################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 298K' _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-1H COSY' 1 $sample_1 isotropic 25366 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25366 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25366 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 $SPARKY . . 25366 1 2 $TOPSPIN . . 25366 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 1 1 LYS HA H 1 4 0.01 . 1 . . . . 1 LYS HA . 25366 1 2 . 1 1 1 1 LYS HB2 H 1 1.87 0.01 . 2 . . . . 1 LYS HB2 . 25366 1 3 . 1 1 1 1 LYS HB3 H 1 1.87 0.01 . 2 . . . . 1 LYS HB3 . 25366 1 4 . 1 1 1 1 LYS HD2 H 1 1.68 0.01 . 2 . . . . 1 LYS HD2 . 25366 1 5 . 1 1 1 1 LYS HD3 H 1 1.68 0.01 . 2 . . . . 1 LYS HD3 . 25366 1 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 1 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 1 8 . 1 1 1 1 LYS HG2 H 1 1.43 0.01 . 2 . . . . 1 LYS HG2 . 25366 1 9 . 1 1 1 1 LYS HG3 H 1 1.43 0.01 . 2 . . . . 1 LYS HG3 . 25366 1 10 . 1 1 1 1 LYS CA C 13 55.4 0.1 . 1 . . . . 1 LYS CA . 25366 1 11 . 1 1 1 1 LYS CD C 13 28.8 0.1 . 1 . . . . 1 LYS CD . 25366 1 12 . 1 1 1 1 LYS CE C 13 41.5 0.1 . 1 . . . . 1 LYS CE . 25366 1 13 . 1 1 2 2 ARG H H 1 8.87 0.01 . 1 . . . . 2 ARG H . 25366 1 14 . 1 1 2 2 ARG HA H 1 4.31 0.01 . 1 . . . . 2 ARG HA . 25366 1 15 . 1 1 2 2 ARG HB2 H 1 1.68 0.01 . 2 . . . . 2 ARG HB2 . 25366 1 16 . 1 1 2 2 ARG HB3 H 1 1.68 0.01 . 2 . . . . 2 ARG HB3 . 25366 1 17 . 1 1 2 2 ARG HD2 H 1 3.11 0.01 . 2 . . . . 2 ARG HD2 . 25366 1 18 . 1 1 2 2 ARG HD3 H 1 3.11 0.01 . 2 . . . . 2 ARG HD3 . 25366 1 19 . 1 1 2 2 ARG HE H 1 7.34 0.01 . 1 . . . . 2 ARG HE . 25366 1 20 . 1 1 2 2 ARG HG2 H 1 1.47 0.01 . 2 . . . . 2 ARG HG2 . 25366 1 21 . 1 1 2 2 ARG HG3 H 1 1.56 0.01 . 2 . . . . 2 ARG HG3 . 25366 1 22 . 1 1 2 2 ARG CB C 13 30.5 0.1 . 1 . . . . 2 ARG CB . 25366 1 23 . 1 1 2 2 ARG CD C 13 43 0.1 . 1 . . . . 2 ARG CD . 25366 1 24 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 1 25 . 1 1 3 3 PHE H H 1 8.59 0.01 . 1 . . . . 3 PHE H . 25366 1 26 . 1 1 3 3 PHE HA H 1 4.52 0.01 . 1 . . . . 3 PHE HA . 25366 1 27 . 1 1 3 3 PHE HB2 H 1 3.13 0.01 . 2 . . . . 3 PHE HB2 . 25366 1 28 . 1 1 3 3 PHE HB3 H 1 3.13 0.01 . 2 . . . . 3 PHE HB3 . 25366 1 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 1 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 1 31 . 1 1 3 3 PHE CB C 13 38.8 0.1 . 1 . . . . 3 PHE CB . 25366 1 32 . 1 1 4 4 LYS H H 1 8.25 0.01 . 1 . . . . 4 LYS H . 25366 1 33 . 1 1 4 4 LYS HA H 1 4.09 0.01 . 1 . . . . 4 LYS HA . 25366 1 34 . 1 1 4 4 LYS HB2 H 1 1.79 0.01 . 2 . . . . 4 LYS HB2 . 25366 1 35 . 1 1 4 4 LYS HB3 H 1 1.79 0.01 . 2 . . . . 4 LYS HB3 . 25366 1 36 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 1 37 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 1 38 . 1 1 4 4 LYS HE2 H 1 2.93 0.01 . 2 . . . . 4 LYS HE2 . 25366 1 39 . 1 1 4 4 LYS HE3 H 1 2.93 0.01 . 2 . . . . 4 LYS HE3 . 25366 1 40 . 1 1 4 4 LYS HG2 H 1 1.39 0.01 . 2 . . . . 4 LYS HG2 . 25366 1 41 . 1 1 4 4 LYS HG3 H 1 1.45 0.01 . 2 . . . . 4 LYS HG3 . 25366 1 42 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 1 43 . 1 1 4 4 LYS CE C 13 41.5 0.1 . 1 . . . . 4 LYS CE . 25366 1 44 . 1 1 4 4 LYS CG C 13 23.8 0.1 . 1 . . . . 4 LYS CG . 25366 1 45 . 1 1 5 5 LYS H H 1 8.23 0.01 . 1 . . . . 5 LYS H . 25366 1 46 . 1 1 5 5 LYS HA H 1 4.09 0.01 . 1 . . . . 5 LYS HA . 25366 1 47 . 1 1 5 5 LYS HB2 H 1 1.75 0.01 . 2 . . . . 5 LYS HB2 . 25366 1 48 . 1 1 5 5 LYS HB3 H 1 1.75 0.01 . 2 . . . . 5 LYS HB3 . 25366 1 49 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 2 . . . . 5 LYS HD2 . 25366 1 50 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 2 . . . . 5 LYS HD3 . 25366 1 51 . 1 1 5 5 LYS HE2 H 1 2.94 0.01 . 2 . . . . 5 LYS HE2 . 25366 1 52 . 1 1 5 5 LYS HE3 H 1 2.94 0.01 . 2 . . . . 5 LYS HE3 . 25366 1 53 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 1 54 . 1 1 5 5 LYS HG3 H 1 1.36 0.01 . 2 . . . . 5 LYS HG3 . 25366 1 55 . 1 1 5 5 LYS CD C 13 28.8 0.1 . 1 . . . . 5 LYS CD . 25366 1 56 . 1 1 5 5 LYS CE C 13 41.6 0.1 . 1 . . . . 5 LYS CE . 25366 1 57 . 1 1 5 5 LYS CG C 13 24.5 0.1 . 1 . . . . 5 LYS CG . 25366 1 58 . 1 1 6 6 PHE H H 1 8.11 0.01 . 1 . . . . 6 PHE H . 25366 1 59 . 1 1 6 6 PHE HA H 1 4.43 0.01 . 1 . . . . 6 PHE HA . 25366 1 60 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 1 61 . 1 1 6 6 PHE HB3 H 1 3.1 0.01 . 2 . . . . 6 PHE HB3 . 25366 1 62 . 1 1 6 6 PHE HD1 H 1 7.12 0.01 . 3 . . . . 6 PHE HD1 . 25366 1 63 . 1 1 6 6 PHE HD2 H 1 7.12 0.01 . 3 . . . . 6 PHE HD2 . 25366 1 64 . 1 1 6 6 PHE HE1 H 1 7.24 0.01 . 3 . . . . 6 PHE HE1 . 25366 1 65 . 1 1 6 6 PHE HE2 H 1 7.24 0.01 . 3 . . . . 6 PHE HE2 . 25366 1 66 . 1 1 6 6 PHE HZ H 1 7.2 0.01 . 1 . . . . 6 PHE HZ . 25366 1 67 . 1 1 6 6 PHE CB C 13 38.9 0.1 . 1 . . . . 6 PHE CB . 25366 1 68 . 1 1 7 7 PHE H H 1 8.34 0.01 . 1 . . . . 7 PHE H . 25366 1 69 . 1 1 7 7 PHE HA H 1 4.31 0.01 . 1 . . . . 7 PHE HA . 25366 1 70 . 1 1 7 7 PHE HB2 H 1 3.02 0.01 . 2 . . . . 7 PHE HB2 . 25366 1 71 . 1 1 7 7 PHE HB3 H 1 3.12 0.01 . 2 . . . . 7 PHE HB3 . 25366 1 72 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 1 73 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 1 74 . 1 1 7 7 PHE HE1 H 1 7.32 0.01 . 3 . . . . 7 PHE HE1 . 25366 1 75 . 1 1 7 7 PHE HE2 H 1 7.32 0.01 . 3 . . . . 7 PHE HE2 . 25366 1 76 . 1 1 7 7 PHE CB C 13 39.1 0.1 . 1 . . . . 7 PHE CB . 25366 1 77 . 1 1 8 8 LYS H H 1 8.12 0.01 . 1 . . . . 8 LYS H . 25366 1 78 . 1 1 8 8 LYS HA H 1 4.02 0.01 . 1 . . . . 8 LYS HA . 25366 1 79 . 1 1 8 8 LYS HB2 H 1 1.81 0.01 . 2 . . . . 8 LYS HB2 . 25366 1 80 . 1 1 8 8 LYS HB3 H 1 1.81 0.01 . 2 . . . . 8 LYS HB3 . 25366 1 81 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 1 82 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 1 83 . 1 1 8 8 LYS HG2 H 1 1.4 0.01 . 2 . . . . 8 LYS HG2 . 25366 1 84 . 1 1 8 8 LYS HG3 H 1 1.54 0.01 . 2 . . . . 8 LYS HG3 . 25366 1 85 . 1 1 8 8 LYS CG C 13 24.6 0.1 . 1 . . . . 8 LYS CG . 25366 1 86 . 1 1 9 9 LYS H H 1 7.98 0.01 . 1 . . . . 9 LYS H . 25366 1 87 . 1 1 9 9 LYS HA H 1 4.18 0.01 . 1 . . . . 9 LYS HA . 25366 1 88 . 1 1 9 9 LYS HB2 H 1 1.85 0.01 . 2 . . . . 9 LYS HB2 . 25366 1 89 . 1 1 9 9 LYS HB3 H 1 1.85 0.01 . 2 . . . . 9 LYS HB3 . 25366 1 90 . 1 1 9 9 LYS HD2 H 1 1.69 0.01 . 2 . . . . 9 LYS HD2 . 25366 1 91 . 1 1 9 9 LYS HD3 H 1 1.69 0.01 . 2 . . . . 9 LYS HD3 . 25366 1 92 . 1 1 9 9 LYS HG2 H 1 1.4 0.01 . 2 . . . . 9 LYS HG2 . 25366 1 93 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 1 94 . 1 1 10 10 VAL H H 1 8.14 0.01 . 1 . . . . 10 VAL H . 25366 1 95 . 1 1 10 10 VAL HA H 1 3.8 0.01 . 1 . . . . 10 VAL HA . 25366 1 96 . 1 1 10 10 VAL HB H 1 2.01 0.01 . 1 . . . . 10 VAL HB . 25366 1 97 . 1 1 10 10 VAL HG11 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 98 . 1 1 10 10 VAL HG12 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 99 . 1 1 10 10 VAL HG13 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 1 100 . 1 1 10 10 VAL HG21 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 101 . 1 1 10 10 VAL HG22 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 102 . 1 1 10 10 VAL HG23 H 1 0.79 0.01 . 2 . . . . 10 VAL HG2 . 25366 1 103 . 1 1 10 10 VAL CB C 13 31.9 0.1 . 1 . . . . 10 VAL CB . 25366 1 104 . 1 1 10 10 VAL CG1 C 13 21 0.1 . 1 . . . . 10 VAL CG1 . 25366 1 105 . 1 1 10 10 VAL CG2 C 13 21.1 0.1 . 1 . . . . 10 VAL CG2 . 25366 1 106 . 1 1 11 11 LYS H H 1 8.31 0.01 . 1 . . . . 11 LYS H . 25366 1 107 . 1 1 11 11 LYS HA H 1 4.04 0.01 . 1 . . . . 11 LYS HA . 25366 1 108 . 1 1 11 11 LYS HB2 H 1 1.79 0.01 . 2 . . . . 11 LYS HB2 . 25366 1 109 . 1 1 11 11 LYS HB3 H 1 1.69 0.01 . 2 . . . . 11 LYS HB3 . 25366 1 110 . 1 1 11 11 LYS HD2 H 1 1.66 0.01 . 2 . . . . 11 LYS HD2 . 25366 1 111 . 1 1 11 11 LYS HD3 H 1 1.66 0.01 . 2 . . . . 11 LYS HD3 . 25366 1 112 . 1 1 11 11 LYS HE2 H 1 2.92 0.01 . 2 . . . . 11 LYS HE2 . 25366 1 113 . 1 1 11 11 LYS HE3 H 1 2.92 0.01 . 2 . . . . 11 LYS HE3 . 25366 1 114 . 1 1 11 11 LYS HG2 H 1 1.37 0.01 . 2 . . . . 11 LYS HG2 . 25366 1 115 . 1 1 11 11 LYS HG3 H 1 1.37 0.01 . 2 . . . . 11 LYS HG3 . 25366 1 116 . 1 1 11 11 LYS CB C 13 32.3 0.1 . 1 . . . . 11 LYS CB . 25366 1 117 . 1 1 11 11 LYS CD C 13 28.8 0.1 . 1 . . . . 11 LYS CD . 25366 1 118 . 1 1 11 11 LYS CE C 13 41.5 0.1 . 1 . . . . 11 LYS CE . 25366 1 119 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 1 120 . 1 1 12 12 LYS H H 1 8.08 0.01 . 1 . . . . 12 LYS H . 25366 1 121 . 1 1 12 12 LYS HA H 1 4.2 0.01 . 1 . . . . 12 LYS HA . 25366 1 122 . 1 1 12 12 LYS HB2 H 1 1.85 0.01 . 2 . . . . 12 LYS HB2 . 25366 1 123 . 1 1 12 12 LYS HB3 H 1 1.85 0.01 . 2 . . . . 12 LYS HB3 . 25366 1 124 . 1 1 12 12 LYS HD2 H 1 1.68 0.01 . 2 . . . . 12 LYS HD2 . 25366 1 125 . 1 1 12 12 LYS HD3 H 1 1.68 0.01 . 2 . . . . 12 LYS HD3 . 25366 1 126 . 1 1 12 12 LYS HE2 H 1 2.96 0.01 . 2 . . . . 12 LYS HE2 . 25366 1 127 . 1 1 12 12 LYS HE3 H 1 2.96 0.01 . 2 . . . . 12 LYS HE3 . 25366 1 128 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 1 129 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 1 130 . 1 1 12 12 LYS CD C 13 28.6 0.1 . 1 . . . . 12 LYS CD . 25366 1 131 . 1 1 12 12 LYS CE C 13 41.4 0.1 . 1 . . . . 12 LYS CE . 25366 1 132 . 1 1 12 12 LYS CG C 13 24.4 0.1 . 1 . . . . 12 LYS CG . 25366 1 133 . 1 1 13 13 SER H H 1 8.14 0.01 . 1 . . . . 13 SER H . 25366 1 134 . 1 1 13 13 SER HA H 1 4.4 0.01 . 1 . . . . 13 SER HA . 25366 1 135 . 1 1 13 13 SER HB2 H 1 3.88 0.01 . 2 . . . . 13 SER HB2 . 25366 1 136 . 1 1 13 13 SER HB3 H 1 3.88 0.01 . 2 . . . . 13 SER HB3 . 25366 1 137 . 1 1 13 13 SER CB C 13 63.4 0.1 . 1 . . . . 13 SER CB . 25366 1 138 . 1 1 14 14 VAL H H 1 7.96 0.01 . 1 . . . . 14 VAL H . 25366 1 139 . 1 1 14 14 VAL HA H 1 4.1 0.01 . 1 . . . . 14 VAL HA . 25366 1 140 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 1 141 . 1 1 14 14 VAL HG11 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 142 . 1 1 14 14 VAL HG12 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 143 . 1 1 14 14 VAL HG13 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 1 144 . 1 1 14 14 VAL HG21 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 145 . 1 1 14 14 VAL HG22 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 146 . 1 1 14 14 VAL HG23 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 1 147 . 1 1 14 14 VAL CA C 13 61.9 0.1 . 1 . . . . 14 VAL CA . 25366 1 148 . 1 1 14 14 VAL CB C 13 32 0.1 . 1 . . . . 14 VAL CB . 25366 1 149 . 1 1 14 14 VAL CG1 C 13 20 0.1 . 1 . . . . 14 VAL CG1 . 25366 1 150 . 1 1 14 14 VAL CG2 C 13 20.9 0.1 . 1 . . . . 14 VAL CG2 . 25366 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_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in D2O at 298K' _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-1H COSY' 2 $sample_2 isotropic 25366 2 8 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 25366 2 9 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25366 2 10 '2D 1H-13C HSQC aliphatic' 2 $sample_2 isotropic 25366 2 11 '2D 1H-13C HSQC aromatic' 2 $sample_2 isotropic 25366 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 $SPARKY . . 25366 2 2 $TOPSPIN . . 25366 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 1 1 LYS HA H 1 4.01 0.01 . 1 . . . . 1 LYS HA . 25366 2 2 . 1 1 1 1 LYS HB2 H 1 1.9 0.01 . 2 . . . . 1 LYS HB2 . 25366 2 3 . 1 1 1 1 LYS HB3 H 1 1.9 0.01 . 2 . . . . 1 LYS HB3 . 25366 2 4 . 1 1 1 1 LYS HD2 H 1 1.65 0.01 . 2 . . . . 1 LYS HD2 . 25366 2 5 . 1 1 1 1 LYS HD3 H 1 1.65 0.01 . 2 . . . . 1 LYS HD3 . 25366 2 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 2 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 2 8 . 1 1 1 1 LYS HG2 H 1 1.46 0.01 . 2 . . . . 1 LYS HG2 . 25366 2 9 . 1 1 1 1 LYS HG3 H 1 1.46 0.01 . 2 . . . . 1 LYS HG3 . 25366 2 10 . 1 1 1 1 LYS CA C 13 55.3 0.1 . 1 . . . . 1 LYS CA . 25366 2 11 . 1 1 1 1 LYS CB C 13 32.5 0.1 . 1 . . . . 1 LYS CB . 25366 2 12 . 1 1 1 1 LYS CD C 13 28.7 0.1 . 1 . . . . 1 LYS CD . 25366 2 13 . 1 1 1 1 LYS CE C 13 41.3 0.1 . 1 . . . . 1 LYS CE . 25366 2 14 . 1 1 1 1 LYS CG C 13 23.9 0.1 . 1 . . . . 1 LYS CG . 25366 2 15 . 1 1 2 2 ARG HA H 1 4.3 0.01 . 1 . . . . 2 ARG HA . 25366 2 16 . 1 1 2 2 ARG HB2 H 1 1.66 0.01 . 2 . . . . 2 ARG HB2 . 25366 2 17 . 1 1 2 2 ARG HB3 H 1 1.66 0.01 . 2 . . . . 2 ARG HB3 . 25366 2 18 . 1 1 2 2 ARG HD2 H 1 3.09 0.01 . 2 . . . . 2 ARG HD2 . 25366 2 19 . 1 1 2 2 ARG HD3 H 1 3.09 0.01 . 2 . . . . 2 ARG HD3 . 25366 2 20 . 1 1 2 2 ARG HG2 H 1 1.46 0.01 . 2 . . . . 2 ARG HG2 . 25366 2 21 . 1 1 2 2 ARG HG3 H 1 1.54 0.01 . 2 . . . . 2 ARG HG3 . 25366 2 22 . 1 1 2 2 ARG CA C 13 56.3 0.1 . 1 . . . . 2 ARG CA . 25366 2 23 . 1 1 2 2 ARG CB C 13 30.4 0.1 . 1 . . . . 2 ARG CB . 25366 2 24 . 1 1 2 2 ARG CD C 13 42.9 0.1 . 1 . . . . 2 ARG CD . 25366 2 25 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 2 26 . 1 1 3 3 PHE HA H 1 4.5 0.01 . 1 . . . . 3 PHE HA . 25366 2 27 . 1 1 3 3 PHE HB2 H 1 3.15 0.01 . 2 . . . . 3 PHE HB2 . 25366 2 28 . 1 1 3 3 PHE HB3 H 1 3.15 0.01 . 2 . . . . 3 PHE HB3 . 25366 2 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 2 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 2 31 . 1 1 3 3 PHE HE1 H 1 7.27 0.01 . 3 . . . . 3 PHE HE1 . 25366 2 32 . 1 1 3 3 PHE HE2 H 1 7.27 0.01 . 3 . . . . 3 PHE HE2 . 25366 2 33 . 1 1 3 3 PHE CA C 13 58.8 0.1 . 1 . . . . 3 PHE CA . 25366 2 34 . 1 1 3 3 PHE CB C 13 38.5 0.1 . 1 . . . . 3 PHE CB . 25366 2 35 . 1 1 3 3 PHE CD1 C 13 131.9 0.1 . 1 . . . . 3 PHE CD1 . 25366 2 36 . 1 1 3 3 PHE CE1 C 13 131.4 0.1 . 1 . . . . 3 PHE CE1 . 25366 2 37 . 1 1 4 4 LYS HA H 1 4.06 0.01 . 1 . . . . 4 LYS HA . 25366 2 38 . 1 1 4 4 LYS HB2 H 1 1.82 0.01 . 2 . . . . 4 LYS HB2 . 25366 2 39 . 1 1 4 4 LYS HB3 H 1 1.82 0.01 . 2 . . . . 4 LYS HB3 . 25366 2 40 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 2 41 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 2 42 . 1 1 4 4 LYS HG2 H 1 1.38 0.01 . 2 . . . . 4 LYS HG2 . 25366 2 43 . 1 1 4 4 LYS HG3 H 1 1.48 0.01 . 2 . . . . 4 LYS HG3 . 25366 2 44 . 1 1 4 4 LYS CA C 13 57.8 0.1 . 1 . . . . 4 LYS CA . 25366 2 45 . 1 1 4 4 LYS CB C 13 32.5 0.1 . 1 . . . . 4 LYS CB . 25366 2 46 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 2 47 . 1 1 4 4 LYS CG C 13 24.8 0.1 . 1 . . . . 4 LYS CG . 25366 2 48 . 1 1 5 5 LYS HA H 1 4.08 0.01 . 1 . . . . 5 LYS HA . 25366 2 49 . 1 1 5 5 LYS HB2 H 1 1.78 0.01 . 2 . . . . 5 LYS HB2 . 25366 2 50 . 1 1 5 5 LYS HB3 H 1 1.78 0.01 . 2 . . . . 5 LYS HB3 . 25366 2 51 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 2 . . . . 5 LYS HD2 . 25366 2 52 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 2 . . . . 5 LYS HD3 . 25366 2 53 . 1 1 5 5 LYS HE2 H 1 2.93 0.01 . 2 . . . . 5 LYS HE2 . 25366 2 54 . 1 1 5 5 LYS HE3 H 1 2.93 0.01 . 2 . . . . 5 LYS HE3 . 25366 2 55 . 1 1 5 5 LYS HG2 H 1 1.29 0.01 . 2 . . . . 5 LYS HG2 . 25366 2 56 . 1 1 5 5 LYS HG3 H 1 1.37 0.01 . 2 . . . . 5 LYS HG3 . 25366 2 57 . 1 1 5 5 LYS CA C 13 57.7 0.1 . 1 . . . . 5 LYS CA . 25366 2 58 . 1 1 5 5 LYS CB C 13 32 0.1 . 1 . . . . 5 LYS CB . 25366 2 59 . 1 1 5 5 LYS CG C 13 24.6 0.1 . 1 . . . . 5 LYS CG . 25366 2 60 . 1 1 6 6 PHE HA H 1 4.4 0.01 . 1 . . . . 6 PHE HA . 25366 2 61 . 1 1 6 6 PHE HB2 H 1 3.04 0.01 . 2 . . . . 6 PHE HB2 . 25366 2 62 . 1 1 6 6 PHE HB3 H 1 3.15 0.01 . 2 . . . . 6 PHE HB3 . 25366 2 63 . 1 1 6 6 PHE HD1 H 1 7.1 0.01 . 3 . . . . 6 PHE HD1 . 25366 2 64 . 1 1 6 6 PHE HD2 H 1 7.1 0.01 . 3 . . . . 6 PHE HD2 . 25366 2 65 . 1 1 6 6 PHE HE1 H 1 7.22 0.01 . 3 . . . . 6 PHE HE1 . 25366 2 66 . 1 1 6 6 PHE HE2 H 1 7.22 0.01 . 3 . . . . 6 PHE HE2 . 25366 2 67 . 1 1 6 6 PHE HZ H 1 7.18 0.01 . 1 . . . . 6 PHE HZ . 25366 2 68 . 1 1 6 6 PHE CA C 13 59.1 0.1 . 1 . . . . 6 PHE CA . 25366 2 69 . 1 1 6 6 PHE CB C 13 38.7 0.1 . 1 . . . . 6 PHE CB . 25366 2 70 . 1 1 6 6 PHE CD1 C 13 131.9 0.1 . 1 . . . . 6 PHE CD1 . 25366 2 71 . 1 1 6 6 PHE CE1 C 13 131.4 0.1 . 1 . . . . 6 PHE CE1 . 25366 2 72 . 1 1 6 6 PHE CZ C 13 129.7 0.1 . 1 . . . . 6 PHE CZ . 25366 2 73 . 1 1 7 7 PHE HA H 1 4.26 0.01 . 1 . . . . 7 PHE HA . 25366 2 74 . 1 1 7 7 PHE HB2 H 1 3.05 0.01 . 2 . . . . 7 PHE HB2 . 25366 2 75 . 1 1 7 7 PHE HB3 H 1 3.15 0.01 . 2 . . . . 7 PHE HB3 . 25366 2 76 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 2 77 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 2 78 . 1 1 7 7 PHE HE1 H 1 7.32 0.01 . 3 . . . . 7 PHE HE1 . 25366 2 79 . 1 1 7 7 PHE HE2 H 1 7.32 0.01 . 3 . . . . 7 PHE HE2 . 25366 2 80 . 1 1 7 7 PHE HZ H 1 7.26 0.01 . 1 . . . . 7 PHE HZ . 25366 2 81 . 1 1 7 7 PHE CA C 13 59.1 0.1 . 1 . . . . 7 PHE CA . 25366 2 82 . 1 1 7 7 PHE CB C 13 38.8 0.1 . 1 . . . . 7 PHE CB . 25366 2 83 . 1 1 7 7 PHE CD1 C 13 132 0.1 . 1 . . . . 7 PHE CD1 . 25366 2 84 . 1 1 7 7 PHE CE1 C 13 131.4 0.1 . 1 . . . . 7 PHE CE1 . 25366 2 85 . 1 1 7 7 PHE CZ C 13 129.8 0.1 . 1 . . . . 7 PHE CZ . 25366 2 86 . 1 1 8 8 LYS HA H 1 3.99 0.01 . 1 . . . . 8 LYS HA . 25366 2 87 . 1 1 8 8 LYS HB2 H 1 1.84 0.01 . 2 . . . . 8 LYS HB2 . 25366 2 88 . 1 1 8 8 LYS HB3 H 1 1.84 0.01 . 2 . . . . 8 LYS HB3 . 25366 2 89 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 2 90 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 2 91 . 1 1 8 8 LYS HG2 H 1 1.43 0.01 . 2 . . . . 8 LYS HG2 . 25366 2 92 . 1 1 8 8 LYS HG3 H 1 1.58 0.01 . 2 . . . . 8 LYS HG3 . 25366 2 93 . 1 1 8 8 LYS CA C 13 57.9 0.1 . 1 . . . . 8 LYS CA . 25366 2 94 . 1 1 8 8 LYS CB C 13 32.2 0.1 . 1 . . . . 8 LYS CB . 25366 2 95 . 1 1 8 8 LYS CG C 13 24.8 0.1 . 1 . . . . 8 LYS CG . 25366 2 96 . 1 1 9 9 LYS HA H 1 4.16 0.01 . 1 . . . . 9 LYS HA . 25366 2 97 . 1 1 9 9 LYS HB2 H 1 1.87 0.01 . 2 . . . . 9 LYS HB2 . 25366 2 98 . 1 1 9 9 LYS HB3 H 1 1.87 0.01 . 2 . . . . 9 LYS HB3 . 25366 2 99 . 1 1 9 9 LYS HD2 H 1 1.7 0.01 . 2 . . . . 9 LYS HD2 . 25366 2 100 . 1 1 9 9 LYS HD3 H 1 1.7 0.01 . 2 . . . . 9 LYS HD3 . 25366 2 101 . 1 1 9 9 LYS HE2 H 1 2.94 0.01 . 2 . . . . 9 LYS HE2 . 25366 2 102 . 1 1 9 9 LYS HE3 H 1 2.94 0.01 . 2 . . . . 9 LYS HE3 . 25366 2 103 . 1 1 9 9 LYS HG2 H 1 1.4 0.01 . 2 . . . . 9 LYS HG2 . 25366 2 104 . 1 1 9 9 LYS HG3 H 1 1.49 0.01 . 2 . . . . 9 LYS HG3 . 25366 2 105 . 1 1 9 9 LYS CA C 13 57.3 0.1 . 1 . . . . 9 LYS CA . 25366 2 106 . 1 1 9 9 LYS CB C 13 32 0.1 . 1 . . . . 9 LYS CB . 25366 2 107 . 1 1 9 9 LYS CG C 13 24.6 0.1 . 1 . . . . 9 LYS CG . 25366 2 108 . 1 1 10 10 VAL HA H 1 3.73 0.01 . 1 . . . . 10 VAL HA . 25366 2 109 . 1 1 10 10 VAL HB H 1 2.01 0.01 . 1 . . . . 10 VAL HB . 25366 2 110 . 1 1 10 10 VAL HG11 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 111 . 1 1 10 10 VAL HG12 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 112 . 1 1 10 10 VAL HG13 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 2 113 . 1 1 10 10 VAL HG21 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 114 . 1 1 10 10 VAL HG22 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 115 . 1 1 10 10 VAL HG23 H 1 0.76 0.01 . 2 . . . . 10 VAL HG2 . 25366 2 116 . 1 1 10 10 VAL CB C 13 31.6 0.1 . 1 . . . . 10 VAL CB . 25366 2 117 . 1 1 10 10 VAL CG1 C 13 21.1 0.1 . 1 . . . . 10 VAL CG1 . 25366 2 118 . 1 1 10 10 VAL CG2 C 13 21.4 0.1 . 1 . . . . 10 VAL CG2 . 25366 2 119 . 1 1 11 11 LYS HA H 1 3.98 0.01 . 1 . . . . 11 LYS HA . 25366 2 120 . 1 1 11 11 LYS HB2 H 1 1.79 0.01 . 2 . . . . 11 LYS HB2 . 25366 2 121 . 1 1 11 11 LYS HB3 H 1 1.67 0.01 . 2 . . . . 11 LYS HB3 . 25366 2 122 . 1 1 11 11 LYS HE2 H 1 2.91 0.01 . 2 . . . . 11 LYS HE2 . 25366 2 123 . 1 1 11 11 LYS HE3 H 1 2.91 0.01 . 2 . . . . 11 LYS HE3 . 25366 2 124 . 1 1 11 11 LYS HG2 H 1 1.36 0.01 . 2 . . . . 11 LYS HG2 . 25366 2 125 . 1 1 11 11 LYS HG3 H 1 1.36 0.01 . 2 . . . . 11 LYS HG3 . 25366 2 126 . 1 1 11 11 LYS CA C 13 57.8 0.1 . 1 . . . . 11 LYS CA . 25366 2 127 . 1 1 11 11 LYS CB C 13 32.1 0.1 . 1 . . . . 11 LYS CB . 25366 2 128 . 1 1 11 11 LYS CE C 13 41.2 0.1 . 1 . . . . 11 LYS CE . 25366 2 129 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 2 130 . 1 1 12 12 LYS HA H 1 4.17 0.01 . 1 . . . . 12 LYS HA . 25366 2 131 . 1 1 12 12 LYS HB2 H 1 1.86 0.01 . 2 . . . . 12 LYS HB2 . 25366 2 132 . 1 1 12 12 LYS HB3 H 1 1.86 0.01 . 2 . . . . 12 LYS HB3 . 25366 2 133 . 1 1 12 12 LYS HD2 H 1 1.69 0.01 . 2 . . . . 12 LYS HD2 . 25366 2 134 . 1 1 12 12 LYS HD3 H 1 1.69 0.01 . 2 . . . . 12 LYS HD3 . 25366 2 135 . 1 1 12 12 LYS HE2 H 1 2.97 0.01 . 2 . . . . 12 LYS HE2 . 25366 2 136 . 1 1 12 12 LYS HE3 H 1 2.97 0.01 . 2 . . . . 12 LYS HE3 . 25366 2 137 . 1 1 12 12 LYS HG2 H 1 1.48 0.01 . 2 . . . . 12 LYS HG2 . 25366 2 138 . 1 1 12 12 LYS HG3 H 1 1.48 0.01 . 2 . . . . 12 LYS HG3 . 25366 2 139 . 1 1 12 12 LYS CA C 13 56.9 0.1 . 1 . . . . 12 LYS CA . 25366 2 140 . 1 1 12 12 LYS CB C 13 32.5 0.1 . 1 . . . . 12 LYS CB . 25366 2 141 . 1 1 12 12 LYS CG C 13 24.3 0.1 . 1 . . . . 12 LYS CG . 25366 2 142 . 1 1 13 13 SER HA H 1 4.38 0.01 . 1 . . . . 13 SER HA . 25366 2 143 . 1 1 13 13 SER HB2 H 1 3.86 0.01 . 2 . . . . 13 SER HB2 . 25366 2 144 . 1 1 13 13 SER HB3 H 1 3.9 0.01 . 2 . . . . 13 SER HB3 . 25366 2 145 . 1 1 13 13 SER CA C 13 59.7 0.1 . 1 . . . . 13 SER CA . 25366 2 146 . 1 1 13 13 SER CB C 13 63.2 0.1 . 1 . . . . 13 SER CB . 25366 2 147 . 1 1 14 14 VAL HA H 1 4.09 0.01 . 1 . . . . 14 VAL HA . 25366 2 148 . 1 1 14 14 VAL HB H 1 2.15 0.01 . 1 . . . . 14 VAL HB . 25366 2 149 . 1 1 14 14 VAL HG11 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 150 . 1 1 14 14 VAL HG12 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 151 . 1 1 14 14 VAL HG13 H 1 0.96 0.01 . 2 . . . . 14 VAL HG1 . 25366 2 152 . 1 1 14 14 VAL HG21 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 153 . 1 1 14 14 VAL HG22 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 154 . 1 1 14 14 VAL HG23 H 1 0.96 0.01 . 2 . . . . 14 VAL HG2 . 25366 2 155 . 1 1 14 14 VAL CA C 13 61.9 0.1 . 1 . . . . 14 VAL CA . 25366 2 156 . 1 1 14 14 VAL CB C 13 31.9 0.1 . 1 . . . . 14 VAL CB . 25366 2 157 . 1 1 14 14 VAL CG1 C 13 20.1 0.1 . 1 . . . . 14 VAL CG1 . 25366 2 158 . 1 1 14 14 VAL CG2 C 13 21 0.1 . 1 . . . . 14 VAL CG2 . 25366 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_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 3 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 'Chemical shifts in 30 mM DPC-d38 in H2O/D2O 9:1 v/v at 308K' _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 4 '2D 1H-1H COSY' 1 $sample_1 isotropic 25366 3 5 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 25366 3 6 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25366 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 $SPARKY . . 25366 3 2 $TOPSPIN . . 25366 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 1 1 LYS HA H 1 4.00 0.01 . 1 . . . . 1 LYS HA . 25366 3 2 . 1 1 1 1 LYS HB2 H 1 1.86 0.01 . 2 . . . . 1 LYS HB2 . 25366 3 3 . 1 1 1 1 LYS HB3 H 1 1.86 0.01 . 2 . . . . 1 LYS HB3 . 25366 3 4 . 1 1 1 1 LYS HG2 H 1 1.42 0.01 . 2 . . . . 1 LYS HG2 . 25366 3 5 . 1 1 1 1 LYS HG3 H 1 1.42 0.01 . 2 . . . . 1 LYS HG3 . 25366 3 6 . 1 1 2 2 ARG HA H 1 4.32 0.01 . 1 . . . . 2 ARG HA . 25366 3 7 . 1 1 2 2 ARG HB2 H 1 1.69 0.01 . 2 . . . . 2 ARG HB2 . 25366 3 8 . 1 1 2 2 ARG HB3 H 1 1.69 0.01 . 2 . . . . 2 ARG HB3 . 25366 3 9 . 1 1 2 2 ARG HD2 H 1 3.12 0.01 . 2 . . . . 2 ARG HD2 . 25366 3 10 . 1 1 2 2 ARG HD3 H 1 3.12 0.01 . 2 . . . . 2 ARG HD3 . 25366 3 11 . 1 1 2 2 ARG HE H 1 7.29 0.01 . 1 . . . . 2 ARG HE . 25366 3 12 . 1 1 2 2 ARG HG2 H 1 1.49 0.01 . 2 . . . . 2 ARG HG2 . 25366 3 13 . 1 1 2 2 ARG HG3 H 1 1.57 0.01 . 2 . . . . 2 ARG HG3 . 25366 3 14 . 1 1 3 3 PHE H H 1 8.51 0.01 . 1 . . . . 3 PHE H . 25366 3 15 . 1 1 3 3 PHE HA H 1 4.54 0.01 . 1 . . . . 3 PHE HA . 25366 3 16 . 1 1 3 3 PHE HB2 H 1 3.12 0.01 . 2 . . . . 3 PHE HB2 . 25366 3 17 . 1 1 3 3 PHE HB3 H 1 3.12 0.01 . 2 . . . . 3 PHE HB3 . 25366 3 18 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 3 19 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 3 20 . 1 1 4 4 LYS H H 1 8.19 0.01 . 1 . . . . 4 LYS H . 25366 3 21 . 1 1 4 4 LYS HA H 1 4.11 0.01 . 1 . . . . 4 LYS HA . 25366 3 22 . 1 1 4 4 LYS HB2 H 1 1.78 0.01 . 2 . . . . 4 LYS HB2 . 25366 3 23 . 1 1 4 4 LYS HB3 H 1 1.78 0.01 . 2 . . . . 4 LYS HB3 . 25366 3 24 . 1 1 4 4 LYS HD2 H 1 1.70 0.01 . 2 . . . . 4 LYS HD2 . 25366 3 25 . 1 1 4 4 LYS HD3 H 1 1.70 0.01 . 2 . . . . 4 LYS HD3 . 25366 3 26 . 1 1 4 4 LYS HG2 H 1 1.36 0.01 . 2 . . . . 4 LYS HG2 . 25366 3 27 . 1 1 4 4 LYS HG3 H 1 1.44 0.01 . 2 . . . . 4 LYS HG3 . 25366 3 28 . 1 1 5 5 LYS H H 1 8.15 0.01 . 1 . . . . 5 LYS H . 25366 3 29 . 1 1 5 5 LYS HA H 1 4.11 0.01 . 1 . . . . 5 LYS HA . 25366 3 30 . 1 1 5 5 LYS HB2 H 1 1.73 0.01 . 2 . . . . 5 LYS HB2 . 25366 3 31 . 1 1 5 5 LYS HB3 H 1 1.73 0.01 . 2 . . . . 5 LYS HB3 . 25366 3 32 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 3 33 . 1 1 5 5 LYS HG3 H 1 1.35 0.01 . 2 . . . . 5 LYS HG3 . 25366 3 34 . 1 1 6 6 PHE H H 1 8.05 0.01 . 1 . . . . 6 PHE H . 25366 3 35 . 1 1 6 6 PHE HA H 1 4.44 0.01 . 1 . . . . 6 PHE HA . 25366 3 36 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 3 37 . 1 1 6 6 PHE HB3 H 1 3.08 0.01 . 2 . . . . 6 PHE HB3 . 25366 3 38 . 1 1 6 6 PHE HD1 H 1 7.12 0.01 . 3 . . . . 6 PHE HD1 . 25366 3 39 . 1 1 6 6 PHE HD2 H 1 7.12 0.01 . 3 . . . . 6 PHE HD2 . 25366 3 40 . 1 1 7 7 PHE H H 1 8.24 0.01 . 1 . . . . 7 PHE H . 25366 3 41 . 1 1 7 7 PHE HA H 1 4.35 0.01 . 1 . . . . 7 PHE HA . 25366 3 42 . 1 1 7 7 PHE HB2 H 1 3.02 0.01 . 2 . . . . 7 PHE HB2 . 25366 3 43 . 1 1 7 7 PHE HB3 H 1 3.12 0.01 . 2 . . . . 7 PHE HB3 . 25366 3 44 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 3 45 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 3 46 . 1 1 8 8 LYS H H 1 8.07 0.01 . 1 . . . . 8 LYS H . 25366 3 47 . 1 1 8 8 LYS HA H 1 4.06 0.01 . 1 . . . . 8 LYS HA . 25366 3 48 . 1 1 8 8 LYS HB2 H 1 1.81 0.01 . 2 . . . . 8 LYS HB2 . 25366 3 49 . 1 1 8 8 LYS HB3 H 1 1.81 0.01 . 2 . . . . 8 LYS HB3 . 25366 3 50 . 1 1 8 8 LYS HD2 H 1 1.69 0.01 . 2 . . . . 8 LYS HD2 . 25366 3 51 . 1 1 8 8 LYS HD3 H 1 1.69 0.01 . 2 . . . . 8 LYS HD3 . 25366 3 52 . 1 1 8 8 LYS HG2 H 1 1.40 0.01 . 2 . . . . 8 LYS HG2 . 25366 3 53 . 1 1 8 8 LYS HG3 H 1 1.51 0.01 . 2 . . . . 8 LYS HG3 . 25366 3 54 . 1 1 9 9 LYS H H 1 7.97 0.01 . 1 . . . . 9 LYS H . 25366 3 55 . 1 1 9 9 LYS HA H 1 4.20 0.01 . 1 . . . . 9 LYS HA . 25366 3 56 . 1 1 9 9 LYS HB2 H 1 1.83 0.01 . 2 . . . . 9 LYS HB2 . 25366 3 57 . 1 1 9 9 LYS HB3 H 1 1.83 0.01 . 2 . . . . 9 LYS HB3 . 25366 3 58 . 1 1 9 9 LYS HD2 H 1 1.70 0.01 . 2 . . . . 9 LYS HD2 . 25366 3 59 . 1 1 9 9 LYS HD3 H 1 1.70 0.01 . 2 . . . . 9 LYS HD3 . 25366 3 60 . 1 1 9 9 LYS HG2 H 1 1.41 0.01 . 2 . . . . 9 LYS HG2 . 25366 3 61 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 3 62 . 1 1 10 10 VAL H H 1 8.07 0.01 . 1 . . . . 10 VAL H . 25366 3 63 . 1 1 10 10 VAL HA H 1 3.85 0.01 . 1 . . . . 10 VAL HA . 25366 3 64 . 1 1 10 10 VAL HB H 1 2.02 0.01 . 1 . . . . 10 VAL HB . 25366 3 65 . 1 1 10 10 VAL HG11 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 66 . 1 1 10 10 VAL HG12 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 67 . 1 1 10 10 VAL HG13 H 1 0.86 0.01 . 2 . . . . 10 VAL HG1 . 25366 3 68 . 1 1 10 10 VAL HG21 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 69 . 1 1 10 10 VAL HG22 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 70 . 1 1 10 10 VAL HG23 H 1 0.81 0.01 . 2 . . . . 10 VAL HG2 . 25366 3 71 . 1 1 11 11 LYS H H 1 8.25 0.01 . 1 . . . . 11 LYS H . 25366 3 72 . 1 1 11 11 LYS HA H 1 4.09 0.01 . 1 . . . . 11 LYS HA . 25366 3 73 . 1 1 11 11 LYS HB2 H 1 1.80 0.01 . 2 . . . . 11 LYS HB2 . 25366 3 74 . 1 1 11 11 LYS HB3 H 1 1.69 0.01 . 2 . . . . 11 LYS HB3 . 25366 3 75 . 1 1 11 11 LYS HG2 H 1 1.39 0.01 . 2 . . . . 11 LYS HG2 . 25366 3 76 . 1 1 11 11 LYS HG3 H 1 1.39 0.01 . 2 . . . . 11 LYS HG3 . 25366 3 77 . 1 1 12 12 LYS H H 1 8.05 0.01 . 1 . . . . 12 LYS H . 25366 3 78 . 1 1 12 12 LYS HA H 1 4.23 0.01 . 1 . . . . 12 LYS HA . 25366 3 79 . 1 1 12 12 LYS HB2 H 1 1.84 0.01 . 2 . . . . 12 LYS HB2 . 25366 3 80 . 1 1 12 12 LYS HB3 H 1 1.84 0.01 . 2 . . . . 12 LYS HB3 . 25366 3 81 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 3 82 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 3 83 . 1 1 13 13 SER H H 1 8.12 0.01 . 1 . . . . 13 SER H . 25366 3 84 . 1 1 13 13 SER HA H 1 4.42 0.01 . 1 . . . . 13 SER HA . 25366 3 85 . 1 1 13 13 SER HB2 H 1 3.87 0.01 . 2 . . . . 13 SER HB2 . 25366 3 86 . 1 1 13 13 SER HB3 H 1 3.87 0.01 . 2 . . . . 13 SER HB3 . 25366 3 87 . 1 1 14 14 VAL H H 1 7.93 0.01 . 1 . . . . 14 VAL H . 25366 3 88 . 1 1 14 14 VAL HA H 1 4.12 0.01 . 1 . . . . 14 VAL HA . 25366 3 89 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 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_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 25366 _Assigned_chem_shift_list.ID 4 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'Chemical shifts in 30 mM DPC-d38 in D2O at 308K' _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 12 '2D 1H-1H COSY' 2 $sample_2 isotropic 25366 4 13 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 25366 4 14 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25366 4 15 '2D 1H-13C HSQC aliphatic' 2 $sample_2 isotropic 25366 4 16 '2D 1H-13C HSQC aromatic' 2 $sample_2 isotropic 25366 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 $SPARKY . . 25366 4 2 $TOPSPIN . . 25366 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 1 1 LYS HA H 1 4.01 0.01 . 1 . . . . 1 LYS HA . 25366 4 2 . 1 1 1 1 LYS HB2 H 1 1.89 0.01 . 2 . . . . 1 LYS HB2 . 25366 4 3 . 1 1 1 1 LYS HB3 H 1 1.89 0.01 . 2 . . . . 1 LYS HB3 . 25366 4 4 . 1 1 1 1 LYS HD2 H 1 1.65 0.01 . 2 . . . . 1 LYS HD2 . 25366 4 5 . 1 1 1 1 LYS HD3 H 1 1.65 0.01 . 2 . . . . 1 LYS HD3 . 25366 4 6 . 1 1 1 1 LYS HE2 H 1 2.97 0.01 . 2 . . . . 1 LYS HE2 . 25366 4 7 . 1 1 1 1 LYS HE3 H 1 2.97 0.01 . 2 . . . . 1 LYS HE3 . 25366 4 8 . 1 1 1 1 LYS HG2 H 1 1.45 0.01 . 2 . . . . 1 LYS HG2 . 25366 4 9 . 1 1 1 1 LYS HG3 H 1 1.45 0.01 . 2 . . . . 1 LYS HG3 . 25366 4 10 . 1 1 1 1 LYS CA C 13 55.3 0.1 . 1 . . . . 1 LYS CA . 25366 4 11 . 1 1 1 1 LYS CB C 13 32.6 0.1 . 1 . . . . 1 LYS CB . 25366 4 12 . 1 1 1 1 LYS CD C 13 28.6 0.1 . 1 . . . . 1 LYS CD . 25366 4 13 . 1 1 1 1 LYS CE C 13 41.3 0.1 . 1 . . . . 1 LYS CE . 25366 4 14 . 1 1 1 1 LYS CG C 13 23.8 0.1 . 1 . . . . 1 LYS CG . 25366 4 15 . 1 1 2 2 ARG HA H 1 4.31 0.01 . 1 . . . . 2 ARG HA . 25366 4 16 . 1 1 2 2 ARG HB2 H 1 1.67 0.01 . 2 . . . . 2 ARG HB2 . 25366 4 17 . 1 1 2 2 ARG HB3 H 1 1.67 0.01 . 2 . . . . 2 ARG HB3 . 25366 4 18 . 1 1 2 2 ARG HD2 H 1 3.1 0.01 . 2 . . . . 2 ARG HD2 . 25366 4 19 . 1 1 2 2 ARG HD3 H 1 3.1 0.01 . 2 . . . . 2 ARG HD3 . 25366 4 20 . 1 1 2 2 ARG HG2 H 1 1.47 0.01 . 2 . . . . 2 ARG HG2 . 25366 4 21 . 1 1 2 2 ARG HG3 H 1 1.55 0.01 . 2 . . . . 2 ARG HG3 . 25366 4 22 . 1 1 2 2 ARG CA C 13 56.3 0.1 . 1 . . . . 2 ARG CA . 25366 4 23 . 1 1 2 2 ARG CB C 13 30.5 0.1 . 1 . . . . 2 ARG CB . 25366 4 24 . 1 1 2 2 ARG CD C 13 42.9 0.1 . 1 . . . . 2 ARG CD . 25366 4 25 . 1 1 2 2 ARG CG C 13 26.6 0.1 . 1 . . . . 2 ARG CG . 25366 4 26 . 1 1 3 3 PHE HA H 1 4.51 0.01 . 1 . . . . 3 PHE HA . 25366 4 27 . 1 1 3 3 PHE HB2 H 1 3.15 0.01 . 2 . . . . 3 PHE HB2 . 25366 4 28 . 1 1 3 3 PHE HB3 H 1 3.15 0.01 . 2 . . . . 3 PHE HB3 . 25366 4 29 . 1 1 3 3 PHE HD1 H 1 7.24 0.01 . 3 . . . . 3 PHE HD1 . 25366 4 30 . 1 1 3 3 PHE HD2 H 1 7.24 0.01 . 3 . . . . 3 PHE HD2 . 25366 4 31 . 1 1 3 3 PHE HE1 H 1 7.27 0.01 . 3 . . . . 3 PHE HE1 . 25366 4 32 . 1 1 3 3 PHE HE2 H 1 7.27 0.01 . 3 . . . . 3 PHE HE2 . 25366 4 33 . 1 1 3 3 PHE CA C 13 58.5 0.1 . 1 . . . . 3 PHE CA . 25366 4 34 . 1 1 3 3 PHE CB C 13 38.6 0.1 . 1 . . . . 3 PHE CB . 25366 4 35 . 1 1 3 3 PHE CD1 C 13 131.6 0.1 . 1 . . . . 3 PHE CD1 . 25366 4 36 . 1 1 3 3 PHE CE1 C 13 131.2 0.1 . 1 . . . . 3 PHE CE1 . 25366 4 37 . 1 1 4 4 LYS HA H 1 4.07 0.01 . 1 . . . . 4 LYS HA . 25366 4 38 . 1 1 4 4 LYS HB2 H 1 1.8 0.01 . 2 . . . . 4 LYS HB2 . 25366 4 39 . 1 1 4 4 LYS HB3 H 1 1.8 0.01 . 2 . . . . 4 LYS HB3 . 25366 4 40 . 1 1 4 4 LYS HD2 H 1 1.7 0.01 . 2 . . . . 4 LYS HD2 . 25366 4 41 . 1 1 4 4 LYS HD3 H 1 1.7 0.01 . 2 . . . . 4 LYS HD3 . 25366 4 42 . 1 1 4 4 LYS HG2 H 1 1.37 0.01 . 2 . . . . 4 LYS HG2 . 25366 4 43 . 1 1 4 4 LYS HG3 H 1 1.46 0.01 . 2 . . . . 4 LYS HG3 . 25366 4 44 . 1 1 4 4 LYS CB C 13 32.5 0.1 . 1 . . . . 4 LYS CB . 25366 4 45 . 1 1 4 4 LYS CD C 13 28.6 0.1 . 1 . . . . 4 LYS CD . 25366 4 46 . 1 1 4 4 LYS CG C 13 24.7 0.1 . 1 . . . . 4 LYS CG . 25366 4 47 . 1 1 5 5 LYS HA H 1 4.09 0.01 . 1 . . . . 5 LYS HA . 25366 4 48 . 1 1 5 5 LYS HB2 H 1 1.75 0.01 . 2 . . . . 5 LYS HB2 . 25366 4 49 . 1 1 5 5 LYS HB3 H 1 1.75 0.01 . 2 . . . . 5 LYS HB3 . 25366 4 50 . 1 1 5 5 LYS HD2 H 1 1.67 0.01 . 2 . . . . 5 LYS HD2 . 25366 4 51 . 1 1 5 5 LYS HD3 H 1 1.67 0.01 . 2 . . . . 5 LYS HD3 . 25366 4 52 . 1 1 5 5 LYS HE2 H 1 2.92 0.01 . 2 . . . . 5 LYS HE2 . 25366 4 53 . 1 1 5 5 LYS HE3 H 1 2.92 0.01 . 2 . . . . 5 LYS HE3 . 25366 4 54 . 1 1 5 5 LYS HG2 H 1 1.28 0.01 . 2 . . . . 5 LYS HG2 . 25366 4 55 . 1 1 5 5 LYS HG3 H 1 1.36 0.01 . 2 . . . . 5 LYS HG3 . 25366 4 56 . 1 1 5 5 LYS CB C 13 32.1 0.1 . 1 . . . . 5 LYS CB . 25366 4 57 . 1 1 5 5 LYS CG C 13 24.5 0.1 . 1 . . . . 5 LYS CG . 25366 4 58 . 1 1 6 6 PHE HA H 1 4.41 0.01 . 1 . . . . 6 PHE HA . 25366 4 59 . 1 1 6 6 PHE HB2 H 1 3.03 0.01 . 2 . . . . 6 PHE HB2 . 25366 4 60 . 1 1 6 6 PHE HB3 H 1 3.1 0.01 . 2 . . . . 6 PHE HB3 . 25366 4 61 . 1 1 6 6 PHE HD1 H 1 7.1 0.01 . 3 . . . . 6 PHE HD1 . 25366 4 62 . 1 1 6 6 PHE HD2 H 1 7.1 0.01 . 3 . . . . 6 PHE HD2 . 25366 4 63 . 1 1 6 6 PHE HE1 H 1 7.22 0.01 . 3 . . . . 6 PHE HE1 . 25366 4 64 . 1 1 6 6 PHE HE2 H 1 7.22 0.01 . 3 . . . . 6 PHE HE2 . 25366 4 65 . 1 1 6 6 PHE HZ H 1 7.19 0.01 . 1 . . . . 6 PHE HZ . 25366 4 66 . 1 1 6 6 PHE CA C 13 58.9 0.1 . 1 . . . . 6 PHE CA . 25366 4 67 . 1 1 6 6 PHE CB C 13 39 0.1 . 1 . . . . 6 PHE CB . 25366 4 68 . 1 1 6 6 PHE CD1 C 13 131.4 0.1 . 1 . . . . 6 PHE CD1 . 25366 4 69 . 1 1 6 6 PHE CE1 C 13 130.8 0.1 . 1 . . . . 6 PHE CE1 . 25366 4 70 . 1 1 6 6 PHE CZ C 13 129.5 0.1 . 1 . . . . 6 PHE CZ . 25366 4 71 . 1 1 7 7 PHE HA H 1 4.29 0.01 . 1 . . . . 7 PHE HA . 25366 4 72 . 1 1 7 7 PHE HB2 H 1 3.04 0.01 . 2 . . . . 7 PHE HB2 . 25366 4 73 . 1 1 7 7 PHE HB3 H 1 3.14 0.01 . 2 . . . . 7 PHE HB3 . 25366 4 74 . 1 1 7 7 PHE HD1 H 1 7.24 0.01 . 3 . . . . 7 PHE HD1 . 25366 4 75 . 1 1 7 7 PHE HD2 H 1 7.24 0.01 . 3 . . . . 7 PHE HD2 . 25366 4 76 . 1 1 7 7 PHE HE1 H 1 7.31 0.01 . 3 . . . . 7 PHE HE1 . 25366 4 77 . 1 1 7 7 PHE HE2 H 1 7.31 0.01 . 3 . . . . 7 PHE HE2 . 25366 4 78 . 1 1 7 7 PHE HZ H 1 7.25 0.01 . 1 . . . . 7 PHE HZ . 25366 4 79 . 1 1 7 7 PHE CA C 13 58.9 0.1 . 1 . . . . 7 PHE CA . 25366 4 80 . 1 1 7 7 PHE CB C 13 38.7 0.1 . 1 . . . . 7 PHE CB . 25366 4 81 . 1 1 7 7 PHE CD1 C 13 131.5 0.1 . 1 . . . . 7 PHE CD1 . 25366 4 82 . 1 1 7 7 PHE CE1 C 13 130.9 0.1 . 1 . . . . 7 PHE CE1 . 25366 4 83 . 1 1 7 7 PHE CZ C 13 129.6 0.1 . 1 . . . . 7 PHE CZ . 25366 4 84 . 1 1 8 8 LYS HA H 1 4.02 0.01 . 1 . . . . 8 LYS HA . 25366 4 85 . 1 1 8 8 LYS HB2 H 1 1.82 0.01 . 2 . . . . 8 LYS HB2 . 25366 4 86 . 1 1 8 8 LYS HB3 H 1 1.82 0.01 . 2 . . . . 8 LYS HB3 . 25366 4 87 . 1 1 8 8 LYS HE2 H 1 2.98 0.01 . 2 . . . . 8 LYS HE2 . 25366 4 88 . 1 1 8 8 LYS HE3 H 1 2.98 0.01 . 2 . . . . 8 LYS HE3 . 25366 4 89 . 1 1 8 8 LYS HG2 H 1 1.41 0.01 . 2 . . . . 8 LYS HG2 . 25366 4 90 . 1 1 8 8 LYS HG3 H 1 1.55 0.01 . 2 . . . . 8 LYS HG3 . 25366 4 91 . 1 1 8 8 LYS CB C 13 32.2 0.1 . 1 . . . . 8 LYS CB . 25366 4 92 . 1 1 8 8 LYS CG C 13 24.7 0.1 . 1 . . . . 8 LYS CG . 25366 4 93 . 1 1 9 9 LYS HA H 1 4.17 0.01 . 1 . . . . 9 LYS HA . 25366 4 94 . 1 1 9 9 LYS HB2 H 1 1.86 0.01 . 2 . . . . 9 LYS HB2 . 25366 4 95 . 1 1 9 9 LYS HB3 H 1 1.86 0.01 . 2 . . . . 9 LYS HB3 . 25366 4 96 . 1 1 9 9 LYS HD2 H 1 1.69 0.01 . 2 . . . . 9 LYS HD2 . 25366 4 97 . 1 1 9 9 LYS HD3 H 1 1.69 0.01 . 2 . . . . 9 LYS HD3 . 25366 4 98 . 1 1 9 9 LYS HE2 H 1 2.96 0.01 . 2 . . . . 9 LYS HE2 . 25366 4 99 . 1 1 9 9 LYS HE3 H 1 2.96 0.01 . 2 . . . . 9 LYS HE3 . 25366 4 100 . 1 1 9 9 LYS HG2 H 1 1.41 0.01 . 2 . . . . 9 LYS HG2 . 25366 4 101 . 1 1 9 9 LYS HG3 H 1 1.48 0.01 . 2 . . . . 9 LYS HG3 . 25366 4 102 . 1 1 9 9 LYS CB C 13 32.1 0.1 . 1 . . . . 9 LYS CB . 25366 4 103 . 1 1 9 9 LYS CG C 13 24.6 0.1 . 1 . . . . 9 LYS CG . 25366 4 104 . 1 1 10 10 VAL HA H 1 3.78 0.01 . 1 . . . . 10 VAL HA . 25366 4 105 . 1 1 10 10 VAL HB H 1 2.02 0.01 . 1 . . . . 10 VAL HB . 25366 4 106 . 1 1 10 10 VAL HG11 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 107 . 1 1 10 10 VAL HG12 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 108 . 1 1 10 10 VAL HG13 H 1 0.85 0.01 . 2 . . . . 10 VAL HG1 . 25366 4 109 . 1 1 10 10 VAL HG21 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 110 . 1 1 10 10 VAL HG22 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 111 . 1 1 10 10 VAL HG23 H 1 0.78 0.01 . 2 . . . . 10 VAL HG2 . 25366 4 112 . 1 1 10 10 VAL CA C 13 63.8 0.1 . 1 . . . . 10 VAL CA . 25366 4 113 . 1 1 10 10 VAL CB C 13 31.7 0.1 . 1 . . . . 10 VAL CB . 25366 4 114 . 1 1 10 10 VAL CG1 C 13 21 0.1 . 1 . . . . 10 VAL CG1 . 25366 4 115 . 1 1 10 10 VAL CG2 C 13 21.2 0.1 . 1 . . . . 10 VAL CG2 . 25366 4 116 . 1 1 11 11 LYS HA H 1 4.02 0.01 . 1 . . . . 11 LYS HA . 25366 4 117 . 1 1 11 11 LYS HB2 H 1 1.8 0.01 . 2 . . . . 11 LYS HB2 . 25366 4 118 . 1 1 11 11 LYS HB3 H 1 1.68 0.01 . 2 . . . . 11 LYS HB3 . 25366 4 119 . 1 1 11 11 LYS HE2 H 1 2.93 0.01 . 2 . . . . 11 LYS HE2 . 25366 4 120 . 1 1 11 11 LYS HE3 H 1 2.93 0.01 . 2 . . . . 11 LYS HE3 . 25366 4 121 . 1 1 11 11 LYS HG2 H 1 1.37 0.01 . 2 . . . . 11 LYS HG2 . 25366 4 122 . 1 1 11 11 LYS HG3 H 1 1.37 0.01 . 2 . . . . 11 LYS HG3 . 25366 4 123 . 1 1 11 11 LYS CB C 13 32.2 0.1 . 1 . . . . 11 LYS CB . 25366 4 124 . 1 1 11 11 LYS CE C 13 41.3 0.1 . 1 . . . . 11 LYS CE . 25366 4 125 . 1 1 11 11 LYS CG C 13 23.6 0.1 . 1 . . . . 11 LYS CG . 25366 4 126 . 1 1 12 12 LYS HA H 1 4.2 0.01 . 1 . . . . 12 LYS HA . 25366 4 127 . 1 1 12 12 LYS HB2 H 1 1.85 0.01 . 2 . . . . 12 LYS HB2 . 25366 4 128 . 1 1 12 12 LYS HB3 H 1 1.85 0.01 . 2 . . . . 12 LYS HB3 . 25366 4 129 . 1 1 12 12 LYS HD2 H 1 1.68 0.01 . 2 . . . . 12 LYS HD2 . 25366 4 130 . 1 1 12 12 LYS HD3 H 1 1.68 0.01 . 2 . . . . 12 LYS HD3 . 25366 4 131 . 1 1 12 12 LYS HG2 H 1 1.47 0.01 . 2 . . . . 12 LYS HG2 . 25366 4 132 . 1 1 12 12 LYS HG3 H 1 1.47 0.01 . 2 . . . . 12 LYS HG3 . 25366 4 133 . 1 1 12 12 LYS CB C 13 32.5 0.1 . 1 . . . . 12 LYS CB . 25366 4 134 . 1 1 12 12 LYS CG C 13 24.3 0.1 . 1 . . . . 12 LYS CG . 25366 4 135 . 1 1 13 13 SER HA H 1 4.4 0.01 . 1 . . . . 13 SER HA . 25366 4 136 . 1 1 13 13 SER HB2 H 1 3.87 0.01 . 2 . . . . 13 SER HB2 . 25366 4 137 . 1 1 13 13 SER HB3 H 1 3.87 0.01 . 2 . . . . 13 SER HB3 . 25366 4 138 . 1 1 13 13 SER CA C 13 59.4 0.1 . 1 . . . . 13 SER CA . 25366 4 139 . 1 1 13 13 SER CB C 13 63.3 0.1 . 1 . . . . 13 SER CB . 25366 4 140 . 1 1 14 14 VAL HA H 1 4.11 0.01 . 1 . . . . 14 VAL HA . 25366 4 141 . 1 1 14 14 VAL HB H 1 2.13 0.01 . 1 . . . . 14 VAL HB . 25366 4 142 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 143 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 144 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 2 . . . . 14 VAL HG1 . 25366 4 145 . 1 1 14 14 VAL HG21 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 146 . 1 1 14 14 VAL HG22 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 147 . 1 1 14 14 VAL HG23 H 1 0.95 0.01 . 2 . . . . 14 VAL HG2 . 25366 4 148 . 1 1 14 14 VAL CA C 13 61.8 0.1 . 1 . . . . 14 VAL CA . 25366 4 149 . 1 1 14 14 VAL CB C 13 32 0.1 . 1 . . . . 14 VAL CB . 25366 4 150 . 1 1 14 14 VAL CG1 C 13 20 0.1 . 1 . . . . 14 VAL CG1 . 25366 4 151 . 1 1 14 14 VAL CG2 C 13 20.9 0.1 . 1 . . . . 14 VAL CG2 . 25366 4 stop_ save_