################################### # 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 52961 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name chemical-shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H COSY' . . . 52961 1 3 '2D 1H-1H TOCSY' . . . 52961 1 4 '2D 1H-1H NOESY' . . . 52961 1 5 '2D 1H-13C HSQC aliphatic' . . . 52961 1 6 '2D 1H-13C HSQC aromatic' . . . 52961 1 8 '2D 1H-1H COSY' . . . 52961 1 9 '2D 1H-1H TOCSY' . . . 52961 1 10 '2D 1H-1H NOESY' . . . 52961 1 11 '2D 1H-13C HSQC aliphatic' . . . 52961 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 3 $software_3 . . 52961 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 2.112 0.000 . 1 . . . . . 0 ACE Q1 . 52961 1 2 . 1 . 1 1 1 ACE H2 H 1 2.112 0.000 . 1 . . . . . 0 ACE Q1 . 52961 1 3 . 1 . 1 1 1 ACE H3 H 1 2.112 0.000 . 1 . . . . . 0 ACE Q1 . 52961 1 4 . 1 . 1 1 1 ACE C1 C 13 24.525 0.077 . 1 . . . . . 0 ACE C1 . 52961 1 5 . 1 . 1 2 2 GLN H H 1 8.350 0.003 . 1 . . . . . 1 GLN H . 52961 1 6 . 1 . 1 2 2 GLN HA H 1 4.286 0.006 . 1 . . . . . 1 GLN HA . 52961 1 7 . 1 . 1 2 2 GLN HB2 H 1 1.977 0.003 . 2 . . . . . 1 GLN HB2 . 52961 1 8 . 1 . 1 2 2 GLN HB3 H 1 2.085 0.002 . 2 . . . . . 1 GLN HB3 . 52961 1 9 . 1 . 1 2 2 GLN HG2 H 1 2.366 0.002 . 2 . . . . . 1 GLN HG2 . 52961 1 10 . 1 . 1 2 2 GLN HG3 H 1 2.366 0.002 . 2 . . . . . 1 GLN HG3 . 52961 1 11 . 1 . 1 2 2 GLN HE21 H 1 6.858 0.001 . 2 . . . . . 1 GLN HE21 . 52961 1 12 . 1 . 1 2 2 GLN HE22 H 1 7.599 0.000 . 2 . . . . . 1 GLN HE22 . 52961 1 13 . 1 . 1 2 2 GLN CB C 13 29.537 0.075 . 1 . . . . . 1 GLN CB . 52961 1 14 . 1 . 1 2 2 GLN CG C 13 33.856 0.075 . 1 . . . . . 1 GLN CG . 52961 1 15 . 1 . 1 3 3 GLU H H 1 8.624 0.002 . 1 . . . . . 2 GLU H . 52961 1 16 . 1 . 1 3 3 GLU HA H 1 4.276 0.006 . 1 . . . . . 2 GLU HA . 52961 1 17 . 1 . 1 3 3 GLU HB2 H 1 1.954 0.006 . 2 . . . . . 2 GLU HB2 . 52961 1 18 . 1 . 1 3 3 GLU HB3 H 1 2.050 0.004 . 2 . . . . . 2 GLU HB3 . 52961 1 19 . 1 . 1 3 3 GLU HG2 H 1 2.288 0.003 . 2 . . . . . 2 GLU HG2 . 52961 1 20 . 1 . 1 3 3 GLU HG3 H 1 2.288 0.003 . 2 . . . . . 2 GLU HG3 . 52961 1 21 . 1 . 1 3 3 GLU CB C 13 30.097 0.096 . 1 . . . . . 2 GLU CB . 52961 1 22 . 1 . 1 3 3 GLU CG C 13 36.106 0.062 . 1 . . . . . 2 GLU CG . 52961 1 23 . 1 . 1 4 4 GLU H H 1 8.527 0.002 . 1 . . . . . 3 GLU H . 52961 1 24 . 1 . 1 4 4 GLU HA H 1 4.276 0.003 . 1 . . . . . 3 GLU HA . 52961 1 25 . 1 . 1 4 4 GLU HB2 H 1 1.963 0.010 . 2 . . . . . 3 GLU HB2 . 52961 1 26 . 1 . 1 4 4 GLU HB3 H 1 2.043 0.004 . 2 . . . . . 3 GLU HB3 . 52961 1 27 . 1 . 1 4 4 GLU HG2 H 1 2.286 0.007 . 2 . . . . . 3 GLU HG2 . 52961 1 28 . 1 . 1 4 4 GLU HG3 H 1 2.286 0.007 . 2 . . . . . 3 GLU HG3 . 52961 1 29 . 1 . 1 4 4 GLU CB C 13 30.022 0.000 . 1 . . . . . 3 GLU CB . 52961 1 30 . 1 . 1 4 4 GLU CG C 13 36.117 0.072 . 1 . . . . . 3 GLU CG . 52961 1 31 . 1 . 1 5 5 VAL H H 1 8.200 0.001 . 1 . . . . . 4 VAL H . 52961 1 32 . 1 . 1 5 5 VAL HA H 1 4.032 0.006 . 1 . . . . . 4 VAL HA . 52961 1 33 . 1 . 1 5 5 VAL HB H 1 2.099 0.012 . 1 . . . . . 4 VAL HB . 52961 1 34 . 1 . 1 5 5 VAL HG11 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 35 . 1 . 1 5 5 VAL HG12 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 36 . 1 . 1 5 5 VAL HG13 H 1 0.942 0.005 . 2 . . . . . 4 VAL QG1 . 52961 1 37 . 1 . 1 5 5 VAL HG21 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 38 . 1 . 1 5 5 VAL HG22 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 39 . 1 . 1 5 5 VAL HG23 H 1 0.968 0.005 . 2 . . . . . 4 VAL QG2 . 52961 1 40 . 1 . 1 5 5 VAL CB C 13 32.377 0.093 . 1 . . . . . 4 VAL CB . 52961 1 41 . 1 . 1 5 5 VAL CG1 C 13 21.142 0.047 . 1 . . . . . 4 VAL CG1 . 52961 1 42 . 1 . 1 5 5 VAL CG2 C 13 21.008 0.003 . 1 . . . . . 4 VAL CG2 . 52961 1 43 . 1 . 1 6 6 SER H H 1 8.461 0.001 . 1 . . . . . 5 SER H . 52961 1 44 . 1 . 1 6 6 SER HA H 1 4.477 0.004 . 1 . . . . . 5 SER HA . 52961 1 45 . 1 . 1 6 6 SER HB2 H 1 3.916 0.006 . 2 . . . . . 5 SER HB2 . 52961 1 46 . 1 . 1 6 6 SER HB3 H 1 3.962 0.008 . 2 . . . . . 5 SER HB3 . 52961 1 47 . 1 . 1 6 6 SER CA C 13 58.754 0.000 . 1 . . . . . 5 SER CA . 52961 1 48 . 1 . 1 6 6 SER CB C 13 63.613 0.137 . 1 . . . . . 5 SER CB . 52961 1 49 . 1 . 1 7 7 VAL H H 1 8.171 0.007 . 1 . . . . . 6 VAL H . 52961 1 50 . 1 . 1 7 7 VAL HA H 1 3.984 0.007 . 1 . . . . . 6 VAL HA . 52961 1 51 . 1 . 1 7 7 VAL HB H 1 2.143 0.014 . 1 . . . . . 6 VAL HB . 52961 1 52 . 1 . 1 7 7 VAL HG11 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 53 . 1 . 1 7 7 VAL HG12 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 54 . 1 . 1 7 7 VAL HG13 H 1 0.924 0.006 . 2 . . . . . 6 VAL QG1 . 52961 1 55 . 1 . 1 7 7 VAL HG21 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 56 . 1 . 1 7 7 VAL HG22 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 57 . 1 . 1 7 7 VAL HG23 H 1 0.995 0.006 . 2 . . . . . 6 VAL QG2 . 52961 1 58 . 1 . 1 7 7 VAL CB C 13 32.398 0.248 . 1 . . . . . 6 VAL CB . 52961 1 59 . 1 . 1 7 7 VAL CG1 C 13 21.123 0.052 . 1 . . . . . 6 VAL CG1 . 52961 1 60 . 1 . 1 7 7 VAL CG2 C 13 21.325 0.040 . 1 . . . . . 6 VAL CG2 . 52961 1 61 . 1 . 1 8 8 ILE H H 1 7.966 0.003 . 1 . . . . . 7 ILE H . 52961 1 62 . 1 . 1 8 8 ILE HA H 1 3.925 0.000 . 1 . . . . . 7 ILE HA . 52961 1 63 . 1 . 1 8 8 ILE HB H 1 1.790 0.006 . 1 . . . . . 7 ILE HB . 52961 1 64 . 1 . 1 8 8 ILE HG12 H 1 1.123 0.003 . 2 . . . . . 7 ILE HG12 . 52961 1 65 . 1 . 1 8 8 ILE HG13 H 1 1.393 0.006 . 2 . . . . . 7 ILE HG13 . 52961 1 66 . 1 . 1 8 8 ILE HG21 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 67 . 1 . 1 8 8 ILE HG22 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 68 . 1 . 1 8 8 ILE HG23 H 1 0.835 0.006 . 1 . . . . . 7 ILE QG2 . 52961 1 69 . 1 . 1 8 8 ILE HD11 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 70 . 1 . 1 8 8 ILE HD12 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 71 . 1 . 1 8 8 ILE HD13 H 1 0.738 0.006 . 1 . . . . . 7 ILE QD1 . 52961 1 72 . 1 . 1 8 8 ILE CB C 13 37.827 0.000 . 1 . . . . . 7 ILE CB . 52961 1 73 . 1 . 1 8 8 ILE CG2 C 13 17.552 0.031 . 1 . . . . . 7 ILE CG2 . 52961 1 74 . 1 . 1 8 8 ILE CD1 C 13 12.732 0.036 . 1 . . . . . 7 ILE CD1 . 52961 1 75 . 1 . 1 9 9 ASP H H 1 8.120 0.005 . 1 . . . . . 8 ASP H . 52961 1 76 . 1 . 1 9 9 ASP HA H 1 4.434 0.006 . 1 . . . . . 8 ASP HA . 52961 1 77 . 1 . 1 9 9 ASP HB2 H 1 2.667 0.003 . 2 . . . . . 8 ASP HB2 . 52961 1 78 . 1 . 1 9 9 ASP HB3 H 1 2.667 0.003 . 2 . . . . . 8 ASP HB3 . 52961 1 79 . 1 . 1 9 9 ASP CB C 13 40.743 0.123 . 1 . . . . . 8 ASP CB . 52961 1 80 . 1 . 1 10 10 ALA H H 1 8.097 0.003 . 1 . . . . . 9 ALA H . 52961 1 81 . 1 . 1 10 10 ALA HA H 1 4.167 0.003 . 1 . . . . . 9 ALA HA . 52961 1 82 . 1 . 1 10 10 ALA HB1 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 83 . 1 . 1 10 10 ALA HB2 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 84 . 1 . 1 10 10 ALA HB3 H 1 1.463 0.004 . 1 . . . . . 9 ALA HB# . 52961 1 85 . 1 . 1 10 10 ALA CB C 13 18.502 0.058 . 1 . . . . . 9 ALA CB . 52961 1 86 . 1 . 1 11 11 LEU H H 1 8.044 0.001 . 1 . . . . . 10 LEU H . 52961 1 87 . 1 . 1 11 11 LEU HA H 1 4.219 0.003 . 1 . . . . . 10 LEU HA . 52961 1 88 . 1 . 1 11 11 LEU HB2 H 1 1.651 0.006 . 2 . . . . . 10 LEU HB2 . 52961 1 89 . 1 . 1 11 11 LEU HB3 H 1 1.758 0.003 . 2 . . . . . 10 LEU HB3 . 52961 1 90 . 1 . 1 11 11 LEU HG H 1 1.608 0.000 . 1 . . . . . 10 LEU HG . 52961 1 91 . 1 . 1 11 11 LEU HD11 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 92 . 1 . 1 11 11 LEU HD12 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 93 . 1 . 1 11 11 LEU HD13 H 1 0.853 0.000 . 2 . . . . . 10 LEU QD1 . 52961 1 94 . 1 . 1 11 11 LEU HD21 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 95 . 1 . 1 11 11 LEU HD22 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 96 . 1 . 1 11 11 LEU HD23 H 1 0.891 0.001 . 2 . . . . . 10 LEU QD2 . 52961 1 97 . 1 . 1 11 11 LEU CB C 13 41.901 0.035 . 1 . . . . . 10 LEU CB . 52961 1 98 . 1 . 1 11 11 LEU CG C 13 27.316 0.000 . 1 . . . . . 10 LEU CG . 52961 1 99 . 1 . 1 11 11 LEU CD1 C 13 23.204 0.057 . 1 . . . . . 10 LEU CD1 . 52961 1 100 . 1 . 1 11 11 LEU CD2 C 13 23.576 0.068 . 1 . . . . . 10 LEU CD2 . 52961 1 101 . 1 . 1 12 12 LEU HA H 1 4.161 0.000 . 1 . . . . . 11 LEU HA . 52961 1 102 . 1 . 1 12 12 LEU HB2 H 1 1.648 0.000 . 2 . . . . . 11 LEU HB2 . 52961 1 103 . 1 . 1 12 12 LEU HB3 H 1 1.740 0.000 . 2 . . . . . 11 LEU HB3 . 52961 1 104 . 1 . 1 12 12 LEU HD11 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 105 . 1 . 1 12 12 LEU HD12 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 106 . 1 . 1 12 12 LEU HD13 H 1 0.864 0.000 . 2 . . . . . 11 LEU QD1 . 52961 1 107 . 1 . 1 12 12 LEU HD21 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 108 . 1 . 1 12 12 LEU HD22 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 109 . 1 . 1 12 12 LEU HD23 H 1 0.914 0.000 . 2 . . . . . 11 LEU QD2 . 52961 1 110 . 1 . 1 12 12 LEU CA C 13 54.363 0.000 . 1 . . . . . 11 LEU CA . 52961 1 111 . 1 . 1 12 12 LEU CB C 13 42.041 0.003 . 1 . . . . . 11 LEU CB . 52961 1 112 . 1 . 1 12 12 LEU CD1 C 13 25.046 0.000 . 1 . . . . . 11 LEU CD1 . 52961 1 113 . 1 . 1 12 12 LEU CD2 C 13 25.298 0.000 . 1 . . . . . 11 LEU CD2 . 52961 1 114 . 1 . 1 13 13 ALA H H 1 7.975 0.001 . 1 . . . . . 12 ALA H . 52961 1 115 . 1 . 1 13 13 ALA HA H 1 4.134 0.002 . 1 . . . . . 12 ALA HA . 52961 1 116 . 1 . 1 13 13 ALA HB1 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 117 . 1 . 1 13 13 ALA HB2 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 118 . 1 . 1 13 13 ALA HB3 H 1 1.461 0.005 . 1 . . . . . 12 ALA HB# . 52961 1 119 . 1 . 1 13 13 ALA CB C 13 18.328 0.080 . 1 . . . . . 12 ALA CB . 52961 1 120 . 1 . 1 14 14 ASP H H 1 7.996 0.002 . 1 . . . . . 13 ASP H . 52961 1 121 . 1 . 1 14 14 ASP HA H 1 4.537 0.005 . 1 . . . . . 13 ASP HA . 52961 1 122 . 1 . 1 14 14 ASP HB2 H 1 2.791 0.008 . 2 . . . . . 13 ASP HB2 . 52961 1 123 . 1 . 1 14 14 ASP HB3 H 1 2.703 0.007 . 2 . . . . . 13 ASP HB3 . 52961 1 124 . 1 . 1 14 14 ASP CB C 13 40.758 0.137 . 1 . . . . . 13 ASP CB . 52961 1 125 . 1 . 1 15 15 ILE H H 1 7.973 0.006 . 1 . . . . . 14 ILE H . 52961 1 126 . 1 . 1 15 15 ILE HA H 1 3.909 0.008 . 1 . . . . . 14 ILE HA . 52961 1 127 . 1 . 1 15 15 ILE HB H 1 1.986 0.004 . 1 . . . . . 14 ILE HB . 52961 1 128 . 1 . 1 15 15 ILE HG12 H 1 1.175 0.003 . 2 . . . . . 14 ILE HG12 . 52961 1 129 . 1 . 1 15 15 ILE HG13 H 1 1.656 0.002 . 2 . . . . . 14 ILE HG13 . 52961 1 130 . 1 . 1 15 15 ILE HG21 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 131 . 1 . 1 15 15 ILE HG22 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 132 . 1 . 1 15 15 ILE HG23 H 1 0.904 0.004 . 1 . . . . . 14 ILE QG2 . 52961 1 133 . 1 . 1 15 15 ILE HD11 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 134 . 1 . 1 15 15 ILE HD12 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 135 . 1 . 1 15 15 ILE HD13 H 1 0.835 0.007 . 1 . . . . . 14 ILE QD1 . 52961 1 136 . 1 . 1 15 15 ILE CB C 13 38.042 0.065 . 1 . . . . . 14 ILE CB . 52961 1 137 . 1 . 1 15 15 ILE CG2 C 13 17.668 0.029 . 1 . . . . . 14 ILE CG2 . 52961 1 138 . 1 . 1 15 15 ILE CD1 C 13 13.468 0.023 . 1 . . . . . 14 ILE CD1 . 52961 1 139 . 1 . 1 16 16 ARG H H 1 8.260 0.002 . 1 . . . . . 15 ARG H . 52961 1 140 . 1 . 1 16 16 ARG HA H 1 4.065 0.002 . 1 . . . . . 15 ARG HA . 52961 1 141 . 1 . 1 17 17 LYS H H 1 7.987 0.002 . 1 . . . . . 16 LYS H . 52961 1 142 . 1 . 1 17 17 LYS HA H 1 4.198 0.003 . 1 . . . . . 16 LYS HA . 52961 1 143 . 1 . 1 17 17 LYS HB2 H 1 1.887 0.003 . 2 . . . . . 16 LYS HB2 . 52961 1 144 . 1 . 1 17 17 LYS HB3 H 1 1.887 0.003 . 2 . . . . . 16 LYS HB3 . 52961 1 145 . 1 . 1 17 17 LYS HG2 H 1 1.443 0.006 . 2 . . . . . 16 LYS HG2 . 52961 1 146 . 1 . 1 17 17 LYS HG3 H 1 1.549 0.004 . 2 . . . . . 16 LYS HG3 . 52961 1 147 . 1 . 1 17 17 LYS HD2 H 1 1.710 0.005 . 2 . . . . . 16 LYS HD2 . 52961 1 148 . 1 . 1 17 17 LYS HD3 H 1 1.710 0.005 . 2 . . . . . 16 LYS HD3 . 52961 1 149 . 1 . 1 17 17 LYS HE2 H 1 2.984 0.004 . 2 . . . . . 16 LYS HE2 . 52961 1 150 . 1 . 1 17 17 LYS HE3 H 1 2.984 0.004 . 2 . . . . . 16 LYS HE3 . 52961 1 151 . 1 . 1 17 17 LYS CB C 13 32.636 0.088 . 1 . . . . . 16 LYS CB . 52961 1 152 . 1 . 1 17 17 LYS CG C 13 25.000 0.046 . 1 . . . . . 16 LYS CG . 52961 1 153 . 1 . 1 17 17 LYS CD C 13 29.246 0.123 . 1 . . . . . 16 LYS CD . 52961 1 154 . 1 . 1 17 17 LYS CE C 13 42.004 0.167 . 1 . . . . . 16 LYS CE . 52961 1 155 . 1 . 1 18 18 GLY H H 1 8.129 0.001 . 1 . . . . . 17 GLY H . 52961 1 156 . 1 . 1 18 18 GLY HA2 H 1 3.890 0.003 . 2 . . . . . 17 GLY HA2 . 52961 1 157 . 1 . 1 18 18 GLY HA3 H 1 3.890 0.003 . 2 . . . . . 17 GLY HA3 . 52961 1 158 . 1 . 1 18 18 GLY CA C 13 46.034 0.000 . 1 . . . . . 17 GLY CA . 52961 1 159 . 1 . 1 19 19 PHE H H 1 8.065 0.002 . 1 . . . . . 18 PHE H . 52961 1 160 . 1 . 1 19 19 PHE HA H 1 4.437 0.002 . 1 . . . . . 18 PHE HA . 52961 1 161 . 1 . 1 19 19 PHE HB2 H 1 3.092 0.004 . 2 . . . . . 18 PHE HB2 . 52961 1 162 . 1 . 1 19 19 PHE HB3 H 1 3.160 0.006 . 2 . . . . . 18 PHE HB3 . 52961 1 163 . 1 . 1 19 19 PHE HD1 H 1 7.244 0.002 . 1 . . . . . 18 PHE HD1 . 52961 1 164 . 1 . 1 19 19 PHE HD2 H 1 7.244 0.002 . 1 . . . . . 18 PHE HD2 . 52961 1 165 . 1 . 1 19 19 PHE HE1 H 1 7.243 0.000 . 1 . . . . . 18 PHE HE1 . 52961 1 166 . 1 . 1 19 19 PHE HE2 H 1 7.243 0.000 . 1 . . . . . 18 PHE HE2 . 52961 1 167 . 1 . 1 19 19 PHE HZ H 1 7.284 0.005 . 1 . . . . . 18 PHE HZ . 52961 1 168 . 1 . 1 19 19 PHE CB C 13 39.276 0.011 . 1 . . . . . 18 PHE CB . 52961 1 169 . 1 . 1 19 19 PHE CD1 C 13 131.801 0.000 . 1 . . . . . 18 PHE CD1 . 52961 1 170 . 1 . 1 19 19 PHE CE1 C 13 131.634 0.000 . 1 . . . . . 18 PHE CE1 . 52961 1 171 . 1 . 1 19 19 PHE CZ C 13 131.440 0.000 . 1 . . . . . 18 PHE CZ . 52961 1 172 . 1 . 1 20 20 GLN H H 1 8.161 0.003 . 1 . . . . . 19 GLN H . 52961 1 173 . 1 . 1 20 20 GLN HA H 1 4.202 0.004 . 1 . . . . . 19 GLN HA . 52961 1 174 . 1 . 1 20 20 GLN HB2 H 1 2.076 0.015 . 2 . . . . . 19 GLN HB2 . 52961 1 175 . 1 . 1 20 20 GLN HB3 H 1 2.103 0.005 . 2 . . . . . 19 GLN HB3 . 52961 1 176 . 1 . 1 20 20 GLN HG2 H 1 2.379 0.005 . 2 . . . . . 19 GLN HG2 . 52961 1 177 . 1 . 1 20 20 GLN HG3 H 1 2.379 0.005 . 2 . . . . . 19 GLN HG3 . 52961 1 178 . 1 . 1 20 20 GLN HE21 H 1 6.883 0.001 . 2 . . . . . 19 GLN HE21 . 52961 1 179 . 1 . 1 20 20 GLN HE22 H 1 7.510 0.000 . 2 . . . . . 19 GLN HE22 . 52961 1 180 . 1 . 1 20 20 GLN CB C 13 29.133 0.000 . 1 . . . . . 19 GLN CB . 52961 1 181 . 1 . 1 20 20 GLN CG C 13 33.849 0.089 . 1 . . . . . 19 GLN CG . 52961 1 182 . 1 . 1 21 21 LEU H H 1 8.095 0.002 . 1 . . . . . 20 LEU H . 52961 1 183 . 1 . 1 21 21 LEU HA H 1 4.261 0.000 . 1 . . . . . 20 LEU HA . 52961 1 184 . 1 . 1 21 21 LEU HB2 H 1 1.609 0.002 . 2 . . . . . 20 LEU HB2 . 52961 1 185 . 1 . 1 21 21 LEU HB3 H 1 1.698 0.004 . 2 . . . . . 20 LEU HB3 . 52961 1 186 . 1 . 1 21 21 LEU HG H 1 1.677 0.001 . 1 . . . . . 20 LEU HG . 52961 1 187 . 1 . 1 21 21 LEU HD11 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 188 . 1 . 1 21 21 LEU HD12 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 189 . 1 . 1 21 21 LEU HD13 H 1 0.871 0.029 . 2 . . . . . 20 LEU QD1 . 52961 1 190 . 1 . 1 21 21 LEU HD21 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 191 . 1 . 1 21 21 LEU HD22 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 192 . 1 . 1 21 21 LEU HD23 H 1 0.929 0.005 . 2 . . . . . 20 LEU QD2 . 52961 1 193 . 1 . 1 21 21 LEU CB C 13 42.246 0.066 . 1 . . . . . 20 LEU CB . 52961 1 194 . 1 . 1 21 21 LEU CG C 13 27.093 0.037 . 1 . . . . . 20 LEU CG . 52961 1 195 . 1 . 1 21 21 LEU CD1 C 13 24.216 0.000 . 1 . . . . . 20 LEU CD1 . 52961 1 196 . 1 . 1 21 21 LEU CD2 C 13 24.992 0.000 . 1 . . . . . 20 LEU CD2 . 52961 1 197 . 1 . 1 22 22 ARG H H 1 8.043 0.000 . 1 . . . . . 21 ARG H . 52961 1 198 . 1 . 1 22 22 ARG HA H 1 4.270 0.006 . 1 . . . . . 21 ARG HA . 52961 1 199 . 1 . 1 22 22 ARG HB2 H 1 1.765 0.000 . 2 . . . . . 21 ARG HB2 . 52961 1 200 . 1 . 1 22 22 ARG HB3 H 1 1.765 0.000 . 2 . . . . . 21 ARG HB3 . 52961 1 201 . 1 . 1 22 22 ARG HG2 H 1 1.669 0.000 . 2 . . . . . 21 ARG HG2 . 52961 1 202 . 1 . 1 22 22 ARG HG3 H 1 1.669 0.000 . 2 . . . . . 21 ARG HG3 . 52961 1 203 . 1 . 1 22 22 ARG HD2 H 1 3.145 0.006 . 2 . . . . . 21 ARG HD2 . 52961 1 204 . 1 . 1 22 22 ARG HD3 H 1 3.145 0.006 . 2 . . . . . 21 ARG HD3 . 52961 1 205 . 1 . 1 22 22 ARG CB C 13 30.822 0.000 . 1 . . . . . 21 ARG CB . 52961 1 206 . 1 . 1 22 22 ARG CG C 13 27.285 0.000 . 1 . . . . . 21 ARG CG . 52961 1 207 . 1 . 1 22 22 ARG CD C 13 43.299 0.084 . 1 . . . . . 21 ARG CD . 52961 1 208 . 1 . 1 23 23 LYS H H 1 8.230 0.003 . 1 . . . . . 22 LYS H . 52961 1 209 . 1 . 1 23 23 LYS HA H 1 4.309 0.003 . 1 . . . . . 22 LYS HA . 52961 1 210 . 1 . 1 23 23 LYS HB2 H 1 1.763 0.005 . 2 . . . . . 22 LYS HB2 . 52961 1 211 . 1 . 1 23 23 LYS HB3 H 1 1.851 0.006 . 2 . . . . . 22 LYS HB3 . 52961 1 212 . 1 . 1 23 23 LYS HG2 H 1 1.394 0.006 . 2 . . . . . 22 LYS HG2 . 52961 1 213 . 1 . 1 23 23 LYS HG3 H 1 1.448 0.004 . 2 . . . . . 22 LYS HG3 . 52961 1 214 . 1 . 1 23 23 LYS HD2 H 1 1.673 0.003 . 2 . . . . . 22 LYS HD2 . 52961 1 215 . 1 . 1 23 23 LYS HD3 H 1 1.673 0.003 . 2 . . . . . 22 LYS HD3 . 52961 1 216 . 1 . 1 23 23 LYS HE2 H 1 2.985 0.003 . 2 . . . . . 22 LYS HE2 . 52961 1 217 . 1 . 1 23 23 LYS HE3 H 1 2.985 0.003 . 2 . . . . . 22 LYS HE3 . 52961 1 218 . 1 . 1 23 23 LYS CB C 13 32.853 0.089 . 1 . . . . . 22 LYS CB . 52961 1 219 . 1 . 1 23 23 LYS CG C 13 24.783 0.038 . 1 . . . . . 22 LYS CG . 52961 1 220 . 1 . 1 23 23 LYS CD C 13 29.048 0.109 . 1 . . . . . 22 LYS CD . 52961 1 221 . 1 . 1 23 23 LYS CE C 13 41.837 0.000 . 1 . . . . . 22 LYS CE . 52961 1 222 . 1 . 1 24 24 THR H H 1 8.087 0.002 . 1 . . . . . 23 THR H . 52961 1 223 . 1 . 1 24 24 THR HA H 1 4.305 0.003 . 1 . . . . . 23 THR HA . 52961 1 224 . 1 . 1 24 24 THR HB H 1 4.226 0.003 . 1 . . . . . 23 THR HB . 52961 1 225 . 1 . 1 24 24 THR HG21 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 226 . 1 . 1 24 24 THR HG22 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 227 . 1 . 1 24 24 THR HG23 H 1 1.216 0.003 . 1 . . . . . 23 THR QG2 . 52961 1 228 . 1 . 1 24 24 THR CA C 13 61.968 0.081 . 1 . . . . . 23 THR CA . 52961 1 229 . 1 . 1 24 24 THR CB C 13 69.826 0.000 . 1 . . . . . 23 THR CB . 52961 1 230 . 1 . 1 24 24 THR CG2 C 13 21.578 0.081 . 1 . . . . . 23 THR CG2 . 52961 1 231 . 1 . 1 25 25 ALA H H 1 8.288 0.002 . 1 . . . . . 24 ALA H . 52961 1 232 . 1 . 1 25 25 ALA HA H 1 4.327 0.005 . 1 . . . . . 24 ALA HA . 52961 1 233 . 1 . 1 25 25 ALA HB1 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 234 . 1 . 1 25 25 ALA HB2 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 235 . 1 . 1 25 25 ALA HB3 H 1 1.410 0.005 . 1 . . . . . 24 ALA HB# . 52961 1 236 . 1 . 1 25 25 ALA CA C 13 52.663 0.076 . 1 . . . . . 24 ALA CA . 52961 1 237 . 1 . 1 25 25 ALA CB C 13 19.148 0.091 . 1 . . . . . 24 ALA CB . 52961 1 238 . 1 . 1 26 26 ARG H H 1 8.257 0.002 . 1 . . . . . 25 ARG H . 52961 1 239 . 1 . 1 26 26 ARG HA H 1 4.278 0.004 . 1 . . . . . 25 ARG HA . 52961 1 240 . 1 . 1 26 26 ARG HB2 H 1 1.771 0.004 . 2 . . . . . 25 ARG HB2 . 52961 1 241 . 1 . 1 26 26 ARG HB3 H 1 1.876 0.004 . 2 . . . . . 25 ARG HB3 . 52961 1 242 . 1 . 1 26 26 ARG HG2 H 1 1.667 0.008 . 2 . . . . . 25 ARG HG2 . 52961 1 243 . 1 . 1 26 26 ARG HG3 H 1 1.667 0.008 . 2 . . . . . 25 ARG HG3 . 52961 1 244 . 1 . 1 26 26 ARG HD2 H 1 3.208 0.002 . 2 . . . . . 25 ARG HD2 . 52961 1 245 . 1 . 1 26 26 ARG HD3 H 1 3.208 0.002 . 2 . . . . . 25 ARG HD3 . 52961 1 246 . 1 . 1 26 26 ARG HE H 1 7.225 0.001 . 1 . . . . . 25 ARG HE . 52961 1 247 . 1 . 1 26 26 ARG CA C 13 56.711 0.000 . 1 . . . . . 25 ARG CA . 52961 1 248 . 1 . 1 26 26 ARG CB C 13 30.901 0.000 . 1 . . . . . 25 ARG CB . 52961 1 249 . 1 . 1 26 26 ARG CG C 13 27.238 0.014 . 1 . . . . . 25 ARG CG . 52961 1 250 . 1 . 1 26 26 ARG CD C 13 43.290 0.119 . 1 . . . . . 25 ARG CD . 52961 1 251 . 1 . 1 27 27 NH2 HN1 H 1 7.146 0.001 . 2 . . . . . 26 NH2 HN1 . 52961 1 252 . 1 . 1 27 27 NH2 HN2 H 1 7.543 0.001 . 2 . . . . . 26 NH2 HN2 . 52961 1 stop_ save_