################################### # 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 15555 _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 . _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 NOESY' . . . 15555 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 $CNS . . 15555 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 2 2 GLN H H 1 7.383 0.004 . 1 . . . . 2 Q HN . 15555 1 2 . 1 1 2 2 GLN HA H 1 4.528 0.003 . 1 . . . . 2 Q HA . 15555 1 3 . 1 1 2 2 GLN HB2 H 1 3.077 0.004 . 1 . . . . 2 Q HB . 15555 1 4 . 1 1 2 2 GLN HB3 H 1 3.077 0.004 . 1 . . . . 2 Q HB . 15555 1 5 . 1 1 3 3 PHE H H 1 8.341 0.006 . 1 . . . . 3 F HN . 15555 1 6 . 1 1 3 3 PHE HA H 1 4.579 0.002 . 1 . . . . 3 F HA . 15555 1 7 . 1 1 3 3 PHE HB2 H 1 3.008 0.08 . 2 . . . . 3 F HB# . 15555 1 8 . 1 1 3 3 PHE HB3 H 1 3.008 0.08 . 2 . . . . 3 F HB# . 15555 1 9 . 1 1 3 3 PHE HD1 H 1 7.178 0.003 . 1 . . . . 3 F HD . 15555 1 10 . 1 1 3 3 PHE HD2 H 1 7.178 0.003 . 1 . . . . 3 F HD . 15555 1 11 . 1 1 4 4 GLY H H 1 8.274 0.005 . 1 . . . . 4 G HN . 15555 1 12 . 1 1 4 4 GLY HA2 H 1 3.782 0.005 . 1 . . . . 4 G HA . 15555 1 13 . 1 1 4 4 GLY HA3 H 1 3.782 0.005 . 1 . . . . 4 G HA . 15555 1 14 . 1 1 5 5 LEU H H 1 7.937 0.001 . 1 . . . . 5 L HN . 15555 1 15 . 1 1 5 5 LEU HA H 1 4.123 0.001 . 1 . . . . 5 L HA . 15555 1 16 . 1 1 5 5 LEU HB2 H 1 1.378 0.006 . 1 . . . . 5 L HB . 15555 1 17 . 1 1 5 5 LEU HB3 H 1 1.378 0.006 . 1 . . . . 5 L HB . 15555 1 18 . 1 1 5 5 LEU HG H 1 1.295 0.007 . 1 . . . . 5 L HG . 15555 1 19 . 1 1 6 6 PHE H H 1 8.101 0.003 . 1 . . . . 6 F HN . 15555 1 20 . 1 1 6 6 PHE HA H 1 4.394 0.001 . 1 . . . . 6 F HA . 15555 1 21 . 1 1 6 6 PHE HB2 H 1 3.005 0.092 . 2 . . . . 6 F HB# . 15555 1 22 . 1 1 6 6 PHE HB3 H 1 3.005 0.092 . 2 . . . . 6 F HB# . 15555 1 23 . 1 1 6 6 PHE HD1 H 1 7.128 0.001 . 3 . . . . 6 F HD# . 15555 1 24 . 1 1 6 6 PHE HD2 H 1 7.128 0.001 . 3 . . . . 6 F HD# . 15555 1 25 . 1 1 7 7 SER H H 1 8 0.001 . 1 . . . . 7 S HN . 15555 1 26 . 1 1 7 7 SER HA H 1 4.224 0.002 . 1 . . . . 7 S HA . 15555 1 27 . 1 1 7 7 SER HB2 H 1 3.729 0.004 . 1 . . . . 7 S HB2 . 15555 1 28 . 1 1 7 7 SER HB3 H 1 3.723 0.021 . 2 . . . . 7 S HB3 . 15555 1 29 . 1 1 8 8 LYS H H 1 7.915 0.002 . 1 . . . . 8 K HN . 15555 1 30 . 1 1 8 8 LYS HA H 1 4.2 0.006 . 1 . . . . 8 K HA . 15555 1 31 . 1 1 8 8 LYS HB2 H 1 1.676 0.003 . 1 . . . . 8 K HB . 15555 1 32 . 1 1 8 8 LYS HB3 H 1 1.676 0.003 . 1 . . . . 8 K HB . 15555 1 33 . 1 1 8 8 LYS HG2 H 1 1.501 0.144 . 2 . . . . 8 K HG# . 15555 1 34 . 1 1 8 8 LYS HG3 H 1 1.501 0.144 . 2 . . . . 8 K HG# . 15555 1 35 . 1 1 9 9 TYR H H 1 7.768 0.002 . 1 . . . . 9 Y HN . 15555 1 36 . 1 1 9 9 TYR HA H 1 4.821 0.001 . 1 . . . . 9 Y HA . 15555 1 37 . 1 1 9 9 TYR HB2 H 1 2.834 0.066 . 2 . . . . 9 Y HB# . 15555 1 38 . 1 1 9 9 TYR HB3 H 1 2.834 0.066 . 2 . . . . 9 Y HB# . 15555 1 39 . 1 1 9 9 TYR HD1 H 1 6.94 0.004 . 3 . . . . 9 Y HD# . 15555 1 40 . 1 1 9 9 TYR HD2 H 1 6.94 0.004 . 3 . . . . 9 Y HD# . 15555 1 41 . 1 1 9 9 TYR HE1 H 1 6.752 0.003 . 3 . . . . 9 Y HE# . 15555 1 42 . 1 1 9 9 TYR HE2 H 1 6.752 0.003 . 3 . . . . 9 Y HE# . 15555 1 43 . 1 1 10 10 ARG H H 1 8.602 0.004 . 1 . . . . 10 R HN . 15555 1 44 . 1 1 10 10 ARG HA H 1 4.584 0.003 . 1 . . . . 10 R HA . 15555 1 45 . 1 1 10 10 ARG HB2 H 1 1.698 0.007 . 1 . . . . 10 R HB . 15555 1 46 . 1 1 10 10 ARG HB3 H 1 1.698 0.007 . 1 . . . . 10 R HB . 15555 1 47 . 1 1 10 10 ARG HD2 H 1 3.077 0.003 . 2 . . . . 10 R HD# . 15555 1 48 . 1 1 10 10 ARG HD3 H 1 3.077 0.003 . 2 . . . . 10 R HD# . 15555 1 49 . 1 1 10 10 ARG HG2 H 1 1.472 0.004 . 1 . . . . 10 R HG . 15555 1 50 . 1 1 10 10 ARG HG3 H 1 1.472 0.004 . 1 . . . . 10 R HG . 15555 1 51 . 1 1 10 10 ARG HH11 H 1 7.007 0.004 . 1 . . . . 10 R HH11 . 15555 1 52 . 1 1 11 11 THR H H 1 8.902 0.003 . 1 . . . . 11 T HN . 15555 1 53 . 1 1 11 11 THR HA H 1 4.494 0.003 . 1 . . . . 11 T HA . 15555 1 54 . 1 1 11 11 THR HB H 1 4.033 0.011 . 1 . . . . 11 T HB . 15555 1 55 . 1 1 11 11 THR HG21 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 56 . 1 1 11 11 THR HG22 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 57 . 1 1 11 11 THR HG23 H 1 1.27 0.005 . 1 . . . . 11 T HG . 15555 1 58 . 1 1 12 12 PRO HA H 1 4.21 0.006 . 1 . . . . 12 P HA . 15555 1 59 . 1 1 12 12 PRO HB2 H 1 1.886 0.002 . 1 . . . . 12 P HB . 15555 1 60 . 1 1 12 12 PRO HB3 H 1 1.886 0.002 . 1 . . . . 12 P HB . 15555 1 61 . 1 1 13 13 ASN H H 1 8.202 0.004 . 1 . . . . 13 N HN . 15555 1 62 . 1 1 13 13 ASN HA H 1 4.858 0.004 . 1 . . . . 13 N HA . 15555 1 63 . 1 1 13 13 ASN HB2 H 1 2.811 0.109 . 2 . . . . 13 N HB# . 15555 1 64 . 1 1 13 13 ASN HB3 H 1 2.811 0.109 . 2 . . . . 13 N HB# . 15555 1 65 . 1 1 13 13 ASN HD21 H 1 7.142 0.384 . 2 . . . . 13 N QD2 . 15555 1 66 . 1 1 13 13 ASN HD22 H 1 7.142 0.384 . 2 . . . . 13 N QD2 . 15555 1 67 . 1 1 14 14 CYS H H 1 8.282 0.002 . 1 . . . . 14 C HN . 15555 1 68 . 1 1 14 14 CYS HA H 1 5.035 0.002 . 1 . . . . 14 C HA . 15555 1 69 . 1 1 14 14 CYS HB2 H 1 3.157 0.315 . 2 . . . . 14 C HB# . 15555 1 70 . 1 1 14 14 CYS HB3 H 1 3.157 0.315 . 2 . . . . 14 C HB# . 15555 1 71 . 1 1 15 15 SER H H 1 8.318 0.001 . 1 . . . . 15 S HN . 15555 1 72 . 1 1 15 15 SER HA H 1 4.066 0.003 . 1 . . . . 15 S HA . 15555 1 73 . 1 1 15 15 SER HB2 H 1 3.856 0.002 . 1 . . . . 15 S HB . 15555 1 74 . 1 1 15 15 SER HB3 H 1 3.856 0.002 . 1 . . . . 15 S HB . 15555 1 75 . 1 1 16 16 GLN H H 1 7.327 0.001 . 1 . . . . 16 Q HN . 15555 1 76 . 1 1 16 16 GLN HA H 1 4.031 0.003 . 1 . . . . 16 Q HA . 15555 1 77 . 1 1 16 16 GLN HB2 H 1 1.359 0.206 . 2 . . . . 16 Q HB# . 15555 1 78 . 1 1 16 16 GLN HB3 H 1 1.359 0.206 . 2 . . . . 16 Q HB# . 15555 1 79 . 1 1 16 16 GLN HE21 H 1 7.038 0.221 . 2 . . . . 16 Q QE2 . 15555 1 80 . 1 1 16 16 GLN HE22 H 1 7.038 0.221 . 2 . . . . 16 Q QE2 . 15555 1 81 . 1 1 16 16 GLN HG2 H 1 1.6 0.096 . 2 . . . . 16 Q HG# . 15555 1 82 . 1 1 16 16 GLN HG3 H 1 1.6 0.096 . 2 . . . . 16 Q HG# . 15555 1 83 . 1 1 17 17 TYR H H 1 7.125 0.005 . 1 . . . . 17 Y HN . 15555 1 84 . 1 1 17 17 TYR HA H 1 4.771 0.004 . 1 . . . . 17 Y HA . 15555 1 85 . 1 1 17 17 TYR HB2 H 1 3.122 0.333 . 2 . . . . 17 Y HB# . 15555 1 86 . 1 1 17 17 TYR HB3 H 1 3.122 0.333 . 2 . . . . 17 Y HB# . 15555 1 87 . 1 1 17 17 TYR HD1 H 1 7.159 0.002 . 3 . . . . 17 Y HD# . 15555 1 88 . 1 1 17 17 TYR HD2 H 1 7.159 0.002 . 3 . . . . 17 Y HD# . 15555 1 89 . 1 1 17 17 TYR HE1 H 1 6.707 0.002 . 3 . . . . 17 Y HE# . 15555 1 90 . 1 1 17 17 TYR HE2 H 1 6.707 0.002 . 3 . . . . 17 Y HE# . 15555 1 91 . 1 1 18 18 ARG H H 1 8.137 0.002 . 1 . . . . 18 R HN . 15555 1 92 . 1 1 18 18 ARG HA H 1 4.298 0.003 . 1 . . . . 18 R HA . 15555 1 93 . 1 1 18 18 ARG HB2 H 1 1.643 0.001 . 1 . . . . 18 R HB2 . 15555 1 94 . 1 1 18 18 ARG HB3 H 1 1.519 0.002 . 1 . . . . 18 R HB3 . 15555 1 95 . 1 1 18 18 ARG HD2 H 1 3.118 0.004 . 2 . . . . 18 R HD# . 15555 1 96 . 1 1 18 18 ARG HD3 H 1 3.118 0.004 . 2 . . . . 18 R HD# . 15555 1 97 . 1 1 18 18 ARG HG2 H 1 1.319 0.001 . 2 . . . . 18 R HG# . 15555 1 98 . 1 1 18 18 ARG HG3 H 1 1.319 0.001 . 2 . . . . 18 R HG# . 15555 1 99 . 1 1 19 19 LEU H H 1 8 0.001 . 1 . . . . 19 L HN . 15555 1 100 . 1 1 19 19 LEU HA H 1 4.628 0.003 . 1 . . . . 19 L HA . 15555 1 101 . 1 1 19 19 LEU HB2 H 1 1.75 0.002 . 1 . . . . 19 L HB . 15555 1 102 . 1 1 19 19 LEU HB3 H 1 1.75 0.002 . 1 . . . . 19 L HB . 15555 1 103 . 1 1 19 19 LEU HD11 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 104 . 1 1 19 19 LEU HD12 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 105 . 1 1 19 19 LEU HD13 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 106 . 1 1 19 19 LEU HD21 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 107 . 1 1 19 19 LEU HD22 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 108 . 1 1 19 19 LEU HD23 H 1 0.905 0.006 . 2 . . . . 19 L HD# . 15555 1 109 . 1 1 19 19 LEU HG H 1 1.597 0.029 . 1 . . . . 19 L HG . 15555 1 110 . 1 1 20 20 PRO HA H 1 4.311 0.004 . 1 . . . . 20 P HA . 15555 1 111 . 1 1 20 20 PRO HB2 H 1 2.189 0.011 . 1 . . . . 20 P HB . 15555 1 112 . 1 1 20 20 PRO HB3 H 1 2.189 0.011 . 1 . . . . 20 P HB . 15555 1 113 . 1 1 20 20 PRO HD2 H 1 3.658 0.053 . 2 . . . . 20 P HD# . 15555 1 114 . 1 1 20 20 PRO HD3 H 1 3.658 0.053 . 2 . . . . 20 P HD# . 15555 1 115 . 1 1 20 20 PRO HG2 H 1 1.845 0.005 . 1 . . . . 20 P HG . 15555 1 116 . 1 1 20 20 PRO HG3 H 1 1.845 0.005 . 1 . . . . 20 P HG . 15555 1 117 . 1 1 21 21 GLY H H 1 7.61 0.002 . 1 . . . . 21 G HN . 15555 1 118 . 1 1 21 21 GLY HA2 H 1 3.903 0.067 . 2 . . . . 21 G HA# . 15555 1 119 . 1 1 21 21 GLY HA3 H 1 3.903 0.067 . 2 . . . . 21 G HA# . 15555 1 120 . 1 1 22 22 CYS H H 1 8.25 0.004 . 1 . . . . 22 C HN . 15555 1 121 . 1 1 22 22 CYS HA H 1 5.245 0.005 . 1 . . . . 22 C HA . 15555 1 122 . 1 1 22 22 CYS HB2 H 1 2.663 0.178 . 2 . . . . 22 C HB# . 15555 1 123 . 1 1 22 22 CYS HB3 H 1 2.663 0.178 . 2 . . . . 22 C HB# . 15555 1 124 . 1 1 23 23 PRO HA H 1 4.394 0.004 . 1 . . . . 23 P HA . 15555 1 125 . 1 1 23 23 PRO HB2 H 1 1.659 0.006 . 2 . . . . 23 P HB# . 15555 1 126 . 1 1 23 23 PRO HB3 H 1 1.659 0.006 . 2 . . . . 23 P HB# . 15555 1 127 . 1 1 23 23 PRO HD2 H 1 3.664 0.234 . 2 . . . . 23 P HD# . 15555 1 128 . 1 1 23 23 PRO HD3 H 1 3.664 0.234 . 2 . . . . 23 P HD# . 15555 1 129 . 1 1 23 23 PRO HG2 H 1 2.169 0.135 . 2 . . . . 23 P HG# . 15555 1 130 . 1 1 23 23 PRO HG3 H 1 2.169 0.135 . 2 . . . . 23 P HG# . 15555 1 131 . 1 1 24 24 ARG H H 1 8.583 0.002 . 1 . . . . 24 R HN . 15555 1 132 . 1 1 24 24 ARG HA H 1 4.147 0.005 . 1 . . . . 24 R HA . 15555 1 133 . 1 1 24 24 ARG HB2 H 1 1.811 0.007 . 1 . . . . 24 R HB . 15555 1 134 . 1 1 24 24 ARG HB3 H 1 1.811 0.007 . 1 . . . . 24 R HB . 15555 1 135 . 1 1 24 24 ARG HG2 H 1 1.575 0.047 . 2 . . . . 24 R HG# . 15555 1 136 . 1 1 24 24 ARG HG3 H 1 1.575 0.047 . 2 . . . . 24 R HG# . 15555 1 137 . 1 1 25 25 HIS H H 1 7.302 0.002 . 1 . . . . 25 H HN . 15555 1 138 . 1 1 25 25 HIS HA H 1 4.519 0.004 . 1 . . . . 25 H HA . 15555 1 139 . 1 1 25 25 HIS HB2 H 1 3.08 0.005 . 1 . . . . 25 H HB . 15555 1 140 . 1 1 25 25 HIS HB3 H 1 3.08 0.005 . 1 . . . . 25 H HB . 15555 1 141 . 1 1 25 25 HIS HD2 H 1 7.156 0.004 . 1 . . . . 25 H HD2 . 15555 1 142 . 1 1 26 26 PHE H H 1 8.873 0.003 . 1 . . . . 26 F HN . 15555 1 143 . 1 1 26 26 PHE HA H 1 4.61 0.002 . 1 . . . . 26 F HA . 15555 1 144 . 1 1 26 26 PHE HB2 H 1 2.986 0.006 . 1 . . . . 26 F HB . 15555 1 145 . 1 1 26 26 PHE HB3 H 1 2.986 0.006 . 1 . . . . 26 F HB . 15555 1 146 . 1 1 26 26 PHE HD1 H 1 7.246 0.004 . 3 . . . . 26 F HD# . 15555 1 147 . 1 1 26 26 PHE HD2 H 1 7.246 0.004 . 3 . . . . 26 F HD# . 15555 1 148 . 1 1 26 26 PHE HE1 H 1 7.271 0.004 . 3 . . . . 26 F HE# . 15555 1 149 . 1 1 26 26 PHE HE2 H 1 7.271 0.004 . 3 . . . . 26 F HE# . 15555 1 150 . 1 1 27 27 ASN H H 1 8.579 0.002 . 1 . . . . 27 N HN . 15555 1 151 . 1 1 27 27 ASN HA H 1 4.741 0.002 . 1 . . . . 27 N HA . 15555 1 152 . 1 1 27 27 ASN HB2 H 1 2.567 0.155 . 2 . . . . 27 N HB# . 15555 1 153 . 1 1 27 27 ASN HB3 H 1 2.567 0.155 . 2 . . . . 27 N HB# . 15555 1 154 . 1 1 27 27 ASN HD21 H 1 7.183 0.323 . 2 . . . . 27 N QD2 . 15555 1 155 . 1 1 27 27 ASN HD22 H 1 7.183 0.323 . 2 . . . . 27 N QD2 . 15555 1 156 . 1 1 28 28 PRO HA H 1 4.453 0.001 . 1 . . . . 28 P HA . 15555 1 157 . 1 1 28 28 PRO HB2 H 1 1.565 0.006 . 1 . . . . 28 P HB2 . 15555 1 158 . 1 1 28 28 PRO HB3 H 1 1.513 0.05 . 2 . . . . 28 P HB3 . 15555 1 159 . 1 1 28 28 PRO HD2 H 1 3.238 0.002 . 2 . . . . 28 P HD# . 15555 1 160 . 1 1 28 28 PRO HD3 H 1 3.238 0.002 . 2 . . . . 28 P HD# . 15555 1 161 . 1 1 28 28 PRO HG2 H 1 0.995 0.132 . 2 . . . . 28 P HG# . 15555 1 162 . 1 1 28 28 PRO HG3 H 1 0.995 0.132 . 2 . . . . 28 P HG# . 15555 1 163 . 1 1 29 29 VAL H H 1 8.082 0.004 . 1 . . . . 29 V HN . 15555 1 164 . 1 1 29 29 VAL HA H 1 4.621 0.001 . 1 . . . . 29 V HA . 15555 1 165 . 1 1 29 29 VAL HB H 1 2.002 0.004 . 1 . . . . 29 V HB . 15555 1 166 . 1 1 29 29 VAL HG11 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 167 . 1 1 29 29 VAL HG12 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 168 . 1 1 29 29 VAL HG13 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 169 . 1 1 29 29 VAL HG21 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 170 . 1 1 29 29 VAL HG22 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 171 . 1 1 29 29 VAL HG23 H 1 0.706 0.135 . 2 . . . . 29 V HG# . 15555 1 172 . 1 1 30 30 CYS H H 1 8.303 0.003 . 1 . . . . 30 C HN . 15555 1 173 . 1 1 30 30 CYS HA H 1 5.212 0.002 . 1 . . . . 30 C HA . 15555 1 174 . 1 1 30 30 CYS HB2 H 1 2.699 0.1 . 2 . . . . 30 C HB# . 15555 1 175 . 1 1 30 30 CYS HB3 H 1 2.699 0.1 . 2 . . . . 30 C HB# . 15555 1 176 . 1 1 31 31 GLY H H 1 9.261 0.001 . 1 . . . . 31 G HN . 15555 1 177 . 1 1 31 31 GLY HA2 H 1 4.457 0.551 . 2 . . . . 31 G HA# . 15555 1 178 . 1 1 31 31 GLY HA3 H 1 4.457 0.551 . 2 . . . . 31 G HA# . 15555 1 179 . 1 1 32 32 SER H H 1 8.992 0.001 . 1 . . . . 32 S HN . 15555 1 180 . 1 1 32 32 SER HA H 1 3.885 0.003 . 1 . . . . 32 S HA . 15555 1 181 . 1 1 32 32 SER HB2 H 1 3.613 0.396 . 2 . . . . 32 S HB# . 15555 1 182 . 1 1 32 32 SER HB3 H 1 3.613 0.396 . 2 . . . . 32 S HB# . 15555 1 183 . 1 1 33 33 ASP H H 1 8.252 0.003 . 1 . . . . 33 D HN . 15555 1 184 . 1 1 33 33 ASP HA H 1 4.455 0.003 . 1 . . . . 33 D HA . 15555 1 185 . 1 1 33 33 ASP HB2 H 1 2.859 0.225 . 2 . . . . 33 D HB# . 15555 1 186 . 1 1 33 33 ASP HB3 H 1 2.859 0.225 . 2 . . . . 33 D HB# . 15555 1 187 . 1 1 34 34 MET H H 1 8.849 0.002 . 1 . . . . 34 M HN . 15555 1 188 . 1 1 34 34 MET HA H 1 4.249 0.004 . 1 . . . . 34 M HA . 15555 1 189 . 1 1 34 34 MET HB2 H 1 2.229 0.004 . 2 . . . . 34 M HB# . 15555 1 190 . 1 1 34 34 MET HB3 H 1 2.229 0.004 . 2 . . . . 34 M HB# . 15555 1 191 . 1 1 35 35 SER H H 1 7.388 0.003 . 1 . . . . 35 S HN . 15555 1 192 . 1 1 35 35 SER HA H 1 4.568 0.004 . 1 . . . . 35 S HA . 15555 1 193 . 1 1 35 35 SER HB2 H 1 3.398 0.136 . 2 . . . . 35 S HB# . 15555 1 194 . 1 1 35 35 SER HB3 H 1 3.398 0.136 . 2 . . . . 35 S HB# . 15555 1 195 . 1 1 36 36 THR H H 1 8.453 0.051 . 1 . . . . 36 T HN . 15555 1 196 . 1 1 36 36 THR HA H 1 4.68 0.004 . 1 . . . . 36 T HA . 15555 1 197 . 1 1 36 36 THR HB H 1 3.886 0.001 . 1 . . . . 36 T HB . 15555 1 198 . 1 1 36 36 THR HG21 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 199 . 1 1 36 36 THR HG22 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 200 . 1 1 36 36 THR HG23 H 1 1.05 0.002 . 1 . . . . 36 T HG . 15555 1 201 . 1 1 37 37 TYR H H 1 9.204 0.004 . 1 . . . . 37 Y HN . 15555 1 202 . 1 1 37 37 TYR HA H 1 4.368 0.006 . 1 . . . . 37 Y HA . 15555 1 203 . 1 1 37 37 TYR HB2 H 1 2.663 0.21 . 2 . . . . 37 Y HB# . 15555 1 204 . 1 1 37 37 TYR HB3 H 1 2.663 0.21 . 2 . . . . 37 Y HB# . 15555 1 205 . 1 1 37 37 TYR HD1 H 1 6.854 0.002 . 3 . . . . 37 Y HD# . 15555 1 206 . 1 1 37 37 TYR HD2 H 1 6.854 0.002 . 3 . . . . 37 Y HD# . 15555 1 207 . 1 1 37 37 TYR HE1 H 1 6.977 0.001 . 3 . . . . 37 Y HE# . 15555 1 208 . 1 1 37 37 TYR HE2 H 1 6.977 0.001 . 3 . . . . 37 Y HE# . 15555 1 209 . 1 1 38 38 ALA H H 1 8.682 0.001 . 1 . . . . 38 A HN . 15555 1 210 . 1 1 38 38 ALA HA H 1 4.6 0.007 . 1 . . . . 38 A HA . 15555 1 211 . 1 1 38 38 ALA HB1 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 212 . 1 1 38 38 ALA HB2 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 213 . 1 1 38 38 ALA HB3 H 1 2.668 0.148 . 1 . . . . 38 A HB# . 15555 1 214 . 1 1 39 39 ASN H H 1 8.654 0.002 . 1 . . . . 39 N HN . 15555 1 215 . 1 1 39 39 ASN HA H 1 4.625 0.004 . 1 . . . . 39 N HA . 15555 1 216 . 1 1 39 39 ASN HD21 H 1 7.163 0.285 . 2 . . . . 39 N QD2 . 15555 1 217 . 1 1 39 39 ASN HD22 H 1 7.163 0.285 . 2 . . . . 39 N QD2 . 15555 1 218 . 1 1 40 40 GLU H H 1 8.314 0.004 . 1 . . . . 40 E HN . 15555 1 219 . 1 1 40 40 GLU HA H 1 4.334 0.002 . 1 . . . . 40 E HA . 15555 1 220 . 1 1 40 40 GLU HB2 H 1 2.542 0.004 . 1 . . . . 40 E HB . 15555 1 221 . 1 1 40 40 GLU HB3 H 1 2.542 0.004 . 1 . . . . 40 E HB . 15555 1 222 . 1 1 40 40 GLU HG2 H 1 3.001 0.006 . 1 . . . . 40 E HG . 15555 1 223 . 1 1 40 40 GLU HG3 H 1 3.001 0.006 . 1 . . . . 40 E HG . 15555 1 224 . 1 1 41 41 CYS H H 1 8.213 0.006 . 1 . . . . 41 C HN . 15555 1 225 . 1 1 41 41 CYS HA H 1 3.783 0.008 . 1 . . . . 41 C HA . 15555 1 226 . 1 1 41 41 CYS HB2 H 1 1.335 0.004 . 1 . . . . 41 C HB . 15555 1 227 . 1 1 41 41 CYS HB3 H 1 1.335 0.004 . 1 . . . . 41 C HB . 15555 1 228 . 1 1 42 42 THR H H 1 8.282 0.001 . 1 . . . . 42 T HN . 15555 1 229 . 1 1 42 42 THR HA H 1 4.314 0.003 . 1 . . . . 42 T HA . 15555 1 230 . 1 1 42 42 THR HG21 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 231 . 1 1 42 42 THR HG22 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 232 . 1 1 42 42 THR HG23 H 1 1.337 0.003 . 1 . . . . 42 T HG . 15555 1 233 . 1 1 43 43 LEU H H 1 7.235 0.005 . 1 . . . . 43 L HN . 15555 1 234 . 1 1 43 43 LEU HA H 1 3.364 0.002 . 1 . . . . 43 L HA . 15555 1 235 . 1 1 43 43 LEU HB2 H 1 1.439 0.343 . 2 . . . . 43 L HB# . 15555 1 236 . 1 1 43 43 LEU HB3 H 1 1.439 0.343 . 2 . . . . 43 L HB# . 15555 1 237 . 1 1 43 43 LEU HD11 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 238 . 1 1 43 43 LEU HD12 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 239 . 1 1 43 43 LEU HD13 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 240 . 1 1 43 43 LEU HD21 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 241 . 1 1 43 43 LEU HD22 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 242 . 1 1 43 43 LEU HD23 H 1 0.332 0.161 . 2 . . . . 43 L HD# . 15555 1 243 . 1 1 43 43 LEU HG H 1 0.794 0.005 . 1 . . . . 43 L HG . 15555 1 244 . 1 1 44 44 CYS H H 1 8.325 0.001 . 1 . . . . 44 C HN . 15555 1 245 . 1 1 44 44 CYS HA H 1 4.225 0.005 . 1 . . . . 44 C HA . 15555 1 246 . 1 1 44 44 CYS HB2 H 1 3.038 0.127 . 2 . . . . 44 C HB# . 15555 1 247 . 1 1 44 44 CYS HB3 H 1 3.038 0.127 . 2 . . . . 44 C HB# . 15555 1 248 . 1 1 45 45 MET H H 1 8.336 0.002 . 1 . . . . 45 M HN . 15555 1 249 . 1 1 45 45 MET HA H 1 4.136 0.005 . 1 . . . . 45 M HA . 15555 1 250 . 1 1 45 45 MET HB2 H 1 2.055 0.022 . 1 . . . . 45 M HB . 15555 1 251 . 1 1 45 45 MET HB3 H 1 2.055 0.022 . 1 . . . . 45 M HB . 15555 1 252 . 1 1 45 45 MET HG2 H 1 2.36 0.143 . 2 . . . . 45 M HG# . 15555 1 253 . 1 1 45 45 MET HG3 H 1 2.36 0.143 . 2 . . . . 45 M HG# . 15555 1 254 . 1 1 46 46 LYS H H 1 7.558 0.002 . 1 . . . . 46 K HN . 15555 1 255 . 1 1 46 46 LYS HA H 1 4.152 0.005 . 1 . . . . 46 K HA . 15555 1 256 . 1 1 46 46 LYS HB2 H 1 2.103 0.007 . 1 . . . . 46 K HB . 15555 1 257 . 1 1 46 46 LYS HB3 H 1 2.103 0.007 . 1 . . . . 46 K HB . 15555 1 258 . 1 1 46 46 LYS HG2 H 1 1.941 0.007 . 1 . . . . 46 K HG . 15555 1 259 . 1 1 46 46 LYS HG3 H 1 1.941 0.007 . 1 . . . . 46 K HG . 15555 1 260 . 1 1 47 47 ILE H H 1 8.145 0.001 . 1 . . . . 47 I HN . 15555 1 261 . 1 1 47 47 ILE HA H 1 3.697 0.003 . 1 . . . . 47 I HA . 15555 1 262 . 1 1 47 47 ILE HB H 1 2.01 0.004 . 1 . . . . 47 I HB . 15555 1 263 . 1 1 47 47 ILE HG12 H 1 1.07 0.095 . 2 . . . . 47 I HG1# . 15555 1 264 . 1 1 47 47 ILE HG13 H 1 1.07 0.095 . 2 . . . . 47 I HG1# . 15555 1 265 . 1 1 47 47 ILE HG21 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 266 . 1 1 47 47 ILE HG22 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 267 . 1 1 47 47 ILE HG23 H 1 0.841 0.006 . 1 . . . . 47 I HG2 . 15555 1 268 . 1 1 48 48 ARG H H 1 7.898 0.004 . 1 . . . . 48 R HN . 15555 1 269 . 1 1 48 48 ARG HA H 1 3.978 0.003 . 1 . . . . 48 R HA . 15555 1 270 . 1 1 48 48 ARG HB2 H 1 1.713 0.005 . 1 . . . . 48 R HB . 15555 1 271 . 1 1 48 48 ARG HB3 H 1 1.713 0.005 . 1 . . . . 48 R HB . 15555 1 272 . 1 1 48 48 ARG HG2 H 1 0.839 0.005 . 1 . . . . 48 R HG . 15555 1 273 . 1 1 48 48 ARG HG3 H 1 0.839 0.005 . 1 . . . . 48 R HG . 15555 1 274 . 1 1 49 49 GLU H H 1 8.146 0.002 . 1 . . . . 49 E HN . 15555 1 275 . 1 1 49 49 GLU HA H 1 4.144 0.008 . 1 . . . . 49 E HA . 15555 1 276 . 1 1 49 49 GLU HB2 H 1 2.113 0.004 . 1 . . . . 49 E HB . 15555 1 277 . 1 1 49 49 GLU HB3 H 1 2.113 0.004 . 1 . . . . 49 E HB . 15555 1 278 . 1 1 49 49 GLU HG2 H 1 2.563 0.055 . 2 . . . . 49 E HG# . 15555 1 279 . 1 1 49 49 GLU HG3 H 1 2.563 0.055 . 2 . . . . 49 E HG# . 15555 1 280 . 1 1 50 50 GLY H H 1 8.056 0.001 . 1 . . . . 50 G HN . 15555 1 281 . 1 1 50 50 GLY HA2 H 1 4.052 0.002 . 1 . . . . 50 G HA . 15555 1 282 . 1 1 50 50 GLY HA3 H 1 4.052 0.002 . 1 . . . . 50 G HA . 15555 1 283 . 1 1 51 51 GLY H H 1 7.863 0.005 . 1 . . . . 51 G HN . 15555 1 284 . 1 1 51 51 GLY HA2 H 1 3.816 0.003 . 1 . . . . 51 G HA . 15555 1 285 . 1 1 51 51 GLY HA3 H 1 3.816 0.003 . 1 . . . . 51 G HA . 15555 1 286 . 1 1 52 52 HIS H H 1 7.963 0.005 . 1 . . . . 52 H HN . 15555 1 287 . 1 1 52 52 HIS HA H 1 4.736 0.008 . 1 . . . . 52 H HA . 15555 1 288 . 1 1 52 52 HIS HB2 H 1 3.03 0.064 . 2 . . . . 52 H HB# . 15555 1 289 . 1 1 52 52 HIS HB3 H 1 3.03 0.064 . 2 . . . . 52 H HB# . 15555 1 290 . 1 1 53 53 ASN H H 1 8.81 0.004 . 1 . . . . 53 N HN . 15555 1 291 . 1 1 53 53 ASN HA H 1 4.436 0.006 . 1 . . . . 53 N HA . 15555 1 292 . 1 1 53 53 ASN HB2 H 1 2.668 0.009 . 1 . . . . 53 N HB . 15555 1 293 . 1 1 53 53 ASN HB3 H 1 2.668 0.009 . 1 . . . . 53 N HB . 15555 1 294 . 1 1 53 53 ASN HD21 H 1 7.142 0.385 . 2 . . . . 53 N QD2 . 15555 1 295 . 1 1 53 53 ASN HD22 H 1 7.142 0.385 . 2 . . . . 53 N QD2 . 15555 1 296 . 1 1 54 54 ILE H H 1 6.778 0.003 . 1 . . . . 54 I HN . 15555 1 297 . 1 1 54 54 ILE HA H 1 3.786 0.005 . 1 . . . . 54 I HA . 15555 1 298 . 1 1 54 54 ILE HB H 1 1.348 0.005 . 1 . . . . 54 I HB . 15555 1 299 . 1 1 54 54 ILE HG12 H 1 0.705 0.027 . 2 . . . . 54 I HG1# . 15555 1 300 . 1 1 54 54 ILE HG13 H 1 0.705 0.027 . 2 . . . . 54 I HG1# . 15555 1 301 . 1 1 54 54 ILE HG21 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 302 . 1 1 54 54 ILE HG22 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 303 . 1 1 54 54 ILE HG23 H 1 0.923 0.002 . 1 . . . . 54 I HG2 . 15555 1 304 . 1 1 55 55 LYS H H 1 8.1 0.002 . 1 . . . . 55 K HN . 15555 1 305 . 1 1 55 55 LYS HA H 1 4.592 0.004 . 1 . . . . 55 K HA . 15555 1 306 . 1 1 55 55 LYS HB2 H 1 1.455 0.209 . 2 . . . . 55 K HB# . 15555 1 307 . 1 1 55 55 LYS HB3 H 1 1.455 0.209 . 2 . . . . 55 K HB# . 15555 1 308 . 1 1 55 55 LYS HG2 H 1 1.33 0.081 . 2 . . . . 55 K HG# . 15555 1 309 . 1 1 55 55 LYS HG3 H 1 1.33 0.081 . 2 . . . . 55 K HG# . 15555 1 310 . 1 1 56 56 ILE H H 1 8.898 0.003 . 1 . . . . 56 I HN . 15555 1 311 . 1 1 56 56 ILE HA H 1 4.19 0.003 . 1 . . . . 56 I HA . 15555 1 312 . 1 1 56 56 ILE HB H 1 1.539 0.006 . 1 . . . . 56 I HB . 15555 1 313 . 1 1 56 56 ILE HG21 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 314 . 1 1 56 56 ILE HG22 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 315 . 1 1 56 56 ILE HG23 H 1 0.656 0.053 . 1 . . . . 56 I HG2 . 15555 1 316 . 1 1 57 57 ILE H H 1 8.835 0.003 . 1 . . . . 57 I HN . 15555 1 317 . 1 1 57 57 ILE HA H 1 4.005 0.004 . 1 . . . . 57 I HA . 15555 1 318 . 1 1 57 57 ILE HB H 1 1.465 0.004 . 1 . . . . 57 I HB . 15555 1 319 . 1 1 57 57 ILE HD11 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 320 . 1 1 57 57 ILE HD12 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 321 . 1 1 57 57 ILE HD13 H 1 0.836 0.003 . 1 . . . . 57 I HD . 15555 1 322 . 1 1 57 57 ILE HG12 H 1 0.503 0.117 . 2 . . . . 57 I HG1# . 15555 1 323 . 1 1 57 57 ILE HG13 H 1 0.503 0.117 . 2 . . . . 57 I HG1# . 15555 1 324 . 1 1 57 57 ILE HG21 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 325 . 1 1 57 57 ILE HG22 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 326 . 1 1 57 57 ILE HG23 H 1 0.363 0.005 . 1 . . . . 57 I HG2 . 15555 1 327 . 1 1 58 58 ARG H H 1 7.161 0.002 . 1 . . . . 58 R HN . 15555 1 328 . 1 1 58 58 ARG HA H 1 4.316 0.008 . 1 . . . . 58 R HA . 15555 1 329 . 1 1 58 58 ARG HB2 H 1 1.905 0.006 . 1 . . . . 58 R HB2 . 15555 1 330 . 1 1 58 58 ARG HB3 H 1 1.678 0.005 . 1 . . . . 58 R HB3 . 15555 1 331 . 1 1 58 58 ARG HG2 H 1 1.231 0.023 . 2 . . . . 58 R HG# . 15555 1 332 . 1 1 58 58 ARG HG3 H 1 1.231 0.023 . 2 . . . . 58 R HG# . 15555 1 333 . 1 1 59 59 ASN H H 1 8.669 0.002 . 1 . . . . 59 N HN . 15555 1 334 . 1 1 59 59 ASN HA H 1 4.804 0.001 . 1 . . . . 59 N HA . 15555 1 335 . 1 1 59 59 ASN HB2 H 1 2.699 0.108 . 2 . . . . 59 N HB# . 15555 1 336 . 1 1 59 59 ASN HB3 H 1 2.699 0.108 . 2 . . . . 59 N HB# . 15555 1 337 . 1 1 59 59 ASN HD21 H 1 7.117 0.372 . 2 . . . . 59 N QD2 . 15555 1 338 . 1 1 59 59 ASN HD22 H 1 7.117 0.372 . 2 . . . . 59 N QD2 . 15555 1 339 . 1 1 60 60 GLY H H 1 7.87 0.003 . 1 . . . . 60 G HN . 15555 1 340 . 1 1 60 60 GLY HA2 H 1 3.769 0.277 . 2 . . . . 60 G HA# . 15555 1 341 . 1 1 60 60 GLY HA3 H 1 3.769 0.277 . 2 . . . . 60 G HA# . 15555 1 342 . 1 1 62 62 CYS H H 1 8.067 0.004 . 1 . . . . 62 C HN . 15555 1 343 . 1 1 62 62 CYS HA H 1 5.163 0.007 . 1 . . . . 62 C HA . 15555 1 344 . 1 1 62 62 CYS HB2 H 1 2.626 0.15 . 2 . . . . 62 C HB# . 15555 1 345 . 1 1 62 62 CYS HB3 H 1 2.626 0.15 . 2 . . . . 62 C HB# . 15555 1 stop_ save_