################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50373 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CB1_dpc _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H COSY' . . . 50373 1 3 '2D 1H-1H TOCSY' . . . 50373 1 4 '2D 1H-1H NOESY' . . . 50373 1 5 '2D 1H-13C HSQC aliphatic' . . . 50373 1 6 '2D 1H-13C HSQC aromatic' . . . 50373 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 50373 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ACE H1 H 1 2.097 0.004 . 1 . . . . . 0 ACE H1 . 50373 1 2 . 1 . 1 1 1 ACE H2 H 1 2.097 0.004 . 1 . . . . . 0 ACE H2 . 50373 1 3 . 1 . 1 1 1 ACE H3 H 1 2.097 0.004 . 1 . . . . . 0 ACE H3 . 50373 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.210 0.000 . 1 . . . . . 0 ACE CH3 . 50373 1 5 . 1 . 1 2 2 THR H H 1 7.918 0.004 . 1 . . . . . 1 THR H . 50373 1 6 . 1 . 1 2 2 THR HA H 1 4.371 0.002 . 1 . . . . . 1 THR HA . 50373 1 7 . 1 . 1 2 2 THR HB H 1 4.186 0.006 . 1 . . . . . 1 THR HB . 50373 1 8 . 1 . 1 2 2 THR HG21 H 1 1.229 0.005 . 1 . . . . . 1 THR QG2 . 50373 1 9 . 1 . 1 2 2 THR HG22 H 1 1.229 0.005 . 1 . . . . . 1 THR QG2 . 50373 1 10 . 1 . 1 2 2 THR HG23 H 1 1.229 0.005 . 1 . . . . . 1 THR QG2 . 50373 1 11 . 1 . 1 2 2 THR CA C 13 61.844 0.000 . 1 . . . . . 1 THR CA . 50373 1 12 . 1 . 1 2 2 THR CB C 13 69.951 0.000 . 1 . . . . . 1 THR CB . 50373 1 13 . 1 . 1 2 2 THR CG2 C 13 21.088 0.000 . 1 . . . . . 1 THR CG2 . 50373 1 14 . 1 . 1 3 3 VAL H H 1 7.910 0.002 . 1 . . . . . 2 VAL H . 50373 1 15 . 1 . 1 3 3 VAL HA H 1 4.153 0.001 . 1 . . . . . 2 VAL HA . 50373 1 16 . 1 . 1 3 3 VAL HB H 1 2.054 0.002 . 1 . . . . . 2 VAL HB . 50373 1 17 . 1 . 1 3 3 VAL HG11 H 1 0.937 0.004 . 2 . . . . . 2 VAL QG1 . 50373 1 18 . 1 . 1 3 3 VAL HG12 H 1 0.937 0.004 . 2 . . . . . 2 VAL QG1 . 50373 1 19 . 1 . 1 3 3 VAL HG13 H 1 0.937 0.004 . 2 . . . . . 2 VAL QG1 . 50373 1 20 . 1 . 1 3 3 VAL HG21 H 1 0.887 0.003 . 2 . . . . . 2 VAL QG2 . 50373 1 21 . 1 . 1 3 3 VAL HG22 H 1 0.887 0.003 . 2 . . . . . 2 VAL QG2 . 50373 1 22 . 1 . 1 3 3 VAL HG23 H 1 0.887 0.003 . 2 . . . . . 2 VAL QG2 . 50373 1 23 . 1 . 1 3 3 VAL CA C 13 61.844 0.000 . 1 . . . . . 2 VAL CA . 50373 1 24 . 1 . 1 3 3 VAL CB C 13 33.278 0.000 . 1 . . . . . 2 VAL CB . 50373 1 25 . 1 . 1 3 3 VAL CG1 C 13 20.089 0.000 . 1 . . . . . 2 VAL CG1 . 50373 1 26 . 1 . 1 3 3 VAL CG2 C 13 20.569 0.000 . 1 . . . . . 2 VAL CG2 . 50373 1 27 . 1 . 1 4 4 ASN H H 1 7.866 0.001 . 1 . . . . . 3 ASN H . 50373 1 28 . 1 . 1 4 4 ASN HA H 1 4.921 0.003 . 1 . . . . . 3 ASN HA . 50373 1 29 . 1 . 1 4 4 ASN HB2 H 1 2.886 0.010 . 2 . . . . . 3 ASN HB2 . 50373 1 30 . 1 . 1 4 4 ASN HB3 H 1 2.886 0.010 . 2 . . . . . 3 ASN HB3 . 50373 1 31 . 1 . 1 4 4 ASN HD21 H 1 6.428 0.001 . 2 . . . . . 3 ASN HD21 . 50373 1 32 . 1 . 1 4 4 ASN HD22 H 1 7.663 0.003 . 2 . . . . . 3 ASN HD22 . 50373 1 33 . 1 . 1 4 4 ASN CA C 13 51.595 0.000 . 1 . . . . . 3 ASN CA . 50373 1 34 . 1 . 1 4 4 ASN CB C 13 38.954 0.000 . 1 . . . . . 3 ASN CB . 50373 1 35 . 1 . 1 5 5 PRO HA H 1 4.353 0.003 . 1 . . . . . 4 PRO HA . 50373 1 36 . 1 . 1 5 5 PRO HB2 H 1 2.014 0.005 . 2 . . . . . 4 PRO HB2 . 50373 1 37 . 1 . 1 5 5 PRO HB3 H 1 2.429 0.003 . 2 . . . . . 4 PRO HB3 . 50373 1 38 . 1 . 1 5 5 PRO HG2 H 1 2.084 0.005 . 2 . . . . . 4 PRO HG2 . 50373 1 39 . 1 . 1 5 5 PRO HG3 H 1 2.084 0.005 . 2 . . . . . 4 PRO HG3 . 50373 1 40 . 1 . 1 5 5 PRO HD2 H 1 3.818 0.003 . 2 . . . . . 4 PRO HD2 . 50373 1 41 . 1 . 1 5 5 PRO HD3 H 1 3.972 0.004 . 2 . . . . . 4 PRO HD3 . 50373 1 42 . 1 . 1 5 5 PRO CA C 13 65.237 0.000 . 1 . . . . . 4 PRO CA . 50373 1 43 . 1 . 1 5 5 PRO CB C 13 32.154 0.010 . 1 . . . . . 4 PRO CB . 50373 1 44 . 1 . 1 5 5 PRO CG C 13 27.177 0.000 . 1 . . . . . 4 PRO CG . 50373 1 45 . 1 . 1 5 5 PRO CD C 13 50.918 0.004 . 1 . . . . . 4 PRO CD . 50373 1 46 . 1 . 1 6 6 ILE H H 1 7.908 0.008 . 1 . . . . . 5 ILE H . 50373 1 47 . 1 . 1 6 6 ILE HA H 1 3.908 0.003 . 1 . . . . . 5 ILE HA . 50373 1 48 . 1 . 1 6 6 ILE HB H 1 1.998 0.003 . 1 . . . . . 5 ILE HB . 50373 1 49 . 1 . 1 6 6 ILE HG12 H 1 1.272 0.003 . 2 . . . . . 5 ILE HG12 . 50373 1 50 . 1 . 1 6 6 ILE HG13 H 1 1.602 0.002 . 2 . . . . . 5 ILE HG13 . 50373 1 51 . 1 . 1 6 6 ILE HG21 H 1 0.911 0.006 . 1 . . . . . 5 ILE QG2 . 50373 1 52 . 1 . 1 6 6 ILE HG22 H 1 0.911 0.006 . 1 . . . . . 5 ILE QG2 . 50373 1 53 . 1 . 1 6 6 ILE HG23 H 1 0.911 0.006 . 1 . . . . . 5 ILE QG2 . 50373 1 54 . 1 . 1 6 6 ILE HD11 H 1 0.914 0.000 . 1 . . . . . 5 ILE QD1 . 50373 1 55 . 1 . 1 6 6 ILE HD12 H 1 0.914 0.000 . 1 . . . . . 5 ILE QD1 . 50373 1 56 . 1 . 1 6 6 ILE HD13 H 1 0.914 0.000 . 1 . . . . . 5 ILE QD1 . 50373 1 57 . 1 . 1 6 6 ILE CA C 13 64.058 0.000 . 1 . . . . . 5 ILE CA . 50373 1 58 . 1 . 1 6 6 ILE CB C 13 37.535 0.000 . 1 . . . . . 5 ILE CB . 50373 1 59 . 1 . 1 6 6 ILE CG1 C 13 28.580 0.001 . 1 . . . . . 5 ILE CG1 . 50373 1 60 . 1 . 1 6 6 ILE CG2 C 13 16.792 0.000 . 1 . . . . . 5 ILE CG2 . 50373 1 61 . 1 . 1 6 6 ILE CD1 C 13 11.797 0.000 . 1 . . . . . 5 ILE CD1 . 50373 1 62 . 1 . 1 7 7 ILE H H 1 7.498 0.001 . 1 . . . . . 6 ILE H . 50373 1 63 . 1 . 1 7 7 ILE HA H 1 3.768 0.003 . 1 . . . . . 6 ILE HA . 50373 1 64 . 1 . 1 7 7 ILE HB H 1 1.923 0.003 . 1 . . . . . 6 ILE HB . 50373 1 65 . 1 . 1 7 7 ILE HG12 H 1 1.304 0.002 . 2 . . . . . 6 ILE HG12 . 50373 1 66 . 1 . 1 7 7 ILE HG13 H 1 1.549 0.003 . 2 . . . . . 6 ILE HG13 . 50373 1 67 . 1 . 1 7 7 ILE HG21 H 1 0.906 0.005 . 1 . . . . . 6 ILE QG2 . 50373 1 68 . 1 . 1 7 7 ILE HG22 H 1 0.906 0.005 . 1 . . . . . 6 ILE QG2 . 50373 1 69 . 1 . 1 7 7 ILE HG23 H 1 0.906 0.005 . 1 . . . . . 6 ILE QG2 . 50373 1 70 . 1 . 1 7 7 ILE HD11 H 1 0.879 0.002 . 1 . . . . . 6 ILE QD1 . 50373 1 71 . 1 . 1 7 7 ILE HD12 H 1 0.879 0.002 . 1 . . . . . 6 ILE QD1 . 50373 1 72 . 1 . 1 7 7 ILE HD13 H 1 0.879 0.002 . 1 . . . . . 6 ILE QD1 . 50373 1 73 . 1 . 1 7 7 ILE CA C 13 63.933 0.000 . 1 . . . . . 6 ILE CA . 50373 1 74 . 1 . 1 7 7 ILE CB C 13 37.285 0.000 . 1 . . . . . 6 ILE CB . 50373 1 75 . 1 . 1 7 7 ILE CG1 C 13 28.188 0.009 . 1 . . . . . 6 ILE CG1 . 50373 1 76 . 1 . 1 7 7 ILE CG2 C 13 16.792 0.000 . 1 . . . . . 6 ILE CG2 . 50373 1 77 . 1 . 1 7 7 ILE CD1 C 13 11.149 0.000 . 1 . . . . . 6 ILE CD1 . 50373 1 78 . 1 . 1 8 8 TYR H H 1 7.886 0.002 . 1 . . . . . 7 TYR H . 50373 1 79 . 1 . 1 8 8 TYR HA H 1 4.091 0.003 . 1 . . . . . 7 TYR HA . 50373 1 80 . 1 . 1 8 8 TYR HB2 H 1 3.041 0.005 . 2 . . . . . 7 TYR HB2 . 50373 1 81 . 1 . 1 8 8 TYR HB3 H 1 3.094 0.004 . 2 . . . . . 7 TYR HB3 . 50373 1 82 . 1 . 1 8 8 TYR HD1 H 1 7.074 0.002 . 1 . . . . . 7 TYR HD1 . 50373 1 83 . 1 . 1 8 8 TYR HD2 H 1 7.074 0.002 . 1 . . . . . 7 TYR HD2 . 50373 1 84 . 1 . 1 8 8 TYR HE1 H 1 6.807 0.001 . 1 . . . . . 7 TYR HE1 . 50373 1 85 . 1 . 1 8 8 TYR HE2 H 1 6.807 0.001 . 1 . . . . . 7 TYR HE2 . 50373 1 86 . 1 . 1 8 8 TYR CA C 13 61.529 0.000 . 1 . . . . . 7 TYR CA . 50373 1 87 . 1 . 1 8 8 TYR CB C 13 38.208 0.000 . 1 . . . . . 7 TYR CB . 50373 1 88 . 1 . 1 8 8 TYR CD1 C 13 132.582 0.019 . 1 . . . . . 7 TYR CD1 . 50373 1 89 . 1 . 1 8 8 TYR CD2 C 13 132.582 0.019 . 1 . . . . . 7 TYR CD2 . 50373 1 90 . 1 . 1 8 8 TYR CE1 C 13 118.058 0.006 . 1 . . . . . 7 TYR CE1 . 50373 1 91 . 1 . 1 8 8 TYR CE2 C 13 118.058 0.006 . 1 . . . . . 7 TYR CE2 . 50373 1 92 . 1 . 1 9 9 ALA H H 1 8.085 0.002 . 1 . . . . . 8 ALA H . 50373 1 93 . 1 . 1 9 9 ALA HA H 1 4.044 0.003 . 1 . . . . . 8 ALA HA . 50373 1 94 . 1 . 1 9 9 ALA HB1 H 1 1.613 0.002 . 1 . . . . . 8 ALA HB . 50373 1 95 . 1 . 1 9 9 ALA HB2 H 1 1.613 0.002 . 1 . . . . . 8 ALA HB . 50373 1 96 . 1 . 1 9 9 ALA HB3 H 1 1.613 0.002 . 1 . . . . . 8 ALA HB . 50373 1 97 . 1 . 1 9 9 ALA CA C 13 55.329 0.000 . 1 . . . . . 8 ALA CA . 50373 1 98 . 1 . 1 9 9 ALA CB C 13 17.747 0.000 . 1 . . . . . 8 ALA CB . 50373 1 99 . 1 . 1 10 10 LEU H H 1 8.332 0.001 . 1 . . . . . 9 LEU H . 50373 1 100 . 1 . 1 10 10 LEU HA H 1 4.119 0.002 . 1 . . . . . 9 LEU HA . 50373 1 101 . 1 . 1 10 10 LEU HB2 H 1 1.540 0.003 . 2 . . . . . 9 LEU HB2 . 50373 1 102 . 1 . 1 10 10 LEU HB3 H 1 1.941 0.003 . 2 . . . . . 9 LEU HB3 . 50373 1 103 . 1 . 1 10 10 LEU HG H 1 1.926 0.005 . 1 . . . . . 9 LEU HG . 50373 1 104 . 1 . 1 10 10 LEU HD11 H 1 0.871 0.002 . 2 . . . . . 9 LEU QD1 . 50373 1 105 . 1 . 1 10 10 LEU HD12 H 1 0.871 0.002 . 2 . . . . . 9 LEU QD1 . 50373 1 106 . 1 . 1 10 10 LEU HD13 H 1 0.871 0.002 . 2 . . . . . 9 LEU QD1 . 50373 1 107 . 1 . 1 10 10 LEU HD21 H 1 0.868 0.002 . 2 . . . . . 9 LEU QD2 . 50373 1 108 . 1 . 1 10 10 LEU HD22 H 1 0.868 0.002 . 2 . . . . . 9 LEU QD2 . 50373 1 109 . 1 . 1 10 10 LEU HD23 H 1 0.868 0.002 . 2 . . . . . 9 LEU QD2 . 50373 1 110 . 1 . 1 10 10 LEU CA C 13 57.749 0.000 . 1 . . . . . 9 LEU CA . 50373 1 111 . 1 . 1 10 10 LEU CB C 13 42.071 0.004 . 1 . . . . . 9 LEU CB . 50373 1 112 . 1 . 1 10 10 LEU CG C 13 26.644 0.000 . 1 . . . . . 9 LEU CG . 50373 1 113 . 1 . 1 10 10 LEU CD1 C 13 24.787 0.000 . 1 . . . . . 9 LEU CD1 . 50373 1 114 . 1 . 1 10 10 LEU CD2 C 13 22.173 0.000 . 1 . . . . . 9 LEU CD2 . 50373 1 115 . 1 . 1 11 11 ARG H H 1 8.332 0.002 . 1 . . . . . 10 ARG H . 50373 1 116 . 1 . 1 11 11 ARG HA H 1 4.212 0.003 . 1 . . . . . 10 ARG HA . 50373 1 117 . 1 . 1 11 11 ARG HB2 H 1 1.835 0.005 . 2 . . . . . 10 ARG HB2 . 50373 1 118 . 1 . 1 11 11 ARG HB3 H 1 1.908 0.006 . 2 . . . . . 10 ARG HB3 . 50373 1 119 . 1 . 1 11 11 ARG HG2 H 1 1.703 0.007 . 2 . . . . . 10 ARG HG2 . 50373 1 120 . 1 . 1 11 11 ARG HG3 H 1 1.825 0.000 . 2 . . . . . 10 ARG HG3 . 50373 1 121 . 1 . 1 11 11 ARG HD2 H 1 3.093 0.002 . 2 . . . . . 10 ARG HD2 . 50373 1 122 . 1 . 1 11 11 ARG HD3 H 1 3.153 0.002 . 2 . . . . . 10 ARG HD3 . 50373 1 123 . 1 . 1 11 11 ARG CA C 13 57.914 0.000 . 1 . . . . . 10 ARG CA . 50373 1 124 . 1 . 1 11 11 ARG CB C 13 29.950 0.000 . 1 . . . . . 10 ARG CB . 50373 1 125 . 1 . 1 11 11 ARG CG C 13 27.156 0.013 . 1 . . . . . 10 ARG CG . 50373 1 126 . 1 . 1 11 11 ARG CD C 13 43.160 0.002 . 1 . . . . . 10 ARG CD . 50373 1 127 . 1 . 1 12 12 SER H H 1 7.923 0.004 . 1 . . . . . 11 SER H . 50373 1 128 . 1 . 1 12 12 SER HA H 1 4.227 0.003 . 1 . . . . . 11 SER HA . 50373 1 129 . 1 . 1 12 12 SER HB2 H 1 3.771 0.005 . 2 . . . . . 11 SER HB2 . 50373 1 130 . 1 . 1 12 12 SER HB3 H 1 3.926 0.004 . 2 . . . . . 11 SER HB3 . 50373 1 131 . 1 . 1 12 12 SER CA C 13 60.428 0.000 . 1 . . . . . 11 SER CA . 50373 1 132 . 1 . 1 12 12 SER CB C 13 63.395 0.005 . 1 . . . . . 11 SER CB . 50373 1 133 . 1 . 1 13 13 LYS H H 1 7.742 0.004 . 1 . . . . . 12 LYS H . 50373 1 134 . 1 . 1 13 13 LYS HA H 1 4.210 0.003 . 1 . . . . . 12 LYS HA . 50373 1 135 . 1 . 1 13 13 LYS HB2 H 1 1.956 0.003 . 2 . . . . . 12 LYS HB2 . 50373 1 136 . 1 . 1 13 13 LYS HB3 H 1 1.956 0.003 . 2 . . . . . 12 LYS HB3 . 50373 1 137 . 1 . 1 13 13 LYS HG2 H 1 1.499 0.003 . 2 . . . . . 12 LYS HG2 . 50373 1 138 . 1 . 1 13 13 LYS HG3 H 1 1.532 0.009 . 2 . . . . . 12 LYS HG3 . 50373 1 139 . 1 . 1 13 13 LYS HD2 H 1 1.711 0.004 . 2 . . . . . 12 LYS HD2 . 50373 1 140 . 1 . 1 13 13 LYS HD3 H 1 1.711 0.004 . 2 . . . . . 12 LYS HD3 . 50373 1 141 . 1 . 1 13 13 LYS HE2 H 1 3.014 0.004 . 2 . . . . . 12 LYS HE2 . 50373 1 142 . 1 . 1 13 13 LYS HE3 H 1 3.014 0.004 . 2 . . . . . 12 LYS HE3 . 50373 1 143 . 1 . 1 13 13 LYS CA C 13 57.796 0.000 . 1 . . . . . 12 LYS CA . 50373 1 144 . 1 . 1 13 13 LYS CB C 13 32.248 0.000 . 1 . . . . . 12 LYS CB . 50373 1 145 . 1 . 1 13 13 LYS CG C 13 24.518 0.003 . 1 . . . . . 12 LYS CG . 50373 1 146 . 1 . 1 13 13 LYS CD C 13 29.025 0.000 . 1 . . . . . 12 LYS CD . 50373 1 147 . 1 . 1 13 13 LYS CE C 13 42.141 0.000 . 1 . . . . . 12 LYS CE . 50373 1 148 . 1 . 1 14 14 ASP H H 1 7.997 0.001 . 1 . . . . . 13 ASP H . 50373 1 149 . 1 . 1 14 14 ASP HA H 1 4.664 0.003 . 1 . . . . . 13 ASP HA . 50373 1 150 . 1 . 1 14 14 ASP HB2 H 1 2.698 0.002 . 2 . . . . . 13 ASP HB2 . 50373 1 151 . 1 . 1 14 14 ASP HB3 H 1 2.867 0.002 . 2 . . . . . 13 ASP HB3 . 50373 1 152 . 1 . 1 14 14 ASP CA C 13 55.126 0.000 . 1 . . . . . 13 ASP CA . 50373 1 153 . 1 . 1 14 14 ASP CB C 13 41.035 0.011 . 1 . . . . . 13 ASP CB . 50373 1 154 . 1 . 1 15 15 LEU H H 1 8.076 0.003 . 1 . . . . . 14 LEU H . 50373 1 155 . 1 . 1 15 15 LEU HA H 1 4.243 0.003 . 1 . . . . . 14 LEU HA . 50373 1 156 . 1 . 1 15 15 LEU HB2 H 1 1.665 0.003 . 2 . . . . . 14 LEU HB2 . 50373 1 157 . 1 . 1 15 15 LEU HB3 H 1 1.738 0.004 . 2 . . . . . 14 LEU HB3 . 50373 1 158 . 1 . 1 15 15 LEU HG H 1 1.739 0.001 . 1 . . . . . 14 LEU HG . 50373 1 159 . 1 . 1 15 15 LEU HD11 H 1 0.952 0.004 . 2 . . . . . 14 LEU QD1 . 50373 1 160 . 1 . 1 15 15 LEU HD12 H 1 0.952 0.004 . 2 . . . . . 14 LEU QD1 . 50373 1 161 . 1 . 1 15 15 LEU HD13 H 1 0.952 0.004 . 2 . . . . . 14 LEU QD1 . 50373 1 162 . 1 . 1 15 15 LEU HD21 H 1 0.897 0.004 . 2 . . . . . 14 LEU QD2 . 50373 1 163 . 1 . 1 15 15 LEU HD22 H 1 0.897 0.004 . 2 . . . . . 14 LEU QD2 . 50373 1 164 . 1 . 1 15 15 LEU HD23 H 1 0.897 0.004 . 2 . . . . . 14 LEU QD2 . 50373 1 165 . 1 . 1 15 15 LEU CA C 13 56.529 0.000 . 1 . . . . . 14 LEU CA . 50373 1 166 . 1 . 1 15 15 LEU CB C 13 41.939 0.000 . 1 . . . . . 14 LEU CB . 50373 1 167 . 1 . 1 15 15 LEU CG C 13 27.021 0.000 . 1 . . . . . 14 LEU CG . 50373 1 168 . 1 . 1 15 15 LEU CD1 C 13 24.563 0.000 . 1 . . . . . 14 LEU CD1 . 50373 1 169 . 1 . 1 15 15 LEU CD2 C 13 22.907 0.000 . 1 . . . . . 14 LEU CD2 . 50373 1 170 . 1 . 1 16 16 ARG H H 1 8.087 0.001 . 1 . . . . . 15 ARG H . 50373 1 171 . 1 . 1 16 16 ARG HA H 1 4.085 0.003 . 1 . . . . . 15 ARG HA . 50373 1 172 . 1 . 1 16 16 ARG HB2 H 1 1.820 0.005 . 2 . . . . . 15 ARG HB2 . 50373 1 173 . 1 . 1 16 16 ARG HB3 H 1 1.853 0.005 . 2 . . . . . 15 ARG HB3 . 50373 1 174 . 1 . 1 16 16 ARG HG2 H 1 1.638 0.004 . 2 . . . . . 15 ARG HG2 . 50373 1 175 . 1 . 1 16 16 ARG HG3 H 1 1.682 0.003 . 2 . . . . . 15 ARG HG3 . 50373 1 176 . 1 . 1 16 16 ARG HD2 H 1 3.162 0.002 . 2 . . . . . 15 ARG HD2 . 50373 1 177 . 1 . 1 16 16 ARG HD3 H 1 3.232 0.005 . 2 . . . . . 15 ARG HD3 . 50373 1 178 . 1 . 1 16 16 ARG CA C 13 58.352 0.000 . 1 . . . . . 15 ARG CA . 50373 1 179 . 1 . 1 16 16 ARG CB C 13 29.950 0.010 . 1 . . . . . 15 ARG CB . 50373 1 180 . 1 . 1 16 16 ARG CG C 13 27.055 0.000 . 1 . . . . . 15 ARG CG . 50373 1 181 . 1 . 1 16 16 ARG CD C 13 43.339 0.000 . 1 . . . . . 15 ARG CD . 50373 1 182 . 1 . 1 17 17 HIS H H 1 7.879 0.000 . 1 . . . . . 16 HIS H . 50373 1 183 . 1 . 1 17 17 HIS HA H 1 4.516 0.002 . 1 . . . . . 16 HIS HA . 50373 1 184 . 1 . 1 17 17 HIS HB2 H 1 3.204 0.007 . 2 . . . . . 16 HIS HB2 . 50373 1 185 . 1 . 1 17 17 HIS HB3 H 1 3.113 0.005 . 2 . . . . . 16 HIS HB3 . 50373 1 186 . 1 . 1 17 17 HIS HD2 H 1 7.044 0.001 . 1 . . . . . 16 HIS HD2 . 50373 1 187 . 1 . 1 17 17 HIS HE1 H 1 7.748 0.001 . 1 . . . . . 16 HIS HE1 . 50373 1 188 . 1 . 1 17 17 HIS CA C 13 57.522 0.000 . 1 . . . . . 16 HIS CA . 50373 1 189 . 1 . 1 17 17 HIS CB C 13 30.524 0.003 . 1 . . . . . 16 HIS CB . 50373 1 190 . 1 . 1 17 17 HIS CD2 C 13 120.289 0.000 . 1 . . . . . 16 HIS CD2 . 50373 1 191 . 1 . 1 17 17 HIS CE1 C 13 138.259 0.000 . 1 . . . . . 16 HIS CE1 . 50373 1 192 . 1 . 1 18 18 ALA H H 1 7.846 0.002 . 1 . . . . . 17 ALA H . 50373 1 193 . 1 . 1 18 18 ALA HA H 1 4.192 0.002 . 1 . . . . . 17 ALA HA . 50373 1 194 . 1 . 1 18 18 ALA HB1 H 1 1.315 0.003 . 1 . . . . . 17 ALA HB . 50373 1 195 . 1 . 1 18 18 ALA HB2 H 1 1.315 0.003 . 1 . . . . . 17 ALA HB . 50373 1 196 . 1 . 1 18 18 ALA HB3 H 1 1.315 0.003 . 1 . . . . . 17 ALA HB . 50373 1 197 . 1 . 1 18 18 ALA CA C 13 53.430 0.000 . 1 . . . . . 17 ALA CA . 50373 1 198 . 1 . 1 18 18 ALA CB C 13 18.514 0.000 . 1 . . . . . 17 ALA CB . 50373 1 199 . 1 . 1 19 19 PHE H H 1 7.928 0.002 . 1 . . . . . 18 PHE H . 50373 1 200 . 1 . 1 19 19 PHE HA H 1 4.595 0.003 . 1 . . . . . 18 PHE HA . 50373 1 201 . 1 . 1 19 19 PHE HB2 H 1 3.090 0.005 . 2 . . . . . 18 PHE HB2 . 50373 1 202 . 1 . 1 19 19 PHE HB3 H 1 3.235 0.003 . 2 . . . . . 18 PHE HB3 . 50373 1 203 . 1 . 1 19 19 PHE HD1 H 1 7.298 0.001 . 1 . . . . . 18 PHE HD1 . 50373 1 204 . 1 . 1 19 19 PHE HD2 H 1 7.298 0.001 . 1 . . . . . 18 PHE HD2 . 50373 1 205 . 1 . 1 19 19 PHE HE1 H 1 7.337 0.003 . 1 . . . . . 18 PHE HE1 . 50373 1 206 . 1 . 1 19 19 PHE HE2 H 1 7.337 0.003 . 1 . . . . . 18 PHE HE2 . 50373 1 207 . 1 . 1 19 19 PHE HZ H 1 7.275 0.000 . 1 . . . . . 18 PHE HZ . 50373 1 208 . 1 . 1 19 19 PHE CA C 13 58.069 0.000 . 1 . . . . . 18 PHE CA . 50373 1 209 . 1 . 1 19 19 PHE CB C 13 39.047 0.004 . 1 . . . . . 18 PHE CB . 50373 1 210 . 1 . 1 19 19 PHE CD1 C 13 131.661 0.000 . 1 . . . . . 18 PHE CD1 . 50373 1 211 . 1 . 1 19 19 PHE CD2 C 13 131.661 0.000 . 1 . . . . . 18 PHE CD2 . 50373 1 212 . 1 . 1 19 19 PHE CE1 C 13 131.285 0.000 . 1 . . . . . 18 PHE CE1 . 50373 1 213 . 1 . 1 19 19 PHE CE2 C 13 131.285 0.000 . 1 . . . . . 18 PHE CE2 . 50373 1 214 . 1 . 1 19 19 PHE CZ C 13 129.659 0.007 . 1 . . . . . 18 PHE CZ . 50373 1 215 . 1 . 1 20 20 ARG H H 1 7.839 0.002 . 1 . . . . . 19 ARG H . 50373 1 216 . 1 . 1 20 20 ARG HA H 1 4.292 0.001 . 1 . . . . . 19 ARG HA . 50373 1 217 . 1 . 1 20 20 ARG HB2 H 1 1.786 0.004 . 2 . . . . . 19 ARG HB2 . 50373 1 218 . 1 . 1 20 20 ARG HB3 H 1 1.913 0.003 . 2 . . . . . 19 ARG HB3 . 50373 1 219 . 1 . 1 20 20 ARG HG2 H 1 1.657 0.007 . 2 . . . . . 19 ARG HG2 . 50373 1 220 . 1 . 1 20 20 ARG HG3 H 1 1.657 0.007 . 2 . . . . . 19 ARG HG3 . 50373 1 221 . 1 . 1 20 20 ARG HD2 H 1 3.206 0.003 . 2 . . . . . 19 ARG HD2 . 50373 1 222 . 1 . 1 20 20 ARG HD3 H 1 3.206 0.003 . 2 . . . . . 19 ARG HD3 . 50373 1 223 . 1 . 1 20 20 ARG CA C 13 55.972 0.000 . 1 . . . . . 19 ARG CA . 50373 1 224 . 1 . 1 20 20 ARG CB C 13 30.683 0.000 . 1 . . . . . 19 ARG CB . 50373 1 225 . 1 . 1 20 20 ARG CG C 13 27.063 0.000 . 1 . . . . . 19 ARG CG . 50373 1 226 . 1 . 1 20 20 ARG CD C 13 43.291 0.000 . 1 . . . . . 19 ARG CD . 50373 1 227 . 1 . 1 21 21 NH2 HN1 H 1 6.907 0.002 . 2 . . . . . 20 NH2 HN1 . 50373 1 228 . 1 . 1 21 21 NH2 HN2 H 1 7.022 0.000 . 2 . . . . . 20 NH2 HN2 . 50373 1 stop_ save_