################################### # 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 17133 _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' . . . 17133 1 2 '2D 1H-13C HSQC' . . . 17133 1 3 '3D CBCA(CO)NH' . . . 17133 1 4 '3D HNCO' . . . 17133 1 5 '3D HBHA(CO)NH' . . . 17133 1 6 '3D HNCACB' . . . 17133 1 7 '3D HCCH-TOCSY' . . . 17133 1 8 '3D H(CCO)NH' . . . 17133 1 9 '3D C(CO)NH' . . . 17133 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 3 3 ASN HA H 1 4.694 0.002 . 1 . . . . 3 N HA . 17133 1 2 . 1 1 3 3 ASN HB2 H 1 2.745 0.001 . 2 . . . . 3 N HB2 . 17133 1 3 . 1 1 3 3 ASN HD21 H 1 7.587 0.003 . 2 . . . . 3 N HD21 . 17133 1 4 . 1 1 3 3 ASN HD22 H 1 6.914 0.003 . 2 . . . . 3 N HD22 . 17133 1 5 . 1 1 3 3 ASN C C 13 175.170 0.000 . . . . . . 3 N CO . 17133 1 6 . 1 1 3 3 ASN CA C 13 53.321 0.013 . 1 . . . . 3 N CA . 17133 1 7 . 1 1 3 3 ASN CB C 13 38.686 0.016 . 1 . . . . 3 N CB . 17133 1 8 . 1 1 3 3 ASN ND2 N 15 113.119 0.001 . 1 . . . . 3 N ND2 . 17133 1 9 . 1 1 4 4 VAL H H 1 8.088 0.001 . 1 . . . . 4 V HN . 17133 1 10 . 1 1 4 4 VAL HA H 1 4.021 0.001 . 1 . . . . 4 V HA . 17133 1 11 . 1 1 4 4 VAL HB H 1 1.970 0.006 . 1 . . . . 4 V HB . 17133 1 12 . 1 1 4 4 VAL HG11 H 1 0.805 0.000 . . . . . . 4 V QG1 . 17133 1 13 . 1 1 4 4 VAL HG12 H 1 0.805 0.000 . . . . . . 4 V QG1 . 17133 1 14 . 1 1 4 4 VAL HG13 H 1 0.805 0.000 . . . . . . 4 V QG1 . 17133 1 15 . 1 1 4 4 VAL HG21 H 1 0.847 0.000 . . . . . . 4 V QG2 . 17133 1 16 . 1 1 4 4 VAL HG22 H 1 0.847 0.000 . . . . . . 4 V QG2 . 17133 1 17 . 1 1 4 4 VAL HG23 H 1 0.847 0.000 . . . . . . 4 V QG2 . 17133 1 18 . 1 1 4 4 VAL C C 13 175.969 0.000 . . . . . . 4 V CO . 17133 1 19 . 1 1 4 4 VAL CA C 13 62.419 0.021 . 1 . . . . 4 V CA . 17133 1 20 . 1 1 4 4 VAL CB C 13 32.753 0.042 . 1 . . . . 4 V CB . 17133 1 21 . 1 1 4 4 VAL N N 15 120.551 0.012 . 1 . . . . 4 V N . 17133 1 22 . 1 1 5 5 GLN H H 1 8.417 0.001 . 1 . . . . 5 Q HN . 17133 1 23 . 1 1 5 5 GLN HE21 H 1 7.503 0.002 . 2 . . . . 5 Q HE21 . 17133 1 24 . 1 1 5 5 GLN HE22 H 1 6.845 0.002 . 2 . . . . 5 Q HE22 . 17133 1 25 . 1 1 5 5 GLN CA C 13 55.774 0.000 . 1 . . . . 5 Q CA . 17133 1 26 . 1 1 5 5 GLN CB C 13 29.496 0.024 . 1 . . . . 5 Q CB . 17133 1 27 . 1 1 5 5 GLN CG C 13 33.859 0.055 . 1 . . . . 5 Q CG . 17133 1 28 . 1 1 5 5 GLN N N 15 124.113 0.018 . 1 . . . . 5 Q N . 17133 1 29 . 1 1 5 5 GLN NE2 N 15 112.617 0.000 . 1 . . . . 5 Q NE2 . 17133 1 30 . 1 1 7 7 ARG HA H 1 4.320 0.007 . 1 . . . . 7 R HA . 17133 1 31 . 1 1 7 7 ARG HB2 H 1 1.821 0.003 . 2 . . . . 7 R HB2 . 17133 1 32 . 1 1 7 7 ARG HB3 H 1 1.718 0.005 . 2 . . . . 7 R HB3 . 17133 1 33 . 1 1 7 7 ARG HD2 H 1 3.186 0.000 . 2 . . . . 7 R QD . 17133 1 34 . 1 1 7 7 ARG HD3 H 1 3.186 0.000 . 2 . . . . 7 R QD . 17133 1 35 . 1 1 7 7 ARG HG2 H 1 1.562 0.006 . 2 . . . . 7 R QG . 17133 1 36 . 1 1 7 7 ARG HG3 H 1 1.562 0.006 . 2 . . . . 7 R QG . 17133 1 37 . 1 1 7 7 ARG C C 13 175.775 0.000 . . . . . . 7 R CO . 17133 1 38 . 1 1 7 7 ARG CA C 13 55.703 0.093 . 1 . . . . 7 R CA . 17133 1 39 . 1 1 7 7 ARG CB C 13 31.068 0.009 . 1 . . . . 7 R CB . 17133 1 40 . 1 1 7 7 ARG CD C 13 43.373 0.000 . 1 . . . . 7 R CD . 17133 1 41 . 1 1 7 7 ARG CG C 13 27.108 0.000 . 1 . . . . 7 R CG . 17133 1 42 . 1 1 8 8 ALA H H 1 8.430 0.002 . 1 . . . . 8 A HN . 17133 1 43 . 1 1 8 8 ALA HA H 1 4.279 0.005 . 1 . . . . 8 A HA . 17133 1 44 . 1 1 8 8 ALA HB1 H 1 1.383 0.008 . 1 . . . . 8 A HB . 17133 1 45 . 1 1 8 8 ALA HB2 H 1 1.383 0.008 . 1 . . . . 8 A HB . 17133 1 46 . 1 1 8 8 ALA HB3 H 1 1.383 0.008 . 1 . . . . 8 A HB . 17133 1 47 . 1 1 8 8 ALA C C 13 178.199 0.000 . . . . . . 8 A CO . 17133 1 48 . 1 1 8 8 ALA CA C 13 52.931 0.068 . 1 . . . . 8 A CA . 17133 1 49 . 1 1 8 8 ALA CB C 13 19.278 0.036 . 1 . . . . 8 A CB . 17133 1 50 . 1 1 8 8 ALA N N 15 125.929 0.026 . 1 . . . . 8 A N . 17133 1 51 . 1 1 9 9 GLY H H 1 8.512 0.002 . 1 . . . . 9 G HN . 17133 1 52 . 1 1 9 9 GLY HA2 H 1 3.992 0.000 . 2 . . . . 9 G HA2 . 17133 1 53 . 1 1 9 9 GLY HA3 H 1 3.975 0.000 . 2 . . . . 9 G HA3 . 17133 1 54 . 1 1 9 9 GLY C C 13 174.091 0.000 . . . . . . 9 G CO . 17133 1 55 . 1 1 9 9 GLY CA C 13 45.224 0.022 . 1 . . . . 9 G CA . 17133 1 56 . 1 1 9 9 GLY N N 15 109.335 0.014 . 1 . . . . 9 G N . 17133 1 57 . 1 1 10 10 ASP H H 1 8.042 0.001 . 1 . . . . 10 D HN . 17133 1 58 . 1 1 10 10 ASP HA H 1 4.677 0.009 . 1 . . . . 10 D HA . 17133 1 59 . 1 1 10 10 ASP HB2 H 1 2.458 0.006 . 2 . . . . 10 D QB . 17133 1 60 . 1 1 10 10 ASP HB3 H 1 2.458 0.006 . 2 . . . . 10 D QB . 17133 1 61 . 1 1 10 10 ASP C C 13 176.104 0.000 . . . . . . 10 D CO . 17133 1 62 . 1 1 10 10 ASP CA C 13 55.323 0.074 . 1 . . . . 10 D CA . 17133 1 63 . 1 1 10 10 ASP CB C 13 40.890 0.011 . 1 . . . . 10 D CB . 17133 1 64 . 1 1 10 10 ASP N N 15 122.516 0.009 . 1 . . . . 10 D N . 17133 1 65 . 1 1 11 11 TRP H H 1 8.719 0.002 . 1 . . . . 11 W HN . 17133 1 66 . 1 1 11 11 TRP HA H 1 5.021 0.005 . 1 . . . . 11 W HA . 17133 1 67 . 1 1 11 11 TRP HB2 H 1 3.050 0.044 . 2 . . . . 11 W HB2 . 17133 1 68 . 1 1 11 11 TRP HB3 H 1 3.091 0.026 . 2 . . . . 11 W HB3 . 17133 1 69 . 1 1 11 11 TRP C C 13 173.747 0.000 . . . . . . 11 W CO . 17133 1 70 . 1 1 11 11 TRP CA C 13 53.713 0.092 . 1 . . . . 11 W CA . 17133 1 71 . 1 1 11 11 TRP CB C 13 31.020 0.029 . 1 . . . . 11 W CB . 17133 1 72 . 1 1 11 11 TRP N N 15 118.317 0.010 . 1 . . . . 11 W N . 17133 1 73 . 1 1 12 12 GLN H H 1 8.853 0.001 . 1 . . . . 12 Q HN . 17133 1 74 . 1 1 12 12 GLN HA H 1 4.229 0.006 . 1 . . . . 12 Q HA . 17133 1 75 . 1 1 12 12 GLN HB2 H 1 1.856 0.002 . 2 . . . . 12 Q HB2 . 17133 1 76 . 1 1 12 12 GLN HB3 H 1 1.871 0.000 . 2 . . . . 12 Q HB3 . 17133 1 77 . 1 1 12 12 GLN HE21 H 1 7.528 0.001 . 2 . . . . 12 Q HE21 . 17133 1 78 . 1 1 12 12 GLN HE22 H 1 6.714 0.002 . 2 . . . . 12 Q HE22 . 17133 1 79 . 1 1 12 12 GLN HG2 H 1 2.188 0.010 . 2 . . . . 12 Q HG2 . 17133 1 80 . 1 1 12 12 GLN HG3 H 1 1.988 0.000 . 2 . . . . 12 Q HG3 . 17133 1 81 . 1 1 12 12 GLN C C 13 175.169 0.000 . . . . . . 12 Q CO . 17133 1 82 . 1 1 12 12 GLN CA C 13 54.672 0.062 . 1 . . . . 12 Q CA . 17133 1 83 . 1 1 12 12 GLN CB C 13 29.663 0.040 . 1 . . . . 12 Q CB . 17133 1 84 . 1 1 12 12 GLN CG C 13 33.706 0.029 . 1 . . . . 12 Q CG . 17133 1 85 . 1 1 12 12 GLN N N 15 123.609 0.013 . 1 . . . . 12 Q N . 17133 1 86 . 1 1 12 12 GLN NE2 N 15 111.892 0.001 . 1 . . . . 12 Q NE2 . 17133 1 87 . 1 1 13 13 CYS H H 1 8.691 0.002 . 1 . . . . 13 C HN . 17133 1 88 . 1 1 13 13 CYS CA C 13 57.817 0.000 . 1 . . . . 13 C CA . 17133 1 89 . 1 1 13 13 CYS CB C 13 32.234 0.000 . 1 . . . . 13 C CB . 17133 1 90 . 1 1 13 13 CYS N N 15 131.754 0.024 . 1 . . . . 13 C N . 17133 1 91 . 1 1 14 14 PRO HA H 1 4.578 0.011 . 1 . . . . 14 P HA . 17133 1 92 . 1 1 14 14 PRO HB2 H 1 2.171 0.000 . 2 . . . . 14 P HB2 . 17133 1 93 . 1 1 14 14 PRO HB3 H 1 2.156 0.000 . 2 . . . . 14 P HB3 . 17133 1 94 . 1 1 14 14 PRO HG2 H 1 1.925 0.002 . 2 . . . . 14 P HG2 . 17133 1 95 . 1 1 14 14 PRO HG3 H 1 2.088 0.001 . 2 . . . . 14 P HG3 . 17133 1 96 . 1 1 14 14 PRO C C 13 176.650 0.000 . . . . . . 14 P CO . 17133 1 97 . 1 1 14 14 PRO CA C 13 63.447 0.095 . 1 . . . . 14 P CA . 17133 1 98 . 1 1 14 14 PRO CB C 13 32.270 0.001 . 1 . . . . 14 P CB . 17133 1 99 . 1 1 14 14 PRO CD C 13 51.615 0.000 . 1 . . . . 14 P CD . 17133 1 100 . 1 1 14 14 PRO CG C 13 26.459 0.007 . 1 . . . . 14 P CG . 17133 1 101 . 1 1 15 15 ASN H H 1 9.095 0.002 . 1 . . . . 15 N HN . 17133 1 102 . 1 1 15 15 ASN HD21 H 1 8.058 0.001 . 2 . . . . 15 N HD21 . 17133 1 103 . 1 1 15 15 ASN HD22 H 1 7.135 0.002 . 2 . . . . 15 N HD22 . 17133 1 104 . 1 1 15 15 ASN CA C 13 51.359 0.041 . 1 . . . . 15 N CA . 17133 1 105 . 1 1 15 15 ASN CB C 13 39.047 0.062 . 1 . . . . 15 N CB . 17133 1 106 . 1 1 15 15 ASN N N 15 126.912 0.026 . 1 . . . . 15 N N . 17133 1 107 . 1 1 15 15 ASN ND2 N 15 114.326 0.001 . 1 . . . . 15 N ND2 . 17133 1 108 . 1 1 16 16 PRO HA H 1 4.250 0.007 . 1 . . . . 16 P HA . 17133 1 109 . 1 1 16 16 PRO HB2 H 1 2.272 0.009 . 2 . . . . 16 P HB2 . 17133 1 110 . 1 1 16 16 PRO HB3 H 1 1.901 0.010 . 2 . . . . 16 P HB3 . 17133 1 111 . 1 1 16 16 PRO HG2 H 1 2.035 0.000 . 2 . . . . 16 P QG . 17133 1 112 . 1 1 16 16 PRO HG3 H 1 2.035 0.000 . 2 . . . . 16 P QG . 17133 1 113 . 1 1 16 16 PRO C C 13 177.818 0.000 . . . . . . 16 P CO . 17133 1 114 . 1 1 16 16 PRO CA C 13 64.444 0.021 . 1 . . . . 16 P CA . 17133 1 115 . 1 1 16 16 PRO CB C 13 31.805 0.028 . 1 . . . . 16 P CB . 17133 1 116 . 1 1 16 16 PRO CD C 13 51.457 0.000 . 1 . . . . 16 P CD . 17133 1 117 . 1 1 16 16 PRO CG C 13 27.375 0.000 . 1 . . . . 16 P CG . 17133 1 118 . 1 1 17 17 GLY H H 1 8.193 0.002 . 1 . . . . 17 G HN . 17133 1 119 . 1 1 17 17 GLY C C 13 172.981 0.000 . . . . . . 17 G CO . 17133 1 120 . 1 1 17 17 GLY CA C 13 45.244 0.096 . 1 . . . . 17 G CA . 17133 1 121 . 1 1 17 17 GLY N N 15 107.542 0.031 . 1 . . . . 17 G N . 17133 1 122 . 1 1 18 18 CYS H H 1 7.951 0.003 . 1 . . . . 18 C HN . 17133 1 123 . 1 1 18 18 CYS HA H 1 4.411 0.006 . 1 . . . . 18 C HA . 17133 1 124 . 1 1 18 18 CYS HB2 H 1 2.582 0.007 . 2 . . . . 18 C HB2 . 17133 1 125 . 1 1 18 18 CYS HB3 H 1 3.107 0.007 . 2 . . . . 18 C HB3 . 17133 1 126 . 1 1 18 18 CYS C C 13 175.905 0.000 . . . . . . 18 C CO . 17133 1 127 . 1 1 18 18 CYS CA C 13 59.966 0.024 . 1 . . . . 18 C CA . 17133 1 128 . 1 1 18 18 CYS CB C 13 31.078 0.021 . 1 . . . . 18 C CB . 17133 1 129 . 1 1 18 18 CYS N N 15 123.673 0.027 . 1 . . . . 18 C N . 17133 1 130 . 1 1 19 19 GLY H H 1 7.727 0.001 . 1 . . . . 19 G HN . 17133 1 131 . 1 1 19 19 GLY HA2 H 1 3.946 0.000 . 2 . . . . 19 G HA2 . 17133 1 132 . 1 1 19 19 GLY HA3 H 1 3.950 0.000 . 2 . . . . 19 G HA3 . 17133 1 133 . 1 1 19 19 GLY C C 13 173.781 0.000 . . . . . . 19 G CO . 17133 1 134 . 1 1 19 19 GLY CA C 13 46.194 0.000 . 1 . . . . 19 G CA . 17133 1 135 . 1 1 19 19 GLY N N 15 104.382 0.014 . 1 . . . . 19 G N . 17133 1 136 . 1 1 20 20 ASN H H 1 8.438 0.001 . 1 . . . . 20 N HN . 17133 1 137 . 1 1 20 20 ASN HA H 1 4.256 0.006 . 1 . . . . 20 N HA . 17133 1 138 . 1 1 20 20 ASN HB2 H 1 2.506 0.005 . 2 . . . . 20 N HB2 . 17133 1 139 . 1 1 20 20 ASN HB3 H 1 2.581 0.002 . 2 . . . . 20 N HB3 . 17133 1 140 . 1 1 20 20 ASN HD21 H 1 6.877 0.002 . 2 . . . . 20 N HD21 . 17133 1 141 . 1 1 20 20 ASN HD22 H 1 6.837 0.000 . 2 . . . . 20 N HD22 . 17133 1 142 . 1 1 20 20 ASN C C 13 173.846 0.000 . . . . . . 20 N CO . 17133 1 143 . 1 1 20 20 ASN CA C 13 54.713 0.070 . 1 . . . . 20 N CA . 17133 1 144 . 1 1 20 20 ASN CB C 13 40.944 0.085 . 1 . . . . 20 N CB . 17133 1 145 . 1 1 20 20 ASN N N 15 121.355 0.034 . 1 . . . . 20 N N . 17133 1 146 . 1 1 20 20 ASN ND2 N 15 117.192 0.001 . 1 . . . . 20 N ND2 . 17133 1 147 . 1 1 21 21 GLN H H 1 7.963 0.008 . 1 . . . . 21 Q HN . 17133 1 148 . 1 1 21 21 GLN HA H 1 4.170 0.005 . 1 . . . . 21 Q HA . 17133 1 149 . 1 1 21 21 GLN HB2 H 1 1.663 0.005 . 2 . . . . 21 Q HB2 . 17133 1 150 . 1 1 21 21 GLN HB3 H 1 2.059 0.000 . 2 . . . . 21 Q HB3 . 17133 1 151 . 1 1 21 21 GLN HE21 H 1 7.360 0.003 . 2 . . . . 21 Q HE21 . 17133 1 152 . 1 1 21 21 GLN HE22 H 1 6.586 0.004 . 2 . . . . 21 Q HE22 . 17133 1 153 . 1 1 21 21 GLN HG2 H 1 2.037 0.000 . 2 . . . . 21 Q HG2 . 17133 1 154 . 1 1 21 21 GLN C C 13 174.536 0.000 . . . . . . 21 Q CO . 17133 1 155 . 1 1 21 21 GLN CA C 13 55.092 0.160 . 1 . . . . 21 Q CA . 17133 1 156 . 1 1 21 21 GLN CB C 13 28.650 0.031 . 1 . . . . 21 Q CB . 17133 1 157 . 1 1 21 21 GLN CG C 13 33.014 0.087 . 1 . . . . 21 Q CG . 17133 1 158 . 1 1 21 21 GLN N N 15 123.551 0.030 . 1 . . . . 21 Q N . 17133 1 159 . 1 1 21 21 GLN NE2 N 15 110.545 0.000 . 1 . . . . 21 Q NE2 . 17133 1 160 . 1 1 22 22 ASN H H 1 8.506 0.002 . 1 . . . . 22 N HN . 17133 1 161 . 1 1 22 22 ASN HA H 1 4.277 0.001 . 1 . . . . 22 N HA . 17133 1 162 . 1 1 22 22 ASN HB2 H 1 1.240 0.004 . 2 . . . . 22 N QB . 17133 1 163 . 1 1 22 22 ASN HB3 H 1 1.240 0.004 . 2 . . . . 22 N QB . 17133 1 164 . 1 1 22 22 ASN C C 13 173.441 0.000 . . . . . . 22 N CO . 17133 1 165 . 1 1 22 22 ASN CA C 13 52.247 0.011 . 1 . . . . 22 N CA . 17133 1 166 . 1 1 22 22 ASN CB C 13 43.281 0.007 . 1 . . . . 22 N CB . 17133 1 167 . 1 1 22 22 ASN N N 15 122.428 0.020 . 1 . . . . 22 N N . 17133 1 168 . 1 1 23 23 PHE H H 1 6.764 0.001 . 1 . . . . 23 F HN . 17133 1 169 . 1 1 23 23 PHE HA H 1 4.458 0.006 . 1 . . . . 23 F HA . 17133 1 170 . 1 1 23 23 PHE HB2 H 1 2.480 0.006 . 2 . . . . 23 F HB2 . 17133 1 171 . 1 1 23 23 PHE HB3 H 1 1.402 0.007 . 2 . . . . 23 F HB3 . 17133 1 172 . 1 1 23 23 PHE C C 13 177.540 0.000 . . . . . . 23 F CO . 17133 1 173 . 1 1 23 23 PHE CA C 13 56.490 0.033 . 1 . . . . 23 F CA . 17133 1 174 . 1 1 23 23 PHE CB C 13 39.376 0.077 . 1 . . . . 23 F CB . 17133 1 175 . 1 1 23 23 PHE N N 15 116.962 0.013 . 1 . . . . 23 F N . 17133 1 176 . 1 1 24 24 ALA H H 1 9.003 0.001 . 1 . . . . 24 A HN . 17133 1 177 . 1 1 24 24 ALA HA H 1 4.103 0.008 . 1 . . . . 24 A HA . 17133 1 178 . 1 1 24 24 ALA HB1 H 1 1.502 0.007 . 1 . . . . 24 A HB . 17133 1 179 . 1 1 24 24 ALA HB2 H 1 1.502 0.007 . 1 . . . . 24 A HB . 17133 1 180 . 1 1 24 24 ALA HB3 H 1 1.502 0.007 . 1 . . . . 24 A HB . 17133 1 181 . 1 1 24 24 ALA C C 13 177.500 0.000 . . . . . . 24 A CO . 17133 1 182 . 1 1 24 24 ALA CA C 13 55.605 0.073 . 1 . . . . 24 A CA . 17133 1 183 . 1 1 24 24 ALA CB C 13 20.085 0.006 . 1 . . . . 24 A CB . 17133 1 184 . 1 1 24 24 ALA N N 15 122.209 0.036 . 1 . . . . 24 A N . 17133 1 185 . 1 1 25 25 TRP H H 1 6.727 0.001 . 1 . . . . 25 W HN . 17133 1 186 . 1 1 25 25 TRP HA H 1 4.518 0.005 . 1 . . . . 25 W HA . 17133 1 187 . 1 1 25 25 TRP HB2 H 1 3.601 0.009 . 2 . . . . 25 W HB2 . 17133 1 188 . 1 1 25 25 TRP HB3 H 1 3.202 0.010 . 2 . . . . 25 W HB3 . 17133 1 189 . 1 1 25 25 TRP C C 13 177.307 0.000 . . . . . . 25 W CO . 17133 1 190 . 1 1 25 25 TRP CA C 13 55.775 0.105 . 1 . . . . 25 W CA . 17133 1 191 . 1 1 25 25 TRP CB C 13 28.282 0.037 . 1 . . . . 25 W CB . 17133 1 192 . 1 1 25 25 TRP N N 15 108.574 0.008 . 1 . . . . 25 W N . 17133 1 193 . 1 1 26 26 ARG H H 1 7.763 0.001 . 1 . . . . 26 R HN . 17133 1 194 . 1 1 26 26 ARG HA H 1 4.421 0.004 . 1 . . . . 26 R HA . 17133 1 195 . 1 1 26 26 ARG HB2 H 1 1.826 0.004 . 2 . . . . 26 R HB2 . 17133 1 196 . 1 1 26 26 ARG HB3 H 1 1.963 0.005 . 2 . . . . 26 R HB3 . 17133 1 197 . 1 1 26 26 ARG HD2 H 1 3.165 0.008 . 2 . . . . 26 R QD . 17133 1 198 . 1 1 26 26 ARG HD3 H 1 3.165 0.008 . 2 . . . . 26 R QD . 17133 1 199 . 1 1 26 26 ARG HG2 H 1 1.098 0.006 . 2 . . . . 26 R QG . 17133 1 200 . 1 1 26 26 ARG HG3 H 1 1.098 0.006 . 2 . . . . 26 R QG . 17133 1 201 . 1 1 26 26 ARG C C 13 177.156 0.000 . . . . . . 26 R CO . 17133 1 202 . 1 1 26 26 ARG CA C 13 56.847 0.067 . 1 . . . . 26 R CA . 17133 1 203 . 1 1 26 26 ARG CB C 13 30.286 0.008 . 1 . . . . 26 R CB . 17133 1 204 . 1 1 26 26 ARG CD C 13 43.426 0.031 . 1 . . . . 26 R CD . 17133 1 205 . 1 1 26 26 ARG CG C 13 27.882 0.000 . 1 . . . . 26 R CG . 17133 1 206 . 1 1 26 26 ARG N N 15 122.872 0.010 . 1 . . . . 26 R N . 17133 1 207 . 1 1 27 27 THR H H 1 8.780 0.003 . 1 . . . . 27 T HN . 17133 1 208 . 1 1 27 27 THR HA H 1 4.458 0.008 . 1 . . . . 27 T HA . 17133 1 209 . 1 1 27 27 THR HB H 1 4.143 0.001 . 1 . . . . 27 T HB . 17133 1 210 . 1 1 27 27 THR HG21 H 1 1.231 0.000 . . . . . . 27 T HG2 . 17133 1 211 . 1 1 27 27 THR HG22 H 1 1.231 0.000 . . . . . . 27 T HG2 . 17133 1 212 . 1 1 27 27 THR HG23 H 1 1.231 0.000 . . . . . . 27 T HG2 . 17133 1 213 . 1 1 27 27 THR C C 13 174.538 0.000 . . . . . . 27 T CO . 17133 1 214 . 1 1 27 27 THR CA C 13 62.395 0.063 . 1 . . . . 27 T CA . 17133 1 215 . 1 1 27 27 THR CB C 13 68.765 0.011 . 1 . . . . 27 T CB . 17133 1 216 . 1 1 27 27 THR CG2 C 13 22.283 0.000 . . . . . . 27 T CG . 17133 1 217 . 1 1 27 27 THR N N 15 112.201 0.025 . 1 . . . . 27 T N . 17133 1 218 . 1 1 28 28 GLU H H 1 7.711 0.003 . 1 . . . . 28 E HN . 17133 1 219 . 1 1 28 28 GLU HA H 1 5.120 0.001 . 1 . . . . 28 E HA . 17133 1 220 . 1 1 28 28 GLU HB2 H 1 1.654 0.001 . 2 . . . . 28 E HB2 . 17133 1 221 . 1 1 28 28 GLU HB3 H 1 1.921 0.004 . 2 . . . . 28 E HB3 . 17133 1 222 . 1 1 28 28 GLU HG2 H 1 2.070 0.000 . 2 . . . . 28 E HG2 . 17133 1 223 . 1 1 28 28 GLU C C 13 174.611 0.000 . . . . . . 28 E CO . 17133 1 224 . 1 1 28 28 GLU CA C 13 54.117 0.011 . 1 . . . . 28 E CA . 17133 1 225 . 1 1 28 28 GLU CB C 13 32.578 0.008 . 1 . . . . 28 E CB . 17133 1 226 . 1 1 28 28 GLU CG C 13 35.112 0.000 . 1 . . . . 28 E CG . 17133 1 227 . 1 1 28 28 GLU N N 15 119.548 0.036 . 1 . . . . 28 E N . 17133 1 228 . 1 1 29 29 CYS H H 1 9.676 0.001 . 1 . . . . 29 C HN . 17133 1 229 . 1 1 29 29 CYS HA H 1 3.956 0.004 . 1 . . . . 29 C HA . 17133 1 230 . 1 1 29 29 CYS HB2 H 1 3.279 0.006 . 2 . . . . 29 C HB2 . 17133 1 231 . 1 1 29 29 CYS HB3 H 1 3.062 0.007 . 2 . . . . 29 C HB3 . 17133 1 232 . 1 1 29 29 CYS C C 13 178.264 0.000 . . . . . . 29 C CO . 17133 1 233 . 1 1 29 29 CYS CA C 13 58.722 0.145 . 1 . . . . 29 C CA . 17133 1 234 . 1 1 29 29 CYS CB C 13 30.967 0.008 . 1 . . . . 29 C CB . 17133 1 235 . 1 1 29 29 CYS N N 15 126.419 0.020 . 1 . . . . 29 C N . 17133 1 236 . 1 1 30 30 ASN H H 1 8.525 0.001 . 1 . . . . 30 N HN . 17133 1 237 . 1 1 30 30 ASN HA H 1 4.405 0.006 . 1 . . . . 30 N HA . 17133 1 238 . 1 1 30 30 ASN HB2 H 1 2.723 0.004 . 2 . . . . 30 N HB2 . 17133 1 239 . 1 1 30 30 ASN HB3 H 1 2.473 0.006 . 2 . . . . 30 N HB3 . 17133 1 240 . 1 1 30 30 ASN HD21 H 1 7.525 0.003 . 2 . . . . 30 N HD21 . 17133 1 241 . 1 1 30 30 ASN HD22 H 1 6.948 0.003 . 2 . . . . 30 N HD22 . 17133 1 242 . 1 1 30 30 ASN C C 13 174.913 0.000 . . . . . . 30 N CO . 17133 1 243 . 1 1 30 30 ASN CA C 13 56.017 0.053 . 1 . . . . 30 N CA . 17133 1 244 . 1 1 30 30 ASN CB C 13 38.729 0.060 . 1 . . . . 30 N CB . 17133 1 245 . 1 1 30 30 ASN N N 15 127.313 0.012 . 1 . . . . 30 N N . 17133 1 246 . 1 1 30 30 ASN ND2 N 15 113.138 0.002 . 1 . . . . 30 N ND2 . 17133 1 247 . 1 1 31 31 GLN H H 1 9.065 0.002 . 1 . . . . 31 Q HN . 17133 1 248 . 1 1 31 31 GLN HA H 1 4.366 0.006 . 1 . . . . 31 Q HA . 17133 1 249 . 1 1 31 31 GLN HB2 H 1 2.020 0.006 . 2 . . . . 31 Q HB2 . 17133 1 250 . 1 1 31 31 GLN HB3 H 1 1.761 0.006 . 2 . . . . 31 Q HB3 . 17133 1 251 . 1 1 31 31 GLN HE21 H 1 7.352 0.003 . 2 . . . . 31 Q HE21 . 17133 1 252 . 1 1 31 31 GLN HE22 H 1 6.801 0.003 . 2 . . . . 31 Q HE22 . 17133 1 253 . 1 1 31 31 GLN HG2 H 1 2.180 0.011 . 2 . . . . 31 Q HG2 . 17133 1 254 . 1 1 31 31 GLN HG3 H 1 2.168 0.000 . 2 . . . . 31 Q HG3 . 17133 1 255 . 1 1 31 31 GLN C C 13 176.652 0.000 . . . . . . 31 Q CO . 17133 1 256 . 1 1 31 31 GLN CA C 13 57.543 0.047 . 1 . . . . 31 Q CA . 17133 1 257 . 1 1 31 31 GLN CB C 13 30.330 0.049 . 1 . . . . 31 Q CB . 17133 1 258 . 1 1 31 31 GLN CG C 13 33.507 0.075 . 1 . . . . 31 Q CG . 17133 1 259 . 1 1 31 31 GLN N N 15 120.707 0.007 . 1 . . . . 31 Q N . 17133 1 260 . 1 1 31 31 GLN NE2 N 15 112.454 0.000 . 1 . . . . 31 Q NE2 . 17133 1 261 . 1 1 32 32 CYS H H 1 8.102 0.002 . 1 . . . . 32 C HN . 17133 1 262 . 1 1 32 32 CYS HA H 1 4.906 0.005 . 1 . . . . 32 C HA . 17133 1 263 . 1 1 32 32 CYS HB2 H 1 3.115 0.007 . 2 . . . . 32 C HB2 . 17133 1 264 . 1 1 32 32 CYS HB3 H 1 2.648 0.009 . 2 . . . . 32 C HB3 . 17133 1 265 . 1 1 32 32 CYS C C 13 176.384 0.000 . . . . . . 32 C CO . 17133 1 266 . 1 1 32 32 CYS CA C 13 59.064 0.136 . 1 . . . . 32 C CA . 17133 1 267 . 1 1 32 32 CYS CB C 13 31.993 0.032 . 1 . . . . 32 C CB . 17133 1 268 . 1 1 32 32 CYS N N 15 118.378 0.029 . 1 . . . . 32 C N . 17133 1 269 . 1 1 33 33 LYS H H 1 7.716 0.003 . 1 . . . . 33 K HN . 17133 1 270 . 1 1 33 33 LYS HA H 1 4.066 0.006 . 1 . . . . 33 K HA . 17133 1 271 . 1 1 33 33 LYS HB2 H 1 2.038 0.051 . 2 . . . . 33 K HB2 . 17133 1 272 . 1 1 33 33 LYS HB3 H 1 2.094 0.042 . 2 . . . . 33 K HB3 . 17133 1 273 . 1 1 33 33 LYS HD2 H 1 1.599 0.000 . 2 . . . . 33 K HD2 . 17133 1 274 . 1 1 33 33 LYS HG2 H 1 1.300 0.000 . 2 . . . . 33 K HG2 . 17133 1 275 . 1 1 33 33 LYS HG3 H 1 1.246 0.000 . 2 . . . . 33 K HG3 . 17133 1 276 . 1 1 33 33 LYS C C 13 174.898 0.000 . . . . . . 33 K CO . 17133 1 277 . 1 1 33 33 LYS CA C 13 58.636 0.054 . 1 . . . . 33 K CA . 17133 1 278 . 1 1 33 33 LYS CB C 13 29.600 0.005 . 1 . . . . 33 K CB . 17133 1 279 . 1 1 33 33 LYS CD C 13 28.921 0.000 . 1 . . . . 33 K CD . 17133 1 280 . 1 1 33 33 LYS CE C 13 42.351 0.000 . 1 . . . . 33 K CE . 17133 1 281 . 1 1 33 33 LYS CG C 13 25.476 0.000 . 1 . . . . 33 K CG . 17133 1 282 . 1 1 33 33 LYS N N 15 117.253 0.004 . 1 . . . . 33 K N . 17133 1 283 . 1 1 34 34 ALA H H 1 9.013 0.001 . 1 . . . . 34 A HN . 17133 1 284 . 1 1 34 34 ALA CA C 13 51.967 0.000 . 1 . . . . 34 A CA . 17133 1 285 . 1 1 34 34 ALA CB C 13 18.870 0.000 . 1 . . . . 34 A CB . 17133 1 286 . 1 1 34 34 ALA N N 15 127.711 0.015 . 1 . . . . 34 A N . 17133 1 287 . 1 1 35 35 PRO HA H 1 4.520 0.000 . 1 . . . . 35 P HA . 17133 1 288 . 1 1 35 35 PRO HB2 H 1 2.298 0.000 . 2 . . . . 35 P HB2 . 17133 1 289 . 1 1 35 35 PRO HB3 H 1 1.750 0.000 . 2 . . . . 35 P HB3 . 17133 1 290 . 1 1 35 35 PRO C C 13 175.794 0.000 . . . . . . 35 P CO . 17133 1 291 . 1 1 35 35 PRO CA C 13 62.365 0.033 . 1 . . . . 35 P CA . 17133 1 292 . 1 1 35 35 PRO CB C 13 32.238 0.023 . 1 . . . . 35 P CB . 17133 1 293 . 1 1 35 35 PRO CD C 13 50.420 0.000 . 1 . . . . 35 P CD . 17133 1 294 . 1 1 35 35 PRO CG C 13 27.456 0.000 . 1 . . . . 35 P CG . 17133 1 295 . 1 1 36 36 LYS H H 1 7.293 0.002 . 1 . . . . 36 K HN . 17133 1 296 . 1 1 36 36 LYS CA C 13 54.281 0.000 . 1 . . . . 36 K CA . 17133 1 297 . 1 1 36 36 LYS CB C 13 33.552 0.000 . 1 . . . . 36 K CB . 17133 1 298 . 1 1 36 36 LYS N N 15 123.246 0.029 . 1 . . . . 36 K N . 17133 1 299 . 1 1 37 37 PRO HA H 1 4.238 0.004 . 1 . . . . 37 P HA . 17133 1 300 . 1 1 37 37 PRO HB2 H 1 2.187 0.010 . 2 . . . . 37 P HB2 . 17133 1 301 . 1 1 37 37 PRO HB3 H 1 1.793 0.006 . 2 . . . . 37 P HB3 . 17133 1 302 . 1 1 37 37 PRO C C 13 176.453 0.000 . . . . . . 37 P CO . 17133 1 303 . 1 1 37 37 PRO CA C 13 62.873 0.034 . 1 . . . . 37 P CA . 17133 1 304 . 1 1 37 37 PRO CB C 13 32.260 0.013 . 1 . . . . 37 P CB . 17133 1 305 . 1 1 37 37 PRO CD C 13 51.391 0.000 . 1 . . . . 37 P CD . 17133 1 306 . 1 1 37 37 PRO CG C 13 27.332 0.000 . 1 . . . . 37 P CG . 17133 1 307 . 1 1 38 38 GLU H H 1 8.392 0.002 . 1 . . . . 38 E HN . 17133 1 308 . 1 1 38 38 GLU HA H 1 4.124 0.007 . 1 . . . . 38 E HA . 17133 1 309 . 1 1 38 38 GLU HB2 H 1 1.955 0.007 . 2 . . . . 38 E HB2 . 17133 1 310 . 1 1 38 38 GLU HB3 H 1 1.810 0.007 . 2 . . . . 38 E HB3 . 17133 1 311 . 1 1 38 38 GLU HG2 H 1 2.175 0.014 . 2 . . . . 38 E HG2 . 17133 1 312 . 1 1 38 38 GLU HG3 H 1 2.149 0.000 . 2 . . . . 38 E HG3 . 17133 1 313 . 1 1 38 38 GLU C C 13 175.941 0.000 . . . . . . 38 E CO . 17133 1 314 . 1 1 38 38 GLU CA C 13 56.483 0.129 . 1 . . . . 38 E CA . 17133 1 315 . 1 1 38 38 GLU CB C 13 30.762 0.026 . 1 . . . . 38 E CB . 17133 1 316 . 1 1 38 38 GLU CG C 13 36.316 0.043 . 1 . . . . 38 E CG . 17133 1 317 . 1 1 38 38 GLU N N 15 122.675 0.018 . 1 . . . . 38 E N . 17133 1 318 . 1 1 39 39 GLY H H 1 7.937 0.005 . 1 . . . . 39 G HN . 17133 1 319 . 1 1 39 39 GLY CA C 13 46.212 0.000 . 1 . . . . 39 G CA . 17133 1 320 . 1 1 39 39 GLY N N 15 116.349 0.025 . 1 . . . . 39 G N . 17133 1 stop_ save_