################################### # 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 19901 _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 $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' . . . 19901 1 2 '2D 1H-1H TOCSY' . . . 19901 1 3 '2D 1H-1H NOESY' . . . 19901 1 4 '2D 1H-13C HSQC' . . . 19901 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 2 2 SER H H 1 8.2670 0.0050 . 1 . . . A 1 SER H . 19901 1 2 . 1 1 2 2 SER HA H 1 4.3400 0.0050 . 1 . . . A 1 SER HA . 19901 1 3 . 1 1 2 2 SER HB2 H 1 3.7680 0.0050 . 2 . . . A 1 SER HB2 . 19901 1 4 . 1 1 2 2 SER HB3 H 1 3.8020 0.0050 . 2 . . . A 1 SER HB3 . 19901 1 5 . 1 1 2 2 SER CA C 13 55.8270 0.0050 . 1 . . . A 1 SER CA . 19901 1 6 . 1 1 2 2 SER CB C 13 61.5870 0.0050 . 1 . . . A 1 SER CB . 19901 1 7 . 1 1 2 2 SER N N 15 121.4630 0.0050 . 1 . . . A 1 SER N . 19901 1 8 . 1 1 3 3 ASP H H 1 8.4030 0.0050 . 1 . . . A 2 ASP H . 19901 1 9 . 1 1 3 3 ASP HA H 1 4.5470 0.0050 . 1 . . . A 2 ASP HA . 19901 1 10 . 1 1 3 3 ASP HB2 H 1 2.6470 0.0050 . 2 . . . A 2 ASP HB2 . 19901 1 11 . 1 1 3 3 ASP HB3 H 1 2.5940 0.0050 . 2 . . . A 2 ASP HB3 . 19901 1 12 . 1 1 3 3 ASP CA C 13 51.4430 0.0050 . 1 . . . A 2 ASP CA . 19901 1 13 . 1 1 3 3 ASP CB C 13 37.8260 0.0050 . 1 . . . A 2 ASP CB . 19901 1 14 . 1 1 3 3 ASP N N 15 121.9190 0.0050 . 1 . . . A 2 ASP N . 19901 1 15 . 1 1 4 4 ALA H H 1 8.0370 0.0050 . 1 . . . A 3 ALA H . 19901 1 16 . 1 1 4 4 ALA HA H 1 4.2080 0.0050 . 1 . . . A 3 ALA HA . 19901 1 17 . 1 1 4 4 ALA HB1 H 1 1.1790 0.0050 . 1 . . . A 3 ALA HB1 . 19901 1 18 . 1 1 4 4 ALA HB2 H 1 1.1790 0.0050 . 1 . . . A 3 ALA HB2 . 19901 1 19 . 1 1 4 4 ALA HB3 H 1 1.1790 0.0050 . 1 . . . A 3 ALA HB3 . 19901 1 20 . 1 1 4 4 ALA CA C 13 49.8300 0.0050 . 1 . . . A 3 ALA CA . 19901 1 21 . 1 1 4 4 ALA CB C 13 19.2170 0.0050 . 1 . . . A 3 ALA CB . 19901 1 22 . 1 1 4 4 ALA N N 15 124.0210 0.0050 . 1 . . . A 3 ALA N . 19901 1 23 . 1 1 5 5 ALA H H 1 8.1540 0.0050 . 1 . . . A 4 ALA H . 19901 1 24 . 1 1 5 5 ALA HA H 1 4.2730 0.0050 . 1 . . . A 4 ALA HA . 19901 1 25 . 1 1 5 5 ALA HB1 H 1 1.1370 0.0050 . 1 . . . A 4 ALA HB1 . 19901 1 26 . 1 1 5 5 ALA HB2 H 1 1.1370 0.0050 . 1 . . . A 4 ALA HB2 . 19901 1 27 . 1 1 5 5 ALA HB3 H 1 1.1370 0.0050 . 1 . . . A 4 ALA HB3 . 19901 1 28 . 1 1 5 5 ALA CA C 13 53.6610 0.0050 . 1 . . . A 4 ALA CA . 19901 1 29 . 1 1 5 5 ALA CB C 13 18.8510 0.0050 . 1 . . . A 4 ALA CB . 19901 1 30 . 1 1 5 5 ALA N N 15 123.3300 0.0050 . 1 . . . A 4 ALA N . 19901 1 31 . 1 1 6 6 VAL H H 1 7.8790 0.0050 . 1 . . . A 5 VAL H . 19901 1 32 . 1 1 6 6 VAL HA H 1 3.8600 0.0050 . 1 . . . A 5 VAL HA . 19901 1 33 . 1 1 6 6 VAL HB H 1 2.0850 0.0050 . 1 . . . A 5 VAL HB . 19901 1 34 . 1 1 6 6 VAL HG11 H 1 0.9410 0.0050 . 2 . . . A 5 VAL HG11 . 19901 1 35 . 1 1 6 6 VAL HG12 H 1 0.9410 0.0050 . 2 . . . A 5 VAL HG12 . 19901 1 36 . 1 1 6 6 VAL HG13 H 1 0.9410 0.0050 . 2 . . . A 5 VAL HG13 . 19901 1 37 . 1 1 6 6 VAL HG21 H 1 0.8770 0.0050 . 2 . . . A 5 VAL HG21 . 19901 1 38 . 1 1 6 6 VAL HG22 H 1 0.8770 0.0050 . 2 . . . A 5 VAL HG22 . 19901 1 39 . 1 1 6 6 VAL HG23 H 1 0.8770 0.0050 . 2 . . . A 5 VAL HG23 . 19901 1 40 . 1 1 6 6 VAL CA C 13 61.0660 0.0050 . 1 . . . A 5 VAL CA . 19901 1 41 . 1 1 6 6 VAL CB C 13 29.5550 0.0050 . 1 . . . A 5 VAL CB . 19901 1 42 . 1 1 6 6 VAL CG1 C 13 18.9150 0.0050 . 2 . . . A 5 VAL CG1 . 19901 1 43 . 1 1 6 6 VAL CG2 C 13 18.6170 0.0050 . 2 . . . A 5 VAL CG2 . 19901 1 44 . 1 1 6 6 VAL N N 15 121.7140 0.0050 . 1 . . . A 5 VAL N . 19901 1 45 . 1 1 7 7 ASP H H 1 8.1190 0.0050 . 1 . . . A 6 ASP H . 19901 1 46 . 1 1 7 7 ASP HA H 1 4.5700 0.0050 . 1 . . . A 6 ASP HA . 19901 1 47 . 1 1 7 7 ASP HB2 H 1 2.8330 0.0050 . 2 . . . A 6 ASP HB2 . 19901 1 48 . 1 1 7 7 ASP HB3 H 1 2.7370 0.0050 . 2 . . . A 6 ASP HB3 . 19901 1 49 . 1 1 7 7 ASP CA C 13 51.4450 0.0050 . 1 . . . A 6 ASP CA . 19901 1 50 . 1 1 7 7 ASP CB C 13 36.7000 0.0050 . 1 . . . A 6 ASP CB . 19901 1 51 . 1 1 7 7 ASP N N 15 119.3260 0.0050 . 1 . . . A 6 ASP N . 19901 1 52 . 1 1 8 8 THR H H 1 8.1050 0.0050 . 1 . . . A 7 THR H . 19901 1 53 . 1 1 8 8 THR HA H 1 4.1940 0.0050 . 1 . . . A 7 THR HA . 19901 1 54 . 1 1 8 8 THR CA C 13 60.1040 0.0050 . 1 . . . A 7 THR CA . 19901 1 55 . 1 1 8 8 THR N N 15 114.7100 0.0050 . 1 . . . A 7 THR N . 19901 1 56 . 1 1 9 9 SER H H 1 8.2140 0.0050 . 1 . . . A 8 SER H . 19901 1 57 . 1 1 9 9 SER HA H 1 4.4140 0.0050 . 1 . . . A 8 SER HA . 19901 1 58 . 1 1 9 9 SER HB2 H 1 3.8550 0.0050 . 2 . . . A 8 SER HB2 . 19901 1 59 . 1 1 9 9 SER HB3 H 1 3.8550 0.0050 . 2 . . . A 8 SER HB3 . 19901 1 60 . 1 1 9 9 SER CA C 13 55.8840 0.0050 . 1 . . . A 8 SER CA . 19901 1 61 . 1 1 9 9 SER CB C 13 61.1590 0.0050 . 1 . . . A 8 SER CB . 19901 1 62 . 1 1 9 9 SER N N 15 117.4160 0.0050 . 1 . . . A 8 SER N . 19901 1 63 . 1 1 10 10 SER H H 1 8.3360 0.0050 . 1 . . . A 9 SER H . 19901 1 64 . 1 1 10 10 SER HA H 1 4.3750 0.0050 . 1 . . . A 9 SER HA . 19901 1 65 . 1 1 10 10 SER HB2 H 1 3.8450 0.0050 . 2 . . . A 9 SER HB2 . 19901 1 66 . 1 1 10 10 SER HB3 H 1 3.8450 0.0050 . 2 . . . A 9 SER HB3 . 19901 1 67 . 1 1 10 10 SER CA C 13 55.8430 0.0050 . 1 . . . A 9 SER CA . 19901 1 68 . 1 1 10 10 SER CB C 13 61.1590 0.0050 . 1 . . . A 9 SER CB . 19901 1 69 . 1 1 10 10 SER N N 15 118.0980 0.0050 . 1 . . . A 9 SER N . 19901 1 70 . 1 1 11 11 GLU H H 1 8.2080 0.0050 . 1 . . . A 10 GLU H . 19901 1 71 . 1 1 11 11 GLU HA H 1 4.3040 0.0050 . 1 . . . A 10 GLU HA . 19901 1 72 . 1 1 11 11 GLU HB2 H 1 2.0390 0.0050 . 2 . . . A 10 GLU HB2 . 19901 1 73 . 1 1 11 11 GLU HB3 H 1 1.9270 0.0050 . 2 . . . A 10 GLU HB3 . 19901 1 74 . 1 1 11 11 GLU HG2 H 1 2.3060 0.0050 . 2 . . . A 10 GLU HG2 . 19901 1 75 . 1 1 11 11 GLU HG3 H 1 2.3060 0.0050 . 2 . . . A 10 GLU HG3 . 19901 1 76 . 1 1 11 11 GLU CA C 13 53.6610 0.0050 . 1 . . . A 10 GLU CA . 19901 1 77 . 1 1 11 11 GLU CB C 13 26.4550 0.0050 . 1 . . . A 10 GLU CB . 19901 1 78 . 1 1 11 11 GLU CG C 13 31.6770 0.0050 . 1 . . . A 10 GLU CG . 19901 1 79 . 1 1 11 11 GLU N N 15 122.2080 0.0050 . 1 . . . A 10 GLU N . 19901 1 80 . 1 1 12 12 ILE H H 1 8.0880 0.0050 . 1 . . . A 11 ILE H . 19901 1 81 . 1 1 12 12 ILE HA H 1 4.1350 0.0050 . 1 . . . A 11 ILE HA . 19901 1 82 . 1 1 12 12 ILE HB H 1 1.8270 0.0050 . 1 . . . A 11 ILE HB . 19901 1 83 . 1 1 12 12 ILE HG12 H 1 1.4730 0.0050 . 2 . . . A 11 ILE HG12 . 19901 1 84 . 1 1 12 12 ILE HG13 H 1 1.4730 0.0050 . 2 . . . A 11 ILE HG13 . 19901 1 85 . 1 1 12 12 ILE HG21 H 1 0.8530 0.0050 . 1 . . . A 11 ILE HG21 . 19901 1 86 . 1 1 12 12 ILE HG22 H 1 0.8530 0.0050 . 1 . . . A 11 ILE HG22 . 19901 1 87 . 1 1 12 12 ILE HG23 H 1 0.8530 0.0050 . 1 . . . A 11 ILE HG23 . 19901 1 88 . 1 1 12 12 ILE HD11 H 1 0.8090 0.0050 . 1 . . . A 11 ILE HD11 . 19901 1 89 . 1 1 12 12 ILE HD12 H 1 0.8090 0.0050 . 1 . . . A 11 ILE HD12 . 19901 1 90 . 1 1 12 12 ILE HD13 H 1 0.8090 0.0050 . 1 . . . A 11 ILE HD13 . 19901 1 91 . 1 1 12 12 ILE CA C 13 54.4630 0.0050 . 1 . . . A 11 ILE CA . 19901 1 92 . 1 1 12 12 ILE CB C 13 35.8830 0.0050 . 1 . . . A 11 ILE CB . 19901 1 93 . 1 1 12 12 ILE CG1 C 13 24.9710 0.0050 . 1 . . . A 11 ILE CG1 . 19901 1 94 . 1 1 12 12 ILE CG2 C 13 14.9750 0.0050 . 1 . . . A 11 ILE CG2 . 19901 1 95 . 1 1 12 12 ILE CD1 C 13 14.9830 0.0050 . 1 . . . A 11 ILE CD1 . 19901 1 96 . 1 1 12 12 ILE N N 15 121.5830 0.0050 . 1 . . . A 11 ILE N . 19901 1 97 . 1 1 13 13 THR H H 1 8.0560 0.0050 . 1 . . . A 12 THR H . 19901 1 98 . 1 1 13 13 THR HA H 1 4.4800 0.0050 . 1 . . . A 12 THR HA . 19901 1 99 . 1 1 13 13 THR HB H 1 4.2830 0.0050 . 1 . . . A 12 THR HB . 19901 1 100 . 1 1 13 13 THR CA C 13 58.8140 0.0050 . 1 . . . A 12 THR CA . 19901 1 101 . 1 1 13 13 THR CB C 13 66.7610 0.0050 . 1 . . . A 12 THR CB . 19901 1 102 . 1 1 13 13 THR N N 15 116.2470 0.0050 . 1 . . . A 12 THR N . 19901 1 103 . 1 1 14 14 THR H H 1 8.1600 0.0050 . 1 . . . A 13 THR H . 19901 1 104 . 1 1 14 14 THR HA H 1 4.2500 0.0050 . 1 . . . A 13 THR HA . 19901 1 105 . 1 1 14 14 THR CA C 13 59.3060 0.0050 . 1 . . . A 13 THR CA . 19901 1 106 . 1 1 14 14 THR N N 15 115.1830 0.0050 . 1 . . . A 13 THR N . 19901 1 107 . 1 1 15 15 LYS H H 1 8.1600 0.0050 . 1 . . . A 14 LYS H . 19901 1 108 . 1 1 15 15 LYS HA H 1 4.1730 0.0050 . 1 . . . A 14 LYS HA . 19901 1 109 . 1 1 15 15 LYS HB2 H 1 1.7470 0.0050 . 2 . . . A 14 LYS HB2 . 19901 1 110 . 1 1 15 15 LYS HB3 H 1 1.7470 0.0050 . 2 . . . A 14 LYS HB3 . 19901 1 111 . 1 1 15 15 LYS HD2 H 1 1.6120 0.0050 . 2 . . . A 14 LYS HD2 . 19901 1 112 . 1 1 15 15 LYS HD3 H 1 1.6120 0.0050 . 2 . . . A 14 LYS HD3 . 19901 1 113 . 1 1 15 15 LYS HE2 H 1 2.9200 0.0050 . 2 . . . A 14 LYS HE2 . 19901 1 114 . 1 1 15 15 LYS HE3 H 1 2.9200 0.0050 . 2 . . . A 14 LYS HE3 . 19901 1 115 . 1 1 15 15 LYS CA C 13 54.1010 0.0050 . 1 . . . A 14 LYS CA . 19901 1 116 . 1 1 15 15 LYS CB C 13 29.9270 0.0050 . 1 . . . A 14 LYS CB . 19901 1 117 . 1 1 15 15 LYS CD C 13 26.2460 0.0050 . 1 . . . A 14 LYS CD . 19901 1 118 . 1 1 15 15 LYS CE C 13 39.4420 0.0050 . 1 . . . A 14 LYS CE . 19901 1 119 . 1 1 15 15 LYS N N 15 120.2210 0.0050 . 1 . . . A 14 LYS N . 19901 1 120 . 1 1 16 16 ASP H H 1 8.3780 0.0050 . 1 . . . A 15 ASP H . 19901 1 121 . 1 1 16 16 ASP HA H 1 4.6570 0.0050 . 1 . . . A 15 ASP HA . 19901 1 122 . 1 1 16 16 ASP HB2 H 1 2.7360 0.0050 . 2 . . . A 15 ASP HB2 . 19901 1 123 . 1 1 16 16 ASP HB3 H 1 2.6190 0.0050 . 2 . . . A 15 ASP HB3 . 19901 1 124 . 1 1 16 16 ASP CA C 13 51.1890 0.0050 . 1 . . . A 15 ASP CA . 19901 1 125 . 1 1 16 16 ASP CB C 13 37.9200 0.0050 . 1 . . . A 15 ASP CB . 19901 1 126 . 1 1 16 16 ASP N N 15 123.7530 0.0050 . 1 . . . A 15 ASP N . 19901 1 127 . 1 1 17 17 LEU H H 1 7.9530 0.0050 . 1 . . . A 16 LEU H . 19901 1 128 . 1 1 17 17 LEU HA H 1 4.0310 0.0050 . 1 . . . A 16 LEU HA . 19901 1 129 . 1 1 17 17 LEU HB2 H 1 2.0040 0.0050 . 2 . . . A 16 LEU HB2 . 19901 1 130 . 1 1 17 17 LEU HB3 H 1 2.0040 0.0050 . 2 . . . A 16 LEU HB3 . 19901 1 131 . 1 1 17 17 LEU HD11 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD11 . 19901 1 132 . 1 1 17 17 LEU HD12 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD12 . 19901 1 133 . 1 1 17 17 LEU HD13 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD13 . 19901 1 134 . 1 1 17 17 LEU HD21 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD21 . 19901 1 135 . 1 1 17 17 LEU HD22 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD22 . 19901 1 136 . 1 1 17 17 LEU HD23 H 1 0.8570 0.0050 . 2 . . . A 16 LEU HD23 . 19901 1 137 . 1 1 17 17 LEU CA C 13 54.5350 0.0050 . 1 . . . A 16 LEU CA . 19901 1 138 . 1 1 17 17 LEU CB C 13 30.2720 0.0050 . 1 . . . A 16 LEU CB . 19901 1 139 . 1 1 17 17 LEU CD1 C 13 22.6920 0.0050 . 2 . . . A 16 LEU CD1 . 19901 1 140 . 1 1 17 17 LEU CD2 C 13 22.6920 0.0050 . 2 . . . A 16 LEU CD2 . 19901 1 141 . 1 1 17 17 LEU N N 15 118.7690 0.0050 . 1 . . . A 16 LEU N . 19901 1 142 . 1 1 18 18 LYS H H 1 8.0570 0.0050 . 1 . . . A 17 LYS H . 19901 1 143 . 1 1 18 18 LYS HA H 1 3.9570 0.0050 . 1 . . . A 17 LYS HA . 19901 1 144 . 1 1 18 18 LYS HB2 H 1 1.7960 0.0050 . 2 . . . A 17 LYS HB2 . 19901 1 145 . 1 1 18 18 LYS HB3 H 1 1.7960 0.0050 . 2 . . . A 17 LYS HB3 . 19901 1 146 . 1 1 18 18 LYS HG2 H 1 1.3570 0.0050 . 2 . . . A 17 LYS HG2 . 19901 1 147 . 1 1 18 18 LYS HG3 H 1 1.4620 0.0050 . 2 . . . A 17 LYS HG3 . 19901 1 148 . 1 1 18 18 LYS HD2 H 1 1.6450 0.0050 . 2 . . . A 17 LYS HD2 . 19901 1 149 . 1 1 18 18 LYS HD3 H 1 1.6450 0.0050 . 2 . . . A 17 LYS HD3 . 19901 1 150 . 1 1 18 18 LYS HE2 H 1 2.9420 0.0050 . 2 . . . A 17 LYS HE2 . 19901 1 151 . 1 1 18 18 LYS HE3 H 1 2.9420 0.0050 . 2 . . . A 17 LYS HE3 . 19901 1 152 . 1 1 18 18 LYS CA C 13 56.0120 0.0050 . 1 . . . A 17 LYS CA . 19901 1 153 . 1 1 18 18 LYS CB C 13 29.6380 0.0050 . 1 . . . A 17 LYS CB . 19901 1 154 . 1 1 18 18 LYS CG C 13 22.1760 0.0050 . 1 . . . A 17 LYS CG . 19901 1 155 . 1 1 18 18 LYS CD C 13 26.6280 0.0050 . 1 . . . A 17 LYS CD . 19901 1 156 . 1 1 18 18 LYS CE C 13 39.4420 0.0050 . 1 . . . A 17 LYS CE . 19901 1 157 . 1 1 18 18 LYS N N 15 121.0960 0.0050 . 1 . . . A 17 LYS N . 19901 1 158 . 1 1 19 19 GLU H H 1 7.8040 0.0050 . 1 . . . A 18 GLU H . 19901 1 159 . 1 1 19 19 GLU HA H 1 4.1370 0.0050 . 1 . . . A 18 GLU HA . 19901 1 160 . 1 1 19 19 GLU HB2 H 1 2.0340 0.0050 . 2 . . . A 18 GLU HB2 . 19901 1 161 . 1 1 19 19 GLU HB3 H 1 2.0340 0.0050 . 2 . . . A 18 GLU HB3 . 19901 1 162 . 1 1 19 19 GLU HG2 H 1 2.3260 0.0050 . 2 . . . A 18 GLU HG2 . 19901 1 163 . 1 1 19 19 GLU HG3 H 1 2.3260 0.0050 . 2 . . . A 18 GLU HG3 . 19901 1 164 . 1 1 19 19 GLU CA C 13 54.2930 0.0050 . 1 . . . A 18 GLU CA . 19901 1 165 . 1 1 19 19 GLU CB C 13 26.4550 0.0050 . 1 . . . A 18 GLU CB . 19901 1 166 . 1 1 19 19 GLU CG C 13 31.6770 0.0050 . 1 . . . A 18 GLU CG . 19901 1 167 . 1 1 19 19 GLU N N 15 118.5710 0.0050 . 1 . . . A 18 GLU N . 19901 1 168 . 1 1 20 20 LYS H H 1 7.9400 0.0050 . 1 . . . A 19 LYS H . 19901 1 169 . 1 1 20 20 LYS HA H 1 4.0970 0.0050 . 1 . . . A 19 LYS HA . 19901 1 170 . 1 1 20 20 LYS HB2 H 1 1.8250 0.0050 . 2 . . . A 19 LYS HB2 . 19901 1 171 . 1 1 20 20 LYS HB3 H 1 1.8250 0.0050 . 2 . . . A 19 LYS HB3 . 19901 1 172 . 1 1 20 20 LYS HD2 H 1 1.6120 0.0050 . 2 . . . A 19 LYS HD2 . 19901 1 173 . 1 1 20 20 LYS HD3 H 1 1.6120 0.0050 . 2 . . . A 19 LYS HD3 . 19901 1 174 . 1 1 20 20 LYS HE2 H 1 2.9310 0.0050 . 2 . . . A 19 LYS HE2 . 19901 1 175 . 1 1 20 20 LYS HE3 H 1 2.9310 0.0050 . 2 . . . A 19 LYS HE3 . 19901 1 176 . 1 1 20 20 LYS CA C 13 54.9340 0.0050 . 1 . . . A 19 LYS CA . 19901 1 177 . 1 1 20 20 LYS CB C 13 29.7100 0.0050 . 1 . . . A 19 LYS CB . 19901 1 178 . 1 1 20 20 LYS CD C 13 26.6280 0.0050 . 1 . . . A 19 LYS CD . 19901 1 179 . 1 1 20 20 LYS CE C 13 39.4420 0.0050 . 1 . . . A 19 LYS CE . 19901 1 180 . 1 1 20 20 LYS N N 15 120.0470 0.0050 . 1 . . . A 19 LYS N . 19901 1 181 . 1 1 21 21 LYS H H 1 7.9690 0.0050 . 1 . . . A 20 LYS H . 19901 1 182 . 1 1 21 21 LYS HA H 1 4.0080 0.0050 . 1 . . . A 20 LYS HA . 19901 1 183 . 1 1 21 21 LYS HB2 H 1 1.7130 0.0050 . 2 . . . A 20 LYS HB2 . 19901 1 184 . 1 1 21 21 LYS HB3 H 1 1.7130 0.0050 . 2 . . . A 20 LYS HB3 . 19901 1 185 . 1 1 21 21 LYS HG2 H 1 1.3720 0.0050 . 2 . . . A 20 LYS HG2 . 19901 1 186 . 1 1 21 21 LYS HG3 H 1 1.3720 0.0050 . 2 . . . A 20 LYS HG3 . 19901 1 187 . 1 1 21 21 LYS HD2 H 1 1.6300 0.0050 . 2 . . . A 20 LYS HD2 . 19901 1 188 . 1 1 21 21 LYS HD3 H 1 1.6300 0.0050 . 2 . . . A 20 LYS HD3 . 19901 1 189 . 1 1 21 21 LYS HE2 H 1 2.9130 0.0050 . 2 . . . A 20 LYS HE2 . 19901 1 190 . 1 1 21 21 LYS HE3 H 1 2.9130 0.0050 . 2 . . . A 20 LYS HE3 . 19901 1 191 . 1 1 21 21 LYS CA C 13 54.5800 0.0050 . 1 . . . A 20 LYS CA . 19901 1 192 . 1 1 21 21 LYS CB C 13 28.9280 0.0050 . 1 . . . A 20 LYS CB . 19901 1 193 . 1 1 21 21 LYS CG C 13 21.3660 0.0050 . 1 . . . A 20 LYS CG . 19901 1 194 . 1 1 21 21 LYS CD C 13 26.6280 0.0050 . 1 . . . A 20 LYS CD . 19901 1 195 . 1 1 21 21 LYS CE C 13 39.5050 0.0050 . 1 . . . A 20 LYS CE . 19901 1 196 . 1 1 21 21 LYS N N 15 119.3610 0.0050 . 1 . . . A 20 LYS N . 19901 1 197 . 1 1 22 22 GLU H H 1 8.1800 0.0050 . 1 . . . A 21 GLU H . 19901 1 198 . 1 1 22 22 GLU HA H 1 4.1410 0.0050 . 1 . . . A 21 GLU HA . 19901 1 199 . 1 1 22 22 GLU HB2 H 1 2.0340 0.0050 . 2 . . . A 21 GLU HB2 . 19901 1 200 . 1 1 22 22 GLU HB3 H 1 2.0340 0.0050 . 2 . . . A 21 GLU HB3 . 19901 1 201 . 1 1 22 22 GLU HG2 H 1 2.4120 0.0050 . 2 . . . A 21 GLU HG2 . 19901 1 202 . 1 1 22 22 GLU HG3 H 1 2.3960 0.0050 . 2 . . . A 21 GLU HG3 . 19901 1 203 . 1 1 22 22 GLU CA C 13 54.5800 0.0050 . 1 . . . A 21 GLU CA . 19901 1 204 . 1 1 22 22 GLU CB C 13 26.4550 0.0050 . 1 . . . A 21 GLU CB . 19901 1 205 . 1 1 22 22 GLU CG C 13 31.6770 0.0050 . 1 . . . A 21 GLU CG . 19901 1 206 . 1 1 22 22 GLU N N 15 121.2060 0.0050 . 1 . . . A 21 GLU N . 19901 1 207 . 1 1 23 23 VAL H H 1 7.8810 0.0050 . 1 . . . A 22 VAL H . 19901 1 208 . 1 1 23 23 VAL HA H 1 3.8590 0.0050 . 1 . . . A 22 VAL HA . 19901 1 209 . 1 1 23 23 VAL HB H 1 2.0840 0.0050 . 1 . . . A 22 VAL HB . 19901 1 210 . 1 1 23 23 VAL HG11 H 1 0.9410 0.0050 . 2 . . . A 22 VAL HG11 . 19901 1 211 . 1 1 23 23 VAL HG12 H 1 0.9410 0.0050 . 2 . . . A 22 VAL HG12 . 19901 1 212 . 1 1 23 23 VAL HG13 H 1 0.9410 0.0050 . 2 . . . A 22 VAL HG13 . 19901 1 213 . 1 1 23 23 VAL HG21 H 1 0.8770 0.0050 . 2 . . . A 22 VAL HG21 . 19901 1 214 . 1 1 23 23 VAL HG22 H 1 0.8770 0.0050 . 2 . . . A 22 VAL HG22 . 19901 1 215 . 1 1 23 23 VAL HG23 H 1 0.8770 0.0050 . 2 . . . A 22 VAL HG23 . 19901 1 216 . 1 1 23 23 VAL CA C 13 61.4230 0.0050 . 1 . . . A 22 VAL CA . 19901 1 217 . 1 1 23 23 VAL CB C 13 29.5470 0.0050 . 1 . . . A 22 VAL CB . 19901 1 218 . 1 1 23 23 VAL CG1 C 13 18.9150 0.0050 . 2 . . . A 22 VAL CG1 . 19901 1 219 . 1 1 23 23 VAL CG2 C 13 18.6170 0.0050 . 2 . . . A 22 VAL CG2 . 19901 1 220 . 1 1 23 23 VAL N N 15 119.2600 0.0050 . 1 . . . A 22 VAL N . 19901 1 221 . 1 1 24 24 VAL H H 1 7.8810 0.0050 . 1 . . . A 23 VAL H . 19901 1 222 . 1 1 24 24 VAL HA H 1 3.8590 0.0050 . 1 . . . A 23 VAL HA . 19901 1 223 . 1 1 24 24 VAL HB H 1 2.0840 0.0050 . 1 . . . A 23 VAL HB . 19901 1 224 . 1 1 24 24 VAL HG11 H 1 0.9410 0.0050 . 2 . . . A 23 VAL HG11 . 19901 1 225 . 1 1 24 24 VAL HG12 H 1 0.9410 0.0050 . 2 . . . A 23 VAL HG12 . 19901 1 226 . 1 1 24 24 VAL HG13 H 1 0.9410 0.0050 . 2 . . . A 23 VAL HG13 . 19901 1 227 . 1 1 24 24 VAL HG21 H 1 0.8770 0.0050 . 2 . . . A 23 VAL HG21 . 19901 1 228 . 1 1 24 24 VAL HG22 H 1 0.8770 0.0050 . 2 . . . A 23 VAL HG22 . 19901 1 229 . 1 1 24 24 VAL HG23 H 1 0.8770 0.0050 . 2 . . . A 23 VAL HG23 . 19901 1 230 . 1 1 24 24 VAL CA C 13 61.4230 0.0050 . 1 . . . A 23 VAL CA . 19901 1 231 . 1 1 24 24 VAL CB C 13 29.5470 0.0050 . 1 . . . A 23 VAL CB . 19901 1 232 . 1 1 24 24 VAL CG1 C 13 18.9150 0.0050 . 2 . . . A 23 VAL CG1 . 19901 1 233 . 1 1 24 24 VAL CG2 C 13 18.6170 0.0050 . 2 . . . A 23 VAL CG2 . 19901 1 234 . 1 1 24 24 VAL N N 15 120.3820 0.0050 . 1 . . . A 23 VAL N . 19901 1 235 . 1 1 25 25 GLU H H 1 8.0290 0.0050 . 1 . . . A 24 GLU H . 19901 1 236 . 1 1 25 25 GLU HA H 1 4.2100 0.0050 . 1 . . . A 24 GLU HA . 19901 1 237 . 1 1 25 25 GLU HB2 H 1 2.0340 0.0050 . 2 . . . A 24 GLU HB2 . 19901 1 238 . 1 1 25 25 GLU HB3 H 1 2.0340 0.0050 . 2 . . . A 24 GLU HB3 . 19901 1 239 . 1 1 25 25 GLU HG2 H 1 2.4120 0.0050 . 2 . . . A 24 GLU HG2 . 19901 1 240 . 1 1 25 25 GLU HG3 H 1 2.3960 0.0050 . 2 . . . A 24 GLU HG3 . 19901 1 241 . 1 1 25 25 GLU CA C 13 53.4530 0.0050 . 1 . . . A 24 GLU CA . 19901 1 242 . 1 1 25 25 GLU CB C 13 26.4550 0.0050 . 1 . . . A 24 GLU CB . 19901 1 243 . 1 1 25 25 GLU CG C 13 31.6770 0.0050 . 1 . . . A 24 GLU CG . 19901 1 244 . 1 1 25 25 GLU N N 15 118.2080 0.0050 . 1 . . . A 24 GLU N . 19901 1 245 . 1 1 26 26 GLU H H 1 8.0290 0.0050 . 1 . . . A 25 GLU H . 19901 1 246 . 1 1 26 26 GLU HA H 1 4.2740 0.0050 . 1 . . . A 25 GLU HA . 19901 1 247 . 1 1 26 26 GLU HB2 H 1 2.0850 0.0050 . 2 . . . A 25 GLU HB2 . 19901 1 248 . 1 1 26 26 GLU HB3 H 1 1.9100 0.0050 . 2 . . . A 25 GLU HB3 . 19901 1 249 . 1 1 26 26 GLU HG2 H 1 2.3660 0.0050 . 2 . . . A 25 GLU HG2 . 19901 1 250 . 1 1 26 26 GLU HG3 H 1 2.3660 0.0050 . 2 . . . A 25 GLU HG3 . 19901 1 251 . 1 1 26 26 GLU CA C 13 53.4070 0.0050 . 1 . . . A 25 GLU CA . 19901 1 252 . 1 1 26 26 GLU CB C 13 26.4550 0.0050 . 1 . . . A 25 GLU CB . 19901 1 253 . 1 1 26 26 GLU CG C 13 31.6770 0.0050 . 1 . . . A 25 GLU CG . 19901 1 254 . 1 1 26 26 GLU N N 15 121.9790 0.0050 . 1 . . . A 25 GLU N . 19901 1 255 . 1 1 27 27 ALA H H 1 7.9980 0.0050 . 1 . . . A 26 ALA H . 19901 1 256 . 1 1 27 27 ALA HA H 1 4.2400 0.0050 . 1 . . . A 26 ALA HA . 19901 1 257 . 1 1 27 27 ALA HB1 H 1 1.3070 0.0050 . 1 . . . A 26 ALA HB1 . 19901 1 258 . 1 1 27 27 ALA HB2 H 1 1.3070 0.0050 . 1 . . . A 26 ALA HB2 . 19901 1 259 . 1 1 27 27 ALA HB3 H 1 1.3070 0.0050 . 1 . . . A 26 ALA HB3 . 19901 1 260 . 1 1 27 27 ALA CA C 13 49.8750 0.0050 . 1 . . . A 26 ALA CA . 19901 1 261 . 1 1 27 27 ALA CB C 13 16.4910 0.0050 . 1 . . . A 26 ALA CB . 19901 1 262 . 1 1 27 27 ALA N N 15 123.8230 0.0050 . 1 . . . A 26 ALA N . 19901 1 263 . 1 1 28 28 GLU H H 1 8.0180 0.0050 . 1 . . . A 27 GLU H . 19901 1 264 . 1 1 28 28 GLU HA H 1 4.2530 0.0050 . 1 . . . A 27 GLU HA . 19901 1 265 . 1 1 28 28 GLU HB2 H 1 2.0850 0.0050 . 2 . . . A 27 GLU HB2 . 19901 1 266 . 1 1 28 28 GLU HB3 H 1 1.9100 0.0050 . 2 . . . A 27 GLU HB3 . 19901 1 267 . 1 1 28 28 GLU HG2 H 1 2.3670 0.0050 . 2 . . . A 27 GLU HG2 . 19901 1 268 . 1 1 28 28 GLU CA C 13 53.3510 0.0050 . 1 . . . A 27 GLU CA . 19901 1 269 . 1 1 28 28 GLU CB C 13 26.4550 0.0050 . 1 . . . A 27 GLU CB . 19901 1 270 . 1 1 28 28 GLU CG C 13 31.6770 0.0050 . 1 . . . A 27 GLU CG . 19901 1 271 . 1 1 28 28 GLU N N 15 118.6270 0.0050 . 1 . . . A 27 GLU N . 19901 1 272 . 1 1 29 29 ASN H H 1 7.8690 0.0050 . 1 . . . A 28 ASN H . 19901 1 273 . 1 1 29 29 ASN HA H 1 4.4390 0.0050 . 1 . . . A 28 ASN HA . 19901 1 274 . 1 1 29 29 ASN HB2 H 1 2.7020 0.0050 . 2 . . . A 28 ASN HB2 . 19901 1 275 . 1 1 29 29 ASN HB3 H 1 2.6170 0.0050 . 2 . . . A 28 ASN HB3 . 19901 1 276 . 1 1 29 29 ASN HD21 H 1 7.4550 0.0050 . 2 . . . A 28 ASN HD21 . 19901 1 277 . 1 1 29 29 ASN HD22 H 1 6.7760 0.0050 . 2 . . . A 28 ASN HD22 . 19901 1 278 . 1 1 29 29 ASN CA C 13 51.8790 0.0050 . 1 . . . A 28 ASN CA . 19901 1 279 . 1 1 29 29 ASN CB C 13 37.8560 0.0050 . 1 . . . A 28 ASN CB . 19901 1 280 . 1 1 29 29 ASN N N 15 124.1490 0.0050 . 1 . . . A 28 ASN N . 19901 1 281 . 1 1 29 29 ASN ND2 N 15 112.8590 0.0050 . 1 . . . A 28 ASN ND2 . 19901 1 stop_ save_