################################### # 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 15000 _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 _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' 1 $unlabeled_sample isotropic 15000 1 2 '2D 1H-13C HSQC' 1 $unlabeled_sample isotropic 15000 1 3 '2D COSY' 1 $unlabeled_sample isotropic 15000 1 4 '2D TOCSY' 1 $unlabeled_sample isotropic 15000 1 5 '2D NOESY' 1 $unlabeled_sample isotropic 15000 1 7 '2D HNCO' 2 $selectively_labeled_sample isotropic 15000 1 8 '2D HNCACB' 2 $selectively_labeled_sample isotropic 15000 1 9 '2D HNHA' 2 $selectively_labeled_sample isotropic 15000 1 10 '2D HNHB' 2 $selectively_labeled_sample isotropic 15000 1 11 19F-HOESY 1 $unlabeled_sample isotropic 15000 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 2 2 SER H H 1 9.3070 0.01 . . . . . . . 2 SER H . 15000 1 2 . 1 . 1 2 2 SER HA H 1 4.5970 0.01 . . . . . . . 2 SER HA . 15000 1 3 . 1 . 1 2 2 SER HB2 H 1 4.3010 0.01 . . . . . . . 2 SER HB2 . 15000 1 4 . 1 . 1 2 2 SER HB3 H 1 4.0550 0.01 . . . . . . . 2 SER HB3 . 15000 1 5 . 1 . 1 2 2 SER CB C 13 64.6000 0.1 . . . . . . . 2 SER CB . 15000 1 6 . 1 . 1 2 2 SER N N 15 121.5800 0.1 . . . . . . . 2 SER N . 15000 1 7 . 1 . 1 3 3 ASP H H 1 8.0740 0.01 . . . . . . . 3 ASP H . 15000 1 8 . 1 . 1 3 3 ASP HA H 1 4.5580 0.01 . . . . . . . 3 ASP HA . 15000 1 9 . 1 . 1 3 3 ASP HB2 H 1 2.835 0.01 . . . . . . . 3 ASP HB2 . 15000 1 10 . 1 . 1 3 3 ASP HB3 H 1 2.754 0.01 . . . . . . . 3 ASP HB3 . 15000 1 11 . 1 . 1 3 3 ASP CA C 13 57.6400 0.1 . . . . . . . 3 ASP CA . 15000 1 12 . 1 . 1 3 3 ASP N N 15 121.1040 0.1 . . . . . . . 3 ASP N . 15000 1 13 . 1 . 1 4 4 GLU H H 1 8.6520 0.01 . . . . . . . 4 GLU H . 15000 1 14 . 1 . 1 4 4 GLU HA H 1 4.1420 0.01 . . . . . . . 4 GLU HA . 15000 1 15 . 1 . 1 4 4 GLU HB2 H 1 2.0520 0.01 . . . . . . . 4 GLU HB2 . 15000 1 16 . 1 . 1 4 4 GLU HB3 H 1 2.0320 0.01 . . . . . . . 4 GLU HB3 . 15000 1 17 . 1 . 1 4 4 GLU HG2 H 1 2.4540 0.01 . . . . . . . 4 GLU HG2 . 15000 1 18 . 1 . 1 4 4 GLU CB C 13 28.1200 0.1 . . . . . . . 4 GLU CB . 15000 1 19 . 1 . 1 4 4 GLU CG C 13 33.2720 0.1 . . . . . . . 4 GLU CG . 15000 1 20 . 1 . 1 4 4 GLU N N 15 119.8900 0.1 . . . . . . . 4 GLU N . 15000 1 21 . 1 . 1 5 5 ASP H H 1 9.1190 0.01 . . . . . . . 5 ASP H . 15000 1 22 . 1 . 1 5 5 ASP HA H 1 4.4690 0.01 . . . . . . . 5 ASP HA . 15000 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.758 0.01 . . . . . . . 5 ASP HB . 15000 1 24 . 1 . 1 5 5 ASP HB3 H 1 2.758 0.01 . . . . . . . 5 ASP HB . 15000 1 25 . 1 . 1 5 5 ASP C C 13 179.7560 0.1 . . . . . . . 5 ASP C . 15000 1 26 . 1 . 1 5 5 ASP CA C 13 55.6860 0.1 . . . . . . . 5 ASP CA . 15000 1 27 . 1 . 1 5 5 ASP N N 15 122.3110 0.1 . . . . . . . 5 ASP N . 15000 1 28 . 1 . 1 6 6 PHE H H 1 8.7160 0.01 . . . . . . . 6 PHE H . 15000 1 29 . 1 . 1 6 6 PHE HA H 1 3.9020 0.01 . . . . . . . 6 PHE HA . 15000 1 30 . 1 . 1 6 6 PHE HB2 H 1 3.2940 0.01 . . . . . . . 6 PHE HB2 . 15000 1 31 . 1 . 1 6 6 PHE HB3 H 1 2.9960 0.01 . . . . . . . 6 PHE HB3 . 15000 1 32 . 1 . 1 6 6 PHE HD1 H 1 7.1650 0.01 . . . . . . . 6 PHE HD1 . 15000 1 33 . 1 . 1 6 6 PHE HE1 H 1 7.2450 0.01 . . . . . . . 6 PHE HE1 . 15000 1 34 . 1 . 1 6 6 PHE HZ H 1 7.1350 0.01 . . . . . . . 6 PHE HZ . 15000 1 35 . 1 . 1 6 6 PHE CA C 13 61.4620 0.1 . . . . . . . 6 PHE CA . 15000 1 36 . 1 . 1 6 6 PHE CB C 13 39.7600 0.1 . . . . . . . 6 PHE CB . 15000 1 37 . 1 . 1 6 6 PHE N N 15 121.4090 0.1 . . . . . . . 6 PHE N . 15000 1 38 . 1 . 1 7 7 ARG H H 1 8.3170 0.01 . . . . . . . 7 ARG H . 15000 1 39 . 1 . 1 7 7 ARG HA H 1 3.9360 0.01 . . . . . . . 7 ARG HA . 15000 1 40 . 1 . 1 7 7 ARG HB2 H 1 2.1160 0.01 . . . . . . . 7 ARG HB2 . 15000 1 41 . 1 . 1 7 7 ARG HB3 H 1 1.9990 0.01 . . . . . . . 7 ARG HB3 . 15000 1 42 . 1 . 1 7 7 ARG HG2 H 1 1.9080 0.01 . . . . . . . 7 ARG HG2 . 15000 1 43 . 1 . 1 7 7 ARG HG3 H 1 1.7080 0.01 . . . . . . . 7 ARG HG3 . 15000 1 44 . 1 . 1 7 7 ARG HD2 H 1 3.2910 0.01 . . . . . . . 7 ARG HD2 . 15000 1 45 . 1 . 1 7 7 ARG HD3 H 1 3.2470 0.01 . . . . . . . 7 ARG HD3 . 15000 1 46 . 1 . 1 7 7 ARG HE H 1 7.5260 0.01 . . . . . . . 7 ARG HE . 15000 1 47 . 1 . 1 7 7 ARG C C 13 182.0030 0.1 . . . . . . . 7 ARG C . 15000 1 48 . 1 . 1 7 7 ARG CA C 13 58.7600 0.1 . . . . . . . 7 ARG CA . 15000 1 49 . 1 . 1 7 7 ARG N N 15 119.0710 0.1 . . . . . . . 7 ARG N . 15000 1 50 . 1 . 1 7 7 ARG NE N 15 118.6700 0.1 . . . . . . . 7 ARG NE . 15000 1 51 . 1 . 1 8 8 ALA H H 1 7.5950 0.01 . . . . . . . 8 ALA H . 15000 1 52 . 1 . 1 8 8 ALA HA H 1 4.1320 0.01 . . . . . . . 8 ALA HA . 15000 1 53 . 1 . 1 8 8 ALA HB1 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 54 . 1 . 1 8 8 ALA HB2 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 55 . 1 . 1 8 8 ALA HB3 H 1 1.4960 0.01 . . . . . . . 8 ALA HB . 15000 1 56 . 1 . 1 8 8 ALA CA C 13 54.6650 0.1 . . . . . . . 8 ALA CA . 15000 1 57 . 1 . 1 8 8 ALA CB C 13 18.6300 0.1 . . . . . . . 8 ALA CB . 15000 1 58 . 1 . 1 8 8 ALA N N 15 121.6840 0.1 . . . . . . . 8 ALA N . 15000 1 59 . 1 . 1 9 9 VAL H H 1 8.1380 0.01 . . . . . . . 9 VAL H . 15000 1 60 . 1 . 1 9 9 VAL HA H 1 3.6640 0.01 . . . . . . . 9 VAL HA . 15000 1 61 . 1 . 1 9 9 VAL HB H 1 1.6960 0.01 . . . . . . . 9 VAL HB . 15000 1 62 . 1 . 1 9 9 VAL HG11 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 63 . 1 . 1 9 9 VAL HG12 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 64 . 1 . 1 9 9 VAL HG13 H 1 0.8810 0.01 . . . . . . . 9 VAL HG1 . 15000 1 65 . 1 . 1 9 9 VAL HG21 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 66 . 1 . 1 9 9 VAL HG22 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 67 . 1 . 1 9 9 VAL HG23 H 1 0.3660 0.01 . . . . . . . 9 VAL HG2 . 15000 1 68 . 1 . 1 9 9 VAL CA C 13 64.8700 0.1 . . . . . . . 9 VAL CA . 15000 1 69 . 1 . 1 9 9 VAL CG2 C 13 20.6100 0.1 . . . . . . . 9 VAL CG2 . 15000 1 70 . 1 . 1 9 9 VAL N N 15 117.5230 0.1 . . . . . . . 9 VAL N . 15000 1 71 . 1 . 1 10 10 PHF H H 1 8.8590 0.01 . . . . . . . 10 PHE H . 15000 1 72 . 1 . 1 10 10 PHF HA H 1 4.1690 0.01 . . . . . . . 10 PHE HA . 15000 1 73 . 1 . 1 10 10 PHF HB2 H 1 2.8570 0.01 . . . . . . . 10 PHE HB2 . 15000 1 74 . 1 . 1 10 10 PHF HB3 H 1 2.6110 0.01 . . . . . . . 10 PHE HB3 . 15000 1 75 . 1 . 1 10 10 PHF CB C 13 39.5300 0.1 . . . . . . . 10 PHE CB . 15000 1 76 . 1 . 1 10 10 PHF N N 15 114.7560 0.1 . . . . . . . 10 PHE N . 15000 1 77 . 1 . 1 11 11 GLY H H 1 7.7630 0.01 . . . . . . . 11 GLY H . 15000 1 78 . 1 . 1 11 11 GLY HA2 H 1 3.9910 0.01 . . . . . . . 11 GLY HA2 . 15000 1 79 . 1 . 1 11 11 GLY HA3 H 1 3.9550 0.01 . . . . . . . 11 GLY HA3 . 15000 1 80 . 1 . 1 11 11 GLY CA C 13 46.5500 0.1 . . . . . . . 11 GLY CA . 15000 1 81 . 1 . 1 11 11 GLY N N 15 108.4590 0.1 . . . . . . . 11 GLY N . 15000 1 82 . 1 . 1 12 12 MET H H 1 7.6520 0.01 . . . . . . . 12 MET H . 15000 1 83 . 1 . 1 12 12 MET HA H 1 4.7460 0.01 . . . . . . . 12 MET HA . 15000 1 84 . 1 . 1 12 12 MET HB2 H 1 2.3240 0.01 . . . . . . . 12 MET HB2 . 15000 1 85 . 1 . 1 12 12 MET HB3 H 1 2.1180 0.01 . . . . . . . 12 MET HB3 . 15000 1 86 . 1 . 1 12 12 MET HG2 H 1 2.7900 0.01 . . . . . . . 12 MET HG2 . 15000 1 87 . 1 . 1 12 12 MET HG3 H 1 2.4000 0.01 . . . . . . . 12 MET HG3 . 15000 1 88 . 1 . 1 12 12 MET HE1 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 89 . 1 . 1 12 12 MET HE2 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 90 . 1 . 1 12 12 MET HE3 H 1 2.1560 0.01 . . . . . . . 12 MET HE . 15000 1 91 . 1 . 1 12 12 MET CA C 13 53.8540 0.1 . . . . . . . 12 MET CA . 15000 1 92 . 1 . 1 12 12 MET CB C 13 34.7230 0.1 . . . . . . . 12 MET CB . 15000 1 93 . 1 . 1 12 12 MET CE C 13 16.6500 0.1 . . . . . . . 12 MET CE . 15000 1 94 . 1 . 1 12 12 MET N N 15 113.7970 0.1 . . . . . . . 12 MET N . 15000 1 95 . 1 . 1 13 13 THR H H 1 8.2830 0.01 . . . . . . . 13 THR H . 15000 1 96 . 1 . 1 13 13 THR HA H 1 4.6640 0.01 . . . . . . . 13 THR HA . 15000 1 97 . 1 . 1 13 13 THR HB H 1 4.4390 0.01 . . . . . . . 13 THR HB . 15000 1 98 . 1 . 1 13 13 THR HG21 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 99 . 1 . 1 13 13 THR HG22 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 100 . 1 . 1 13 13 THR HG23 H 1 1.3370 0.01 . . . . . . . 13 THR HG2 . 15000 1 101 . 1 . 1 13 13 THR CA C 13 70.8700 0.1 . . . . . . . 13 THR CA . 15000 1 102 . 1 . 1 13 13 THR N N 15 107.9930 0.1 . . . . . . . 13 THR N . 15000 1 103 . 1 . 1 14 14 ARG H H 1 8.6940 0.01 . . . . . . . 14 ARG H . 15000 1 104 . 1 . 1 14 14 ARG HA H 1 3.1370 0.01 . . . . . . . 14 ARG HA . 15000 1 105 . 1 . 1 14 14 ARG HB2 H 1 1.3670 0.01 . . . . . . . 14 ARG HB2 . 15000 1 106 . 1 . 1 14 14 ARG HB3 H 1 1.1280 0.01 . . . . . . . 14 ARG HB3 . 15000 1 107 . 1 . 1 14 14 ARG HG2 H 1 0.9040 0.01 . . . . . . . 14 ARG HG2 . 15000 1 108 . 1 . 1 14 14 ARG HG3 H 1 0.7630 0.01 . . . . . . . 14 ARG HG3 . 15000 1 109 . 1 . 1 14 14 ARG HD2 H 1 2.8370 0.01 . . . . . . . 14 ARG HD2 . 15000 1 110 . 1 . 1 14 14 ARG HD3 H 1 2.7910 0.01 . . . . . . . 14 ARG HD3 . 15000 1 111 . 1 . 1 14 14 ARG HE H 1 7.1050 0.01 . . . . . . . 14 ARG HE . 15000 1 112 . 1 . 1 14 14 ARG CA C 13 59.5300 0.1 . . . . . . . 14 ARG CA . 15000 1 113 . 1 . 1 14 14 ARG CB C 13 29.5800 0.1 . . . . . . . 14 ARG CB . 15000 1 114 . 1 . 1 14 14 ARG CG C 13 26.6400 0.1 . . . . . . . 14 ARG CG . 15000 1 115 . 1 . 1 14 14 ARG N N 15 122.3380 0.1 . . . . . . . 14 ARG N . 15000 1 116 . 1 . 1 14 14 ARG NE N 15 118.6700 0.1 . . . . . . . 14 ARG NE . 15000 1 117 . 1 . 1 15 15 SER H H 1 8.2080 0.01 . . . . . . . 15 SER H . 15000 1 118 . 1 . 1 15 15 SER HA H 1 4.0480 0.01 . . . . . . . 15 SER HA . 15000 1 119 . 1 . 1 15 15 SER HB2 H 1 3.7710 0.01 . . . . . . . 15 SER HB2 . 15000 1 120 . 1 . 1 15 15 SER HB3 H 1 3.7370 0.01 . . . . . . . 15 SER HB3 . 15000 1 121 . 1 . 1 15 15 SER C C 13 178.9080 0.1 . . . . . . . 15 SER C . 15000 1 122 . 1 . 1 15 15 SER CA C 13 61.0380 0.1 . . . . . . . 15 SER CA . 15000 1 123 . 1 . 1 15 15 SER CB C 13 62.4500 0.1 . . . . . . . 15 SER CB . 15000 1 124 . 1 . 1 15 15 SER N N 15 113.4480 0.1 . . . . . . . 15 SER N . 15000 1 125 . 1 . 1 16 16 ALA H H 1 7.6910 0.01 . . . . . . . 16 ALA H . 15000 1 126 . 1 . 1 16 16 ALA HA H 1 4.0500 0.01 . . . . . . . 16 ALA HA . 15000 1 127 . 1 . 1 16 16 ALA HB1 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 128 . 1 . 1 16 16 ALA HB2 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 129 . 1 . 1 16 16 ALA HB3 H 1 1.4460 0.01 . . . . . . . 16 ALA HB . 15000 1 130 . 1 . 1 16 16 ALA C C 13 183.5770 0.1 . . . . . . . 16 ALA C . 15000 1 131 . 1 . 1 16 16 ALA CA C 13 54.8960 0.1 . . . . . . . 16 ALA CA . 15000 1 132 . 1 . 1 16 16 ALA CB C 13 18.6300 0.1 . . . . . . . 16 ALA CB . 15000 1 133 . 1 . 1 16 16 ALA N N 15 125.0430 0.1 . . . . . . . 16 ALA N . 15000 1 134 . 1 . 1 17 17 PHE H H 1 8.2050 0.01 . . . . . . . 17 PHE H . 15000 1 135 . 1 . 1 17 17 PHE HA H 1 4.1140 0.01 . . . . . . . 17 PHE HA . 15000 1 136 . 1 . 1 17 17 PHE HB2 H 1 3.0680 0.01 . . . . . . . 17 PHE HB2 . 15000 1 137 . 1 . 1 17 17 PHE HB3 H 1 3.0370 0.01 . . . . . . . 17 PHE HB3 . 15000 1 138 . 1 . 1 17 17 PHE HD1 H 1 6.6420 0.01 . . . . . . . 17 PHE HD1 . 15000 1 139 . 1 . 1 17 17 PHE HE1 H 1 5.8430 0.01 . . . . . . . 17 PHE HE1 . 15000 1 140 . 1 . 1 17 17 PHE HZ H 1 7.1920 0.01 . . . . . . . 17 PHE HZ . 15000 1 141 . 1 . 1 17 17 PHE C C 13 179.5280 0.1 . . . . . . . 17 PHE C . 15000 1 142 . 1 . 1 17 17 PHE CA C 13 61.3210 0.1 . . . . . . . 17 PHE CA . 15000 1 143 . 1 . 1 17 17 PHE CB C 13 39.8600 0.1 . . . . . . . 17 PHE CB . 15000 1 144 . 1 . 1 17 17 PHE N N 15 120.1470 0.1 . . . . . . . 17 PHE N . 15000 1 145 . 1 . 1 18 18 ALA H H 1 7.9830 0.01 . . . . . . . 18 ALA H . 15000 1 146 . 1 . 1 18 18 ALA HA H 1 3.8820 0.01 . . . . . . . 18 ALA HA . 15000 1 147 . 1 . 1 18 18 ALA HB1 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 148 . 1 . 1 18 18 ALA HB2 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 149 . 1 . 1 18 18 ALA HB3 H 1 1.4100 0.01 . . . . . . . 18 ALA HB . 15000 1 150 . 1 . 1 18 18 ALA CA C 13 53.6330 0.1 . . . . . . . 18 ALA CA . 15000 1 151 . 1 . 1 18 18 ALA CB C 13 18.3600 0.1 . . . . . . . 18 ALA CB . 15000 1 152 . 1 . 1 18 18 ALA N N 15 118.3780 0.1 . . . . . . . 18 ALA N . 15000 1 153 . 1 . 1 19 19 ASN H H 1 7.1620 0.01 . . . . . . . 19 ASN H . 15000 1 154 . 1 . 1 19 19 ASN HA H 1 4.6330 0.01 . . . . . . . 19 ASN HA . 15000 1 155 . 1 . 1 19 19 ASN HB2 H 1 2.8460 0.01 . . . . . . . 19 ASN HB2 . 15000 1 156 . 1 . 1 19 19 ASN HB3 H 1 2.6260 0.01 . . . . . . . 19 ASN HB3 . 15000 1 157 . 1 . 1 19 19 ASN C C 13 178.5760 0.1 . . . . . . . 19 ASN C . 15000 1 158 . 1 . 1 19 19 ASN N N 15 113.4050 0.1 . . . . . . . 19 ASN N . 15000 1 159 . 1 . 1 20 20 LEU H H 1 7.3430 0.01 . . . . . . . 20 LEU H . 15000 1 160 . 1 . 1 20 20 LEU HA H 1 4.3260 0.01 . . . . . . . 20 LEU HA . 15000 1 161 . 1 . 1 20 20 LEU HB2 H 1 1.6080 0.01 . . . . . . . 20 LEU HB2 . 15000 1 162 . 1 . 1 20 20 LEU HG H 1 0.8330 0.01 . . . . . . . 20 LEU HG . 15000 1 163 . 1 . 1 20 20 LEU HD11 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 164 . 1 . 1 20 20 LEU HD12 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 165 . 1 . 1 20 20 LEU HD13 H 1 0.722 0.01 . . . . . . . 20 LEU HD1 . 15000 1 166 . 1 . 1 20 20 LEU HD21 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 167 . 1 . 1 20 20 LEU HD22 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 168 . 1 . 1 20 20 LEU HD23 H 1 0.581 0.01 . . . . . . . 20 LEU HD2 . 15000 1 169 . 1 . 1 20 20 LEU CA C 13 53.0440 0.1 . . . . . . . 20 LEU CA . 15000 1 170 . 1 . 1 20 20 LEU CB C 13 41.5000 0.1 . . . . . . . 20 LEU CB . 15000 1 171 . 1 . 1 20 20 LEU N N 15 121.9710 0.1 . . . . . . . 20 LEU N . 15000 1 172 . 1 . 1 21 21 PRO HA H 1 4.3600 0.01 . . . . . . . 21 PRO HA . 15000 1 173 . 1 . 1 21 21 PRO HB2 H 1 2.3680 0.01 . . . . . . . 21 PRO HB2 . 15000 1 174 . 1 . 1 21 21 PRO HB3 H 1 1.1450 0.01 . . . . . . . 21 PRO HB3 . 15000 1 175 . 1 . 1 21 21 PRO HG2 H 1 2.1000 0.01 . . . . . . . 21 PRO HG2 . 15000 1 176 . 1 . 1 21 21 PRO HG3 H 1 1.6200 0.01 . . . . . . . 21 PRO HG3 . 15000 1 177 . 1 . 1 21 21 PRO HD2 H 1 3.8030 0.01 . . . . . . . 21 PRO HD2 . 15000 1 178 . 1 . 1 21 21 PRO HD3 H 1 3.0990 0.01 . . . . . . . 21 PRO HD3 . 15000 1 179 . 1 . 1 21 21 PRO C C 13 180.6470 0.1 . . . . . . . 21 PRO C . 15000 1 180 . 1 . 1 21 21 PRO CA C 13 62.4110 0.1 . . . . . . . 21 PRO CA . 15000 1 181 . 1 . 1 21 21 PRO CB C 13 32.4800 0.1 . . . . . . . 21 PRO CB . 15000 1 182 . 1 . 1 21 21 PRO CD C 13 49.9440 0.1 . . . . . . . 21 PRO CD . 15000 1 183 . 1 . 1 22 22 LEU H H 1 8.8270 0.01 . . . . . . . 22 LEU H . 15000 1 184 . 1 . 1 22 22 LEU HA H 1 3.8010 0.01 . . . . . . . 22 LEU HA . 15000 1 185 . 1 . 1 22 22 LEU HB2 H 1 1.7230 0.01 . . . . . . . 22 LEU HB2 . 15000 1 186 . 1 . 1 22 22 LEU HD11 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 187 . 1 . 1 22 22 LEU HD12 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 188 . 1 . 1 22 22 LEU HD13 H 1 0.9440 0.01 . . . . . . . 22 LEU HD1 . 15000 1 189 . 1 . 1 22 22 LEU HD21 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 190 . 1 . 1 22 22 LEU HD22 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 191 . 1 . 1 22 22 LEU HD23 H 1 0.9180 0.01 . . . . . . . 22 LEU HD2 . 15000 1 192 . 1 . 1 22 22 LEU CA C 13 58.7470 0.1 . . . . . . . 22 LEU CA . 15000 1 193 . 1 . 1 22 22 LEU CB C 13 42.6800 0.1 . . . . . . . 22 LEU CB . 15000 1 194 . 1 . 1 22 22 LEU CG C 13 27.0550 0.1 . . . . . . . 22 LEU CG . 15000 1 195 . 1 . 1 22 22 LEU CD2 C 13 22.7400 0.1 . . . . . . . 22 LEU CD2 . 15000 1 196 . 1 . 1 22 22 LEU N N 15 125.4970 0.1 . . . . . . . 22 LEU N . 15000 1 197 . 1 . 1 23 23 TRP H H 1 8.0050 0.01 . . . . . . . 23 TRP H . 15000 1 198 . 1 . 1 23 23 TRP HA H 1 4.4220 0.01 . . . . . . . 23 TRP HA . 15000 1 199 . 1 . 1 23 23 TRP HB2 H 1 3.4920 0.01 . . . . . . . 23 TRP HB2 . 15000 1 200 . 1 . 1 23 23 TRP HB3 H 1 3.2170 0.01 . . . . . . . 23 TRP HB3 . 15000 1 201 . 1 . 1 23 23 TRP HD1 H 1 7.5480 0.01 . . . . . . . 23 TRP HD1 . 15000 1 202 . 1 . 1 23 23 TRP HE1 H 1 10.4780 0.01 . . . . . . . 23 TRP HE1 . 15000 1 203 . 1 . 1 23 23 TRP HE3 H 1 7.380 0.01 . . . . . . . 23 TRP HE3 . 15000 1 204 . 1 . 1 23 23 TRP HZ2 H 1 7.510 0.01 . . . . . . . 23 TRP HZ2 . 15000 1 205 . 1 . 1 23 23 TRP HZ3 H 1 7.090 0.01 . . . . . . . 23 TRP HZ3 . 15000 1 206 . 1 . 1 23 23 TRP HH2 H 1 7.220 0.01 . . . . . . . 23 TRP HH2 . 15000 1 207 . 1 . 1 23 23 TRP CA C 13 63.8900 0.1 . . . . . . . 23 TRP CA . 15000 1 208 . 1 . 1 23 23 TRP CB C 13 27.0000 0.1 . . . . . . . 23 TRP CB . 15000 1 209 . 1 . 1 23 23 TRP N N 15 114.9860 0.1 . . . . . . . 23 TRP N . 15000 1 210 . 1 . 1 23 23 TRP NE1 N 15 130.4080 0.1 . . . . . . . 23 TRP NE1 . 15000 1 211 . 1 . 1 24 24 ARG H H 1 6.1790 0.01 . . . . . . . 24 ARG H . 15000 1 212 . 1 . 1 24 24 ARG HA H 1 3.6720 0.01 . . . . . . . 24 ARG HA . 15000 1 213 . 1 . 1 24 24 ARG HB2 H 1 1.3340 0.01 . . . . . . . 24 ARG HB2 . 15000 1 214 . 1 . 1 24 24 ARG HG2 H 1 0.8350 0.01 . . . . . . . 24 ARG HG2 . 15000 1 215 . 1 . 1 24 24 ARG HG3 H 1 0.6320 0.01 . . . . . . . 24 ARG HG3 . 15000 1 216 . 1 . 1 24 24 ARG HD2 H 1 2.9230 0.01 . . . . . . . 24 ARG HD2 . 15000 1 217 . 1 . 1 24 24 ARG HD3 H 1 2.8150 0.01 . . . . . . . 24 ARG HD3 . 15000 1 218 . 1 . 1 24 24 ARG HE H 1 7.1060 0.01 . . . . . . . 24 ARG HE . 15000 1 219 . 1 . 1 24 24 ARG CA C 13 58.2600 0.1 . . . . . . . 24 ARG CA . 15000 1 220 . 1 . 1 24 24 ARG CB C 13 29.4500 0.1 . . . . . . . 24 ARG CB . 15000 1 221 . 1 . 1 24 24 ARG CG C 13 26.6800 0.1 . . . . . . . 24 ARG CG . 15000 1 222 . 1 . 1 24 24 ARG CD C 13 42.9400 0.1 . . . . . . . 24 ARG CD . 15000 1 223 . 1 . 1 24 24 ARG N N 15 122.9090 0.1 . . . . . . . 24 ARG N . 15000 1 224 . 1 . 1 24 24 ARG NE N 15 118.6700 0.1 . . . . . . . 24 ARG NE . 15000 1 225 . 1 . 1 25 25 GLN H H 1 7.6280 0.01 . . . . . . . 25 GLN H . 15000 1 226 . 1 . 1 25 25 GLN HA H 1 3.5400 0.01 . . . . . . . 25 GLN HA . 15000 1 227 . 1 . 1 25 25 GLN HB2 H 1 1.8240 0.01 . . . . . . . 25 GLN HB2 . 15000 1 228 . 1 . 1 25 25 GLN HB3 H 1 1.7920 0.01 . . . . . . . 25 GLN HB3 . 15000 1 229 . 1 . 1 25 25 GLN HG2 H 1 2.0660 0.01 . . . . . . . 25 GLN HG2 . 15000 1 230 . 1 . 1 25 25 GLN CA C 13 59.5700 0.1 . . . . . . . 25 GLN CA . 15000 1 231 . 1 . 1 25 25 GLN CB C 13 27.7000 0.1 . . . . . . . 25 GLN CB . 15000 1 232 . 1 . 1 25 25 GLN CG C 13 34.7500 0.1 . . . . . . . 25 GLN CG . 15000 1 233 . 1 . 1 25 25 GLN N N 15 119.0840 0.1 . . . . . . . 25 GLN N . 15000 1 234 . 1 . 1 26 26 GLN H H 1 8.3870 0.01 . . . . . . . 26 GLN H . 15000 1 235 . 1 . 1 26 26 GLN HA H 1 4.0450 0.01 . . . . . . . 26 GLN HA . 15000 1 236 . 1 . 1 26 26 GLN HB2 H 1 2.2570 0.01 . . . . . . . 26 GLN HB2 . 15000 1 237 . 1 . 1 26 26 GLN HB3 H 1 2.0740 0.01 . . . . . . . 26 GLN HB3 . 15000 1 238 . 1 . 1 26 26 GLN HG2 H 1 2.5450 0.01 . . . . . . . 26 GLN HG2 . 15000 1 239 . 1 . 1 26 26 GLN HG3 H 1 2.4130 0.01 . . . . . . . 26 GLN HG3 . 15000 1 240 . 1 . 1 26 26 GLN CA C 13 58.8900 0.1 . . . . . . . 26 GLN CA . 15000 1 241 . 1 . 1 26 26 GLN CB C 13 28.2800 0.1 . . . . . . . 26 GLN CB . 15000 1 242 . 1 . 1 26 26 GLN CG C 13 33.9920 0.1 . . . . . . . 26 GLN CG . 15000 1 243 . 1 . 1 26 26 GLN N N 15 115.7490 0.1 . . . . . . . 26 GLN N . 15000 1 244 . 1 . 1 27 27 ASN H H 1 7.8300 0.01 . . . . . . . 27 ASN H . 15000 1 245 . 1 . 1 27 27 ASN HA H 1 4.5200 0.01 . . . . . . . 27 ASN HA . 15000 1 246 . 1 . 1 27 27 ASN HB2 H 1 3.0200 0.01 . . . . . . . 27 ASN HB2 . 15000 1 247 . 1 . 1 27 27 ASN HB3 H 1 2.925 0.01 . . . . . . . 27 ASN HB3 . 15000 1 248 . 1 . 1 27 27 ASN C C 13 180.5860 0.1 . . . . . . . 27 ASN C . 15000 1 249 . 1 . 1 27 27 ASN CA C 13 56.4410 0.1 . . . . . . . 27 ASN CA . 15000 1 250 . 1 . 1 27 27 ASN CB C 13 38.4500 0.1 . . . . . . . 27 ASN CB . 15000 1 251 . 1 . 1 27 27 ASN N N 15 119.2300 0.1 . . . . . . . 27 ASN N . 15000 1 252 . 1 . 1 28 28 LEU H H 1 8.2880 0.01 . . . . . . . 28 LEU H . 15000 1 253 . 1 . 1 28 28 LEU HA H 1 4.1160 0.01 . . . . . . . 28 LEU HA . 15000 1 254 . 1 . 1 28 28 LEU HB2 H 1 2.2120 0.01 . . . . . . . 28 LEU HB2 . 15000 1 255 . 1 . 1 28 28 LEU HB3 H 1 1.7020 0.01 . . . . . . . 28 LEU HB3 . 15000 1 256 . 1 . 1 28 28 LEU HG H 1 1.8340 0.01 . . . . . . . 28 LEU HG . 15000 1 257 . 1 . 1 28 28 LEU HD11 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 258 . 1 . 1 28 28 LEU HD12 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 259 . 1 . 1 28 28 LEU HD13 H 1 0.9700 0.01 . . . . . . . 28 LEU HD1 . 15000 1 260 . 1 . 1 28 28 LEU HD21 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 261 . 1 . 1 28 28 LEU HD22 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 262 . 1 . 1 28 28 LEU HD23 H 1 0.9460 0.01 . . . . . . . 28 LEU HD2 . 15000 1 263 . 1 . 1 28 28 LEU CA C 13 58.3890 0.1 . . . . . . . 28 LEU CA . 15000 1 264 . 1 . 1 28 28 LEU CB C 13 41.9500 0.1 . . . . . . . 28 LEU CB . 15000 1 265 . 1 . 1 28 28 LEU N N 15 121.0320 0.1 . . . . . . . 28 LEU N . 15000 1 266 . 1 . 1 29 29 ARG H H 1 8.1980 0.01 . . . . . . . 29 ARG H . 15000 1 267 . 1 . 1 29 29 ARG HA H 1 4.1160 0.01 . . . . . . . 29 ARG HA . 15000 1 268 . 1 . 1 29 29 ARG HB2 H 1 2.0080 0.01 . . . . . . . 29 ARG HB2 . 15000 1 269 . 1 . 1 29 29 ARG HG2 H 1 1.7850 0.01 . . . . . . . 29 ARG HG2 . 15000 1 270 . 1 . 1 29 29 ARG HG3 H 1 1.6480 0.01 . . . . . . . 29 ARG HG3 . 15000 1 271 . 1 . 1 29 29 ARG HD2 H 1 3.2350 0.01 . . . . . . . 29 ARG HD2 . 15000 1 272 . 1 . 1 29 29 ARG HE H 1 7.2790 0.01 . . . . . . . 29 ARG HE . 15000 1 273 . 1 . 1 29 29 ARG CA C 13 58.9100 0.1 . . . . . . . 29 ARG CA . 15000 1 274 . 1 . 1 29 29 ARG CB C 13 30.1900 0.1 . . . . . . . 29 ARG CB . 15000 1 275 . 1 . 1 29 29 ARG CG C 13 27.7600 0.1 . . . . . . . 29 ARG CG . 15000 1 276 . 1 . 1 29 29 ARG CD C 13 43.4200 0.1 . . . . . . . 29 ARG CD . 15000 1 277 . 1 . 1 29 29 ARG N N 15 119.5150 0.1 . . . . . . . 29 ARG N . 15000 1 278 . 1 . 1 29 29 ARG NE N 15 118.6700 0.1 . . . . . . . 29 ARG NE . 15000 1 279 . 1 . 1 30 30 ARG H H 1 7.9960 0.01 . . . . . . . 30 ARG H . 15000 1 280 . 1 . 1 30 30 ARG HA H 1 4.2370 0.01 . . . . . . . 30 ARG HA . 15000 1 281 . 1 . 1 30 30 ARG HB2 H 1 1.8960 0.01 . . . . . . . 30 ARG HB2 . 15000 1 282 . 1 . 1 30 30 ARG HB3 H 1 1.8840 0.01 . . . . . . . 30 ARG HB3 . 15000 1 283 . 1 . 1 30 30 ARG HG2 H 1 1.6090 0.01 . . . . . . . 30 ARG HG2 . 15000 1 284 . 1 . 1 30 30 ARG HG3 H 1 1.5040 0.01 . . . . . . . 30 ARG HG3 . 15000 1 285 . 1 . 1 30 30 ARG HD2 H 1 3.1340 0.01 . . . . . . . 30 ARG HD2 . 15000 1 286 . 1 . 1 30 30 ARG HD3 H 1 3.0900 0.01 . . . . . . . 30 ARG HD3 . 15000 1 287 . 1 . 1 30 30 ARG HE H 1 7.3580 0.01 . . . . . . . 30 ARG HE . 15000 1 288 . 1 . 1 30 30 ARG CA C 13 58.6200 0.1 . . . . . . . 30 ARG CA . 15000 1 289 . 1 . 1 30 30 ARG CB C 13 29.8200 0.1 . . . . . . . 30 ARG CB . 15000 1 290 . 1 . 1 30 30 ARG CD C 13 43.3900 0.1 . . . . . . . 30 ARG CD . 15000 1 291 . 1 . 1 30 30 ARG N N 15 118.5220 0.1 . . . . . . . 30 ARG N . 15000 1 292 . 1 . 1 30 30 ARG NE N 15 118.6700 0.1 . . . . . . . 30 ARG NE . 15000 1 293 . 1 . 1 31 31 GLU H H 1 8.1220 0.01 . . . . . . . 31 GLU H . 15000 1 294 . 1 . 1 31 31 GLU HA H 1 4.1580 0.01 . . . . . . . 31 GLU HA . 15000 1 295 . 1 . 1 31 31 GLU HB2 H 1 2.1860 0.01 . . . . . . . 31 GLU HB2 . 15000 1 296 . 1 . 1 31 31 GLU HG2 H 1 2.6400 0.01 . . . . . . . 31 GLU HG2 . 15000 1 297 . 1 . 1 31 31 GLU HG3 H 1 2.5540 0.01 . . . . . . . 31 GLU HG3 . 15000 1 298 . 1 . 1 31 31 GLU N N 15 118.5770 0.1 . . . . . . . 31 GLU N . 15000 1 299 . 1 . 1 32 32 ARG H H 1 7.6320 0.01 . . . . . . . 32 ARG H . 15000 1 300 . 1 . 1 32 32 ARG HA H 1 4.3290 0.01 . . . . . . . 32 ARG HA . 15000 1 301 . 1 . 1 32 32 ARG HB2 H 1 1.8860 0.01 . . . . . . . 32 ARG HB2 . 15000 1 302 . 1 . 1 32 32 ARG HB3 H 1 1.6240 0.01 . . . . . . . 32 ARG HB3 . 15000 1 303 . 1 . 1 32 32 ARG HG2 H 1 1.5120 0.01 . . . . . . . 32 ARG HG2 . 15000 1 304 . 1 . 1 32 32 ARG HG3 H 1 1.4550 0.01 . . . . . . . 32 ARG HG3 . 15000 1 305 . 1 . 1 32 32 ARG HD2 H 1 2.8930 0.01 . . . . . . . 32 ARG HD2 . 15000 1 306 . 1 . 1 32 32 ARG HD3 H 1 2.7270 0.01 . . . . . . . 32 ARG HD3 . 15000 1 307 . 1 . 1 32 32 ARG HE H 1 6.9530 0.01 . . . . . . . 32 ARG HE . 15000 1 308 . 1 . 1 32 32 ARG CA C 13 55.5500 0.1 . . . . . . . 32 ARG CA . 15000 1 309 . 1 . 1 32 32 ARG CB C 13 30.4700 0.1 . . . . . . . 32 ARG CB . 15000 1 310 . 1 . 1 32 32 ARG CD C 13 42.8300 0.1 . . . . . . . 32 ARG CD . 15000 1 311 . 1 . 1 32 32 ARG N N 15 116.3140 0.1 . . . . . . . 32 ARG N . 15000 1 312 . 1 . 1 32 32 ARG NE N 15 118.6700 0.1 . . . . . . . 32 ARG NE . 15000 1 313 . 1 . 1 33 33 GLY H H 1 7.8600 0.01 . . . . . . . 33 GLY H . 15000 1 314 . 1 . 1 33 33 GLY HA2 H 1 3.9340 0.01 . . . . . . . 33 GLY HA2 . 15000 1 315 . 1 . 1 33 33 GLY HA3 H 1 3.8190 0.01 . . . . . . . 33 GLY HA3 . 15000 1 316 . 1 . 1 33 33 GLY C C 13 176.9180 0.1 . . . . . . . 33 GLY C . 15000 1 317 . 1 . 1 33 33 GLY CA C 13 46.0240 0.1 . . . . . . . 33 GLY CA . 15000 1 318 . 1 . 1 33 33 GLY N N 15 108.3690 0.1 . . . . . . . 33 GLY N . 15000 1 319 . 1 . 1 34 34 LEU H H 1 7.7730 0.01 . . . . . . . 34 LEU H . 15000 1 320 . 1 . 1 34 34 LEU HA H 1 4.4130 0.01 . . . . . . . 34 LEU HA . 15000 1 321 . 1 . 1 34 34 LEU HB2 H 1 1.5010 0.01 . . . . . . . 34 LEU HB2 . 15000 1 322 . 1 . 1 34 34 LEU HG H 1 1.4060 0.01 . . . . . . . 34 LEU HG . 15000 1 323 . 1 . 1 34 34 LEU HD11 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 324 . 1 . 1 34 34 LEU HD12 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 325 . 1 . 1 34 34 LEU HD13 H 1 0.7460 0.01 . . . . . . . 34 LEU HD1 . 15000 1 326 . 1 . 1 34 34 LEU HD21 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 327 . 1 . 1 34 34 LEU HD22 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 328 . 1 . 1 34 34 LEU HD23 H 1 0.6540 0.01 . . . . . . . 34 LEU HD2 . 15000 1 329 . 1 . 1 34 34 LEU CA C 13 54.0270 0.1 . . . . . . . 34 LEU CA . 15000 1 330 . 1 . 1 34 34 LEU CB C 13 42.2800 0.1 . . . . . . . 34 LEU CB . 15000 1 331 . 1 . 1 34 34 LEU CD2 C 13 25.1400 0.1 . . . . . . . 34 LEU CD2 . 15000 1 332 . 1 . 1 34 34 LEU N N 15 120.4490 0.1 . . . . . . . 34 LEU N . 15000 1 333 . 1 . 1 35 35 PHE H H 1 7.7420 0.01 . . . . . . . 35 PHE H . 15000 1 334 . 1 . 1 35 35 PHE HA H 1 4.4350 0.01 . . . . . . . 35 PHE HA . 15000 1 335 . 1 . 1 35 35 PHE HB2 H 1 3.1220 0.01 . . . . . . . 35 PHE HB2 . 15000 1 336 . 1 . 1 35 35 PHE HB3 H 1 2.9100 0.01 . . . . . . . 35 PHE HB3 . 15000 1 337 . 1 . 1 35 35 PHE HD1 H 1 7.2050 0.01 . . . . . . . 35 PHE HD1 . 15000 1 338 . 1 . 1 35 35 PHE HE1 H 1 7.3150 0.01 . . . . . . . 35 PHE HE1 . 15000 1 339 . 1 . 1 35 35 PHE HZ H 1 7.2550 0.01 . . . . . . . 35 PHE HZ . 15000 1 340 . 1 . 1 35 35 PHE N N 15 123.9010 0.1 . . . . . . . 35 PHE N . 15000 1 stop_ save_