################################### # 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 30323 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30323 1 2 '2D 1H-1H NOESY' . . . 30323 1 3 '2D 1H-15N HSQC' . . . 30323 1 4 '2D 1H-13C HSQC' . . . 30323 1 5 '2D DQF-COSY' . . . 30323 1 6 '2D 1H-1H E.COSY' . . . 30323 1 7 '2D 1H-1H TOCSY' . . . 30323 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 GLY HA2 H 1 4.126 0.003 . . . . . . A 1 GLY HA2 . 30323 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.845 0.000 . . . . . . A 1 GLY HA3 . 30323 1 3 . 1 . 1 1 1 GLY H H 1 8.212 0.000 . . . . . . A 1 GLY H1 . 30323 1 4 . 1 . 1 1 1 GLY CA C 13 47.865 0.009 . . . . . . A 1 GLY CA . 30323 1 5 . 1 . 1 1 1 GLY N N 15 108.389 0.000 . . . . . . A 1 GLY N . 30323 1 6 . 1 . 1 2 2 GLY H H 1 8.113 0.000 . . . . . . A 2 GLY H . 30323 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.000 . . . . . . A 2 GLY HA2 . 30323 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.962 0.000 . . . . . . A 2 GLY HA3 . 30323 1 9 . 1 . 1 2 2 GLY CA C 13 47.049 0.000 . . . . . . A 2 GLY CA . 30323 1 10 . 1 . 1 2 2 GLY N N 15 108.131 0.000 . . . . . . A 2 GLY N . 30323 1 11 . 1 . 1 3 3 VAL H H 1 8.468 0.000 . . . . . . A 3 VAL H . 30323 1 12 . 1 . 1 3 3 VAL HA H 1 4.059 0.000 . . . . . . A 3 VAL HA . 30323 1 13 . 1 . 1 3 3 VAL HB H 1 1.992 0.006 . . . . . . A 3 VAL HB . 30323 1 14 . 1 . 1 3 3 VAL HG11 H 1 0.949 0.001 . . . . . . A 3 VAL HG11 . 30323 1 15 . 1 . 1 3 3 VAL HG12 H 1 0.949 0.001 . . . . . . A 3 VAL HG12 . 30323 1 16 . 1 . 1 3 3 VAL HG13 H 1 0.949 0.001 . . . . . . A 3 VAL HG13 . 30323 1 17 . 1 . 1 3 3 VAL HG21 H 1 0.849 0.000 . . . . . . A 3 VAL HG21 . 30323 1 18 . 1 . 1 3 3 VAL HG22 H 1 0.849 0.000 . . . . . . A 3 VAL HG22 . 30323 1 19 . 1 . 1 3 3 VAL HG23 H 1 0.849 0.000 . . . . . . A 3 VAL HG23 . 30323 1 20 . 1 . 1 3 3 VAL CA C 13 65.053 0.000 . . . . . . A 3 VAL CA . 30323 1 21 . 1 . 1 3 3 VAL CB C 13 35.365 0.000 . . . . . . A 3 VAL CB . 30323 1 22 . 1 . 1 3 3 VAL CG1 C 13 23.344 0.000 . . . . . . A 3 VAL CG1 . 30323 1 23 . 1 . 1 3 3 VAL CG2 C 13 23.602 0.000 . . . . . . A 3 VAL CG2 . 30323 1 24 . 1 . 1 3 3 VAL N N 15 121.089 0.000 . . . . . . A 3 VAL N . 30323 1 25 . 1 . 1 4 4 CYS H H 1 8.687 0.001 . . . . . . A 4 CYS H . 30323 1 26 . 1 . 1 4 4 CYS HA H 1 5.142 0.001 . . . . . . A 4 CYS HA . 30323 1 27 . 1 . 1 4 4 CYS HB2 H 1 2.907 0.002 . . . . . . A 4 CYS HB2 . 30323 1 28 . 1 . 1 4 4 CYS HB3 H 1 2.898 0.000 . . . . . . A 4 CYS HB3 . 30323 1 29 . 1 . 1 4 4 CYS CA C 13 54.879 0.000 . . . . . . A 4 CYS CA . 30323 1 30 . 1 . 1 4 4 CYS CB C 13 43.714 0.000 . . . . . . A 4 CYS CB . 30323 1 31 . 1 . 1 4 4 CYS N N 15 126.567 0.000 . . . . . . A 4 CYS N . 30323 1 32 . 1 . 1 5 5 PRO HA H 1 4.449 0.000 . . . . . . A 5 PRO HA . 30323 1 33 . 1 . 1 5 5 PRO HB2 H 1 2.318 0.000 . . . . . . A 5 PRO HB2 . 30323 1 34 . 1 . 1 5 5 PRO HB3 H 1 2.331 0.000 . . . . . . A 5 PRO HB3 . 30323 1 35 . 1 . 1 5 5 PRO HG2 H 1 1.938 0.000 . . . . . . A 5 PRO HG2 . 30323 1 36 . 1 . 1 5 5 PRO HG3 H 1 2.042 0.000 . . . . . . A 5 PRO HG3 . 30323 1 37 . 1 . 1 5 5 PRO HD2 H 1 3.889 0.001 . . . . . . A 5 PRO HD2 . 30323 1 38 . 1 . 1 5 5 PRO HD3 H 1 3.835 0.001 . . . . . . A 5 PRO HD3 . 30323 1 39 . 1 . 1 5 5 PRO CA C 13 65.851 0.000 . . . . . . A 5 PRO CA . 30323 1 40 . 1 . 1 5 5 PRO CB C 13 35.185 0.000 . . . . . . A 5 PRO CB . 30323 1 41 . 1 . 1 5 5 PRO CG C 13 29.849 0.003 . . . . . . A 5 PRO CG . 30323 1 42 . 1 . 1 5 5 PRO CD C 13 54.112 0.005 . . . . . . A 5 PRO CD . 30323 1 43 . 1 . 1 6 6 LYS HA H 1 4.416 0.000 . . . . . . A 6 LYS HA . 30323 1 44 . 1 . 1 6 6 LYS HB2 H 1 1.655 0.001 . . . . . . A 6 LYS HB2 . 30323 1 45 . 1 . 1 6 6 LYS HB3 H 1 1.877 0.001 . . . . . . A 6 LYS HB3 . 30323 1 46 . 1 . 1 6 6 LYS HG2 H 1 1.358 0.000 . . . . . . A 6 LYS HG2 . 30323 1 47 . 1 . 1 6 6 LYS HG3 H 1 1.476 0.001 . . . . . . A 6 LYS HG3 . 30323 1 48 . 1 . 1 6 6 LYS HD2 H 1 1.699 0.000 . . . . . . A 6 LYS HD2 . 30323 1 49 . 1 . 1 6 6 LYS HD3 H 1 1.700 0.001 . . . . . . A 6 LYS HD3 . 30323 1 50 . 1 . 1 6 6 LYS HE2 H 1 3.016 0.000 . . . . . . A 6 LYS HE2 . 30323 1 51 . 1 . 1 6 6 LYS HE3 H 1 3.006 0.000 . . . . . . A 6 LYS HE3 . 30323 1 52 . 1 . 1 6 6 LYS HZ1 H 1 7.545 0.006 . . . . . . A 6 LYS HZ1 . 30323 1 53 . 1 . 1 6 6 LYS HZ2 H 1 7.545 0.006 . . . . . . A 6 LYS HZ2 . 30323 1 54 . 1 . 1 6 6 LYS HZ3 H 1 7.545 0.006 . . . . . . A 6 LYS HZ3 . 30323 1 55 . 1 . 1 6 6 LYS CA C 13 61.613 0.000 . . . . . . A 6 LYS CA . 30323 1 56 . 1 . 1 6 6 LYS CB C 13 33.994 0.006 . . . . . . A 6 LYS CB . 30323 1 57 . 1 . 1 6 6 LYS CG C 13 27.472 0.000 . . . . . . A 6 LYS CG . 30323 1 58 . 1 . 1 6 6 LYS CD C 13 31.491 0.000 . . . . . . A 6 LYS CD . 30323 1 59 . 1 . 1 6 6 LYS CE C 13 44.612 0.000 . . . . . . A 6 LYS CE . 30323 1 60 . 1 . 1 6 6 LYS NZ N 15 126.786 0.000 . . . . . . A 6 LYS NZ . 30323 1 61 . 1 . 1 7 7 ILE H H 1 7.653 0.001 . . . . . . A 7 ILE H . 30323 1 62 . 1 . 1 7 7 ILE HA H 1 4.424 0.001 . . . . . . A 7 ILE HA . 30323 1 63 . 1 . 1 7 7 ILE HB H 1 1.891 0.000 . . . . . . A 7 ILE HB . 30323 1 64 . 1 . 1 7 7 ILE HG12 H 1 1.130 0.000 . . . . . . A 7 ILE HG12 . 30323 1 65 . 1 . 1 7 7 ILE HG13 H 1 1.346 0.000 . . . . . . A 7 ILE HG13 . 30323 1 66 . 1 . 1 7 7 ILE HG21 H 1 0.881 0.002 . . . . . . A 7 ILE HG21 . 30323 1 67 . 1 . 1 7 7 ILE HG22 H 1 0.881 0.002 . . . . . . A 7 ILE HG22 . 30323 1 68 . 1 . 1 7 7 ILE HG23 H 1 0.881 0.002 . . . . . . A 7 ILE HG23 . 30323 1 69 . 1 . 1 7 7 ILE HD11 H 1 0.857 0.000 . . . . . . A 7 ILE HD11 . 30323 1 70 . 1 . 1 7 7 ILE HD12 H 1 0.857 0.000 . . . . . . A 7 ILE HD12 . 30323 1 71 . 1 . 1 7 7 ILE HD13 H 1 0.857 0.000 . . . . . . A 7 ILE HD13 . 30323 1 72 . 1 . 1 7 7 ILE CA C 13 62.905 0.000 . . . . . . A 7 ILE CA . 30323 1 73 . 1 . 1 7 7 ILE CB C 13 42.985 0.000 . . . . . . A 7 ILE CB . 30323 1 74 . 1 . 1 7 7 ILE CG1 C 13 29.330 0.000 . . . . . . A 7 ILE CG1 . 30323 1 75 . 1 . 1 7 7 ILE CG2 C 13 20.418 0.000 . . . . . . A 7 ILE CG2 . 30323 1 76 . 1 . 1 7 7 ILE CD1 C 13 16.446 0.000 . . . . . . A 7 ILE CD1 . 30323 1 77 . 1 . 1 7 7 ILE N N 15 120.283 0.000 . . . . . . A 7 ILE N . 30323 1 78 . 1 . 1 8 8 LEU H H 1 8.673 0.003 . . . . . . A 8 LEU H . 30323 1 79 . 1 . 1 8 8 LEU HA H 1 4.486 0.003 . . . . . . A 8 LEU HA . 30323 1 80 . 1 . 1 8 8 LEU HB2 H 1 1.558 0.000 . . . . . . A 8 LEU HB2 . 30323 1 81 . 1 . 1 8 8 LEU HB3 H 1 1.719 0.003 . . . . . . A 8 LEU HB3 . 30323 1 82 . 1 . 1 8 8 LEU HG H 1 1.494 0.000 . . . . . . A 8 LEU HG . 30323 1 83 . 1 . 1 8 8 LEU HD11 H 1 0.767 0.005 . . . . . . A 8 LEU HD11 . 30323 1 84 . 1 . 1 8 8 LEU HD12 H 1 0.767 0.005 . . . . . . A 8 LEU HD12 . 30323 1 85 . 1 . 1 8 8 LEU HD13 H 1 0.767 0.005 . . . . . . A 8 LEU HD13 . 30323 1 86 . 1 . 1 8 8 LEU HD21 H 1 0.755 0.000 . . . . . . A 8 LEU HD21 . 30323 1 87 . 1 . 1 8 8 LEU HD22 H 1 0.755 0.000 . . . . . . A 8 LEU HD22 . 30323 1 88 . 1 . 1 8 8 LEU HD23 H 1 0.755 0.000 . . . . . . A 8 LEU HD23 . 30323 1 89 . 1 . 1 8 8 LEU CA C 13 57.057 0.000 . . . . . . A 8 LEU CA . 30323 1 90 . 1 . 1 8 8 LEU CB C 13 44.168 0.003 . . . . . . A 8 LEU CB . 30323 1 91 . 1 . 1 8 8 LEU CG C 13 29.821 0.000 . . . . . . A 8 LEU CG . 30323 1 92 . 1 . 1 8 8 LEU CD1 C 13 27.358 0.000 . . . . . . A 8 LEU CD1 . 30323 1 93 . 1 . 1 8 8 LEU CD2 C 13 26.414 0.000 . . . . . . A 8 LEU CD2 . 30323 1 94 . 1 . 1 8 8 LEU N N 15 126.149 0.000 . . . . . . A 8 LEU N . 30323 1 95 . 1 . 1 9 9 GLN H H 1 8.700 0.000 . . . . . . A 9 GLN H . 30323 1 96 . 1 . 1 9 9 GLN HA H 1 4.574 0.002 . . . . . . A 9 GLN HA . 30323 1 97 . 1 . 1 9 9 GLN HB2 H 1 1.997 0.004 . . . . . . A 9 GLN HB2 . 30323 1 98 . 1 . 1 9 9 GLN HB3 H 1 1.745 0.003 . . . . . . A 9 GLN HB3 . 30323 1 99 . 1 . 1 9 9 GLN HG2 H 1 2.366 0.002 . . . . . . A 9 GLN HG2 . 30323 1 100 . 1 . 1 9 9 GLN HG3 H 1 2.469 0.004 . . . . . . A 9 GLN HG3 . 30323 1 101 . 1 . 1 9 9 GLN HE21 H 1 7.512 0.001 . . . . . . A 9 GLN HE21 . 30323 1 102 . 1 . 1 9 9 GLN HE22 H 1 6.994 0.001 . . . . . . A 9 GLN HE22 . 30323 1 103 . 1 . 1 9 9 GLN CA C 13 57.947 0.000 . . . . . . A 9 GLN CA . 30323 1 104 . 1 . 1 9 9 GLN CB C 13 34.393 0.003 . . . . . . A 9 GLN CB . 30323 1 105 . 1 . 1 9 9 GLN CG C 13 36.380 0.006 . . . . . . A 9 GLN CG . 30323 1 106 . 1 . 1 9 9 GLN NE2 N 15 112.568 0.002 . . . . . . A 9 GLN NE2 . 30323 1 107 . 1 . 1 10 10 ARG H H 1 8.735 0.002 . . . . . . A 10 ARG H . 30323 1 108 . 1 . 1 10 10 ARG HA H 1 4.476 0.002 . . . . . . A 10 ARG HA . 30323 1 109 . 1 . 1 10 10 ARG HB2 H 1 1.610 0.004 . . . . . . A 10 ARG HB2 . 30323 1 110 . 1 . 1 10 10 ARG HB3 H 1 1.688 0.001 . . . . . . A 10 ARG HB3 . 30323 1 111 . 1 . 1 10 10 ARG HG2 H 1 1.209 0.000 . . . . . . A 10 ARG HG2 . 30323 1 112 . 1 . 1 10 10 ARG HG3 H 1 1.211 0.002 . . . . . . A 10 ARG HG3 . 30323 1 113 . 1 . 1 10 10 ARG HD2 H 1 2.883 0.002 . . . . . . A 10 ARG HD2 . 30323 1 114 . 1 . 1 10 10 ARG HD3 H 1 2.973 0.007 . . . . . . A 10 ARG HD3 . 30323 1 115 . 1 . 1 10 10 ARG HE H 1 6.964 0.001 . . . . . . A 10 ARG HE . 30323 1 116 . 1 . 1 10 10 ARG CA C 13 58.398 0.000 . . . . . . A 10 ARG CA . 30323 1 117 . 1 . 1 10 10 ARG CB C 13 33.486 0.000 . . . . . . A 10 ARG CB . 30323 1 118 . 1 . 1 10 10 ARG CG C 13 30.493 0.000 . . . . . . A 10 ARG CG . 30323 1 119 . 1 . 1 10 10 ARG CD C 13 45.415 0.000 . . . . . . A 10 ARG CD . 30323 1 120 . 1 . 1 10 10 ARG N N 15 127.631 0.000 . . . . . . A 10 ARG N . 30323 1 121 . 1 . 1 10 10 ARG NE N 15 119.688 0.000 . . . . . . A 10 ARG NE . 30323 1 122 . 1 . 1 11 11 CYS H H 1 8.400 0.001 . . . . . . A 11 CYS H . 30323 1 123 . 1 . 1 11 11 CYS HA H 1 4.873 0.002 . . . . . . A 11 CYS HA . 30323 1 124 . 1 . 1 11 11 CYS HB2 H 1 3.026 0.006 . . . . . . A 11 CYS HB2 . 30323 1 125 . 1 . 1 11 11 CYS HB3 H 1 3.212 0.001 . . . . . . A 11 CYS HB3 . 30323 1 126 . 1 . 1 11 11 CYS CA C 13 56.748 0.000 . . . . . . A 11 CYS CA . 30323 1 127 . 1 . 1 11 11 CYS CB C 13 50.658 0.016 . . . . . . A 11 CYS CB . 30323 1 128 . 1 . 1 11 11 CYS N N 15 115.759 0.000 . . . . . . A 11 CYS N . 30323 1 129 . 1 . 1 12 12 ARG H H 1 9.446 0.001 . . . . . . A 12 ARG H . 30323 1 130 . 1 . 1 12 12 ARG HA H 1 4.470 0.002 . . . . . . A 12 ARG HA . 30323 1 131 . 1 . 1 12 12 ARG HB2 H 1 1.752 0.000 . . . . . . A 12 ARG HB2 . 30323 1 132 . 1 . 1 12 12 ARG HB3 H 1 1.900 0.003 . . . . . . A 12 ARG HB3 . 30323 1 133 . 1 . 1 12 12 ARG HG2 H 1 1.646 0.000 . . . . . . A 12 ARG HG2 . 30323 1 134 . 1 . 1 12 12 ARG HG3 H 1 1.649 0.000 . . . . . . A 12 ARG HG3 . 30323 1 135 . 1 . 1 12 12 ARG HD2 H 1 3.198 0.000 . . . . . . A 12 ARG HD2 . 30323 1 136 . 1 . 1 12 12 ARG HD3 H 1 3.211 0.001 . . . . . . A 12 ARG HD3 . 30323 1 137 . 1 . 1 12 12 ARG HE H 1 7.306 0.000 . . . . . . A 12 ARG HE . 30323 1 138 . 1 . 1 12 12 ARG CA C 13 58.854 0.000 . . . . . . A 12 ARG CA . 30323 1 139 . 1 . 1 12 12 ARG CB C 13 34.917 0.003 . . . . . . A 12 ARG CB . 30323 1 140 . 1 . 1 12 12 ARG CG C 13 29.762 0.000 . . . . . . A 12 ARG CG . 30323 1 141 . 1 . 1 12 12 ARG CD C 13 45.624 0.000 . . . . . . A 12 ARG CD . 30323 1 142 . 1 . 1 12 12 ARG N N 15 117.894 0.000 . . . . . . A 12 ARG N . 30323 1 143 . 1 . 1 12 12 ARG NE N 15 116.636 0.000 . . . . . . A 12 ARG NE . 30323 1 144 . 1 . 1 13 13 ARG H H 1 8.085 0.001 . . . . . . A 13 ARG H . 30323 1 145 . 1 . 1 13 13 ARG HA H 1 4.747 0.003 . . . . . . A 13 ARG HA . 30323 1 146 . 1 . 1 13 13 ARG HB2 H 1 1.812 0.002 . . . . . . A 13 ARG HB2 . 30323 1 147 . 1 . 1 13 13 ARG HB3 H 1 2.034 0.003 . . . . . . A 13 ARG HB3 . 30323 1 148 . 1 . 1 13 13 ARG HG2 H 1 1.583 0.002 . . . . . . A 13 ARG HG2 . 30323 1 149 . 1 . 1 13 13 ARG HG3 H 1 1.467 0.002 . . . . . . A 13 ARG HG3 . 30323 1 150 . 1 . 1 13 13 ARG HD3 H 1 3.149 0.003 . . . . . . A 13 ARG HD3 . 30323 1 151 . 1 . 1 13 13 ARG HE H 1 7.159 0.001 . . . . . . A 13 ARG HE . 30323 1 152 . 1 . 1 13 13 ARG CA C 13 56.426 0.000 . . . . . . A 13 ARG CA . 30323 1 153 . 1 . 1 13 13 ARG CB C 13 35.543 0.006 . . . . . . A 13 ARG CB . 30323 1 154 . 1 . 1 13 13 ARG CG C 13 28.348 0.004 . . . . . . A 13 ARG CG . 30323 1 155 . 1 . 1 13 13 ARG CD C 13 46.040 0.000 . . . . . . A 13 ARG CD . 30323 1 156 . 1 . 1 13 13 ARG N N 15 117.016 0.000 . . . . . . A 13 ARG N . 30323 1 157 . 1 . 1 13 13 ARG NE N 15 119.472 0.000 . . . . . . A 13 ARG NE . 30323 1 158 . 1 . 1 14 14 ASP H H 1 9.312 0.003 . . . . . . A 14 ASP H . 30323 1 159 . 1 . 1 14 14 ASP HA H 1 4.133 0.002 . . . . . . A 14 ASP HA . 30323 1 160 . 1 . 1 14 14 ASP HB2 H 1 3.013 0.001 . . . . . . A 14 ASP HB2 . 30323 1 161 . 1 . 1 14 14 ASP HB3 H 1 2.851 0.000 . . . . . . A 14 ASP HB3 . 30323 1 162 . 1 . 1 14 14 ASP CA C 13 60.965 0.000 . . . . . . A 14 ASP CA . 30323 1 163 . 1 . 1 14 14 ASP CB C 13 40.832 0.000 . . . . . . A 14 ASP CB . 30323 1 164 . 1 . 1 14 14 ASP N N 15 123.456 0.000 . . . . . . A 14 ASP N . 30323 1 165 . 1 . 1 15 15 SER H H 1 8.193 0.003 . . . . . . A 15 SER H . 30323 1 166 . 1 . 1 15 15 SER HA H 1 4.303 0.000 . . . . . . A 15 SER HA . 30323 1 167 . 1 . 1 15 15 SER HB2 H 1 3.842 0.002 . . . . . . A 15 SER HB2 . 30323 1 168 . 1 . 1 15 15 SER HB3 H 1 4.125 0.006 . . . . . . A 15 SER HB3 . 30323 1 169 . 1 . 1 15 15 SER CA C 13 62.689 0.000 . . . . . . A 15 SER CA . 30323 1 170 . 1 . 1 15 15 SER CB C 13 64.865 0.006 . . . . . . A 15 SER CB . 30323 1 171 . 1 . 1 15 15 SER N N 15 111.096 0.000 . . . . . . A 15 SER N . 30323 1 172 . 1 . 1 16 16 ASP H H 1 7.723 0.001 . . . . . . A 16 ASP H . 30323 1 173 . 1 . 1 16 16 ASP HA H 1 4.635 0.005 . . . . . . A 16 ASP HA . 30323 1 174 . 1 . 1 16 16 ASP HB2 H 1 3.058 0.000 . . . . . . A 16 ASP HB2 . 30323 1 175 . 1 . 1 16 16 ASP HB3 H 1 3.042 0.000 . . . . . . A 16 ASP HB3 . 30323 1 176 . 1 . 1 16 16 ASP CA C 13 58.295 0.000 . . . . . . A 16 ASP CA . 30323 1 177 . 1 . 1 16 16 ASP CB C 13 44.941 0.000 . . . . . . A 16 ASP CB . 30323 1 178 . 1 . 1 16 16 ASP N N 15 120.416 0.000 . . . . . . A 16 ASP N . 30323 1 179 . 1 . 1 17 17 CYS H H 1 8.073 0.002 . . . . . . A 17 CYS H . 30323 1 180 . 1 . 1 17 17 CYS HA H 1 4.989 0.001 . . . . . . A 17 CYS HA . 30323 1 181 . 1 . 1 17 17 CYS HB2 H 1 2.737 0.000 . . . . . . A 17 CYS HB2 . 30323 1 182 . 1 . 1 17 17 CYS HB3 H 1 2.854 0.001 . . . . . . A 17 CYS HB3 . 30323 1 183 . 1 . 1 17 17 CYS CA C 13 54.805 0.000 . . . . . . A 17 CYS CA . 30323 1 184 . 1 . 1 17 17 CYS CB C 13 43.255 0.002 . . . . . . A 17 CYS CB . 30323 1 185 . 1 . 1 17 17 CYS N N 15 117.535 0.000 . . . . . . A 17 CYS N . 30323 1 186 . 1 . 1 18 18 PRO HA H 1 4.642 0.002 . . . . . . A 18 PRO HA . 30323 1 187 . 1 . 1 18 18 PRO HB2 H 1 1.946 0.005 . . . . . . A 18 PRO HB2 . 30323 1 188 . 1 . 1 18 18 PRO HB3 H 1 2.323 0.000 . . . . . . A 18 PRO HB3 . 30323 1 189 . 1 . 1 18 18 PRO HG2 H 1 2.027 0.001 . . . . . . A 18 PRO HG2 . 30323 1 190 . 1 . 1 18 18 PRO HG3 H 1 2.111 0.002 . . . . . . A 18 PRO HG3 . 30323 1 191 . 1 . 1 18 18 PRO HD2 H 1 3.873 0.001 . . . . . . A 18 PRO HD2 . 30323 1 192 . 1 . 1 18 18 PRO HD3 H 1 3.424 0.001 . . . . . . A 18 PRO HD3 . 30323 1 193 . 1 . 1 18 18 PRO CA C 13 64.868 0.000 . . . . . . A 18 PRO CA . 30323 1 194 . 1 . 1 18 18 PRO CB C 13 35.131 0.000 . . . . . . A 18 PRO CB . 30323 1 195 . 1 . 1 18 18 PRO CG C 13 30.111 0.000 . . . . . . A 18 PRO CG . 30323 1 196 . 1 . 1 18 18 PRO CD C 13 52.613 0.000 . . . . . . A 18 PRO CD . 30323 1 197 . 1 . 1 19 19 GLY H H 1 8.484 0.001 . . . . . . A 19 GLY H . 30323 1 198 . 1 . 1 19 19 GLY HA2 H 1 3.845 0.000 . . . . . . A 19 GLY HA2 . 30323 1 199 . 1 . 1 19 19 GLY HA3 H 1 3.790 0.000 . . . . . . A 19 GLY HA3 . 30323 1 200 . 1 . 1 19 19 GLY CA C 13 49.928 0.002 . . . . . . A 19 GLY CA . 30323 1 201 . 1 . 1 19 19 GLY N N 15 106.507 0.000 . . . . . . A 19 GLY N . 30323 1 202 . 1 . 1 20 20 ALA H H 1 8.412 0.001 . . . . . . A 20 ALA H . 30323 1 203 . 1 . 1 20 20 ALA HA H 1 4.498 0.006 . . . . . . A 20 ALA HA . 30323 1 204 . 1 . 1 20 20 ALA HB1 H 1 1.409 0.001 . . . . . . A 20 ALA HB1 . 30323 1 205 . 1 . 1 20 20 ALA HB2 H 1 1.409 0.001 . . . . . . A 20 ALA HB2 . 30323 1 206 . 1 . 1 20 20 ALA HB3 H 1 1.409 0.001 . . . . . . A 20 ALA HB3 . 30323 1 207 . 1 . 1 20 20 ALA CA C 13 54.363 0.000 . . . . . . A 20 ALA CA . 30323 1 208 . 1 . 1 20 20 ALA CB C 13 21.029 0.000 . . . . . . A 20 ALA CB . 30323 1 209 . 1 . 1 20 20 ALA N N 15 125.076 0.000 . . . . . . A 20 ALA N . 30323 1 210 . 1 . 1 21 21 CYS H H 1 8.231 0.002 . . . . . . A 21 CYS H . 30323 1 211 . 1 . 1 21 21 CYS HA H 1 4.700 0.000 . . . . . . A 21 CYS HA . 30323 1 212 . 1 . 1 21 21 CYS HB2 H 1 3.232 0.001 . . . . . . A 21 CYS HB2 . 30323 1 213 . 1 . 1 21 21 CYS HB3 H 1 3.308 0.001 . . . . . . A 21 CYS HB3 . 30323 1 214 . 1 . 1 21 21 CYS CA C 13 58.739 0.000 . . . . . . A 21 CYS CA . 30323 1 215 . 1 . 1 21 21 CYS CB C 13 48.237 0.000 . . . . . . A 21 CYS CB . 30323 1 216 . 1 . 1 21 21 CYS N N 15 117.272 0.000 . . . . . . A 21 CYS N . 30323 1 217 . 1 . 1 22 22 ILE H H 1 9.042 0.003 . . . . . . A 22 ILE H . 30323 1 218 . 1 . 1 22 22 ILE HA H 1 4.426 0.001 . . . . . . A 22 ILE HA . 30323 1 219 . 1 . 1 22 22 ILE HB H 1 1.931 0.001 . . . . . . A 22 ILE HB . 30323 1 220 . 1 . 1 22 22 ILE HG12 H 1 0.982 0.001 . . . . . . A 22 ILE HG12 . 30323 1 221 . 1 . 1 22 22 ILE HG13 H 1 1.095 0.001 . . . . . . A 22 ILE HG13 . 30323 1 222 . 1 . 1 22 22 ILE HG21 H 1 0.871 0.002 . . . . . . A 22 ILE HG21 . 30323 1 223 . 1 . 1 22 22 ILE HG22 H 1 0.871 0.002 . . . . . . A 22 ILE HG22 . 30323 1 224 . 1 . 1 22 22 ILE HG23 H 1 0.871 0.002 . . . . . . A 22 ILE HG23 . 30323 1 225 . 1 . 1 22 22 ILE HD11 H 1 0.829 0.002 . . . . . . A 22 ILE HD11 . 30323 1 226 . 1 . 1 22 22 ILE HD12 H 1 0.829 0.002 . . . . . . A 22 ILE HD12 . 30323 1 227 . 1 . 1 22 22 ILE HD13 H 1 0.829 0.002 . . . . . . A 22 ILE HD13 . 30323 1 228 . 1 . 1 22 22 ILE CA C 13 58.321 0.000 . . . . . . A 22 ILE CA . 30323 1 229 . 1 . 1 22 22 ILE CB C 13 43.967 0.000 . . . . . . A 22 ILE CB . 30323 1 230 . 1 . 1 22 22 ILE CG1 C 13 28.660 0.005 . . . . . . A 22 ILE CG1 . 30323 1 231 . 1 . 1 22 22 ILE CG2 C 13 22.087 0.000 . . . . . . A 22 ILE CG2 . 30323 1 232 . 1 . 1 22 22 ILE CD1 C 13 17.011 0.000 . . . . . . A 22 ILE CD1 . 30323 1 233 . 1 . 1 22 22 ILE N N 15 113.188 0.000 . . . . . . A 22 ILE N . 30323 1 234 . 1 . 1 23 23 CYS H H 1 8.943 0.001 . . . . . . A 23 CYS H . 30323 1 235 . 1 . 1 23 23 CYS HA H 1 4.980 0.001 . . . . . . A 23 CYS HA . 30323 1 236 . 1 . 1 23 23 CYS HB2 H 1 2.815 0.001 . . . . . . A 23 CYS HB2 . 30323 1 237 . 1 . 1 23 23 CYS HB3 H 1 2.506 0.002 . . . . . . A 23 CYS HB3 . 30323 1 238 . 1 . 1 23 23 CYS CA C 13 57.626 0.000 . . . . . . A 23 CYS CA . 30323 1 239 . 1 . 1 23 23 CYS CB C 13 40.790 0.005 . . . . . . A 23 CYS CB . 30323 1 240 . 1 . 1 23 23 CYS N N 15 120.395 0.000 . . . . . . A 23 CYS N . 30323 1 241 . 1 . 1 24 24 ARG H H 1 8.143 0.002 . . . . . . A 24 ARG H . 30323 1 242 . 1 . 1 24 24 ARG HA H 1 4.347 0.001 . . . . . . A 24 ARG HA . 30323 1 243 . 1 . 1 24 24 ARG HB2 H 1 2.072 0.002 . . . . . . A 24 ARG HB2 . 30323 1 244 . 1 . 1 24 24 ARG HB3 H 1 2.526 0.002 . . . . . . A 24 ARG HB3 . 30323 1 245 . 1 . 1 24 24 ARG HG2 H 1 1.757 0.001 . . . . . . A 24 ARG HG2 . 30323 1 246 . 1 . 1 24 24 ARG HG3 H 1 1.633 0.001 . . . . . . A 24 ARG HG3 . 30323 1 247 . 1 . 1 24 24 ARG HD2 H 1 3.261 0.001 . . . . . . A 24 ARG HD2 . 30323 1 248 . 1 . 1 24 24 ARG HD3 H 1 3.269 0.003 . . . . . . A 24 ARG HD3 . 30323 1 249 . 1 . 1 24 24 ARG HE H 1 6.910 0.001 . . . . . . A 24 ARG HE . 30323 1 250 . 1 . 1 24 24 ARG CA C 13 59.074 0.000 . . . . . . A 24 ARG CA . 30323 1 251 . 1 . 1 24 24 ARG CB C 13 33.795 0.001 . . . . . . A 24 ARG CB . 30323 1 252 . 1 . 1 24 24 ARG CG C 13 30.513 0.004 . . . . . . A 24 ARG CG . 30323 1 253 . 1 . 1 24 24 ARG CD C 13 45.936 0.000 . . . . . . A 24 ARG CD . 30323 1 254 . 1 . 1 24 24 ARG N N 15 128.615 0.000 . . . . . . A 24 ARG N . 30323 1 255 . 1 . 1 24 24 ARG NE N 15 118.194 0.000 . . . . . . A 24 ARG NE . 30323 1 256 . 1 . 1 25 25 GLY H H 1 8.899 0.001 . . . . . . A 25 GLY H . 30323 1 257 . 1 . 1 25 25 GLY HA2 H 1 3.945 0.000 . . . . . . A 25 GLY HA2 . 30323 1 258 . 1 . 1 25 25 GLY HA3 H 1 3.944 0.001 . . . . . . A 25 GLY HA3 . 30323 1 259 . 1 . 1 25 25 GLY CA C 13 49.467 0.000 . . . . . . A 25 GLY CA . 30323 1 260 . 1 . 1 25 25 GLY N N 15 108.243 0.000 . . . . . . A 25 GLY N . 30323 1 261 . 1 . 1 26 26 ASN H H 1 7.811 0.001 . . . . . . A 26 ASN H . 30323 1 262 . 1 . 1 26 26 ASN HA H 1 4.722 0.004 . . . . . . A 26 ASN HA . 30323 1 263 . 1 . 1 26 26 ASN HB2 H 1 2.880 0.002 . . . . . . A 26 ASN HB2 . 30323 1 264 . 1 . 1 26 26 ASN HB3 H 1 3.342 0.001 . . . . . . A 26 ASN HB3 . 30323 1 265 . 1 . 1 26 26 ASN HD21 H 1 7.562 0.000 . . . . . . A 26 ASN HD21 . 30323 1 266 . 1 . 1 26 26 ASN HD22 H 1 6.596 0.002 . . . . . . A 26 ASN HD22 . 30323 1 267 . 1 . 1 26 26 ASN CA C 13 54.841 0.000 . . . . . . A 26 ASN CA . 30323 1 268 . 1 . 1 26 26 ASN CB C 13 39.628 0.004 . . . . . . A 26 ASN CB . 30323 1 269 . 1 . 1 26 26 ASN N N 15 115.744 0.000 . . . . . . A 26 ASN N . 30323 1 270 . 1 . 1 26 26 ASN ND2 N 15 108.550 0.002 . . . . . . A 26 ASN ND2 . 30323 1 271 . 1 . 1 27 27 GLY H H 1 8.410 0.001 . . . . . . A 27 GLY H . 30323 1 272 . 1 . 1 27 27 GLY HA2 H 1 3.717 0.002 . . . . . . A 27 GLY HA2 . 30323 1 273 . 1 . 1 27 27 GLY HA3 H 1 4.013 0.000 . . . . . . A 27 GLY HA3 . 30323 1 274 . 1 . 1 27 27 GLY CA C 13 48.990 0.006 . . . . . . A 27 GLY CA . 30323 1 275 . 1 . 1 27 27 GLY N N 15 107.308 0.000 . . . . . . A 27 GLY N . 30323 1 276 . 1 . 1 28 28 TYR H H 1 7.306 0.003 . . . . . . A 28 TYR H . 30323 1 277 . 1 . 1 28 28 TYR HA H 1 5.277 0.001 . . . . . . A 28 TYR HA . 30323 1 278 . 1 . 1 28 28 TYR HB2 H 1 3.062 0.001 . . . . . . A 28 TYR HB2 . 30323 1 279 . 1 . 1 28 28 TYR HB3 H 1 2.661 0.001 . . . . . . A 28 TYR HB3 . 30323 1 280 . 1 . 1 28 28 TYR HD1 H 1 6.858 0.004 . . . . . . A 28 TYR HD1 . 30323 1 281 . 1 . 1 28 28 TYR HD2 H 1 6.858 0.004 . . . . . . A 28 TYR HD2 . 30323 1 282 . 1 . 1 28 28 TYR HE1 H 1 6.713 0.003 . . . . . . A 28 TYR HE1 . 30323 1 283 . 1 . 1 28 28 TYR HE2 H 1 6.713 0.003 . . . . . . A 28 TYR HE2 . 30323 1 284 . 1 . 1 28 28 TYR CA C 13 59.768 0.000 . . . . . . A 28 TYR CA . 30323 1 285 . 1 . 1 28 28 TYR CB C 13 44.323 0.013 . . . . . . A 28 TYR CB . 30323 1 286 . 1 . 1 28 28 TYR N N 15 119.752 0.000 . . . . . . A 28 TYR N . 30323 1 287 . 1 . 1 29 29 CYS H H 1 8.810 0.001 . . . . . . A 29 CYS H . 30323 1 288 . 1 . 1 29 29 CYS HA H 1 5.393 0.001 . . . . . . A 29 CYS HA . 30323 1 289 . 1 . 1 29 29 CYS HB2 H 1 2.831 0.001 . . . . . . A 29 CYS HB2 . 30323 1 290 . 1 . 1 29 29 CYS HB3 H 1 3.168 0.000 . . . . . . A 29 CYS HB3 . 30323 1 291 . 1 . 1 29 29 CYS CA C 13 58.256 0.000 . . . . . . A 29 CYS CA . 30323 1 292 . 1 . 1 29 29 CYS CB C 13 43.567 0.000 . . . . . . A 29 CYS CB . 30323 1 293 . 1 . 1 29 29 CYS N N 15 120.709 0.000 . . . . . . A 29 CYS N . 30323 1 294 . 1 . 1 30 30 GLY H H 1 9.791 0.001 . . . . . . A 30 GLY H . 30323 1 295 . 1 . 1 30 30 GLY HA2 H 1 4.544 0.000 . . . . . . A 30 GLY HA2 . 30323 1 296 . 1 . 1 30 30 GLY HA3 H 1 3.943 0.003 . . . . . . A 30 GLY HA3 . 30323 1 297 . 1 . 1 30 30 GLY CA C 13 48.319 0.001 . . . . . . A 30 GLY CA . 30323 1 298 . 1 . 1 30 30 GLY N N 15 109.587 0.000 . . . . . . A 30 GLY N . 30323 1 299 . 1 . 1 31 31 SER H H 1 8.836 0.001 . . . . . . A 31 SER H . 30323 1 300 . 1 . 1 31 31 SER HA H 1 4.544 0.001 . . . . . . A 31 SER HA . 30323 1 301 . 1 . 1 31 31 SER HB2 H 1 3.912 0.000 . . . . . . A 31 SER HB2 . 30323 1 302 . 1 . 1 31 31 SER HB3 H 1 3.983 0.001 . . . . . . A 31 SER HB3 . 30323 1 303 . 1 . 1 31 31 SER CA C 13 62.296 0.000 . . . . . . A 31 SER CA . 30323 1 304 . 1 . 1 31 31 SER CB C 13 66.662 0.003 . . . . . . A 31 SER CB . 30323 1 305 . 1 . 1 31 31 SER N N 15 115.963 0.000 . . . . . . A 31 SER N . 30323 1 306 . 1 . 1 32 32 GLY H H 1 9.100 0.001 . . . . . . A 32 GLY H . 30323 1 307 . 1 . 1 32 32 GLY HA2 H 1 4.420 0.001 . . . . . . A 32 GLY HA2 . 30323 1 308 . 1 . 1 32 32 GLY HA3 H 1 3.896 0.001 . . . . . . A 32 GLY HA3 . 30323 1 309 . 1 . 1 32 32 GLY CA C 13 47.285 0.000 . . . . . . A 32 GLY CA . 30323 1 310 . 1 . 1 32 32 GLY N N 15 111.351 0.000 . . . . . . A 32 GLY N . 30323 1 311 . 1 . 1 33 33 SER H H 1 8.671 0.003 . . . . . . A 33 SER H . 30323 1 312 . 1 . 1 33 33 SER HA H 1 4.462 0.001 . . . . . . A 33 SER HA . 30323 1 313 . 1 . 1 33 33 SER HB2 H 1 3.914 0.005 . . . . . . A 33 SER HB2 . 30323 1 314 . 1 . 1 33 33 SER HB3 H 1 3.906 0.000 . . . . . . A 33 SER HB3 . 30323 1 315 . 1 . 1 33 33 SER CA C 13 61.763 0.000 . . . . . . A 33 SER CA . 30323 1 316 . 1 . 1 33 33 SER CB C 13 66.205 0.000 . . . . . . A 33 SER CB . 30323 1 317 . 1 . 1 33 33 SER N N 15 115.915 0.000 . . . . . . A 33 SER N . 30323 1 318 . 1 . 1 34 34 ASP H H 1 8.599 0.001 . . . . . . A 34 ASP H . 30323 1 319 . 1 . 1 34 34 ASP HA H 1 4.819 0.002 . . . . . . A 34 ASP HA . 30323 1 320 . 1 . 1 34 34 ASP HB2 H 1 2.949 0.010 . . . . . . A 34 ASP HB2 . 30323 1 321 . 1 . 1 34 34 ASP HB3 H 1 2.903 0.001 . . . . . . A 34 ASP HB3 . 30323 1 322 . 1 . 1 34 34 ASP CA C 13 55.696 0.000 . . . . . . A 34 ASP CA . 30323 1 323 . 1 . 1 34 34 ASP CB C 13 41.190 0.004 . . . . . . A 34 ASP CB . 30323 1 324 . 1 . 1 34 34 ASP N N 15 119.573 0.000 . . . . . . A 34 ASP N . 30323 1 stop_ save_