################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 31181 1 2 '2D 1H-1H TOCSY' . . . 31181 1 3 '2D 1H-13C HSQC' . . . 31181 1 4 '2D 1H-15N HSQC' . . . 31181 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 PHE HD1 H 1 7.3390 0.0000 . 3 . . . . A 1 PHE HD1 . 31181 1 2 . 1 . 1 1 1 PHE HD2 H 1 7.3406 0.0000 . 3 . . . . A 1 PHE HD2 . 31181 1 3 . 1 . 1 1 1 PHE HE1 H 1 7.3985 0.0000 . 3 . . . . A 1 PHE HE1 . 31181 1 4 . 1 . 1 1 1 PHE HE2 H 1 7.3976 0.0000 . 3 . . . . A 1 PHE HE2 . 31181 1 5 . 1 . 1 1 1 PHE HZ H 1 7.3677 0.0000 . 1 . . . . A 1 PHE HZ . 31181 1 6 . 1 . 1 1 1 PHE CD1 C 13 129.6661 0.0000 . 3 . . . . A 1 PHE CD1 . 31181 1 7 . 1 . 1 1 1 PHE CD2 C 13 129.3643 0.0000 . 3 . . . . A 1 PHE CD2 . 31181 1 8 . 1 . 1 1 1 PHE CE1 C 13 129.6180 0.0000 . 3 . . . . A 1 PHE CE1 . 31181 1 9 . 1 . 1 1 1 PHE CE2 C 13 129.0984 0.0000 . 3 . . . . A 1 PHE CE2 . 31181 1 10 . 1 . 1 1 1 PHE CZ C 13 128.2026 0.0000 . 1 . . . . A 1 PHE CZ . 31181 1 11 . 1 . 1 2 2 ILE H H 1 8.8040 0.0008 . 1 . . . . A 2 ILE H . 31181 1 12 . 1 . 1 2 2 ILE HA H 1 4.2878 0.0046 . 1 . . . . A 2 ILE HA . 31181 1 13 . 1 . 1 2 2 ILE HB H 1 1.7832 0.0034 . 1 . . . . A 2 ILE HB . 31181 1 14 . 1 . 1 2 2 ILE HG13 H 1 1.1088 0.0000 . 2 . . . . A 2 ILE HG13 . 31181 1 15 . 1 . 1 2 2 ILE CA C 13 57.5769 0.0000 . 1 . . . . A 2 ILE CA . 31181 1 16 . 1 . 1 2 2 ILE CB C 13 37.8127 0.0000 . 1 . . . . A 2 ILE CB . 31181 1 17 . 1 . 1 3 3 ASP H H 1 8.6565 0.0026 . 1 . . . . A 3 ASP H . 31181 1 18 . 1 . 1 3 3 ASP HA H 1 4.6976 0.0029 . 1 . . . . A 3 ASP HA . 31181 1 19 . 1 . 1 3 3 ASP HB2 H 1 2.5240 0.0034 . 2 . . . . A 3 ASP HB2 . 31181 1 20 . 1 . 1 3 3 ASP HB3 H 1 2.7980 0.0024 . 2 . . . . A 3 ASP HB3 . 31181 1 21 . 1 . 1 3 3 ASP CA C 13 50.1867 0.0000 . 1 . . . . A 3 ASP CA . 31181 1 22 . 1 . 1 3 3 ASP CB C 13 37.5379 0.0935 . 1 . . . . A 3 ASP CB . 31181 1 23 . 1 . 1 3 3 ASP N N 15 124.6212 0.0000 . 1 . . . . A 3 ASP N . 31181 1 24 . 1 . 1 4 4 THR H H 1 8.3341 0.0018 . 1 . . . . A 4 THR H . 31181 1 25 . 1 . 1 4 4 THR HA H 1 4.2178 0.0035 . 1 . . . . A 4 THR HA . 31181 1 26 . 1 . 1 4 4 THR HB H 1 4.3828 0.0034 . 1 . . . . A 4 THR HB . 31181 1 27 . 1 . 1 4 4 THR HG21 H 1 1.2778 0.0005 . 1 . . . . A 4 THR HG21 . 31181 1 28 . 1 . 1 4 4 THR HG22 H 1 1.2778 0.0005 . 1 . . . . A 4 THR HG22 . 31181 1 29 . 1 . 1 4 4 THR HG23 H 1 1.2778 0.0005 . 1 . . . . A 4 THR HG23 . 31181 1 30 . 1 . 1 4 4 THR CA C 13 60.8638 0.0000 . 1 . . . . A 4 THR CA . 31181 1 31 . 1 . 1 4 4 THR CB C 13 66.8254 0.0000 . 1 . . . . A 4 THR CB . 31181 1 32 . 1 . 1 4 4 THR N N 15 118.8709 0.0000 . 1 . . . . A 4 THR N . 31181 1 33 . 1 . 1 5 5 ASN H H 1 8.0283 0.0046 . 1 . . . . A 5 ASN H . 31181 1 34 . 1 . 1 5 5 ASN HA H 1 4.9463 0.0052 . 1 . . . . A 5 ASN HA . 31181 1 35 . 1 . 1 5 5 ASN HB2 H 1 2.8502 0.0053 . 2 . . . . A 5 ASN HB2 . 31181 1 36 . 1 . 1 5 5 ASN HB3 H 1 3.2229 0.0053 . 2 . . . . A 5 ASN HB3 . 31181 1 37 . 1 . 1 5 5 ASN HD21 H 1 7.0252 0.0023 . 2 . . . . A 5 ASN HD21 . 31181 1 38 . 1 . 1 5 5 ASN HD22 H 1 8.3172 0.0021 . 2 . . . . A 5 ASN HD22 . 31181 1 39 . 1 . 1 5 5 ASN CA C 13 49.3790 0.0000 . 1 . . . . A 5 ASN CA . 31181 1 40 . 1 . 1 5 5 ASN CB C 13 34.6352 0.0000 . 1 . . . . A 5 ASN CB . 31181 1 41 . 1 . 1 5 5 ASN ND2 N 15 117.3265 0.0033 . 1 . . . . A 5 ASN ND2 . 31181 1 42 . 1 . 1 6 6 ASN H H 1 8.0410 0.0021 . 1 . . . . A 6 ASN H . 31181 1 43 . 1 . 1 6 6 ASN HA H 1 4.3510 0.0045 . 1 . . . . A 6 ASN HA . 31181 1 44 . 1 . 1 6 6 ASN HB2 H 1 2.5615 0.0047 . 2 . . . . A 6 ASN HB2 . 31181 1 45 . 1 . 1 6 6 ASN HB3 H 1 2.9988 0.0049 . 2 . . . . A 6 ASN HB3 . 31181 1 46 . 1 . 1 6 6 ASN HD21 H 1 6.7765 0.0023 . 2 . . . . A 6 ASN HD21 . 31181 1 47 . 1 . 1 6 6 ASN HD22 H 1 7.5770 0.0023 . 2 . . . . A 6 ASN HD22 . 31181 1 48 . 1 . 1 6 6 ASN CA C 13 54.5665 0.0000 . 1 . . . . A 6 ASN CA . 31181 1 49 . 1 . 1 6 6 ASN CB C 13 35.1357 0.0000 . 1 . . . . A 6 ASN CB . 31181 1 50 . 1 . 1 6 6 ASN N N 15 116.1381 0.0000 . 1 . . . . A 6 ASN N . 31181 1 51 . 1 . 1 6 6 ASN ND2 N 15 112.6753 0.0074 . 1 . . . . A 6 ASN ND2 . 31181 1 52 . 1 . 1 7 7 ASP H H 1 8.1060 0.0017 . 1 . . . . A 7 ASP H . 31181 1 53 . 1 . 1 7 7 ASP HA H 1 4.7164 0.0041 . 1 . . . . A 7 ASP HA . 31181 1 54 . 1 . 1 7 7 ASP HB2 H 1 2.5510 0.0046 . 2 . . . . A 7 ASP HB2 . 31181 1 55 . 1 . 1 7 7 ASP HB3 H 1 3.0292 0.0045 . 2 . . . . A 7 ASP HB3 . 31181 1 56 . 1 . 1 7 7 ASP CA C 13 50.5709 0.0000 . 1 . . . . A 7 ASP CA . 31181 1 57 . 1 . 1 7 7 ASP CB C 13 38.5584 0.0095 . 1 . . . . A 7 ASP CB . 31181 1 58 . 1 . 1 7 7 ASP N N 15 115.9048 0.0000 . 1 . . . . A 7 ASP N . 31181 1 59 . 1 . 1 8 8 GLY H H 1 8.9931 0.0012 . 1 . . . . A 8 GLY H . 31181 1 60 . 1 . 1 8 8 GLY HA2 H 1 3.5293 0.0042 . 2 . . . . A 8 GLY HA2 . 31181 1 61 . 1 . 1 8 8 GLY HA3 H 1 3.9520 0.0050 . 2 . . . . A 8 GLY HA3 . 31181 1 62 . 1 . 1 8 8 GLY CA C 13 42.6099 0.0094 . 1 . . . . A 8 GLY CA . 31181 1 63 . 1 . 1 9 9 TRP H H 1 8.3889 0.0010 . 1 . . . . A 9 TRP H . 31181 1 64 . 1 . 1 9 9 TRP HA H 1 5.0412 0.0034 . 1 . . . . A 9 TRP HA . 31181 1 65 . 1 . 1 9 9 TRP HB2 H 1 3.0747 0.0029 . 2 . . . . A 9 TRP HB2 . 31181 1 66 . 1 . 1 9 9 TRP HB3 H 1 3.1984 0.0056 . 2 . . . . A 9 TRP HB3 . 31181 1 67 . 1 . 1 9 9 TRP HD1 H 1 7.1133 0.0026 . 1 . . . . A 9 TRP HD1 . 31181 1 68 . 1 . 1 9 9 TRP HE1 H 1 10.0055 0.0049 . 1 . . . . A 9 TRP HE1 . 31181 1 69 . 1 . 1 9 9 TRP HE3 H 1 7.6474 0.0043 . 1 . . . . A 9 TRP HE3 . 31181 1 70 . 1 . 1 9 9 TRP HZ2 H 1 7.4773 0.0027 . 1 . . . . A 9 TRP HZ2 . 31181 1 71 . 1 . 1 9 9 TRP HZ3 H 1 7.1497 0.0043 . 1 . . . . A 9 TRP HZ3 . 31181 1 72 . 1 . 1 9 9 TRP HH2 H 1 7.2271 0.0032 . 1 . . . . A 9 TRP HH2 . 31181 1 73 . 1 . 1 9 9 TRP CA C 13 52.6938 0.0000 . 1 . . . . A 9 TRP CA . 31181 1 74 . 1 . 1 9 9 TRP CB C 13 29.6773 0.0080 . 1 . . . . A 9 TRP CB . 31181 1 75 . 1 . 1 9 9 TRP CD1 C 13 125.1758 0.0000 . 1 . . . . A 9 TRP CD1 . 31181 1 76 . 1 . 1 9 9 TRP CE3 C 13 118.3814 0.0000 . 1 . . . . A 9 TRP CE3 . 31181 1 77 . 1 . 1 9 9 TRP CZ2 C 13 111.7406 0.0000 . 1 . . . . A 9 TRP CZ2 . 31181 1 78 . 1 . 1 9 9 TRP CZ3 C 13 119.1950 0.0000 . 1 . . . . A 9 TRP CZ3 . 31181 1 79 . 1 . 1 9 9 TRP CH2 C 13 121.7413 0.0000 . 1 . . . . A 9 TRP CH2 . 31181 1 80 . 1 . 1 9 9 TRP NE1 N 15 128.8981 0.0000 . 1 . . . . A 9 TRP NE1 . 31181 1 81 . 1 . 1 10 10 ILE H H 1 9.0070 0.0041 . 1 . . . . A 10 ILE H . 31181 1 82 . 1 . 1 10 10 ILE HA H 1 4.8980 0.0029 . 1 . . . . A 10 ILE HA . 31181 1 83 . 1 . 1 10 10 ILE HB H 1 1.8408 0.0012 . 1 . . . . A 10 ILE HB . 31181 1 84 . 1 . 1 10 10 ILE HG12 H 1 1.2406 0.0001 . 2 . . . . A 10 ILE HG12 . 31181 1 85 . 1 . 1 10 10 ILE HG13 H 1 1.3298 0.0016 . 2 . . . . A 10 ILE HG13 . 31181 1 86 . 1 . 1 10 10 ILE HG21 H 1 0.6399 0.0013 . 1 . . . . A 10 ILE HG21 . 31181 1 87 . 1 . 1 10 10 ILE HG22 H 1 0.6399 0.0013 . 1 . . . . A 10 ILE HG22 . 31181 1 88 . 1 . 1 10 10 ILE HG23 H 1 0.6399 0.0013 . 1 . . . . A 10 ILE HG23 . 31181 1 89 . 1 . 1 10 10 ILE HD11 H 1 0.5521 0.0006 . 1 . . . . A 10 ILE HD11 . 31181 1 90 . 1 . 1 10 10 ILE HD12 H 1 0.5521 0.0006 . 1 . . . . A 10 ILE HD12 . 31181 1 91 . 1 . 1 10 10 ILE HD13 H 1 0.5521 0.0006 . 1 . . . . A 10 ILE HD13 . 31181 1 92 . 1 . 1 11 11 GLU H H 1 8.7767 0.0019 . 1 . . . . A 11 GLU H . 31181 1 93 . 1 . 1 11 11 GLU HA H 1 4.6541 0.0031 . 1 . . . . A 11 GLU HA . 31181 1 94 . 1 . 1 11 11 GLU HB2 H 1 1.9453 0.0001 . 2 . . . . A 11 GLU HB2 . 31181 1 95 . 1 . 1 11 11 GLU HB3 H 1 2.0056 0.0006 . 2 . . . . A 11 GLU HB3 . 31181 1 96 . 1 . 1 11 11 GLU HG2 H 1 2.2483 0.0012 . 2 . . . . A 11 GLU HG2 . 31181 1 97 . 1 . 1 11 11 GLU HG3 H 1 2.3428 0.0079 . 2 . . . . A 11 GLU HG3 . 31181 1 98 . 1 . 1 11 11 GLU CA C 13 52.3485 0.0000 . 1 . . . . A 11 GLU CA . 31181 1 99 . 1 . 1 11 11 GLU N N 15 126.4664 0.0000 . 1 . . . . A 11 GLU N . 31181 1 100 . 1 . 1 12 12 GLY H H 1 8.7773 0.0019 . 1 . . . . A 12 GLY H . 31181 1 101 . 1 . 1 12 12 GLY HA2 H 1 3.7240 0.0064 . 2 . . . . A 12 GLY HA2 . 31181 1 102 . 1 . 1 12 12 GLY HA3 H 1 3.9585 0.0032 . 2 . . . . A 12 GLY HA3 . 31181 1 103 . 1 . 1 12 12 GLY CA C 13 44.2934 0.0281 . 1 . . . . A 12 GLY CA . 31181 1 104 . 1 . 1 12 12 GLY N N 15 108.4961 0.0000 . 1 . . . . A 12 GLY N . 31181 1 105 . 1 . 1 13 13 ASP H H 1 9.1936 0.0042 . 1 . . . . A 13 ASP H . 31181 1 106 . 1 . 1 13 13 ASP HA H 1 4.4041 0.0036 . 1 . . . . A 13 ASP HA . 31181 1 107 . 1 . 1 13 13 ASP HB2 H 1 2.7352 0.0053 . 2 . . . . A 13 ASP HB2 . 31181 1 108 . 1 . 1 13 13 ASP HB3 H 1 2.7844 0.0106 . 2 . . . . A 13 ASP HB3 . 31181 1 109 . 1 . 1 13 13 ASP CA C 13 53.4699 0.0000 . 1 . . . . A 13 ASP CA . 31181 1 110 . 1 . 1 13 13 ASP CB C 13 37.2300 0.0260 . 1 . . . . A 13 ASP CB . 31181 1 111 . 1 . 1 14 14 GLU H H 1 8.2203 0.0010 . 1 . . . . A 14 GLU H . 31181 1 112 . 1 . 1 14 14 GLU HA H 1 4.2652 0.0066 . 1 . . . . A 14 GLU HA . 31181 1 113 . 1 . 1 14 14 GLU HB2 H 1 2.2893 0.0007 . 2 . . . . A 14 GLU HB2 . 31181 1 114 . 1 . 1 14 14 GLU HB3 H 1 2.3545 0.0026 . 2 . . . . A 14 GLU HB3 . 31181 1 115 . 1 . 1 14 14 GLU HG2 H 1 2.7279 0.0042 . 2 . . . . A 14 GLU HG2 . 31181 1 116 . 1 . 1 14 14 GLU HG3 H 1 2.7279 0.0042 . 2 . . . . A 14 GLU HG3 . 31181 1 117 . 1 . 1 14 14 GLU CA C 13 54.7318 0.0000 . 1 . . . . A 14 GLU CA . 31181 1 118 . 1 . 1 14 14 GLU CG C 13 33.4992 0.0000 . 1 . . . . A 14 GLU CG . 31181 1 119 . 1 . 1 14 14 GLU N N 15 119.0664 0.0000 . 1 . . . . A 14 GLU N . 31181 1 120 . 1 . 1 15 15 LEU H H 1 7.3259 0.0023 . 1 . . . . A 15 LEU H . 31181 1 121 . 1 . 1 15 15 LEU HA H 1 3.7501 0.0061 . 1 . . . . A 15 LEU HA . 31181 1 122 . 1 . 1 15 15 LEU HB2 H 1 1.4532 0.0000 . 2 . . . . A 15 LEU HB2 . 31181 1 123 . 1 . 1 15 15 LEU HB3 H 1 1.5661 0.0000 . 2 . . . . A 15 LEU HB3 . 31181 1 124 . 1 . 1 15 15 LEU HG H 1 1.1541 0.0002 . 1 . . . . A 15 LEU HG . 31181 1 125 . 1 . 1 15 15 LEU HD11 H 1 0.8308 0.0000 . 2 . . . . A 15 LEU HD11 . 31181 1 126 . 1 . 1 15 15 LEU HD12 H 1 0.8308 0.0000 . 2 . . . . A 15 LEU HD12 . 31181 1 127 . 1 . 1 15 15 LEU HD13 H 1 0.8308 0.0000 . 2 . . . . A 15 LEU HD13 . 31181 1 128 . 1 . 1 15 15 LEU HD21 H 1 0.5015 0.0000 . 2 . . . . A 15 LEU HD21 . 31181 1 129 . 1 . 1 15 15 LEU HD22 H 1 0.5015 0.0000 . 2 . . . . A 15 LEU HD22 . 31181 1 130 . 1 . 1 15 15 LEU HD23 H 1 0.5015 0.0000 . 2 . . . . A 15 LEU HD23 . 31181 1 131 . 1 . 1 15 15 LEU CA C 13 52.7919 0.0000 . 1 . . . . A 15 LEU CA . 31181 1 132 . 1 . 1 16 16 LEU H H 1 7.2890 0.0021 . 1 . . . . A 16 LEU H . 31181 1 133 . 1 . 1 16 16 LEU HA H 1 4.3226 0.0039 . 1 . . . . A 16 LEU HA . 31181 1 134 . 1 . 1 16 16 LEU HB2 H 1 1.6324 0.0013 . 2 . . . . A 16 LEU HB2 . 31181 1 135 . 1 . 1 16 16 LEU HB3 H 1 1.7677 0.0009 . 2 . . . . A 16 LEU HB3 . 31181 1 136 . 1 . 1 16 16 LEU HG H 1 1.4649 0.0000 . 1 . . . . A 16 LEU HG . 31181 1 137 . 1 . 1 16 16 LEU HD11 H 1 0.9462 0.0000 . 2 . . . . A 16 LEU HD11 . 31181 1 138 . 1 . 1 16 16 LEU HD12 H 1 0.9462 0.0000 . 2 . . . . A 16 LEU HD12 . 31181 1 139 . 1 . 1 16 16 LEU HD13 H 1 0.9462 0.0000 . 2 . . . . A 16 LEU HD13 . 31181 1 140 . 1 . 1 16 16 LEU HD21 H 1 0.8582 0.0000 . 2 . . . . A 16 LEU HD21 . 31181 1 141 . 1 . 1 16 16 LEU HD22 H 1 0.8582 0.0000 . 2 . . . . A 16 LEU HD22 . 31181 1 142 . 1 . 1 16 16 LEU HD23 H 1 0.8582 0.0000 . 2 . . . . A 16 LEU HD23 . 31181 1 143 . 1 . 1 16 16 LEU CA C 13 52.3954 0.0000 . 1 . . . . A 16 LEU CA . 31181 1 144 . 1 . 1 17 17 ALA H H 1 7.7879 0.0020 . 1 . . . . A 17 ALA H . 31181 1 145 . 1 . 1 17 17 ALA HA H 1 4.3170 0.0057 . 1 . . . . A 17 ALA HA . 31181 1 146 . 1 . 1 17 17 ALA HB1 H 1 1.4641 0.0007 . 1 . . . . A 17 ALA HB1 . 31181 1 147 . 1 . 1 17 17 ALA HB2 H 1 1.4641 0.0007 . 1 . . . . A 17 ALA HB2 . 31181 1 148 . 1 . 1 17 17 ALA HB3 H 1 1.4641 0.0007 . 1 . . . . A 17 ALA HB3 . 31181 1 149 . 1 . 1 17 17 ALA CA C 13 49.7204 0.0000 . 1 . . . . A 17 ALA CA . 31181 1 150 . 1 . 1 17 17 ALA N N 15 123.6324 0.0000 . 1 . . . . A 17 ALA N . 31181 1 stop_ save_