################################### # 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 30273 _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 $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 'DARR 250 MS' . . . 30273 1 2 'DARR 250 MS' . . . 30273 1 3 'DARR 250 MS' . . . 30273 1 4 'CHHC 500 US' . . . 30273 1 5 'CHHC 500 US' . . . 30273 1 6 'PAR 15 MS' . . . 30273 1 7 'PAR 15 MS' . . . 30273 1 8 'PAIN 6 MS' . . . 30273 1 9 'PAIN 6 MS' . . . 30273 1 10 'TEDOR 8 MS' . . . 30273 1 11 'TEDOR 8 MS' . . . 30273 1 12 'TEDOR 8 MS' . . . 30273 1 13 NCOCX . . . 30273 1 14 NCOCA . . . 30273 1 15 NCACX . . . 30273 1 16 NCA . . . 30273 1 17 'DARR 50 MS' . . . 30273 1 18 'DARR 50 MS' . . . 30273 1 19 'DARR 50 MS' . . . 30273 1 20 'DARR 20 MS' . . . 30273 1 21 'DARR 20 MS' . . . 30273 1 22 'DARR 20 MS' . . . 30273 1 23 'DARR 100 MS' . . . 30273 1 24 'DARR 100 MS' . . . 30273 1 25 'DARR 100 MS' . . . 30273 1 26 'DARR 500 MS' . . . 30273 1 27 'DARR 500 MS' . . . 30273 1 28 'DARR 500 MS' . . . 30273 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.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 PRO CA C 13 63.060 0.000 . 1 . . . . A 448 PRO CA . 30273 1 2 . 1 1 1 1 PRO CB C 13 31.950 0.000 . 1 . . . . A 448 PRO CB . 30273 1 3 . 1 1 1 1 PRO CG C 13 27.440 0.000 . 1 . . . . A 448 PRO CG . 30273 1 4 . 1 1 1 1 PRO CD C 13 50.590 0.000 . 1 . . . . A 448 PRO CD . 30273 1 5 . 1 1 2 2 LEU CA C 13 55.097 0.000 . 1 . . . . A 449 LEU CA . 30273 1 6 . 1 1 2 2 LEU CB C 13 42.372 0.000 . 1 . . . . A 449 LEU CB . 30273 1 7 . 1 1 2 2 LEU CG C 13 27.010 0.000 . 1 . . . . A 449 LEU CG . 30273 1 8 . 1 1 2 2 LEU CD1 C 13 25.232 0.000 . 1 . . . . A 449 LEU CD1 . 30273 1 9 . 1 1 2 2 LEU CD2 C 13 23.505 0.000 . 1 . . . . A 449 LEU CD2 . 30273 1 10 . 1 1 3 3 VAL CA C 13 60.618 0.000 . 1 . . . . A 450 VAL CA . 30273 1 11 . 1 1 3 3 VAL CB C 13 33.216 0.000 . 1 . . . . A 450 VAL CB . 30273 1 12 . 1 1 3 3 VAL CG1 C 13 24.705 0.000 . 1 . . . . A 450 VAL CG1 . 30273 1 13 . 1 1 4 4 ASN C C 13 175.540 0.000 . 1 . . . . A 451 ASN C . 30273 1 14 . 1 1 4 4 ASN CA C 13 53.560 0.000 . 1 . . . . A 451 ASN CA . 30273 1 15 . 1 1 4 4 ASN CB C 13 38.928 0.000 . 1 . . . . A 451 ASN CB . 30273 1 16 . 1 1 4 4 ASN N N 15 115.920 0.000 . 1 . . . . A 451 ASN N . 30273 1 17 . 1 1 5 5 ILE CA C 13 59.680 0.000 . 1 . . . . A 452 ILE CA . 30273 1 18 . 1 1 5 5 ILE CB C 13 39.832 0.000 . 1 . . . . A 452 ILE CB . 30273 1 19 . 1 1 5 5 ILE CG1 C 13 27.250 0.000 . 1 . . . . A 452 ILE CG1 . 30273 1 20 . 1 1 5 5 ILE CG2 C 13 17.961 0.000 . 1 . . . . A 452 ILE CG2 . 30273 1 21 . 1 1 5 5 ILE CD1 C 13 13.720 0.000 . 1 . . . . A 452 ILE CD1 . 30273 1 22 . 1 1 5 5 ILE N N 15 122.990 0.000 . 1 . . . . A 452 ILE N . 30273 1 23 . 1 1 7 7 ASN C C 13 178.290 0.000 . 1 . . . . A 454 ASN C . 30273 1 24 . 1 1 7 7 ASN CA C 13 54.190 0.000 . 1 . . . . A 454 ASN CA . 30273 1 25 . 1 1 7 7 ASN CB C 13 37.590 0.000 . 1 . . . . A 454 ASN CB . 30273 1 26 . 1 1 7 7 ASN CG C 13 178.290 0.000 . 1 . . . . A 454 ASN CG . 30273 1 27 . 1 1 7 7 ASN N N 15 124.600 0.000 . 1 . . . . A 454 ASN N . 30273 1 28 . 1 1 8 8 CYS C C 13 174.230 0.000 . 1 . . . . A 455 CYS C . 30273 1 29 . 1 1 8 8 CYS CA C 13 58.270 0.000 . 1 . . . . A 455 CYS CA . 30273 1 30 . 1 1 8 8 CYS CB C 13 32.430 0.000 . 1 . . . . A 455 CYS CB . 30273 1 31 . 1 1 8 8 CYS N N 15 112.760 0.000 . 1 . . . . A 455 CYS N . 30273 1 32 . 1 1 9 9 SER C C 13 173.160 0.000 . 1 . . . . A 456 SER C . 30273 1 33 . 1 1 9 9 SER CA C 13 58.540 0.000 . 1 . . . . A 456 SER CA . 30273 1 34 . 1 1 9 9 SER CB C 13 64.010 0.000 . 1 . . . . A 456 SER CB . 30273 1 35 . 1 1 10 10 GLY C C 13 170.660 0.000 . 1 . . . . A 457 GLY C . 30273 1 36 . 1 1 10 10 GLY CA C 13 48.810 0.000 . 1 . . . . A 457 GLY CA . 30273 1 37 . 1 1 10 10 GLY N N 15 117.060 0.000 . 1 . . . . A 457 GLY N . 30273 1 38 . 1 1 11 11 VAL C C 13 174.370 0.000 . 1 . . . . A 458 VAL C . 30273 1 39 . 1 1 11 11 VAL CA C 13 59.350 0.000 . 1 . . . . A 458 VAL CA . 30273 1 40 . 1 1 11 11 VAL CB C 13 35.940 0.000 . 1 . . . . A 458 VAL CB . 30273 1 41 . 1 1 11 11 VAL CG1 C 13 21.290 0.000 . 1 . . . . A 458 VAL CG1 . 30273 1 42 . 1 1 11 11 VAL CG2 C 13 20.250 0.000 . 1 . . . . A 458 VAL CG2 . 30273 1 43 . 1 1 11 11 VAL N N 15 122.850 0.000 . 1 . . . . A 458 VAL N . 30273 1 44 . 1 1 12 12 GLN C C 13 174.230 0.000 . 1 . . . . A 459 GLN C . 30273 1 45 . 1 1 12 12 GLN CA C 13 54.101 0.000 . 1 . . . . A 459 GLN CA . 30273 1 46 . 1 1 12 12 GLN CB C 13 32.136 0.000 . 1 . . . . A 459 GLN CB . 30273 1 47 . 1 1 12 12 GLN CG C 13 33.601 0.000 . 1 . . . . A 459 GLN CG . 30273 1 48 . 1 1 12 12 GLN CD C 13 180.154 0.000 . 1 . . . . A 459 GLN CD . 30273 1 49 . 1 1 12 12 GLN N N 15 124.800 0.000 . 1 . . . . A 459 GLN N . 30273 1 50 . 1 1 13 13 VAL C C 13 174.510 0.000 . 1 . . . . A 460 VAL C . 30273 1 51 . 1 1 13 13 VAL CA C 13 60.560 0.000 . 1 . . . . A 460 VAL CA . 30273 1 52 . 1 1 13 13 VAL CB C 13 33.080 0.000 . 1 . . . . A 460 VAL CB . 30273 1 53 . 1 1 13 13 VAL CG1 C 13 21.288 0.000 . 1 . . . . A 460 VAL CG1 . 30273 1 54 . 1 1 13 13 VAL CG2 C 13 19.760 0.000 . 1 . . . . A 460 VAL CG2 . 30273 1 55 . 1 1 13 13 VAL N N 15 123.590 0.000 . 1 . . . . A 460 VAL N . 30273 1 56 . 1 1 14 14 GLY C C 13 171.000 0.000 . 1 . . . . A 461 GLY C . 30273 1 57 . 1 1 14 14 GLY CA C 13 44.610 0.000 . 1 . . . . A 461 GLY CA . 30273 1 58 . 1 1 14 14 GLY N N 15 116.860 0.000 . 1 . . . . A 461 GLY N . 30273 1 59 . 1 1 15 15 ASP C C 13 175.930 0.000 . 1 . . . . A 462 ASP C . 30273 1 60 . 1 1 15 15 ASP CA C 13 52.340 0.000 . 1 . . . . A 462 ASP CA . 30273 1 61 . 1 1 15 15 ASP CB C 13 43.990 0.000 . 1 . . . . A 462 ASP CB . 30273 1 62 . 1 1 15 15 ASP CG C 13 180.370 0.000 . 1 . . . . A 462 ASP CG . 30273 1 63 . 1 1 15 15 ASP N N 15 118.060 0.000 . 1 . . . . A 462 ASP N . 30273 1 64 . 2 2 1 1 THR C C 13 172.690 0.000 . 1 . . . . B 532 THR C . 30273 1 65 . 2 2 1 1 THR CA C 13 61.760 0.000 . 1 . . . . B 532 THR CA . 30273 1 66 . 2 2 1 1 THR CB C 13 69.950 0.000 . 1 . . . . B 532 THR CB . 30273 1 67 . 2 2 1 1 THR CG2 C 13 21.960 0.000 . 1 . . . . B 532 THR CG2 . 30273 1 68 . 2 2 1 1 THR N N 15 121.940 0.000 . 1 . . . . B 532 THR N . 30273 1 69 . 2 2 2 2 ILE C C 13 173.400 0.000 . 1 . . . . B 533 ILE C . 30273 1 70 . 2 2 2 2 ILE CA C 13 59.920 0.000 . 1 . . . . B 533 ILE CA . 30273 1 71 . 2 2 2 2 ILE CB C 13 41.570 0.000 . 1 . . . . B 533 ILE CB . 30273 1 72 . 2 2 2 2 ILE CG1 C 13 27.790 0.000 . 1 . . . . B 533 ILE CG1 . 30273 1 73 . 2 2 2 2 ILE CG2 C 13 18.270 0.000 . 1 . . . . B 533 ILE CG2 . 30273 1 74 . 2 2 2 2 ILE CD1 C 13 14.210 0.000 . 1 . . . . B 533 ILE CD1 . 30273 1 75 . 2 2 2 2 ILE N N 15 126.530 0.000 . 1 . . . . B 533 ILE N . 30273 1 76 . 2 2 3 3 TYR C C 13 174.340 0.000 . 1 . . . . B 534 TYR C . 30273 1 77 . 2 2 3 3 TYR CA C 13 56.315 0.000 . 1 . . . . B 534 TYR CA . 30273 1 78 . 2 2 3 3 TYR CB C 13 42.141 0.000 . 1 . . . . B 534 TYR CB . 30273 1 79 . 2 2 3 3 TYR CG C 13 128.680 0.000 . 1 . . . . B 534 TYR CG . 30273 1 80 . 2 2 3 3 TYR N N 15 123.510 0.000 . 1 . . . . B 534 TYR N . 30273 1 81 . 2 2 4 4 ASN C C 13 174.670 0.000 . 1 . . . . B 535 ASN C . 30273 1 82 . 2 2 4 4 ASN CA C 13 53.440 0.000 . 1 . . . . B 535 ASN CA . 30273 1 83 . 2 2 4 4 ASN CB C 13 36.021 0.000 . 1 . . . . B 535 ASN CB . 30273 1 84 . 2 2 4 4 ASN CG C 13 175.825 0.000 . 1 . . . . B 535 ASN CG . 30273 1 85 . 2 2 4 4 ASN N N 15 124.950 0.000 . 1 . . . . B 535 ASN N . 30273 1 86 . 2 2 5 5 SER C C 13 171.980 0.000 . 1 . . . . B 536 SER C . 30273 1 87 . 2 2 5 5 SER CA C 13 59.190 0.000 . 1 . . . . B 536 SER CA . 30273 1 88 . 2 2 5 5 SER CB C 13 67.880 0.000 . 1 . . . . B 536 SER CB . 30273 1 89 . 2 2 5 5 SER N N 15 112.710 0.000 . 1 . . . . B 536 SER N . 30273 1 90 . 2 2 6 6 THR C C 13 174.300 0.000 . 1 . . . . B 537 THR C . 30273 1 91 . 2 2 6 6 THR CA C 13 60.930 0.000 . 1 . . . . B 537 THR CA . 30273 1 92 . 2 2 6 6 THR CB C 13 72.140 0.000 . 1 . . . . B 537 THR CB . 30273 1 93 . 2 2 6 6 THR CG2 C 13 21.080 0.000 . 1 . . . . B 537 THR CG2 . 30273 1 94 . 2 2 6 6 THR N N 15 118.690 0.000 . 1 . . . . B 537 THR N . 30273 1 95 . 2 2 7 7 GLY C C 13 170.670 0.000 . 1 . . . . B 538 GLY C . 30273 1 96 . 2 2 7 7 GLY CA C 13 48.457 0.000 . 1 . . . . B 538 GLY CA . 30273 1 97 . 2 2 7 7 GLY N N 15 116.760 0.000 . 1 . . . . B 538 GLY N . 30273 1 98 . 2 2 8 8 ILE C C 13 174.450 0.000 . 1 . . . . B 539 ILE C . 30273 1 99 . 2 2 8 8 ILE CA C 13 59.170 0.000 . 1 . . . . B 539 ILE CA . 30273 1 100 . 2 2 8 8 ILE CB C 13 42.910 0.000 . 1 . . . . B 539 ILE CB . 30273 1 101 . 2 2 8 8 ILE CG1 C 13 28.720 0.000 . 1 . . . . B 539 ILE CG1 . 30273 1 102 . 2 2 8 8 ILE CG2 C 13 18.390 0.000 . 1 . . . . B 539 ILE CG2 . 30273 1 103 . 2 2 8 8 ILE CD1 C 13 16.540 0.000 . 1 . . . . B 539 ILE CD1 . 30273 1 104 . 2 2 8 8 ILE N N 15 124.770 0.000 . 1 . . . . B 539 ILE N . 30273 1 105 . 2 2 9 9 GLN C C 13 174.740 0.000 . 1 . . . . B 540 GLN C . 30273 1 106 . 2 2 9 9 GLN CA C 13 53.550 0.000 . 1 . . . . B 540 GLN CA . 30273 1 107 . 2 2 9 9 GLN CB C 13 32.460 0.000 . 1 . . . . B 540 GLN CB . 30273 1 108 . 2 2 9 9 GLN CG C 13 33.640 0.000 . 1 . . . . B 540 GLN CG . 30273 1 109 . 2 2 9 9 GLN CD C 13 177.680 0.000 . 1 . . . . B 540 GLN CD . 30273 1 110 . 2 2 9 9 GLN N N 15 124.880 0.000 . 1 . . . . B 540 GLN N . 30273 1 111 . 2 2 9 9 GLN NE2 N 15 112.250 0.000 . 1 . . . . B 540 GLN NE2 . 30273 1 112 . 2 2 10 10 ILE C C 13 174.540 0.000 . 1 . . . . B 541 ILE C . 30273 1 113 . 2 2 10 10 ILE CA C 13 60.560 0.000 . 1 . . . . B 541 ILE CA . 30273 1 114 . 2 2 10 10 ILE CB C 13 39.840 0.000 . 1 . . . . B 541 ILE CB . 30273 1 115 . 2 2 10 10 ILE CG1 C 13 27.740 0.000 . 1 . . . . B 541 ILE CG1 . 30273 1 116 . 2 2 10 10 ILE CG2 C 13 17.490 0.000 . 1 . . . . B 541 ILE CG2 . 30273 1 117 . 2 2 10 10 ILE CD1 C 13 16.261 0.000 . 1 . . . . B 541 ILE CD1 . 30273 1 118 . 2 2 10 10 ILE N N 15 124.480 0.000 . 1 . . . . B 541 ILE N . 30273 1 119 . 2 2 11 11 GLY C C 13 170.212 0.000 . 1 . . . . B 542 GLY C . 30273 1 120 . 2 2 11 11 GLY CA C 13 44.728 0.000 . 1 . . . . B 542 GLY CA . 30273 1 121 . 2 2 11 11 GLY N N 15 116.300 0.000 . 1 . . . . B 542 GLY N . 30273 1 122 . 2 2 12 12 ALA C C 13 176.010 0.000 . 1 . . . . B 543 ALA C . 30273 1 123 . 2 2 12 12 ALA CA C 13 49.830 0.000 . 1 . . . . B 543 ALA CA . 30273 1 124 . 2 2 12 12 ALA CB C 13 23.880 0.000 . 1 . . . . B 543 ALA CB . 30273 1 125 . 2 2 12 12 ALA N N 15 123.220 0.000 . 1 . . . . B 543 ALA N . 30273 1 126 . 2 2 13 13 TYR C C 13 174.600 0.000 . 1 . . . . B 544 TYR C . 30273 1 127 . 2 2 13 13 TYR CA C 13 57.989 0.000 . 1 . . . . B 544 TYR CA . 30273 1 128 . 2 2 13 13 TYR CB C 13 35.750 0.000 . 1 . . . . B 544 TYR CB . 30273 1 129 . 2 2 13 13 TYR N N 15 110.190 0.000 . 1 . . . . B 544 TYR N . 30273 1 130 . 2 2 14 14 ASN C C 13 175.720 0.000 . 1 . . . . B 545 ASN C . 30273 1 131 . 2 2 14 14 ASN CA C 13 53.300 0.000 . 1 . . . . B 545 ASN CA . 30273 1 132 . 2 2 14 14 ASN CB C 13 40.390 0.000 . 1 . . . . B 545 ASN CB . 30273 1 133 . 2 2 14 14 ASN N N 15 116.090 0.000 . 1 . . . . B 545 ASN N . 30273 1 134 . 2 2 15 15 TYR C C 13 174.290 0.000 . 1 . . . . B 546 TYR C . 30273 1 135 . 2 2 15 15 TYR CA C 13 56.890 0.000 . 1 . . . . B 546 TYR CA . 30273 1 136 . 2 2 15 15 TYR CB C 13 42.686 0.000 . 1 . . . . B 546 TYR CB . 30273 1 137 . 2 2 15 15 TYR CG C 13 129.380 0.000 . 1 . . . . B 546 TYR CG . 30273 1 138 . 2 2 15 15 TYR N N 15 122.410 0.000 . 1 . . . . B 546 TYR N . 30273 1 139 . 2 2 16 16 MET C C 13 172.600 0.000 . 1 . . . . B 547 MET C . 30273 1 140 . 2 2 16 16 MET CA C 13 54.200 0.000 . 1 . . . . B 547 MET CA . 30273 1 141 . 2 2 16 16 MET CB C 13 38.330 0.000 . 1 . . . . B 547 MET CB . 30273 1 142 . 2 2 16 16 MET CG C 13 30.843 0.000 . 1 . . . . B 547 MET CG . 30273 1 143 . 2 2 16 16 MET CE C 13 16.005 0.000 . 1 . . . . B 547 MET CE . 30273 1 144 . 2 2 16 16 MET N N 15 131.180 0.000 . 1 . . . . B 547 MET N . 30273 1 145 . 2 2 17 17 GLU C C 13 182.637 0.000 . 1 . . . . B 548 GLU C . 30273 1 146 . 2 2 17 17 GLU CA C 13 55.630 0.000 . 1 . . . . B 548 GLU CA . 30273 1 147 . 2 2 17 17 GLU CB C 13 29.680 0.000 . 1 . . . . B 548 GLU CB . 30273 1 148 . 2 2 17 17 GLU CG C 13 35.570 0.000 . 1 . . . . B 548 GLU CG . 30273 1 149 . 2 2 17 17 GLU CD C 13 182.710 0.000 . 1 . . . . B 548 GLU CD . 30273 1 150 . 2 2 17 17 GLU N N 15 124.371 0.000 . 1 . . . . B 548 GLU N . 30273 1 151 . 2 2 18 18 ILE CB C 13 36.390 0.000 . 1 . . . . B 549 ILE CB . 30273 1 152 . 2 2 18 18 ILE CG1 C 13 26.800 0.000 . 1 . . . . B 549 ILE CG1 . 30273 1 153 . 2 2 18 18 ILE CD1 C 13 17.060 0.000 . 1 . . . . B 549 ILE CD1 . 30273 1 stop_ save_