################################### # 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 17047 _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-15N HSQC' . . . 17047 1 2 '3D HNCACB' . . . 17047 1 3 '3D CBCA(CO)NH' . . . 17047 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 7 7 ALA CA C 13 54.66 0.03 . 1 . . . . 2 Ala CA . 17047 1 2 . 1 1 7 7 ALA CB C 13 19.20 0.08 . 1 . . . . 2 Ala CB . 17047 1 3 . 1 1 8 8 GLN H H 1 8.28 0.01 . 1 . . . . 3 Gln HN . 17047 1 4 . 1 1 8 8 GLN CA C 13 56.57 0.71 . 1 . . . . 3 Gln CA . 17047 1 5 . 1 1 8 8 GLN CB C 13 29.88 0.13 . 1 . . . . 3 Gln CB . 17047 1 6 . 1 1 8 8 GLN N N 15 119.78 0.01 . 1 . . . . 3 Gln N . 17047 1 7 . 1 1 9 9 GLN H H 1 8.45 0.01 . 1 . . . . 4 Gln HN . 17047 1 8 . 1 1 9 9 GLN CA C 13 56.24 0.18 . 1 . . . . 4 Gln CA . 17047 1 9 . 1 1 9 9 GLN CB C 13 29.97 0.20 . 1 . . . . 4 Gln CB . 17047 1 10 . 1 1 9 9 GLN N N 15 121.98 0.01 . 1 . . . . 4 Gln N . 17047 1 11 . 1 1 10 10 SER H H 1 8.36 0.01 . 1 . . . . 5 Ser HN . 17047 1 12 . 1 1 10 10 SER CA C 13 56.14 0.01 . 1 . . . . 5 Ser CA . 17047 1 13 . 1 1 10 10 SER CB C 13 63.76 0.01 . 1 . . . . 5 Ser CB . 17047 1 14 . 1 1 10 10 SER N N 15 118.08 0.01 . 1 . . . . 5 Ser N . 17047 1 15 . 1 1 11 11 PRO CA C 13 63.93 0.19 . 1 . . . . 6 Pro CA . 17047 1 16 . 1 1 11 11 PRO CB C 13 32.10 0.03 . 1 . . . . 6 Pro CB . 17047 1 17 . 1 1 12 12 TYR H H 1 7.93 0.01 . 1 . . . . 7 Tyr HN . 17047 1 18 . 1 1 12 12 TYR CA C 13 58.17 0.15 . 1 . . . . 7 Tyr CA . 17047 1 19 . 1 1 12 12 TYR CB C 13 38.97 0.21 . 1 . . . . 7 Tyr CB . 17047 1 20 . 1 1 12 12 TYR N N 15 118.98 0.01 . 1 . . . . 7 Tyr N . 17047 1 21 . 1 1 13 13 SER H H 1 7.92 0.01 . 1 . . . . 8 Ser HN . 17047 1 22 . 1 1 13 13 SER CA C 13 58.79 0.20 . 1 . . . . 8 Ser CA . 17047 1 23 . 1 1 13 13 SER CB C 13 64.20 0.18 . 1 . . . . 8 Ser CB . 17047 1 24 . 1 1 13 13 SER N N 15 117.18 0.01 . 1 . . . . 8 Ser N . 17047 1 25 . 1 1 14 14 ALA H H 1 8.33 0.01 . 1 . . . . 9 Ala HN . 17047 1 26 . 1 1 14 14 ALA CA C 13 54.18 0.10 . 1 . . . . 9 Ala CA . 17047 1 27 . 1 1 14 14 ALA CB C 13 19.11 0.13 . 1 . . . . 9 Ala CB . 17047 1 28 . 1 1 14 14 ALA N N 15 126.18 0.01 . 1 . . . . 9 Ala N . 17047 1 29 . 1 1 15 15 ALA H H 1 8.09 0.01 . 1 . . . . 10 Ala HN . 17047 1 30 . 1 1 15 15 ALA CA C 13 54.04 0.13 . 1 . . . . 10 Ala CA . 17047 1 31 . 1 1 15 15 ALA CB C 13 18.94 0.05 . 1 . . . . 10 Ala CB . 17047 1 32 . 1 1 15 15 ALA N N 15 121.38 0.01 . 1 . . . . 10 Ala N . 17047 1 33 . 1 1 16 16 MET H H 1 7.99 0.01 . 1 . . . . 11 Met HN . 17047 1 34 . 1 1 16 16 MET CA C 13 56.92 0.17 . 1 . . . . 11 Met CA . 17047 1 35 . 1 1 16 16 MET CB C 13 32.79 0.06 . 1 . . . . 11 Met CB . 17047 1 36 . 1 1 16 16 MET N N 15 118.28 0.01 . 1 . . . . 11 Met N . 17047 1 37 . 1 1 17 17 ALA H H 1 8.11 0.01 . 1 . . . . 12 Ala HN . 17047 1 38 . 1 1 17 17 ALA CA C 13 54.66 0.18 . 1 . . . . 12 Ala CA . 17047 1 39 . 1 1 17 17 ALA CB C 13 18.94 0.01 . 1 . . . . 12 Ala CB . 17047 1 40 . 1 1 17 17 ALA N N 15 122.98 0.01 . 1 . . . . 12 Ala N . 17047 1 41 . 1 1 18 18 GLU H H 1 8.19 0.01 . 1 . . . . 13 Glu HN . 17047 1 42 . 1 1 18 18 GLU CA C 13 52.84 11.50 . 1 . . . . 13 Glu CA . 17047 1 43 . 1 1 18 18 GLU CB C 13 29.66 0.06 . 1 . . . . 13 Glu CB . 17047 1 44 . 1 1 18 18 GLU N N 15 119.18 0.03 . 1 . . . . 13 Glu N . 17047 1 45 . 1 1 19 19 GLN H H 1 8.19 0.01 . 1 . . . . 14 Gln HN . 17047 1 46 . 1 1 19 19 GLN CA C 13 59.06 0.06 . 1 . . . . 14 Gln CA . 17047 1 47 . 1 1 19 19 GLN CB C 13 28.76 0.01 . 1 . . . . 14 Gln CB . 17047 1 48 . 1 1 19 19 GLN N N 15 120.68 0.01 . 1 . . . . 14 Gln N . 17047 1 49 . 1 1 20 20 ARG H H 1 8.37 0.01 . 1 . . . . 15 Arg HN . 17047 1 50 . 1 1 20 20 ARG CA C 13 59.46 0.65 . 1 . . . . 15 Arg CA . 17047 1 51 . 1 1 20 20 ARG CB C 13 31.59 0.94 . 1 . . . . 15 Arg CB . 17047 1 52 . 1 1 20 20 ARG N N 15 117.88 0.01 . 1 . . . . 15 Arg N . 17047 1 53 . 1 1 21 21 HIS H H 1 7.68 0.01 . 1 . . . . 16 His HN . 17047 1 54 . 1 1 21 21 HIS CA C 13 56.17 0.36 . 1 . . . . 16 His CA . 17047 1 55 . 1 1 21 21 HIS CB C 13 32.18 4.66 . 1 . . . . 16 His CB . 17047 1 56 . 1 1 21 21 HIS N N 15 117.28 0.03 . 1 . . . . 16 His N . 17047 1 57 . 1 1 22 22 GLN H H 1 8.37 0.01 . 1 . . . . 17 Gln HN . 17047 1 58 . 1 1 22 22 GLN CA C 13 58.93 0.21 . 1 . . . . 17 Gln CA . 17047 1 59 . 1 1 22 22 GLN CB C 13 29.35 0.65 . 1 . . . . 17 Gln CB . 17047 1 60 . 1 1 22 22 GLN N N 15 118.18 0.01 . 1 . . . . 17 Gln N . 17047 1 61 . 1 1 23 23 GLU H H 1 8.48 0.01 . 1 . . . . 18 Glu HN . 17047 1 62 . 1 1 23 23 GLU CA C 13 59.55 0.31 . 1 . . . . 18 Glu CA . 17047 1 63 . 1 1 23 23 GLU CB C 13 29.42 0.43 . 1 . . . . 18 Glu CB . 17047 1 64 . 1 1 23 23 GLU N N 15 120.18 0.01 . 1 . . . . 18 Glu N . 17047 1 65 . 1 1 24 24 TRP H H 1 8.13 0.01 . 1 . . . . 19 Trp HN . 17047 1 66 . 1 1 24 24 TRP CA C 13 59.51 0.01 . 1 . . . . 19 Trp CA . 17047 1 67 . 1 1 24 24 TRP CB C 13 29.31 0.01 . 1 . . . . 19 Trp CB . 17047 1 68 . 1 1 24 24 TRP N N 15 122.18 0.01 . 1 . . . . 19 Trp N . 17047 1 69 . 1 1 25 25 LEU CA C 13 57.72 0.04 . 1 . . . . 20 Leu CA . 17047 1 70 . 1 1 25 25 LEU CB C 13 40.97 0.01 . 1 . . . . 20 Leu CB . 17047 1 71 . 1 1 26 26 ARG H H 1 7.95 0.01 . 1 . . . . 21 Arg HN . 17047 1 72 . 1 1 26 26 ARG CA C 13 59.95 0.27 . 1 . . . . 21 Arg CA . 17047 1 73 . 1 1 26 26 ARG CB C 13 30.21 0.12 . 1 . . . . 21 Arg CB . 17047 1 74 . 1 1 26 26 ARG N N 15 119.68 0.01 . 1 . . . . 21 Arg N . 17047 1 75 . 1 1 27 27 PHE H H 1 7.81 0.01 . 1 . . . . 22 Phe HN . 17047 1 76 . 1 1 27 27 PHE CA C 13 62.38 0.17 . 1 . . . . 22 Phe CA . 17047 1 77 . 1 1 27 27 PHE CB C 13 37.71 0.16 . 1 . . . . 22 Phe CB . 17047 1 78 . 1 1 27 27 PHE N N 15 120.18 0.01 . 1 . . . . 22 Phe N . 17047 1 79 . 1 1 28 28 VAL H H 1 7.81 0.01 . 1 . . . . 23 Val HN . 17047 1 80 . 1 1 28 28 VAL CA C 13 67.00 0.11 . 1 . . . . 23 Val CA . 17047 1 81 . 1 1 28 28 VAL CB C 13 31.41 0.17 . 1 . . . . 23 Val CB . 17047 1 82 . 1 1 28 28 VAL N N 15 119.28 0.01 . 1 . . . . 23 Val N . 17047 1 83 . 1 1 29 29 ASP H H 1 8.06 0.01 . 1 . . . . 24 Asp HN . 17047 1 84 . 1 1 29 29 ASP CA C 13 57.54 0.18 . 1 . . . . 24 Asp CA . 17047 1 85 . 1 1 29 29 ASP CB C 13 41.87 0.22 . 1 . . . . 24 Asp CB . 17047 1 86 . 1 1 29 29 ASP N N 15 121.28 0.01 . 1 . . . . 24 Asp N . 17047 1 87 . 1 1 30 30 LEU H H 1 8.15 0.01 . 1 . . . . 25 Leu HN . 17047 1 88 . 1 1 30 30 LEU CA C 13 57.99 0.01 . 1 . . . . 25 Leu CA . 17047 1 89 . 1 1 30 30 LEU CB C 13 42.75 0.01 . 1 . . . . 25 Leu CB . 17047 1 90 . 1 1 30 30 LEU N N 15 123.98 0.01 . 1 . . . . 25 Leu N . 17047 1 91 . 1 1 31 31 LEU H H 1 8.22 0.01 . 1 . . . . 26 Leu HN . 17047 1 92 . 1 1 31 31 LEU CA C 13 57.61 0.10 . 1 . . . . 26 Leu CA . 17047 1 93 . 1 1 31 31 LEU CB C 13 40.79 0.09 . 1 . . . . 26 Leu CB . 17047 1 94 . 1 1 31 31 LEU N N 15 119.28 0.01 . 1 . . . . 26 Leu N . 17047 1 95 . 1 1 32 32 LYS H H 1 7.53 0.01 . 1 . . . . 27 Lys HN . 17047 1 96 . 1 1 32 32 LYS CA C 13 60.30 0.29 . 1 . . . . 27 Lys CA . 17047 1 97 . 1 1 32 32 LYS CB C 13 32.63 0.15 . 1 . . . . 27 Lys CB . 17047 1 98 . 1 1 32 32 LYS N N 15 120.68 0.01 . 1 . . . . 27 Lys N . 17047 1 99 . 1 1 33 33 ASN H H 1 7.74 0.01 . 1 . . . . 28 Asn HN . 17047 1 100 . 1 1 33 33 ASN CA C 13 56.09 0.22 . 1 . . . . 28 Asn CA . 17047 1 101 . 1 1 33 33 ASN CB C 13 39.20 0.09 . 1 . . . . 28 Asn CB . 17047 1 102 . 1 1 33 33 ASN N N 15 116.58 0.01 . 1 . . . . 28 Asn N . 17047 1 103 . 1 1 34 34 ALA H H 1 8.94 0.01 . 1 . . . . 29 Ala HN . 17047 1 104 . 1 1 34 34 ALA CA C 13 55.90 0.19 . 1 . . . . 29 Ala CA . 17047 1 105 . 1 1 34 34 ALA CB C 13 18.02 0.13 . 1 . . . . 29 Ala CB . 17047 1 106 . 1 1 34 34 ALA N N 15 126.08 0.01 . 1 . . . . 29 Ala N . 17047 1 107 . 1 1 35 35 TYR H H 1 8.45 0.01 . 1 . . . . 30 Tyr HN . 17047 1 108 . 1 1 35 35 TYR CA C 13 62.01 0.21 . 1 . . . . 30 Tyr CA . 17047 1 109 . 1 1 35 35 TYR CB C 13 38.40 0.19 . 1 . . . . 30 Tyr CB . 17047 1 110 . 1 1 35 35 TYR N N 15 119.18 0.01 . 1 . . . . 30 Tyr N . 17047 1 111 . 1 1 36 36 GLN H H 1 7.43 0.01 . 1 . . . . 31 Gln HN . 17047 1 112 . 1 1 36 36 GLN CA C 13 58.29 0.19 . 1 . . . . 31 Gln CA . 17047 1 113 . 1 1 36 36 GLN CB C 13 28.77 0.14 . 1 . . . . 31 Gln CB . 17047 1 114 . 1 1 36 36 GLN N N 15 116.98 0.01 . 1 . . . . 31 Gln N . 17047 1 115 . 1 1 37 37 ASN H H 1 7.36 0.01 . 1 . . . . 32 Asn HN . 17047 1 116 . 1 1 37 37 ASN CA C 13 53.42 0.17 . 1 . . . . 32 Asn CA . 17047 1 117 . 1 1 37 37 ASN CB C 13 40.67 0.20 . 1 . . . . 32 Asn CB . 17047 1 118 . 1 1 37 37 ASN N N 15 115.48 0.01 . 1 . . . . 32 Asn N . 17047 1 119 . 1 1 38 38 ASP H H 1 7.94 0.01 . 1 . . . . 33 Asp HN . 17047 1 120 . 1 1 38 38 ASP CA C 13 56.43 0.31 . 1 . . . . 33 Asp CA . 17047 1 121 . 1 1 38 38 ASP CB C 13 39.92 0.40 . 1 . . . . 33 Asp CB . 17047 1 122 . 1 1 38 38 ASP N N 15 116.98 0.01 . 1 . . . . 33 Asp N . 17047 1 123 . 1 1 39 39 LEU H H 1 8.43 0.27 . 1 . . . . 34 Leu HN . 17047 1 124 . 1 1 39 39 LEU CA C 13 53.82 0.11 . 1 . . . . 34 Leu CA . 17047 1 125 . 1 1 39 39 LEU CB C 13 40.65 5.94 . 1 . . . . 34 Leu CB . 17047 1 126 . 1 1 39 39 LEU N N 15 118.08 1.13 . 1 . . . . 34 Leu N . 17047 1 127 . 1 1 40 40 HIS H H 1 9.09 0.01 . 1 . . . . 35 His HN . 17047 1 128 . 1 1 40 40 HIS CA C 13 59.85 0.15 . 1 . . . . 35 His CA . 17047 1 129 . 1 1 40 40 HIS CB C 13 39.17 14.64 . 1 . . . . 35 His CB . 17047 1 130 . 1 1 40 40 HIS N N 15 120.88 0.01 . 1 . . . . 35 His N . 17047 1 131 . 1 1 41 41 LEU H H 1 7.47 0.01 . 1 . . . . 36 Leu HN . 17047 1 132 . 1 1 41 41 LEU CA C 13 59.70 0.01 . 1 . . . . 36 Leu CA . 17047 1 133 . 1 1 41 41 LEU CB C 13 37.67 0.01 . 1 . . . . 36 Leu CB . 17047 1 134 . 1 1 41 41 LEU N N 15 119.38 0.01 . 1 . . . . 36 Leu N . 17047 1 135 . 1 1 42 42 PRO CA C 13 65.74 0.15 . 1 . . . . 37 Pro CA . 17047 1 136 . 1 1 42 42 PRO CB C 13 31.36 0.12 . 1 . . . . 37 Pro CB . 17047 1 137 . 1 1 43 43 LEU H H 1 8.03 0.01 . 1 . . . . 38 Leu HN . 17047 1 138 . 1 1 43 43 LEU CA C 13 58.86 0.19 . 1 . . . . 38 Leu CA . 17047 1 139 . 1 1 43 43 LEU CB C 13 41.76 0.21 . 1 . . . . 38 Leu CB . 17047 1 140 . 1 1 43 43 LEU N N 15 119.68 0.01 . 1 . . . . 38 Leu N . 17047 1 141 . 1 1 44 44 LEU H H 1 8.92 0.01 . 1 . . . . 39 Leu HN . 17047 1 142 . 1 1 44 44 LEU CA C 13 58.64 0.21 . 1 . . . . 39 Leu CA . 17047 1 143 . 1 1 44 44 LEU CB C 13 41.95 0.14 . 1 . . . . 39 Leu CB . 17047 1 144 . 1 1 44 44 LEU N N 15 120.78 0.01 . 1 . . . . 39 Leu N . 17047 1 145 . 1 1 45 45 ASN H H 1 8.21 0.01 . 1 . . . . 40 Asn HN . 17047 1 146 . 1 1 45 45 ASN CA C 13 55.26 0.18 . 1 . . . . 40 Asn CA . 17047 1 147 . 1 1 45 45 ASN CB C 13 38.13 0.05 . 1 . . . . 40 Asn CB . 17047 1 148 . 1 1 45 45 ASN N N 15 117.98 0.01 . 1 . . . . 40 Asn N . 17047 1 149 . 1 1 46 46 LEU H H 1 7.77 0.01 . 1 . . . . 41 Leu HN . 17047 1 150 . 1 1 46 46 LEU CA C 13 58.63 0.14 . 1 . . . . 41 Leu CA . 17047 1 151 . 1 1 46 46 LEU CB C 13 39.86 4.37 . 1 . . . . 41 Leu CB . 17047 1 152 . 1 1 46 46 LEU N N 15 118.98 0.01 . 1 . . . . 41 Leu N . 17047 1 153 . 1 1 47 47 MET H H 1 8.70 0.01 . 1 . . . . 42 Met HN . 17047 1 154 . 1 1 47 47 MET CA C 13 56.48 0.20 . 1 . . . . 42 Met CA . 17047 1 155 . 1 1 47 47 MET CB C 13 32.65 0.01 . 1 . . . . 42 Met CB . 17047 1 156 . 1 1 47 47 MET N N 15 114.38 0.01 . 1 . . . . 42 Met N . 17047 1 157 . 1 1 48 48 LEU H H 1 7.64 0.01 . 1 . . . . 43 Leu HN . 17047 1 158 . 1 1 48 48 LEU CA C 13 54.04 0.01 . 1 . . . . 43 Leu CA . 17047 1 159 . 1 1 48 48 LEU CB C 13 44.70 0.01 . 1 . . . . 43 Leu CB . 17047 1 160 . 1 1 48 48 LEU N N 15 115.68 0.01 . 1 . . . . 43 Leu N . 17047 1 161 . 1 1 50 50 PRO CA C 13 65.97 0.35 . 1 . . . . 45 Pro CA . 17047 1 162 . 1 1 50 50 PRO CB C 13 32.04 0.05 . 1 . . . . 45 Pro CB . 17047 1 163 . 1 1 51 51 ASP H H 1 7.99 0.01 . 1 . . . . 46 Asp HN . 17047 1 164 . 1 1 51 51 ASP CA C 13 56.75 0.22 . 1 . . . . 46 Asp CA . 17047 1 165 . 1 1 51 51 ASP CB C 13 40.48 0.16 . 1 . . . . 46 Asp CB . 17047 1 166 . 1 1 51 51 ASP N N 15 114.58 0.01 . 1 . . . . 46 Asp N . 17047 1 167 . 1 1 52 52 GLU H H 1 7.82 0.01 . 1 . . . . 47 Glu HN . 17047 1 168 . 1 1 52 52 GLU CA C 13 59.04 0.12 . 1 . . . . 47 Glu CA . 17047 1 169 . 1 1 52 52 GLU CB C 13 30.01 0.05 . 1 . . . . 47 Glu CB . 17047 1 170 . 1 1 52 52 GLU N N 15 122.68 0.01 . 1 . . . . 47 Glu N . 17047 1 171 . 1 1 53 53 ARG H H 1 7.60 0.01 . 1 . . . . 48 Arg HN . 17047 1 172 . 1 1 53 53 ARG CA C 13 60.80 0.12 . 1 . . . . 48 Arg CA . 17047 1 173 . 1 1 53 53 ARG CB C 13 30.49 0.06 . 1 . . . . 48 Arg CB . 17047 1 174 . 1 1 53 53 ARG N N 15 117.28 0.01 . 1 . . . . 48 Arg N . 17047 1 175 . 1 1 54 54 GLU H H 1 7.72 0.01 . 1 . . . . 49 Glu HN . 17047 1 176 . 1 1 54 54 GLU CA C 13 59.59 0.20 . 1 . . . . 49 Glu CA . 17047 1 177 . 1 1 54 54 GLU CB C 13 26.63 5.28 . 1 . . . . 49 Glu CB . 17047 1 178 . 1 1 54 54 GLU N N 15 117.28 0.01 . 1 . . . . 49 Glu N . 17047 1 179 . 1 1 55 55 ALA H H 1 8.06 0.01 . 1 . . . . 50 Ala HN . 17047 1 180 . 1 1 55 55 ALA CA C 13 55.34 0.04 . 1 . . . . 50 Ala CA . 17047 1 181 . 1 1 55 55 ALA CB C 13 17.81 0.06 . 1 . . . . 50 Ala CB . 17047 1 182 . 1 1 55 55 ALA N N 15 121.98 0.01 . 1 . . . . 50 Ala N . 17047 1 183 . 1 1 56 56 LEU H H 1 8.11 0.01 . 1 . . . . 51 Leu HN . 17047 1 184 . 1 1 56 56 LEU CA C 13 58.80 0.01 . 1 . . . . 51 Leu CA . 17047 1 185 . 1 1 56 56 LEU CB C 13 41.06 0.01 . 1 . . . . 51 Leu CB . 17047 1 186 . 1 1 56 56 LEU N N 15 118.68 0.01 . 1 . . . . 51 Leu N . 17047 1 187 . 1 1 57 57 GLY H H 1 8.04 0.01 . 1 . . . . 52 Gly HN . 17047 1 188 . 1 1 57 57 GLY N N 15 133.98 0.01 . 1 . . . . 52 Gly N . 17047 1 189 . 1 1 59 59 ARG H H 1 8.68 0.01 . 1 . . . . 54 Arg HN . 17047 1 190 . 1 1 59 59 ARG CA C 13 60.94 0.12 . 1 . . . . 54 Arg CA . 17047 1 191 . 1 1 59 59 ARG CB C 13 30.75 0.17 . 1 . . . . 54 Arg CB . 17047 1 192 . 1 1 59 59 ARG N N 15 121.68 0.01 . 1 . . . . 54 Arg N . 17047 1 193 . 1 1 60 60 VAL H H 1 7.80 0.01 . 1 . . . . 55 Val HN . 17047 1 194 . 1 1 60 60 VAL CA C 13 67.50 0.23 . 1 . . . . 55 Val CA . 17047 1 195 . 1 1 60 60 VAL CB C 13 31.86 0.20 . 1 . . . . 55 Val CB . 17047 1 196 . 1 1 60 60 VAL N N 15 117.98 0.03 . 1 . . . . 55 Val N . 17047 1 197 . 1 1 61 61 ARG H H 1 7.17 0.01 . 1 . . . . 56 Arg HN . 17047 1 198 . 1 1 61 61 ARG CA C 13 58.33 0.01 . 1 . . . . 56 Arg CA . 17047 1 199 . 1 1 61 61 ARG CB C 13 28.87 0.01 . 1 . . . . 56 Arg CB . 17047 1 200 . 1 1 61 61 ARG N N 15 118.78 0.01 . 1 . . . . 56 Arg N . 17047 1 201 . 1 1 63 63 VAL H H 1 8.47 0.01 . 1 . . . . 58 Val HN . 17047 1 202 . 1 1 63 63 VAL CA C 13 68.19 0.27 . 1 . . . . 58 Val CA . 17047 1 203 . 1 1 63 63 VAL CB C 13 31.89 0.07 . 1 . . . . 58 Val CB . 17047 1 204 . 1 1 63 63 VAL N N 15 118.58 0.01 . 1 . . . . 58 Val N . 17047 1 205 . 1 1 64 64 GLU H H 1 8.77 0.01 . 1 . . . . 59 Glu HN . 17047 1 206 . 1 1 64 64 GLU CA C 13 60.62 0.19 . 1 . . . . 59 Glu CA . 17047 1 207 . 1 1 64 64 GLU CB C 13 30.24 0.12 . 1 . . . . 59 Glu CB . 17047 1 208 . 1 1 64 64 GLU N N 15 118.88 0.01 . 1 . . . . 59 Glu N . 17047 1 209 . 1 1 65 65 GLU H H 1 8.30 0.01 . 1 . . . . 60 Glu HN . 17047 1 210 . 1 1 65 65 GLU CA C 13 57.83 0.28 . 1 . . . . 60 Glu CA . 17047 1 211 . 1 1 65 65 GLU CB C 13 29.47 0.23 . 1 . . . . 60 Glu CB . 17047 1 212 . 1 1 65 65 GLU N N 15 114.78 0.01 . 1 . . . . 60 Glu N . 17047 1 213 . 1 1 66 66 LEU H H 1 9.07 0.01 . 1 . . . . 61 Leu HN . 17047 1 214 . 1 1 66 66 LEU CA C 13 58.19 0.25 . 1 . . . . 61 Leu CA . 17047 1 215 . 1 1 66 66 LEU CB C 13 42.25 0.62 . 1 . . . . 61 Leu CB . 17047 1 216 . 1 1 66 66 LEU N N 15 124.48 0.01 . 1 . . . . 61 Leu N . 17047 1 217 . 1 1 67 67 LEU H H 1 8.26 0.01 . 1 . . . . 62 Leu HN . 17047 1 218 . 1 1 67 67 LEU CA C 13 53.91 6.47 . 1 . . . . 62 Leu CA . 17047 1 219 . 1 1 67 67 LEU CB C 13 42.55 0.02 . 1 . . . . 62 Leu CB . 17047 1 220 . 1 1 67 67 LEU N N 15 119.18 0.01 . 1 . . . . 62 Leu N . 17047 1 221 . 1 1 68 68 ARG H H 1 8.37 0.01 . 1 . . . . 63 Arg HN . 17047 1 222 . 1 1 68 68 ARG CA C 13 59.48 0.01 . 1 . . . . 63 Arg CA . 17047 1 223 . 1 1 68 68 ARG CB C 13 30.65 0.01 . 1 . . . . 63 Arg CB . 17047 1 224 . 1 1 68 68 ARG N N 15 119.48 0.01 . 1 . . . . 63 Arg N . 17047 1 225 . 1 1 69 69 GLY H H 1 7.64 0.01 . 1 . . . . 64 Gly HN . 17047 1 226 . 1 1 69 69 GLY CA C 13 45.02 0.07 . 1 . . . . 64 Gly CA . 17047 1 227 . 1 1 69 69 GLY N N 15 132.18 0.01 . 1 . . . . 64 Gly N . 17047 1 228 . 1 1 70 70 GLU H H 1 8.61 0.01 . 1 . . . . 65 Glu HN . 17047 1 229 . 1 1 70 70 GLU CA C 13 57.75 0.15 . 1 . . . . 65 Glu CA . 17047 1 230 . 1 1 70 70 GLU CB C 13 31.68 0.13 . 1 . . . . 65 Glu CB . 17047 1 231 . 1 1 70 70 GLU N N 15 120.98 0.01 . 1 . . . . 65 Glu N . 17047 1 232 . 1 1 71 71 MET H H 1 8.67 0.01 . 1 . . . . 66 Met HN . 17047 1 233 . 1 1 71 71 MET CA C 13 56.28 0.22 . 1 . . . . 66 Met CA . 17047 1 234 . 1 1 71 71 MET CB C 13 35.67 0.15 . 1 . . . . 66 Met CB . 17047 1 235 . 1 1 71 71 MET N N 15 118.88 0.01 . 1 . . . . 66 Met N . 17047 1 236 . 1 1 72 72 SER H H 1 8.82 0.01 . 1 . . . . 67 Ser HN . 17047 1 237 . 1 1 72 72 SER CA C 13 57.45 0.06 . 1 . . . . 67 Ser CA . 17047 1 238 . 1 1 72 72 SER CB C 13 65.24 0.18 . 1 . . . . 67 Ser CB . 17047 1 239 . 1 1 72 72 SER N N 15 118.58 0.01 . 1 . . . . 67 Ser N . 17047 1 240 . 1 1 73 73 GLN CA C 13 60.83 0.01 . 1 . . . . 68 Gln CA . 17047 1 241 . 1 1 73 73 GLN CB C 13 28.48 0.01 . 1 . . . . 68 Gln CB . 17047 1 242 . 1 1 73 73 GLN N N 15 120.18 0.01 . 1 . . . . 68 Gln N . 17047 1 243 . 1 1 74 74 ARG CA C 13 59.73 0.12 . 1 . . . . 69 Arg CA . 17047 1 244 . 1 1 74 74 ARG CB C 13 30.54 0.04 . 1 . . . . 69 Arg CB . 17047 1 245 . 1 1 75 75 GLU H H 1 7.62 0.01 . 1 . . . . 70 Glu HN . 17047 1 246 . 1 1 75 75 GLU CA C 13 59.45 0.04 . 1 . . . . 70 Glu CA . 17047 1 247 . 1 1 75 75 GLU CB C 13 30.42 0.13 . 1 . . . . 70 Glu CB . 17047 1 248 . 1 1 75 75 GLU N N 15 119.28 0.01 . 1 . . . . 70 Glu N . 17047 1 249 . 1 1 76 76 LEU H H 1 8.45 0.01 . 1 . . . . 71 Leu HN . 17047 1 250 . 1 1 76 76 LEU CA C 13 58.19 0.01 . 1 . . . . 71 Leu CA . 17047 1 251 . 1 1 76 76 LEU CB C 13 42.65 0.01 . 1 . . . . 71 Leu CB . 17047 1 252 . 1 1 76 76 LEU N N 15 121.28 0.01 . 1 . . . . 71 Leu N . 17047 1 253 . 1 1 78 78 ASN CA C 13 55.78 0.11 . 1 . . . . 73 Asn CA . 17047 1 254 . 1 1 78 78 ASN CB C 13 38.93 0.17 . 1 . . . . 73 Asn CB . 17047 1 255 . 1 1 79 79 GLU H H 1 8.49 0.01 . 1 . . . . 74 Glu HN . 17047 1 256 . 1 1 79 79 GLU CA C 13 58.93 0.16 . 1 . . . . 74 Glu CA . 17047 1 257 . 1 1 79 79 GLU CB C 13 30.16 0.11 . 1 . . . . 74 Glu CB . 17047 1 258 . 1 1 79 79 GLU N N 15 119.78 0.01 . 1 . . . . 74 Glu N . 17047 1 259 . 1 1 80 80 LEU H H 1 8.07 0.01 . 1 . . . . 75 Leu HN . 17047 1 260 . 1 1 80 80 LEU CA C 13 55.12 0.16 . 1 . . . . 75 Leu CA . 17047 1 261 . 1 1 80 80 LEU CB C 13 43.75 0.22 . 1 . . . . 75 Leu CB . 17047 1 262 . 1 1 80 80 LEU N N 15 113.88 0.01 . 1 . . . . 75 Leu N . 17047 1 263 . 1 1 81 81 GLY H H 1 7.94 0.01 . 1 . . . . 76 Gly HN . 17047 1 264 . 1 1 81 81 GLY CA C 13 47.42 0.13 . 1 . . . . 76 Gly CA . 17047 1 265 . 1 1 81 81 GLY N N 15 108.48 0.01 . 1 . . . . 76 Gly N . 17047 1 266 . 1 1 82 82 VAL H H 1 7.08 0.01 . 1 . . . . 77 Val HN . 17047 1 267 . 1 1 82 82 VAL CA C 13 58.60 0.30 . 1 . . . . 77 Val CA . 17047 1 268 . 1 1 82 82 VAL CB C 13 34.92 0.26 . 1 . . . . 77 Val CB . 17047 1 269 . 1 1 82 82 VAL N N 15 109.68 0.01 . 1 . . . . 77 Val N . 17047 1 270 . 1 1 83 83 GLY H H 1 8.28 0.01 . 1 . . . . 78 Gly HN . 17047 1 271 . 1 1 83 83 GLY CA C 13 44.90 0.01 . 1 . . . . 78 Gly CA . 17047 1 272 . 1 1 83 83 GLY N N 15 105.98 0.04 . 1 . . . . 78 Gly N . 17047 1 273 . 1 1 89 89 ARG H H 1 7.81 0.01 . 1 . . . . 84 Arg HN . 17047 1 274 . 1 1 89 89 ARG CA C 13 59.75 0.01 . 1 . . . . 84 Arg CA . 17047 1 275 . 1 1 89 89 ARG CB C 13 29.41 0.01 . 1 . . . . 84 Arg CB . 17047 1 276 . 1 1 89 89 ARG N N 15 121.68 0.01 . 1 . . . . 84 Arg N . 17047 1 277 . 1 1 90 90 GLY H H 1 7.50 0.01 . 1 . . . . 85 Gly HN . 17047 1 278 . 1 1 90 90 GLY CA C 13 47.46 0.17 . 1 . . . . 85 Gly CA . 17047 1 279 . 1 1 90 90 GLY N N 15 109.18 0.01 . 1 . . . . 85 Gly N . 17047 1 280 . 1 1 91 91 SER H H 1 8.32 0.01 . 1 . . . . 86 Ser HN . 17047 1 281 . 1 1 91 91 SER CA C 13 61.66 0.01 . 1 . . . . 86 Ser CA . 17047 1 282 . 1 1 91 91 SER CB C 13 63.03 0.01 . 1 . . . . 86 Ser CB . 17047 1 283 . 1 1 91 91 SER N N 15 116.18 0.01 . 1 . . . . 86 Ser N . 17047 1 284 . 1 1 93 93 SER CB C 13 62.75 0.11 . 1 . . . . 88 Ser CB . 17047 1 285 . 1 1 94 94 LEU H H 1 8.34 0.01 . 1 . . . . 89 Leu HN . 17047 1 286 . 1 1 94 94 LEU CA C 13 58.21 0.12 . 1 . . . . 89 Leu CA . 17047 1 287 . 1 1 94 94 LEU CB C 13 42.62 0.12 . 1 . . . . 89 Leu CB . 17047 1 288 . 1 1 94 94 LEU N N 15 123.78 0.01 . 1 . . . . 89 Leu N . 17047 1 289 . 1 1 95 95 LYS H H 1 7.82 0.01 . 1 . . . . 90 Lys HN . 17047 1 290 . 1 1 95 95 LYS CA C 13 59.41 0.13 . 1 . . . . 90 Lys CA . 17047 1 291 . 1 1 95 95 LYS CB C 13 32.55 0.01 . 1 . . . . 90 Lys CB . 17047 1 292 . 1 1 95 95 LYS N N 15 117.98 0.01 . 1 . . . . 90 Lys N . 17047 1 293 . 1 1 96 96 ALA H H 1 7.12 0.01 . 1 . . . . 91 Ala HN . 17047 1 294 . 1 1 96 96 ALA CA C 13 52.05 0.11 . 1 . . . . 91 Ala CA . 17047 1 295 . 1 1 96 96 ALA CB C 13 19.68 0.20 . 1 . . . . 91 Ala CB . 17047 1 296 . 1 1 96 96 ALA N N 15 118.18 0.01 . 1 . . . . 91 Ala N . 17047 1 297 . 1 1 97 97 ALA H H 1 7.34 0.01 . 1 . . . . 92 Ala HN . 17047 1 298 . 1 1 97 97 ALA CA C 13 50.66 0.01 . 1 . . . . 92 Ala CA . 17047 1 299 . 1 1 97 97 ALA CB C 13 17.78 0.01 . 1 . . . . 92 Ala CB . 17047 1 300 . 1 1 97 97 ALA N N 15 123.08 0.01 . 1 . . . . 92 Ala N . 17047 1 301 . 1 1 98 98 PRO CA C 13 63.03 0.20 . 1 . . . . 93 Pro CA . 17047 1 302 . 1 1 98 98 PRO CB C 13 32.30 0.16 . 1 . . . . 93 Pro CB . 17047 1 303 . 1 1 99 99 VAL H H 1 8.83 0.01 . 1 . . . . 94 Val HN . 17047 1 304 . 1 1 99 99 VAL CA C 13 66.62 0.12 . 1 . . . . 94 Val CA . 17047 1 305 . 1 1 99 99 VAL CB C 13 31.24 1.47 . 1 . . . . 94 Val CB . 17047 1 306 . 1 1 99 99 VAL N N 15 124.98 0.01 . 1 . . . . 94 Val N . 17047 1 307 . 1 1 100 100 GLU H H 1 9.70 0.01 . 1 . . . . 95 Glu HN . 17047 1 308 . 1 1 100 100 GLU CA C 13 60.20 0.16 . 1 . . . . 95 Glu CA . 17047 1 309 . 1 1 100 100 GLU CB C 13 28.86 0.14 . 1 . . . . 95 Glu CB . 17047 1 310 . 1 1 100 100 GLU N N 15 118.88 0.01 . 1 . . . . 95 Glu N . 17047 1 311 . 1 1 101 101 LEU H H 1 7.29 0.01 . 1 . . . . 96 Leu HN . 17047 1 312 . 1 1 101 101 LEU CA C 13 57.50 0.01 . 1 . . . . 96 Leu CA . 17047 1 313 . 1 1 101 101 LEU CB C 13 42.26 0.01 . 1 . . . . 96 Leu CB . 17047 1 314 . 1 1 101 101 LEU N N 15 117.18 0.01 . 1 . . . . 96 Leu N . 17047 1 315 . 1 1 102 102 ARG H H 1 8.00 0.01 . 1 . . . . 97 Arg HN . 17047 1 316 . 1 1 102 102 ARG CA C 13 61.60 0.14 . 1 . . . . 97 Arg CA . 17047 1 317 . 1 1 102 102 ARG CB C 13 30.37 0.13 . 1 . . . . 97 Arg CB . 17047 1 318 . 1 1 102 102 ARG N N 15 119.38 0.01 . 1 . . . . 97 Arg N . 17047 1 319 . 1 1 103 103 GLN H H 1 8.74 0.01 . 1 . . . . 98 Gln HN . 17047 1 320 . 1 1 103 103 GLN CA C 13 59.29 0.08 . 1 . . . . 98 Gln CA . 17047 1 321 . 1 1 103 103 GLN CB C 13 28.85 0.16 . 1 . . . . 98 Gln CB . 17047 1 322 . 1 1 103 103 GLN N N 15 116.08 0.01 . 1 . . . . 98 Gln N . 17047 1 323 . 1 1 104 104 TRP H H 1 7.50 0.01 . 1 . . . . 99 Trp HN . 17047 1 324 . 1 1 104 104 TRP CA C 13 62.08 0.29 . 1 . . . . 99 Trp CA . 17047 1 325 . 1 1 104 104 TRP CB C 13 28.77 0.21 . 1 . . . . 99 Trp CB . 17047 1 326 . 1 1 104 104 TRP N N 15 121.28 0.01 . 1 . . . . 99 Trp N . 17047 1 327 . 1 1 105 105 LEU H H 1 8.88 0.01 . 1 . . . . 100 Leu HN . 17047 1 328 . 1 1 105 105 LEU CA C 13 57.94 0.20 . 1 . . . . 100 Leu CA . 17047 1 329 . 1 1 105 105 LEU CB C 13 42.92 0.13 . 1 . . . . 100 Leu CB . 17047 1 330 . 1 1 105 105 LEU N N 15 117.38 0.01 . 1 . . . . 100 Leu N . 17047 1 331 . 1 1 106 106 GLU H H 1 8.02 0.01 . 1 . . . . 101 Glu HN . 17047 1 332 . 1 1 106 106 GLU CA C 13 60.32 0.20 . 1 . . . . 101 Glu CA . 17047 1 333 . 1 1 106 106 GLU CB C 13 29.83 0.08 . 1 . . . . 101 Glu CB . 17047 1 334 . 1 1 106 106 GLU N N 15 117.18 0.01 . 1 . . . . 101 Glu N . 17047 1 335 . 1 1 107 107 GLU H H 1 7.44 0.01 . 1 . . . . 102 Glu HN . 17047 1 336 . 1 1 107 107 GLU CA C 13 59.32 0.08 . 1 . . . . 102 Glu CA . 17047 1 337 . 1 1 107 107 GLU CB C 13 29.89 0.18 . 1 . . . . 102 Glu CB . 17047 1 338 . 1 1 107 107 GLU N N 15 117.98 0.01 . 1 . . . . 102 Glu N . 17047 1 339 . 1 1 108 108 VAL H H 1 7.97 0.01 . 1 . . . . 103 Val HN . 17047 1 340 . 1 1 108 108 VAL CA C 13 64.58 0.17 . 1 . . . . 103 Val CA . 17047 1 341 . 1 1 108 108 VAL CB C 13 32.34 0.22 . 1 . . . . 103 Val CB . 17047 1 342 . 1 1 108 108 VAL N N 15 113.18 0.01 . 1 . . . . 103 Val N . 17047 1 343 . 1 1 109 109 LEU H H 1 8.40 0.01 . 1 . . . . 104 Leu HN . 17047 1 344 . 1 1 109 109 LEU CA C 13 56.45 0.17 . 1 . . . . 104 Leu CA . 17047 1 345 . 1 1 109 109 LEU CB C 13 42.76 0.19 . 1 . . . . 104 Leu CB . 17047 1 346 . 1 1 109 109 LEU N N 15 117.28 0.01 . 1 . . . . 104 Leu N . 17047 1 347 . 1 1 110 110 LEU H H 1 7.06 0.01 . 1 . . . . 105 Leu HN . 17047 1 348 . 1 1 110 110 LEU CA C 13 55.28 0.14 . 1 . . . . 105 Leu CA . 17047 1 349 . 1 1 110 110 LEU CB C 13 41.34 0.01 . 1 . . . . 105 Leu CB . 17047 1 350 . 1 1 110 110 LEU N N 15 114.98 0.01 . 1 . . . . 105 Leu N . 17047 1 351 . 1 1 111 111 LYS H H 1 7.21 0.01 . 1 . . . . 106 Lys HN . 17047 1 352 . 1 1 111 111 LYS CA C 13 56.67 0.11 . 1 . . . . 106 Lys CA . 17047 1 353 . 1 1 111 111 LYS CB C 13 32.75 0.02 . 1 . . . . 106 Lys CB . 17047 1 354 . 1 1 111 111 LYS N N 15 119.18 0.01 . 1 . . . . 106 Lys N . 17047 1 355 . 1 1 112 112 SER H H 1 8.13 0.01 . 1 . . . . 107 Ser HN . 17047 1 356 . 1 1 112 112 SER CA C 13 58.23 0.17 . 1 . . . . 107 Ser CA . 17047 1 357 . 1 1 112 112 SER CB C 13 64.49 0.10 . 1 . . . . 107 Ser CB . 17047 1 358 . 1 1 112 112 SER N N 15 117.38 0.01 . 1 . . . . 107 Ser N . 17047 1 359 . 1 1 113 113 ASP H H 1 7.95 0.01 . 1 . . . . 108 Asp HN . 17047 1 360 . 1 1 113 113 ASP CA C 13 55.89 0.01 . 1 . . . . 108 Asp CA . 17047 1 361 . 1 1 113 113 ASP CB C 13 42.31 0.01 . 1 . . . . 108 Asp CB . 17047 1 362 . 1 1 113 113 ASP N N 15 127.68 0.01 . 1 . . . . 108 Asp N . 17047 1 stop_ save_