28 . 1 1 103 103 LYS C C 13 174.687 0.000 . . . . . . 103 K C . 26640 2 29 . 1 1 103 103 LYS CA C 13 56.222 0.023 . . . . . . 103 K CA . 26640 2 30 . 1 1 103 103 LYS N N 15 124.060 0.000 . . . . . . 103 K N . 26640 2 31 . 1 1 104 104 HIS H H 1 9.346 0.000 . . . . . . 104 H H . 26640 2 32 . 1 1 104 104 HIS CA C 13 53.703 0.000 . . . . . . 104 H CA . 26640 2 33 . 1 1 104 104 HIS N N 15 123.746 0.000 . . . . . . 104 H N . 26640 2 34 . 1 1 115 115 SER C C 13 173.036 0.000 . . . . . . 115 S C . 26640 2 35 . 1 1 116 116 ARG H H 1 6.104 0.000 . . . . . . 116 R H . 26640 2 36 . 1 1 116 116 ARG C C 13 175.478 0.000 . . . . . . 116 R C . 26640 2 37 . 1 1 116 116 ARG CA C 13 56.236 0.000 . . . . . . 116 R CA . 26640 2 38 . 1 1 116 116 ARG N N 15 115.962 0.000 . . . . . . 116 R N . 26640 2 39 . 1 1 126 126 ALA C C 13 177.559 0.000 . . . . . . 126 A C . 26640 2 40 . 1 1 127 127 ASP H H 1 8.083 0.000 . . . . . . 127 D H . 26640 2 41 . 1 1 127 127 ASP N N 15 112.792 0.000 . . . . . . 127 D N . 26640 2 42 . 1 1 131 131 LEU C C 13 178.758 0.000 . . . . . . 131 L C . 26640 2 43 . 1 1 132 132 THR H H 1 7.812 0.000 . . . . . . 132 T H . 26640 2 44 . 1 1 132 132 THR C C 13 173.918 0.000 . . . . . . 132 T C . 26640 2 45 . 1 1 132 132 THR CA C 13 60.994 0.000 . . . . . . 132 T CA . 26640 2 46 . 1 1 132 132 THR N N 15 106.795 0.000 . . . . . . 132 T N . 26640 2 47 . 1 1 133 133 ILE H H 1 6.744 0.000 . . . . . . 133 I H . 26640 2 48 . 1 1 133 133 ILE CA C 13 60.632 0.000 . . . . . . 133 I CA . 26640 2 49 . 1 1 133 133 ILE N N 15 122.915 0.000 . . . . . . 133 I N . 26640 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_aB_CTD _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode aB_CTD _Assigned_chem_shift_list.Entry_ID 26640 _Assigned_chem_shift_list.ID 3 _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' . . . 26640 3 2 '3D HNCA' . . . 26640 3 3 '3D HNCO' . . . 26640 3 4 '3D HN(CO)CA' . . . 26640 3 5 '3D HN(CA)CO' . . . 26640 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 $TOPSPIN . . 26640 3 2 $SPARKY . . 26640 3 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 1 152 152 VAL CA C 13 62.265 0.000 . . . . . . 152 V CA . 26640 3 2 . 1 1 153 153 SER H H 1 8.265 0.000 . . . . . . 153 S H . 26640 3 3 . 1 1 153 153 SER C C 13 175.414 0.000 . . . . . . 153 S C . 26640 3 4 . 1 1 153 153 SER CA C 13 58.427 0.003 . . . . . . 153 S CA . 26640 3 5 . 1 1 153 153 SER N N 15 119.623 0.000 . . . . . . 153 S N . 26640 3 6 . 1 1 154 154 GLY H H 1 8.123 0.000 . . . . . . 154 G H . 26640 3 7 . 1 1 154 154 GLY C C 13 172.778 0.000 . . . . . . 154 G C . 26640 3 8 . 1 1 154 154 GLY CA C 13 44.963 0.000 . . . . . . 154 G CA . 26640 3 9 . 1 1 154 154 GLY N N 15 110.595 0.000 . . . . . . 154 G N . 26640 3 10 . 1 1 155 155 PRO C C 13 178.131 0.011 . . . . . . 155 P C . 26640 3 11 . 1 1 155 155 PRO CA C 13 63.443 0.000 . . . . . . 155 P CA . 26640 3 12 . 1 1 156 156 GLU H H 1 8.397 0.000 . . . . . . 156 E H . 26640 3 13 . 1 1 156 156 GLU C C 13 177.527 0.000 . . . . . . 156 E C . 26640 3 14 . 1 1 156 156 GLU CA C 13 56.980 0.000 . . . . . . 156 E CA . 26640 3 15 . 1 1 156 156 GLU N N 15 120.739 0.000 . . . . . . 156 E N . 26640 3 16 . 1 1 157 157 ARG H H 1 8.138 0.000 . . . . . . 157 R H . 26640 3 17 . 1 1 157 157 ARG C C 13 177.235 0.015 . . . . . . 157 R C . 26640 3 18 . 1 1 157 157 ARG CA C 13 56.138 0.014 . . . . . . 157 R CA . 26640 3 19 . 1 1 157 157 ARG N N 15 121.944 0.000 . . . . . . 157 R N . 26640 3 20 . 1 1 158 158 THR H H 1 8.031 0.000 . . . . . . 158 T H . 26640 3 21 . 1 1 158 158 THR C C 13 175.141 0.021 . . . . . . 158 T C . 26640 3 22 . 1 1 158 158 THR CA C 13 62.124 0.012 . . . . . . 158 T CA . 26640 3 23 . 1 1 158 158 THR N N 15 116.269 0.000 . . . . . . 158 T N . 26640 3 24 . 1 1 159 159 ILE H H 1 8.032 0.000 . . . . . . 159 I H . 26640 3 25 . 1 1 159 159 ILE C C 13 175.381 0.000 . . . . . . 159 I C . 26640 3 26 . 1 1 159 159 ILE CA C 13 58.825 0.000 . . . . . . 159 I CA . 26640 3 27 . 1 1 159 159 ILE N N 15 125.242 0.000 . . . . . . 159 I N . 26640 3 28 . 1 1 160 160 PRO C C 13 177.700 0.000 . . . . . . 160 P C . 26640 3 29 . 1 1 160 160 PRO CA C 13 63.252 0.000 . . . . . . 160 P CA . 26640 3 30 . 1 1 161 161 ILE H H 1 8.078 0.000 . . . . . . 161 I H . 26640 3 31 . 1 1 161 161 ILE C C 13 177.555 0.008 . . . . . . 161 I C . 26640 3 32 . 1 1 161 161 ILE CA C 13 61.387 0.032 . . . . . . 161 I CA . 26640 3 33 . 1 1 161 161 ILE N N 15 121.279 0.000 . . . . . . 161 I N . 26640 3 34 . 1 1 162 162 THR H H 1 8.030 0.000 . . . . . . 162 T H . 26640 3 35 . 1 1 162 162 THR C C 13 175.051 0.004 . . . . . . 162 T C . 26640 3 36 . 1 1 162 162 THR CA C 13 61.904 0.026 . . . . . . 162 T CA . 26640 3 37 . 1 1 162 162 THR N N 15 118.979 0.000 . . . . . . 162 T N . 26640 3 38 . 1 1 163 163 ARG H H 1 8.222 0.000 . . . . . . 163 R H . 26640 3 39 . 1 1 163 163 ARG C C 13 176.784 0.006 . . . . . . 163 R C . 26640 3 40 . 1 1 163 163 ARG CA C 13 56.137 0.053 . . . . . . 163 R CA . 26640 3 41 . 1 1 163 163 ARG N N 15 123.834 0.000 . . . . . . 163 R N . 26640 3 42 . 1 1 164 164 GLU H H 1 8.264 0.000 . . . . . . 164 E H . 26640 3 43 . 1 1 164 164 GLU C C 13 177.080 0.015 . . . . . . 164 E C . 26640 3 44 . 1 1 164 164 GLU CA C 13 56.462 0.018 . . . . . . 164 E CA . 26640 3 45 . 1 1 164 164 GLU N N 15 122.629 0.000 . . . . . . 164 E N . 26640 3 46 . 1 1 165 165 GLU H H 1 8.296 0.000 . . . . . . 165 E H . 26640 3 47 . 1 1 165 165 GLU C C 13 177.059 0.017 . . . . . . 165 E C . 26640 3 48 . 1 1 165 165 GLU CA C 13 56.398 0.046 . . . . . . 165 E CA . 26640 3 49 . 1 1 165 165 GLU N N 15 123.151 0.000 . . . . . . 165 E N . 26640 3 50 . 1 1 166 166 LYS H H 1 8.236 0.000 . . . . . . 166 K H . 26640 3 51 . 1 1 166 166 LYS C C 13 175.230 0.000 . . . . . . 166 K C . 26640 3 52 . 1 1 166 166 LYS CA C 13 54.302 0.000 . . . . . . 166 K CA . 26640 3 53 . 1 1 166 166 LYS N N 15 123.834 0.000 . . . . . . 166 K N . 26640 3 54 . 1 1 167 167 PRO C C 13 177.552 0.003 . . . . . . 167 P C . 26640 3 55 . 1 1 167 167 PRO CA C 13 63.135 0.000 . . . . . . 167 P CA . 26640 3 56 . 1 1 168 168 ALA H H 1 8.243 0.000 . . . . . . 168 A H . 26640 3 57 . 1 1 168 168 ALA C C 13 178.863 0.016 . . . . . . 168 A C . 26640 3 58 . 1 1 168 168 ALA CA C 13 52.566 0.002 . . . . . . 168 A CA . 26640 3 59 . 1 1 168 168 ALA N N 15 124.524 0.000 . . . . . . 168 A N . 26640 3 60 . 1 1 169 169 VAL H H 1 8.005 0.000 . . . . . . 169 V H . 26640 3 61 . 1 1 169 169 VAL C C 13 177.387 0.052 . . . . . . 169 V C . 26640 3 62 . 1 1 169 169 VAL CA C 13 62.397 0.018 . . . . . . 169 V CA . 26640 3 63 . 1 1 169 169 VAL N N 15 119.651 0.000 . . . . . . 169 V N . 26640 3 64 . 1 1 170 170 THR H H 1 8.022 0.000 . . . . . . 170 T H . 26640 3 65 . 1 1 170 170 THR C C 13 174.899 0.024 . . . . . . 170 T C . 26640 3 66 . 1 1 170 170 THR CA C 13 61.944 0.014 . . . . . . 170 T CA . 26640 3 67 . 1 1 170 170 THR N N 15 118.566 0.000 . . . . . . 170 T N . 26640 3 68 . 1 1 171 171 ALA H H 1 8.105 0.000 . . . . . . 171 A H . 26640 3 69 . 1 1 171 171 ALA C C 13 177.831 0.009 . . . . . . 171 A C . 26640 3 70 . 1 1 171 171 ALA CA C 13 52.274 0.008 . . . . . . 171 A CA . 26640 3 71 . 1 1 171 171 ALA N N 15 126.847 0.000 . . . . . . 171 A N . 26640 3 72 . 1 1 172 172 ALA H H 1 8.088 0.000 . . . . . . 172 A H . 26640 3 73 . 1 1 172 172 ALA C C 13 176.467 0.000 . . . . . . 172 A C . 26640 3 74 . 1 1 172 172 ALA CA C 13 50.621 0.000 . . . . . . 172 A CA . 26640 3 75 . 1 1 172 172 ALA N N 15 125.011 0.000 . . . . . . 172 A N . 26640 3 76 . 1 1 173 173 PRO C C 13 177.733 0.005 . . . . . . 173 P C . 26640 3 77 . 1 1 173 173 PRO CA C 13 63.106 0.000 . . . . . . 173 P CA . 26640 3 78 . 1 1 174 174 LYS H H 1 8.211 0.000 . . . . . . 174 K H . 26640 3 79 . 1 1 174 174 LYS C C 13 176.731 0.003 . . . . . . 174 K C . 26640 3 80 . 1 1 174 174 LYS CA C 13 56.551 0.011 . . . . . . 174 K CA . 26640 3 81 . 1 1 174 174 LYS N N 15 122.246 0.000 . . . . . . 174 K N . 26640 3 82 . 1 1 175 175 LYS H H 1 7.785 0.000 . . . . . . 175 K H . 26640 3 83 . 1 1 175 175 LYS C C 13 182.297 0.000 . . . . . . 175 K C . 26640 3 84 . 1 1 175 175 LYS CA C 13 57.925 0.000 . . . . . . 175 K CA . 26640 3 85 . 1 1 175 175 LYS N N 15 128.028 0.000 . . . . . . 175 K N . 26640 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_aB_CTD_b _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode aB_CTD_b _Assigned_chem_shift_list.Entry_ID 26640 _Assigned_chem_shift_list.ID 4 _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' . . . 26640 4 2 '3D HNCA' . . . 26640 4 3 '3D HNCO' . . . 26640 4 4 '3D HN(CO)CA' . . . 26640 4 5 '3D HN(CA)CO' . . . 26640 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 $TOPSPIN . . 26640 4 2 $SPARKY . . 26640 4 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 1 153 153 SER C C 13 175.296 0.000 . . . . . . 153 S C . 26640 4 2 . 1 1 154 154 GLY H H 1 8.064 0.000 . . . . . . 154 G H . 26640 4 3 . 1 1 154 154 GLY CA C 13 44.444 0.000 . . . . . . 154 G CA . 26640 4 4 . 1 1 154 154 GLY N N 15 110.609 0.000 . . . . . . 154 G N . 26640 4 5 . 1 1 155 155 PRO C C 13 177.579 0.000 . . . . . . 155 P C . 26640 4 6 . 1 1 155 155 PRO CA C 13 62.640 0.000 . . . . . . 155 P CA . 26640 4 7 . 1 1 156 156 GLU H H 1 8.508 0.000 . . . . . . 156 E H . 26640 4 8 . 1 1 156 156 GLU C C 13 177.334 0.004 . . . . . . 156 E C . 26640 4 9 . 1 1 156 156 GLU CA C 13 57.029 0.050 . . . . . . 156 E CA . 26640 4 10 . 1 1 156 156 GLU N N 15 121.707 0.000 . . . . . . 156 E N . 26640 4 11 . 1 1 157 157 ARG H H 1 8.349 0.000 . . . . . . 157 R H . 26640 4 12 . 1 1 157 157 ARG C C 13 177.158 0.109 . . . . . . 157 R C . 26640 4 13 . 1 1 157 157 ARG CA C 13 56.043 0.067 . . . . . . 157 R CA . 26640 4 14 . 1 1 157 157 ARG N N 15 122.626 0.000 . . . . . . 157 R N . 26640 4 15 . 1 1 158 158 THR H H 1 7.939 0.000 . . . . . . 158 T H . 26640 4 16 . 1 1 158 158 THR C C 13 173.939 0.000 . . . . . . 158 T C . 26640 4 17 . 1 1 158 158 THR CA C 13 62.215 0.022 . . . . . . 158 T CA . 26640 4 18 . 1 1 158 158 THR N N 15 116.386 0.000 . . . . . . 158 T N . 26640 4 19 . 1 1 159 159 ILE H H 1 7.717 0.000 . . . . . . 159 I H . 26640 4 20 . 1 1 159 159 ILE C C 13 175.837 0.000 . . . . . . 159 I C . 26640 4 21 . 1 1 159 159 ILE CA C 13 58.209 0.000 . . . . . . 159 I CA . 26640 4 22 . 1 1 159 159 ILE N N 15 121.440 0.000 . . . . . . 159 I N . 26640 4 23 . 1 1 160 160 PRO C C 13 177.144 0.001 . . . . . . 160 P C . 26640 4 24 . 1 1 160 160 PRO CA C 13 62.811 0.024 . . . . . . 160 P CA . 26640 4 25 . 1 1 161 161 ILE H H 1 8.280 0.000 . . . . . . 161 I H . 26640 4 26 . 1 1 161 161 ILE C C 13 177.630 0.000 . . . . . . 161 I C . 26640 4 27 . 1 1 161 161 ILE CA C 13 62.080 0.000 . . . . . . 161 I CA . 26640 4 28 . 1 1 161 161 ILE N N 15 120.823 0.000 . . . . . . 161 I N . 26640 4 29 . 1 1 165 165 GLU C C 13 176.132 0.010 . . . . . . 165 E C . 26640 4 30 . 1 1 165 165 GLU CA C 13 56.562 0.042 . . . . . . 165 E CA . 26640 4 31 . 1 1 166 166 LYS H H 1 7.970 0.000 . . . . . . 166 K H . 26640 4 32 . 1 1 166 166 LYS C C 13 175.474 0.000 . . . . . . 166 K C . 26640 4 33 . 1 1 166 166 LYS CA C 13 53.760 0.000 . . . . . . 166 K CA . 26640 4 34 . 1 1 166 166 LYS N N 15 121.997 0.000 . . . . . . 166 K N . 26640 4 35 . 1 1 167 167 PRO C C 13 176.534 0.030 . . . . . . 167 P C . 26640 4 36 . 1 1 167 167 PRO CA C 13 62.889 0.000 . . . . . . 167 P CA . 26640 4 37 . 1 1 168 168 ALA H H 1 8.288 0.000 . . . . . . 168 A H . 26640 4 38 . 1 1 168 168 ALA C C 13 178.923 0.016 . . . . . . 168 A C . 26640 4 39 . 1 1 168 168 ALA CA C 13 52.672 0.018 . . . . . . 168 A CA . 26640 4 40 . 1 1 168 168 ALA N N 15 123.676 0.000 . . . . . . 168 A N . 26640 4 41 . 1 1 169 169 VAL H H 1 8.134 0.000 . . . . . . 169 V H . 26640 4 42 . 1 1 169 169 VAL C C 13 177.363 0.028 . . . . . . 169 V C . 26640 4 43 . 1 1 169 169 VAL CA C 13 62.410 0.000 . . . . . . 169 V CA . 26640 4 44 . 1 1 169 169 VAL N N 15 120.304 0.000 . . . . . . 169 V N . 26640 4 45 . 1 1 170 170 THR H H 1 8.048 0.000 . . . . . . 170 T H . 26640 4 46 . 1 1 170 170 THR C C 13 174.251 0.014 . . . . . . 170 T C . 26640 4 47 . 1 1 170 170 THR CA C 13 61.904 0.000 . . . . . . 170 T CA . 26640 4 48 . 1 1 170 170 THR N N 15 118.640 0.000 . . . . . . 170 T N . 26640 4 49 . 1 1 171 171 ALA H H 1 8.105 0.000 . . . . . . 171 A H . 26640 4 50 . 1 1 171 171 ALA C C 13 177.103 0.008 . . . . . . 171 A C . 26640 4 51 . 1 1 171 171 ALA CA C 13 52.479 0.000 . . . . . . 171 A CA . 26640 4 52 . 1 1 171 171 ALA N N 15 126.847 0.000 . . . . . . 171 A N . 26640 4 53 . 1 1 172 172 ALA H H 1 7.852 0.000 . . . . . . 172 A H . 26640 4 54 . 1 1 172 172 ALA C C 13 176.431 0.000 . . . . . . 172 A C . 26640 4 55 . 1 1 172 172 ALA CA C 13 50.429 0.000 . . . . . . 172 A CA . 26640 4 56 . 1 1 172 172 ALA N N 15 123.016 0.000 . . . . . . 172 A N . 26640 4 57 . 1 1 175 175 LYS H H 1 7.819 0.000 . . . . . . 175 K H . 26640 4 58 . 1 1 175 175 LYS N N 15 128.492 0.000 . . . . . . 175 K N . 26640 4 stop_ save_