################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift _Assigned_chem_shift_list.Entry_ID 21010 _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 _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 TOCSY' . . . 21010 1 2 '2D 1H-13C HSQC' . . . 21010 1 3 '2D 1H-1H NOESY' . . . 21010 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 ACE C C 13 24.230 0.05 . 1 . . . . 1 ACE C . 21010 1 2 . 1 1 1 1 ACE H1 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 3 . 1 1 1 1 ACE H2 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 4 . 1 1 1 1 ACE H3 H 1 2.048 0.01 . 1 . . . . 1 ACE H . 21010 1 5 . 1 1 2 2 MET H H 1 8.646 0.01 . 1 . . . . 2 MET H . 21010 1 6 . 1 1 2 2 MET HA H 1 4.469 0.01 . 1 . . . . 2 MET HA . 21010 1 7 . 1 1 2 2 MET HB2 H 1 2.273 0.01 . 2 . . . . 2 MET HB2 . 21010 1 8 . 1 1 2 2 MET HB3 H 1 2.141 0.01 . 2 . . . . 2 MET HB3 . 21010 1 9 . 1 1 2 2 MET HG2 H 1 2.992 0.01 . 2 . . . . 2 MET HG2 . 21010 1 10 . 1 1 2 2 MET HG3 H 1 2.924 0.01 . 2 . . . . 2 MET HG3 . 21010 1 11 . 1 1 2 2 MET HE1 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 12 . 1 1 2 2 MET HE2 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 13 . 1 1 2 2 MET HE3 H 1 2.694 0.01 . 1 . . . . 2 MET ME . 21010 1 14 . 1 1 2 2 MET CA C 13 55.203 0.05 . 1 . . . . 2 MET CA . 21010 1 15 . 1 1 2 2 MET CB C 13 26.682 0.05 . 1 . . . . 2 MET CB . 21010 1 16 . 1 1 2 2 MET CG C 13 50.955 0.05 . 1 . . . . 2 MET CG . 21010 1 17 . 1 1 2 2 MET CE C 13 38.949 0.05 . 1 . . . . 2 MET CE . 21010 1 18 . 1 1 3 3 GLY H H 1 8.722 0.01 . 1 . . . . 3 GLY H . 21010 1 19 . 1 1 3 3 GLY HA2 H 1 3.989 0.01 . 2 . . . . 3 GLY QA . 21010 1 20 . 1 1 3 3 GLY HA3 H 1 3.989 0.01 . 2 . . . . 3 GLY QA . 21010 1 21 . 1 1 3 3 GLY CA C 13 44.971 0.05 . 1 . . . . 3 GLY CA . 21010 1 22 . 1 1 4 4 SER H H 1 8.368 0.01 . 1 . . . . 4 SER H . 21010 1 23 . 1 1 4 4 SER HA H 1 4.443 0.01 . 1 . . . . 4 SER HA . 21010 1 24 . 1 1 4 4 SER HB2 H 1 3.902 0.01 . 2 . . . . 4 SER HB2 . 21010 1 25 . 1 1 4 4 SER HB3 H 1 3.847 0.01 . 2 . . . . 4 SER HB3 . 21010 1 26 . 1 1 4 4 SER CA C 13 57.987 0.05 . 1 . . . . 4 SER CA . 21010 1 27 . 1 1 4 4 SER CB C 13 63.577 0.05 . 1 . . . . 4 SER CB . 21010 1 28 . 1 1 5 5 ALA H H 1 8.576 0.01 . 1 . . . . 5 ALA H . 21010 1 29 . 1 1 5 5 ALA HA H 1 4.340 0.01 . 1 . . . . 5 ALA HA . 21010 1 30 . 1 1 5 5 ALA HB1 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 31 . 1 1 5 5 ALA HB2 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 32 . 1 1 5 5 ALA HB3 H 1 1.397 0.01 . 1 . . . . 5 ALA MB . 21010 1 33 . 1 1 5 5 ALA CA C 13 52.528 0.05 . 1 . . . . 5 ALA CA . 21010 1 34 . 1 1 6 6 ASP H H 1 8.428 0.01 . 1 . . . . 6 ASP H . 21010 1 35 . 1 1 6 6 ASP HA H 1 4.661 0.01 . 1 . . . . 6 ASP HA . 21010 1 36 . 1 1 6 6 ASP HB2 H 1 2.874 0.01 . 2 . . . . 6 ASP HB2 . 21010 1 37 . 1 1 6 6 ASP HB3 H 1 2.788 0.01 . 2 . . . . 6 ASP HB3 . 21010 1 38 . 1 1 6 6 ASP CA C 13 53.101 0.05 . 1 . . . . 6 ASP CA . 21010 1 39 . 1 1 6 6 ASP CB C 13 38.566 0.05 . 1 . . . . 6 ASP CB . 21010 1 40 . 1 1 7 7 GLY H H 1 8.385 0.01 . 1 . . . . 7 GLY H . 21010 1 41 . 1 1 7 7 GLY HA2 H 1 3.930 0.01 . 2 . . . . 7 GLY QA . 21010 1 42 . 1 1 7 7 GLY HA3 H 1 3.930 0.01 . 2 . . . . 7 GLY QA . 21010 1 43 . 1 1 8 8 ALA H H 1 8.236 0.01 . 1 . . . . 8 ALA H . 21010 1 44 . 1 1 8 8 ALA HA H 1 4.249 0.01 . 1 . . . . 8 ALA HA . 21010 1 45 . 1 1 8 8 ALA HB1 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 46 . 1 1 8 8 ALA HB2 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 47 . 1 1 8 8 ALA HB3 H 1 1.385 0.01 . 1 . . . . 8 ALA MB . 21010 1 48 . 1 1 9 9 CYS H H 1 8.482 0.01 . 1 . . . . 9 CYS H . 21010 1 49 . 1 1 9 9 CYS HA H 1 4.630 0.01 . 1 . . . . 9 CYS HA . 21010 1 50 . 1 1 9 9 CYS HB2 H 1 3.105 0.01 . 2 . . . . 9 CYS HB2 . 21010 1 51 . 1 1 9 9 CYS HB3 H 1 2.972 0.01 . 2 . . . . 9 CYS HB3 . 21010 1 52 . 1 1 9 9 CYS CA C 13 55.274 0.05 . 1 . . . . 9 CYS CA . 21010 1 53 . 1 1 9 9 CYS CB C 13 40.935 0.05 . 1 . . . . 9 CYS CB . 21010 1 54 . 1 1 10 10 SER H H 1 8.388 0.01 . 1 . . . . 10 SER H . 21010 1 55 . 1 1 10 10 SER HA H 1 4.467 0.01 . 1 . . . . 10 SER HA . 21010 1 56 . 1 1 10 10 SER HB2 H 1 3.844 0.01 . 2 . . . . 10 SER HB2 . 21010 1 57 . 1 1 10 10 SER HB3 H 1 3.785 0.01 . 2 . . . . 10 SER HB3 . 21010 1 58 . 1 1 10 10 SER CA C 13 58.099 0.05 . 1 . . . . 10 SER CA . 21010 1 59 . 1 1 10 10 SER CB C 13 63.599 0.05 . 1 . . . . 10 SER CB . 21010 1 60 . 1 1 11 11 TRP H H 1 8.231 0.01 . 1 . . . . 11 TRP H . 21010 1 61 . 1 1 11 11 TRP HA H 1 4.682 0.01 . 1 . . . . 11 TRP HA . 21010 1 62 . 1 1 11 11 TRP HB2 H 1 3.273 0.01 . 2 . . . . 11 TRP QB . 21010 1 63 . 1 1 11 11 TRP HB3 H 1 3.273 0.01 . 2 . . . . 11 TRP QB . 21010 1 64 . 1 1 11 11 TRP HD1 H 1 7.249 0.01 . 1 . . . . 11 TRP HD1 . 21010 1 65 . 1 1 11 11 TRP HE1 H 1 10.188 0.01 . 1 . . . . 11 TRP HE1 . 21010 1 66 . 1 1 11 11 TRP HE3 H 1 7.544 0.01 . 1 . . . . 11 TRP HE3 . 21010 1 67 . 1 1 11 11 TRP HZ2 H 1 7.455 0.01 . 1 . . . . 11 TRP HZ2 . 21010 1 68 . 1 1 11 11 TRP HZ3 H 1 7.108 0.01 . 1 . . . . 11 TRP HZ3 . 21010 1 69 . 1 1 11 11 TRP HH2 H 1 7.202 0.01 . 1 . . . . 11 TRP HH2 . 21010 1 70 . 1 1 11 11 TRP CA C 13 57.279 0.05 . 1 . . . . 11 TRP CA . 21010 1 71 . 1 1 11 11 TRP CB C 13 29.078 0.05 . 1 . . . . 11 TRP CB . 21010 1 72 . 1 1 11 11 TRP CD1 C 13 126.874 0.05 . 1 . . . . 11 TRP CD1 . 21010 1 73 . 1 1 11 11 TRP CE3 C 13 120.474 0.05 . 1 . . . . 11 TRP CE3 . 21010 1 74 . 1 1 11 11 TRP CZ2 C 13 114.223 0.05 . 1 . . . . 11 TRP CZ2 . 21010 1 75 . 1 1 11 11 TRP CZ3 C 13 121.698 0.05 . 1 . . . . 11 TRP CZ3 . 21010 1 76 . 1 1 11 11 TRP CH2 C 13 124.342 0.05 . 1 . . . . 11 TRP CH2 . 21010 1 77 . 1 1 12 12 ARG H H 1 8.200 0.01 . 1 . . . . 12 ARG H . 21010 1 78 . 1 1 12 12 ARG HA H 1 4.160 0.01 . 1 . . . . 12 ARG HA . 21010 1 79 . 1 1 12 12 ARG HB2 H 1 1.736 0.01 . 2 . . . . 12 ARG HB2 . 21010 1 80 . 1 1 12 12 ARG HB3 H 1 1.542 0.01 . 2 . . . . 12 ARG HB3 . 21010 1 81 . 1 1 12 12 ARG HG2 H 1 1.289 0.01 . 2 . . . . 12 ARG QG . 21010 1 82 . 1 1 12 12 ARG HG3 H 1 1.289 0.01 . 2 . . . . 12 ARG QG . 21010 1 83 . 1 1 12 12 ARG HD2 H 1 3.050 0.01 . 2 . . . . 12 ARG QD . 21010 1 84 . 1 1 12 12 ARG HD3 H 1 3.050 0.01 . 2 . . . . 12 ARG QD . 21010 1 85 . 1 1 12 12 ARG HE H 1 7.133 0.01 . 1 . . . . 12 ARG HE . 21010 1 86 . 1 1 12 12 ARG CA C 13 56.051 0.05 . 1 . . . . 12 ARG CA . 21010 1 87 . 1 1 12 12 ARG CB C 13 30.109 0.05 . 1 . . . . 12 ARG CB . 21010 1 88 . 1 1 12 12 ARG CG C 13 26.535 0.05 . 1 . . . . 12 ARG CG . 21010 1 89 . 1 1 12 12 ARG CD C 13 42.873 0.05 . 1 . . . . 12 ARG CD . 21010 1 90 . 1 1 13 13 GLY H H 1 7.986 0.01 . 1 . . . . 13 GLY H . 21010 1 91 . 1 1 13 13 GLY HA2 H 1 3.929 0.01 . 2 . . . . 13 GLY HA2 . 21010 1 92 . 1 1 13 13 GLY HA3 H 1 3.813 0.01 . 2 . . . . 13 GLY HA3 . 21010 1 93 . 1 1 13 13 GLY CA C 13 45.134 0.05 . 1 . . . . 13 GLY CA . 21010 1 94 . 1 1 14 14 LEU H H 1 8.213 0.01 . 1 . . . . 14 LEU H . 21010 1 95 . 1 1 14 14 LEU HA H 1 4.319 0.01 . 1 . . . . 14 LEU HA . 21010 1 96 . 1 1 14 14 LEU HB2 H 1 1.685 0.01 . 2 . . . . 14 LEU HB2 . 21010 1 97 . 1 1 14 14 LEU HB3 H 1 1.588 0.01 . 2 . . . . 14 LEU HB3 . 21010 1 98 . 1 1 14 14 LEU HG H 1 1.619 0.01 . 1 . . . . 14 LEU HG . 21010 1 99 . 1 1 14 14 LEU HD11 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 100 . 1 1 14 14 LEU HD12 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 101 . 1 1 14 14 LEU HD13 H 1 0.923 0.01 . 2 . . . . 14 LEU MD1 . 21010 1 102 . 1 1 14 14 LEU HD21 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 103 . 1 1 14 14 LEU HD22 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 104 . 1 1 14 14 LEU HD23 H 1 0.871 0.01 . 2 . . . . 14 LEU MD2 . 21010 1 105 . 1 1 14 14 LEU CA C 13 55.229 0.05 . 1 . . . . 14 LEU CA . 21010 1 106 . 1 1 14 14 LEU CB C 13 42.035 0.05 . 1 . . . . 14 LEU CB . 21010 1 107 . 1 1 14 14 LEU CG C 13 26.607 0.05 . 1 . . . . 14 LEU CG . 21010 1 108 . 1 1 14 14 LEU CD1 C 13 24.759 0.05 . 2 . . . . 14 LEU CD1 . 21010 1 109 . 1 1 14 14 LEU CD2 C 13 22.987 0.05 . 2 . . . . 14 LEU CD2 . 21010 1 110 . 1 1 15 15 GLU H H 1 8.479 0.01 . 1 . . . . 15 GLU H . 21010 1 111 . 1 1 15 15 GLU HA H 1 4.238 0.01 . 1 . . . . 15 GLU HA . 21010 1 112 . 1 1 15 15 GLU HB2 H 1 2.063 0.01 . 2 . . . . 15 GLU HB2 . 21010 1 113 . 1 1 15 15 GLU HB3 H 1 1.961 0.01 . 2 . . . . 15 GLU HB3 . 21010 1 114 . 1 1 15 15 GLU HG2 H 1 2.392 0.01 . 2 . . . . 15 GLU QG . 21010 1 115 . 1 1 15 15 GLU HG3 H 1 2.392 0.01 . 2 . . . . 15 GLU QG . 21010 1 116 . 1 1 15 15 GLU CA C 13 55.978 0.05 . 1 . . . . 15 GLU CA . 21010 1 117 . 1 1 15 15 GLU CB C 13 28.154 0.05 . 1 . . . . 15 GLU CB . 21010 1 118 . 1 1 15 15 GLU CG C 13 32.930 0.05 . 1 . . . . 15 GLU CG . 21010 1 119 . 1 1 16 16 ASN H H 1 8.344 0.01 . 1 . . . . 16 ASN H . 21010 1 120 . 1 1 16 16 ASN HA H 1 4.546 0.01 . 1 . . . . 16 ASN HA . 21010 1 121 . 1 1 16 16 ASN HB2 H 1 2.801 0.01 . 2 . . . . 16 ASN HB2 . 21010 1 122 . 1 1 16 16 ASN HB3 H 1 2.704 0.01 . 2 . . . . 16 ASN HB3 . 21010 1 123 . 1 1 16 16 ASN HD21 H 1 7.634 0.01 . 2 . . . . 16 ASN HD21 . 21010 1 124 . 1 1 16 16 ASN HD22 H 1 6.984 0.01 . 2 . . . . 16 ASN HD22 . 21010 1 125 . 1 1 16 16 ASN CA C 13 53.061 0.05 . 1 . . . . 16 ASN CA . 21010 1 126 . 1 1 16 16 ASN CB C 13 38.083 0.05 . 1 . . . . 16 ASN CB . 21010 1 127 . 1 1 17 17 HIS H H 1 8.423 0.01 . 1 . . . . 17 HIS H . 21010 1 128 . 1 1 17 17 HIS HA H 1 4.533 0.01 . 1 . . . . 17 HIS HA . 21010 1 129 . 1 1 17 17 HIS HB2 H 1 3.251 0.01 . 2 . . . . 17 HIS HB2 . 21010 1 130 . 1 1 17 17 HIS HB3 H 1 3.131 0.01 . 2 . . . . 17 HIS HB3 . 21010 1 131 . 1 1 17 17 HIS HD2 H 1 7.210 0.01 . 1 . . . . 17 HIS HD2 . 21010 1 132 . 1 1 17 17 HIS HE1 H 1 8.529 0.01 . 1 . . . . 17 HIS HE1 . 21010 1 133 . 1 1 17 17 HIS CB C 13 28.107 0.05 . 1 . . . . 17 HIS CB . 21010 1 134 . 1 1 17 17 HIS CD2 C 13 119.536 0.05 . 1 . . . . 17 HIS CD2 . 21010 1 135 . 1 1 17 17 HIS CE1 C 13 135.765 0.05 . 1 . . . . 17 HIS CE1 . 21010 1 136 . 1 1 18 18 ALA H H 1 8.308 0.01 . 1 . . . . 18 ALA H . 21010 1 137 . 1 1 18 18 ALA HA H 1 4.251 0.01 . 1 . . . . 18 ALA HA . 21010 1 138 . 1 1 18 18 ALA HB1 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 139 . 1 1 18 18 ALA HB2 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 140 . 1 1 18 18 ALA HB3 H 1 1.375 0.01 . 1 . . . . 18 ALA MB . 21010 1 141 . 1 1 19 19 MET H H 1 8.507 0.01 . 1 . . . . 19 MET H . 21010 1 142 . 1 1 19 19 MET HA H 1 4.529 0.01 . 1 . . . . 19 MET HA . 21010 1 143 . 1 1 19 19 MET HB2 H 1 2.258 0.01 . 2 . . . . 19 MET HB2 . 21010 1 144 . 1 1 19 19 MET HB3 H 1 2.150 0.01 . 2 . . . . 19 MET HB3 . 21010 1 145 . 1 1 19 19 MET HG2 H 1 2.928 0.01 . 2 . . . . 19 MET HG2 . 21010 1 146 . 1 1 19 19 MET HG3 H 1 2.884 0.01 . 2 . . . . 19 MET HG3 . 21010 1 147 . 1 1 19 19 MET HE1 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 148 . 1 1 19 19 MET HE2 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 149 . 1 1 19 19 MET HE3 H 1 2.681 0.01 . 1 . . . . 19 MET ME . 21010 1 150 . 1 1 19 19 MET CB C 13 26.415 0.05 . 1 . . . . 19 MET CB . 21010 1 151 . 1 1 19 19 MET CG C 13 50.955 0.05 . 1 . . . . 19 MET CG . 21010 1 152 . 1 1 19 19 MET CE C 13 38.949 0.05 . 1 . . . . 19 MET CE . 21010 1 153 . 1 1 20 20 CYS H H 1 8.561 0.01 . 1 . . . . 20 CYS H . 21010 1 154 . 1 1 20 20 CYS HA H 1 4.679 0.01 . 1 . . . . 20 CYS HA . 21010 1 155 . 1 1 20 20 CYS HB2 H 1 3.165 0.01 . 2 . . . . 20 CYS HB2 . 21010 1 156 . 1 1 20 20 CYS HB3 H 1 2.891 0.01 . 2 . . . . 20 CYS HB3 . 21010 1 157 . 1 1 20 20 CYS CA C 13 55.298 0.05 . 1 . . . . 20 CYS CA . 21010 1 158 . 1 1 20 20 CYS CB C 13 40.880 0.05 . 1 . . . . 20 CYS CB . 21010 1 159 . 1 1 21 21 GLY H H 1 8.612 0.01 . 1 . . . . 21 GLY H . 21010 1 160 . 1 1 21 21 GLY HA2 H 1 3.956 0.01 . 2 . . . . 21 GLY QA . 21010 1 161 . 1 1 21 21 GLY HA3 H 1 3.956 0.01 . 2 . . . . 21 GLY QA . 21010 1 162 . 1 1 21 21 GLY CA C 13 44.962 0.05 . 1 . . . . 21 GLY CA . 21010 1 163 . 1 1 22 22 ALA H H 1 8.302 0.01 . 1 . . . . 22 ALA H . 21010 1 164 . 1 1 22 22 ALA HA H 1 4.296 0.01 . 1 . . . . 22 ALA HA . 21010 1 165 . 1 1 22 22 ALA HB1 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 166 . 1 1 22 22 ALA HB2 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 167 . 1 1 22 22 ALA HB3 H 1 1.386 0.01 . 1 . . . . 22 ALA MB . 21010 1 168 . 1 1 22 22 ALA CA C 13 52.091 0.05 . 1 . . . . 22 ALA CA . 21010 1 169 . 1 1 23 23 ALA H H 1 8.519 0.01 . 1 . . . . 23 ALA H . 21010 1 170 . 1 1 23 23 ALA HA H 1 4.266 0.01 . 1 . . . . 23 ALA HA . 21010 1 171 . 1 1 23 23 ALA HB1 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 172 . 1 1 23 23 ALA HB2 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 173 . 1 1 23 23 ALA HB3 H 1 1.393 0.01 . 1 . . . . 23 ALA MB . 21010 1 174 . 1 1 24 24 GLY H H 1 8.433 0.01 . 1 . . . . 24 GLY H . 21010 1 175 . 1 1 24 24 GLY HA2 H 1 3.915 0.01 . 2 . . . . 24 GLY HA2 . 21010 1 176 . 1 1 24 24 GLY HA3 H 1 3.862 0.01 . 2 . . . . 24 GLY HA3 . 21010 1 177 . 1 1 24 24 GLY CA C 13 44.616 0.05 . 1 . . . . 24 GLY CA . 21010 1 stop_ save_