################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5227 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '1H-15N HSQC' 1 $sample_1 . 5227 1 2 '1H-13C CT-HSQC' 1 $sample_1 . 5227 1 3 CBCA(CO)NH 1 $sample_1 . 5227 1 4 HNCACB 1 $sample_1 . 5227 1 5 HNCO 1 $sample_1 . 5227 1 6 HN(CA)CO 1 $sample_1 . 5227 1 7 HBHACONH 1 $sample_1 . 5227 1 8 HCCHTOCSY 1 $sample_1 . 5227 1 9 'CH3-filtered (1H13C13C) HCCHTOCSY' 1 $sample_1 . 5227 1 10 'CCC TOCSY NNH' 1 $sample_1 . 5227 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 1 1 GLY HA2 H 1 4.033 0.019 . 2 . . . . . . . . 5227 1 2 . 1 1 1 1 GLY HA3 H 1 3.983 0.019 . 2 . . . . . . . . 5227 1 3 . 1 1 1 1 GLY CA C 13 43.59 0.042 . 1 . . . . . . . . 5227 1 4 . 1 1 2 2 SER HA H 1 4.510 0.030 . 2 . . . . . . . . 5227 1 5 . 1 1 2 2 SER HB2 H 1 4.121 0.032 . 2 . . . . . . . . 5227 1 6 . 1 1 2 2 SER HB3 H 1 3.986 0.032 . 2 . . . . . . . . 5227 1 7 . 1 1 2 2 SER C C 13 175.71 0.100 . 1 . . . . . . . . 5227 1 8 . 1 1 2 2 SER CA C 13 59.13 0.040 . 1 . . . . . . . . 5227 1 9 . 1 1 2 2 SER CB C 13 63.56 0.040 . 1 . . . . . . . . 5227 1 10 . 1 1 3 3 ALA H H 1 8.923 0.060 . 1 . . . . . . . . 5227 1 11 . 1 1 3 3 ALA HA H 1 4.176 0.033 . 1 . . . . . . . . 5227 1 12 . 1 1 3 3 ALA HB1 H 1 1.516 0.028 . 1 . . . . . . . . 5227 1 13 . 1 1 3 3 ALA HB2 H 1 1.516 0.028 . 1 . . . . . . . . 5227 1 14 . 1 1 3 3 ALA HB3 H 1 1.516 0.028 . 1 . . . . . . . . 5227 1 15 . 1 1 3 3 ALA C C 13 179.32 0.100 . 1 . . . . . . . . 5227 1 16 . 1 1 3 3 ALA CA C 13 55.17 0.042 . 1 . . . . . . . . 5227 1 17 . 1 1 3 3 ALA CB C 13 19.15 0.042 . 1 . . . . . . . . 5227 1 18 . 1 1 3 3 ALA N N 15 125.27 0.125 . 1 . . . . . . . . 5227 1 19 . 1 1 4 4 ARG H H 1 8.412 0.060 . 1 . . . . . . . . 5227 1 20 . 1 1 4 4 ARG HA H 1 4.232 0.033 . 1 . . . . . . . . 5227 1 21 . 1 1 4 4 ARG HB2 H 1 2.029 0.030 . 2 . . . . . . . . 5227 1 22 . 1 1 4 4 ARG HB3 H 1 1.932 0.030 . 2 . . . . . . . . 5227 1 23 . 1 1 4 4 ARG HG2 H 1 1.771 0.032 . 2 . . . . . . . . 5227 1 24 . 1 1 4 4 ARG HG3 H 1 1.642 0.030 . 2 . . . . . . . . 5227 1 25 . 1 1 4 4 ARG HD2 H 1 3.271 0.031 . 1 . . . . . . . . 5227 1 26 . 1 1 4 4 ARG HE H 1 7.472 0.060 . 1 . . . . . . . . 5227 1 27 . 1 1 4 4 ARG C C 13 178.29 0.100 . 1 . . . . . . . . 5227 1 28 . 1 1 4 4 ARG CA C 13 60.23 0.043 . 1 . . . . . . . . 5227 1 29 . 1 1 4 4 ARG CB C 13 29.77 0.042 . 1 . . . . . . . . 5227 1 30 . 1 1 4 4 ARG CG C 13 28.05 0.041 . 1 . . . . . . . . 5227 1 31 . 1 1 4 4 ARG CD C 13 43.20 0.042 . 1 . . . . . . . . 5227 1 32 . 1 1 4 4 ARG CZ C 13 159.53 0.100 . 1 . . . . . . . . 5227 1 33 . 1 1 4 4 ARG N N 15 118.45 0.125 . 1 . . . . . . . . 5227 1 34 . 1 1 4 4 ARG NE N 15 97.79 0.125 . 1 . . . . . . . . 5227 1 35 . 1 1 5 5 ARG H H 1 7.957 0.060 . 1 . . . . . . . . 5227 1 36 . 1 1 5 5 ARG HA H 1 4.252 0.032 . 1 . . . . . . . . 5227 1 37 . 1 1 5 5 ARG HB2 H 1 2.043 0.024 . 2 . . . . . . . . 5227 1 38 . 1 1 5 5 ARG HB3 H 1 2.021 0.027 . 2 . . . . . . . . 5227 1 39 . 1 1 5 5 ARG HG2 H 1 1.803 0.031 . 1 . . . . . . . . 5227 1 40 . 1 1 5 5 ARG HD2 H 1 3.330 0.031 . 1 . . . . . . . . 5227 1 41 . 1 1 5 5 ARG HE H 1 7.811 0.060 . 1 . . . . . . . . 5227 1 42 . 1 1 5 5 ARG C C 13 178.94 0.100 . 1 . . . . . . . . 5227 1 43 . 1 1 5 5 ARG CA C 13 58.72 0.043 . 1 . . . . . . . . 5227 1 44 . 1 1 5 5 ARG CB C 13 29.59 0.048 . 1 . . . . . . . . 5227 1 45 . 1 1 5 5 ARG CG C 13 27.54 0.040 . 1 . . . . . . . . 5227 1 46 . 1 1 5 5 ARG CD C 13 43.01 0.042 . 1 . . . . . . . . 5227 1 47 . 1 1 5 5 ARG CZ C 13 159.86 0.100 . 1 . . . . . . . . 5227 1 48 . 1 1 5 5 ARG N N 15 118.42 0.125 . 1 . . . . . . . . 5227 1 49 . 1 1 5 5 ARG NE N 15 98.00 0.125 . 1 . . . . . . . . 5227 1 50 . 1 1 6 6 LYS H H 1 7.862 0.060 . 1 . . . . . . . . 5227 1 51 . 1 1 6 6 LYS HA H 1 4.083 0.026 . 1 . . . . . . . . 5227 1 52 . 1 1 6 6 LYS HB2 H 1 2.000 0.031 . 2 . . . . . . . . 5227 1 53 . 1 1 6 6 LYS HB3 H 1 1.759 0.028 . 2 . . . . . . . . 5227 1 54 . 1 1 6 6 LYS HG2 H 1 1.666 0.032 . 2 . . . . . . . . 5227 1 55 . 1 1 6 6 LYS HG3 H 1 1.449 0.031 . 2 . . . . . . . . 5227 1 56 . 1 1 6 6 LYS HD2 H 1 1.671 0.032 . 2 . . . . . . . . 5227 1 57 . 1 1 6 6 LYS HD3 H 1 1.572 0.030 . 2 . . . . . . . . 5227 1 58 . 1 1 6 6 LYS HE2 H 1 2.899 0.030 . 2 . . . . . . . . 5227 1 59 . 1 1 6 6 LYS C C 13 180.38 0.100 . 1 . . . . . . . . 5227 1 60 . 1 1 6 6 LYS CA C 13 60.17 0.043 . 1 . . . . . . . . 5227 1 61 . 1 1 6 6 LYS CB C 13 33.10 0.036 . 1 . . . . . . . . 5227 1 62 . 1 1 6 6 LYS CG C 13 26.07 0.041 . 1 . . . . . . . . 5227 1 63 . 1 1 6 6 LYS CD C 13 29.49 0.040 . 1 . . . . . . . . 5227 1 64 . 1 1 6 6 LYS CE C 13 42.15 0.041 . 1 . . . . . . . . 5227 1 65 . 1 1 6 6 LYS N N 15 119.09 0.125 . 1 . . . . . . . . 5227 1 66 . 1 1 7 7 TRP H H 1 8.190 0.060 . 1 . . . . . . . . 5227 1 67 . 1 1 7 7 TRP HA H 1 4.147 0.031 . 1 . . . . . . . . 5227 1 68 . 1 1 7 7 TRP HB2 H 1 3.574 0.032 . 2 . . . . . . . . 5227 1 69 . 1 1 7 7 TRP HB3 H 1 2.998 0.032 . 2 . . . . . . . . 5227 1 70 . 1 1 7 7 TRP HE1 H 1 10.304 0.080 . 1 . . . . . . . . 5227 1 71 . 1 1 7 7 TRP C C 13 178.57 0.100 . 1 . . . . . . . . 5227 1 72 . 1 1 7 7 TRP CA C 13 61.25 0.044 . 1 . . . . . . . . 5227 1 73 . 1 1 7 7 TRP CB C 13 30.06 0.067 . 1 . . . . . . . . 5227 1 74 . 1 1 7 7 TRP N N 15 121.22 0.125 . 1 . . . . . . . . 5227 1 75 . 1 1 7 7 TRP NE1 N 15 128.00 0.125 . 1 . . . . . . . . 5227 1 76 . 1 1 8 8 GLN H H 1 8.26 0.060 . 1 . . . . . . . . 5227 1 77 . 1 1 8 8 GLN HA H 1 3.848 0.030 . 1 . . . . . . . . 5227 1 78 . 1 1 8 8 GLN HB2 H 1 2.155 0.029 . 2 . . . . . . . . 5227 1 79 . 1 1 8 8 GLN HB3 H 1 1.830 0.024 . 2 . . . . . . . . 5227 1 80 . 1 1 8 8 GLN HG2 H 1 2.559 0.033 . 2 . . . . . . . . 5227 1 81 . 1 1 8 8 GLN HG3 H 1 2.416 0.032 . 2 . . . . . . . . 5227 1 82 . 1 1 8 8 GLN HE21 H 1 7.214 0.060 . 2 . . . . . . . . 5227 1 83 . 1 1 8 8 GLN HE22 H 1 6.724 0.060 . 2 . . . . . . . . 5227 1 84 . 1 1 8 8 GLN C C 13 177.26 0.100 . 1 . . . . . . . . 5227 1 85 . 1 1 8 8 GLN CA C 13 59.05 0.043 . 1 . . . . . . . . 5227 1 86 . 1 1 8 8 GLN CB C 13 28.13 0.041 . 1 . . . . . . . . 5227 1 87 . 1 1 8 8 GLN CG C 13 34.31 0.041 . 1 . . . . . . . . 5227 1 88 . 1 1 8 8 GLN N N 15 117.00 0.125 . 1 . . . . . . . . 5227 1 89 . 1 1 8 8 GLN NE2 N 15 110.62 0.125 . 1 . . . . . . . . 5227 1 90 . 1 1 9 9 LYS H H 1 8.495 0.060 . 1 . . . . . . . . 5227 1 91 . 1 1 9 9 LYS HA H 1 4.129 0.026 . 1 . . . . . . . . 5227 1 92 . 1 1 9 9 LYS HB2 H 1 2.035 0.029 . 2 . . . . . . . . 5227 1 93 . 1 1 9 9 LYS HB3 H 1 1.991 0.018 . 2 . . . . . . . . 5227 1 94 . 1 1 9 9 LYS HG2 H 1 1.557 0.029 . 2 . . . . . . . . 5227 1 95 . 1 1 9 9 LYS HG3 H 1 1.399 0.029 . 2 . . . . . . . . 5227 1 96 . 1 1 9 9 LYS HD2 H 1 1.733 0.032 . 2 . . . . . . . . 5227 1 97 . 1 1 9 9 LYS HE2 H 1 2.858 0.031 . 2 . . . . . . . . 5227 1 98 . 1 1 9 9 LYS HE3 H 1 2.802 0.030 . 2 . . . . . . . . 5227 1 99 . 1 1 9 9 LYS C C 13 177.73 0.100 . 1 . . . . . . . . 5227 1 100 . 1 1 9 9 LYS CA C 13 60.17 0.043 . 1 . . . . . . . . 5227 1 101 . 1 1 9 9 LYS CB C 13 32.87 0.041 . 1 . . . . . . . . 5227 1 102 . 1 1 9 9 LYS CG C 13 24.67 0.040 . 1 . . . . . . . . 5227 1 103 . 1 1 9 9 LYS CD C 13 30.42 0.041 . 1 . . . . . . . . 5227 1 104 . 1 1 9 9 LYS CE C 13 41.92 0.041 . 1 . . . . . . . . 5227 1 105 . 1 1 9 9 LYS N N 15 118.50 0.125 . 1 . . . . . . . . 5227 1 106 . 1 1 10 10 THR H H 1 7.495 0.060 . 1 . . . . . . . . 5227 1 107 . 1 1 10 10 THR HA H 1 3.872 0.031 . 1 . . . . . . . . 5227 1 108 . 1 1 10 10 THR HB H 1 4.208 0.028 . 1 . . . . . . . . 5227 1 109 . 1 1 10 10 THR HG21 H 1 1.285 0.026 . 1 . . . . . . . . 5227 1 110 . 1 1 10 10 THR HG22 H 1 1.285 0.026 . 1 . . . . . . . . 5227 1 111 . 1 1 10 10 THR HG23 H 1 1.285 0.026 . 1 . . . . . . . . 5227 1 112 . 1 1 10 10 THR C C 13 176.92 0.100 . 1 . . . . . . . . 5227 1 113 . 1 1 10 10 THR CA C 13 66.97 0.041 . 1 . . . . . . . . 5227 1 114 . 1 1 10 10 THR CB C 13 68.64 0.040 . 1 . . . . . . . . 5227 1 115 . 1 1 10 10 THR CG2 C 13 22.34 0.039 . 1 . . . . . . . . 5227 1 116 . 1 1 10 10 THR N N 15 113.10 0.125 . 1 . . . . . . . . 5227 1 117 . 1 1 11 11 GLY H H 1 8.992 0.060 . 1 . . . . . . . . 5227 1 118 . 1 1 11 11 GLY HA2 H 1 4.182 0.032 . 2 . . . . . . . . 5227 1 119 . 1 1 11 11 GLY HA3 H 1 3.918 0.018 . 2 . . . . . . . . 5227 1 120 . 1 1 11 11 GLY C C 13 176.38 0.100 . 1 . . . . . . . . 5227 1 121 . 1 1 11 11 GLY CA C 13 48.10 0.044 . 1 . . . . . . . . 5227 1 122 . 1 1 11 11 GLY N N 15 110.24 0.125 . 1 . . . . . . . . 5227 1 123 . 1 1 12 12 HIS H H 1 8.947 0.060 . 1 . . . . . . . . 5227 1 124 . 1 1 12 12 HIS HA H 1 4.838 0.077 . 1 . . . . . . . . 5227 1 125 . 1 1 12 12 HIS HB2 H 1 3.655 0.030 . 2 . . . . . . . . 5227 1 126 . 1 1 12 12 HIS HB3 H 1 3.127 0.030 . 2 . . . . . . . . 5227 1 127 . 1 1 12 12 HIS C C 13 178.48 0.100 . 1 . . . . . . . . 5227 1 128 . 1 1 12 12 HIS CA C 13 58.74 0.071 . 1 . . . . . . . . 5227 1 129 . 1 1 12 12 HIS CB C 13 31.12 0.049 . 1 . . . . . . . . 5227 1 130 . 1 1 12 12 HIS N N 15 119.74 0.125 . 1 . . . . . . . . 5227 1 131 . 1 1 13 13 ALA H H 1 8.018 0.060 . 1 . . . . . . . . 5227 1 132 . 1 1 13 13 ALA HA H 1 4.554 0.031 . 1 . . . . . . . . 5227 1 133 . 1 1 13 13 ALA HB1 H 1 1.745 0.029 . 1 . . . . . . . . 5227 1 134 . 1 1 13 13 ALA HB2 H 1 1.745 0.029 . 1 . . . . . . . . 5227 1 135 . 1 1 13 13 ALA HB3 H 1 1.745 0.029 . 1 . . . . . . . . 5227 1 136 . 1 1 13 13 ALA C C 13 178.85 0.100 . 1 . . . . . . . . 5227 1 137 . 1 1 13 13 ALA CA C 13 56.25 0.043 . 1 . . . . . . . . 5227 1 138 . 1 1 13 13 ALA CB C 13 19.08 0.042 . 1 . . . . . . . . 5227 1 139 . 1 1 13 13 ALA N N 15 121.09 0.125 . 1 . . . . . . . . 5227 1 140 . 1 1 14 14 VAL H H 1 8.436 0.060 . 1 . . . . . . . . 5227 1 141 . 1 1 14 14 VAL HA H 1 3.754 0.032 . 1 . . . . . . . . 5227 1 142 . 1 1 14 14 VAL HB H 1 2.468 0.033 . 1 . . . . . . . . 5227 1 143 . 1 1 14 14 VAL HG11 H 1 1.232 0.028 . 2 . . . . . . . . 5227 1 144 . 1 1 14 14 VAL HG12 H 1 1.232 0.028 . 2 . . . . . . . . 5227 1 145 . 1 1 14 14 VAL HG13 H 1 1.232 0.028 . 2 . . . . . . . . 5227 1 146 . 1 1 14 14 VAL HG21 H 1 1.109 0.027 . 2 . . . . . . . . 5227 1 147 . 1 1 14 14 VAL HG22 H 1 1.109 0.027 . 2 . . . . . . . . 5227 1 148 . 1 1 14 14 VAL HG23 H 1 1.109 0.027 . 2 . . . . . . . . 5227 1 149 . 1 1 14 14 VAL C C 13 179.78 0.100 . 1 . . . . . . . . 5227 1 150 . 1 1 14 14 VAL CA C 13 67.362 0.041 . 1 . . . . . . . . 5227 1 151 . 1 1 14 14 VAL CB C 13 32.168 0.039 . 1 . . . . . . . . 5227 1 152 . 1 1 14 14 VAL CG1 C 13 22.843 0.041 . 2 . . . . . . . . 5227 1 153 . 1 1 14 14 VAL CG2 C 13 23.191 0.041 . 2 . . . . . . . . 5227 1 154 . 1 1 14 14 VAL N N 15 116.25 0.125 . 1 . . . . . . . . 5227 1 155 . 1 1 15 15 ARG H H 1 8.972 0.060 . 1 . . . . . . . . 5227 1 156 . 1 1 15 15 ARG HA H 1 4.431 0.033 . 1 . . . . . . . . 5227 1 157 . 1 1 15 15 ARG HB2 H 1 2.155 0.030 . 2 . . . . . . . . 5227 1 158 . 1 1 15 15 ARG HB3 H 1 1.967 0.026 . 2 . . . . . . . . 5227 1 159 . 1 1 15 15 ARG HG2 H 1 2.281 0.032 . 2 . . . . . . . . 5227 1 160 . 1 1 15 15 ARG HG3 H 1 1.557 0.034 . 2 . . . . . . . . 5227 1 161 . 1 1 15 15 ARG HD2 H 1 3.344 0.028 . 2 . . . . . . . . 5227 1 162 . 1 1 15 15 ARG HD3 H 1 3.233 0.031 . 2 . . . . . . . . 5227 1 163 . 1 1 15 15 ARG HE H 1 8.031 0.060 . 1 . . . . . . . . 5227 1 164 . 1 1 15 15 ARG C C 13 178.99 0.100 . 1 . . . . . . . . 5227 1 165 . 1 1 15 15 ARG CA C 13 59.63 0.043 . 1 . . . . . . . . 5227 1 166 . 1 1 15 15 ARG CB C 13 30.38 0.042 . 1 . . . . . . . . 5227 1 167 . 1 1 15 15 ARG CG C 13 29.22 0.041 . 1 . . . . . . . . 5227 1 168 . 1 1 15 15 ARG CD C 13 43.63 0.039 . 1 . . . . . . . . 5227 1 169 . 1 1 15 15 ARG CZ C 13 160.42 0.100 . 1 . . . . . . . . 5227 1 170 . 1 1 15 15 ARG N N 15 120.83 0.125 . 1 . . . . . . . . 5227 1 171 . 1 1 15 15 ARG NE N 15 96.867 0.125 . 1 . . . . . . . . 5227 1 172 . 1 1 16 16 ALA H H 1 8.666 0.060 . 1 . . . . . . . . 5227 1 173 . 1 1 16 16 ALA HA H 1 3.986 0.032 . 1 . . . . . . . . 5227 1 174 . 1 1 16 16 ALA HB1 H 1 1.748 0.030 . 1 . . . . . . . . 5227 1 175 . 1 1 16 16 ALA HB2 H 1 1.748 0.030 . 1 . . . . . . . . 5227 1 176 . 1 1 16 16 ALA HB3 H 1 1.748 0.030 . 1 . . . . . . . . 5227 1 177 . 1 1 16 16 ALA C C 13 179.32 0.100 . 1 . . . . . . . . 5227 1 178 . 1 1 16 16 ALA CA C 13 55.98 0.041 . 1 . . . . . . . . 5227 1 179 . 1 1 16 16 ALA CB C 13 18.77 0.042 . 1 . . . . . . . . 5227 1 180 . 1 1 16 16 ALA N N 15 122.65 0.125 . 1 . . . . . . . . 5227 1 181 . 1 1 17 17 ILE H H 1 7.714 0.060 . 1 . . . . . . . . 5227 1 182 . 1 1 17 17 ILE HA H 1 3.716 0.033 . 1 . . . . . . . . 5227 1 183 . 1 1 17 17 ILE HB H 1 2.263 0.032 . 1 . . . . . . . . 5227 1 184 . 1 1 17 17 ILE HG12 H 1 2.055 0.030 . 2 . . . . . . . . 5227 1 185 . 1 1 17 17 ILE HG13 H 1 1.422 0.032 . 2 . . . . . . . . 5227 1 186 . 1 1 17 17 ILE HG21 H 1 1.030 0.026 . 1 . . . . . . . . 5227 1 187 . 1 1 17 17 ILE HG22 H 1 1.030 0.026 . 1 . . . . . . . . 5227 1 188 . 1 1 17 17 ILE HG23 H 1 1.030 0.026 . 1 . . . . . . . . 5227 1 189 . 1 1 17 17 ILE HD11 H 1 0.933 0.029 . 1 . . . . . . . . 5227 1 190 . 1 1 17 17 ILE HD12 H 1 0.933 0.029 . 1 . . . . . . . . 5227 1 191 . 1 1 17 17 ILE HD13 H 1 0.933 0.029 . 1 . . . . . . . . 5227 1 192 . 1 1 17 17 ILE C C 13 179.13 0.100 . 1 . . . . . . . . 5227 1 193 . 1 1 17 17 ILE CA C 13 65.11 0.041 . 1 . . . . . . . . 5227 1 194 . 1 1 17 17 ILE CB C 13 37.61 0.039 . 1 . . . . . . . . 5227 1 195 . 1 1 17 17 ILE CG1 C 13 28.94 0.041 . 1 . . . . . . . . 5227 1 196 . 1 1 17 17 ILE CG2 C 13 17.56 0.041 . 1 . . . . . . . . 5227 1 197 . 1 1 17 17 ILE CD1 C 13 13.76 0.041 . 1 . . . . . . . . 5227 1 198 . 1 1 17 17 ILE N N 15 115.41 0.125 . 1 . . . . . . . . 5227 1 199 . 1 1 18 18 GLY H H 1 7.835 0.060 . 1 . . . . . . . . 5227 1 200 . 1 1 18 18 GLY HA2 H 1 4.110 0.028 . 2 . . . . . . . . 5227 1 201 . 1 1 18 18 GLY HA3 H 1 4.015 0.031 . 2 . . . . . . . . 5227 1 202 . 1 1 18 18 GLY C C 13 176.29 0.100 . 1 . . . . . . . . 5227 1 203 . 1 1 18 18 GLY CA C 13 47.23 0.045 . 1 . . . . . . . . 5227 1 204 . 1 1 18 18 GLY N N 15 108.24 0.125 . 1 . . . . . . . . 5227 1 205 . 1 1 19 19 ARG H H 1 8.300 0.060 . 1 . . . . . . . . 5227 1 206 . 1 1 19 19 ARG HA H 1 4.305 0.030 . 1 . . . . . . . . 5227 1 207 . 1 1 19 19 ARG HB2 H 1 2.002 0.033 . 2 . . . . . . . . 5227 1 208 . 1 1 19 19 ARG HB3 H 1 1.759 0.033 . 2 . . . . . . . . 5227 1 209 . 1 1 19 19 ARG HG2 H 1 2.020 0.033 . 2 . . . . . . . . 5227 1 210 . 1 1 19 19 ARG HG3 H 1 1.625 0.033 . 2 . . . . . . . . 5227 1 211 . 1 1 19 19 ARG HD2 H 1 3.078 0.033 . 2 . . . . . . . . 5227 1 212 . 1 1 19 19 ARG HD3 H 1 2.984 0.033 . 2 . . . . . . . . 5227 1 213 . 1 1 19 19 ARG HE H 1 9.102 0.060 . 1 . . . . . . . . 5227 1 214 . 1 1 19 19 ARG C C 13 178.10 0.100 . 1 . . . . . . . . 5227 1 215 . 1 1 19 19 ARG CA C 13 58.97 0.045 . 1 . . . . . . . . 5227 1 216 . 1 1 19 19 ARG CB C 13 30.56 0.046 . 1 . . . . . . . . 5227 1 217 . 1 1 19 19 ARG CG C 13 28.98 0.043 . 1 . . . . . . . . 5227 1 218 . 1 1 19 19 ARG CD C 13 44.21 0.043 . 1 . . . . . . . . 5227 1 219 . 1 1 19 19 ARG CZ C 13 159.43 0.100 . 1 . . . . . . . . 5227 1 220 . 1 1 19 19 ARG N N 15 121.49 0.125 . 1 . . . . . . . . 5227 1 221 . 1 1 19 19 ARG NE N 15 85.98 0.125 . 1 . . . . . . . . 5227 1 222 . 1 1 20 20 LEU H H 1 7.884 0.060 . 1 . . . . . . . . 5227 1 223 . 1 1 20 20 LEU HA H 1 4.247 0.032 . 1 . . . . . . . . 5227 1 224 . 1 1 20 20 LEU HB2 H 1 1.906 0.029 . 2 . . . . . . . . 5227 1 225 . 1 1 20 20 LEU HB3 H 1 1.493 0.030 . 2 . . . . . . . . 5227 1 226 . 1 1 20 20 LEU HG H 1 1.841 0.028 . 1 . . . . . . . . 5227 1 227 . 1 1 20 20 LEU HD11 H 1 0.807 0.027 . 2 . . . . . . . . 5227 1 228 . 1 1 20 20 LEU HD12 H 1 0.807 0.027 . 2 . . . . . . . . 5227 1 229 . 1 1 20 20 LEU HD13 H 1 0.807 0.027 . 2 . . . . . . . . 5227 1 230 . 1 1 20 20 LEU HD21 H 1 0.696 0.028 . 2 . . . . . . . . 5227 1 231 . 1 1 20 20 LEU HD22 H 1 0.696 0.028 . 2 . . . . . . . . 5227 1 232 . 1 1 20 20 LEU HD23 H 1 0.696 0.028 . 2 . . . . . . . . 5227 1 233 . 1 1 20 20 LEU C C 13 176.66 0.100 . 1 . . . . . . . . 5227 1 234 . 1 1 20 20 LEU CA C 13 56.07 0.043 . 1 . . . . . . . . 5227 1 235 . 1 1 20 20 LEU CB C 13 44.13 0.042 . 1 . . . . . . . . 5227 1 236 . 1 1 20 20 LEU CG C 13 26.88 0.040 . 1 . . . . . . . . 5227 1 237 . 1 1 20 20 LEU CD1 C 13 24.71 0.041 . 2 . . . . . . . . 5227 1 238 . 1 1 20 20 LEU CD2 C 13 26.03 0.040 . 2 . . . . . . . . 5227 1 239 . 1 1 20 20 LEU N N 15 119.90 0.125 . 1 . . . . . . . . 5227 1 240 . 1 1 21 21 SER H H 1 7.557 0.060 . 1 . . . . . . . . 5227 1 241 . 1 1 21 21 SER HA H 1 4.383 0.029 . 1 . . . . . . . . 5227 1 242 . 1 1 21 21 SER HB2 H 1 4.045 0.032 . 2 . . . . . . . . 5227 1 243 . 1 1 21 21 SER HB3 H 1 3.902 0.032 . 2 . . . . . . . . 5227 1 244 . 1 1 21 21 SER C C 13 178.88 0.100 . 1 . . . . . . . . 5227 1 245 . 1 1 21 21 SER CA C 13 59.85 0.042 . 1 . . . . . . . . 5227 1 246 . 1 1 21 21 SER CB C 13 65.72 0.041 . 1 . . . . . . . . 5227 1 247 . 1 1 21 21 SER N N 15 117.68 0.125 . 1 . . . . . . . . 5227 1 stop_ save_