################################### # 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 25691 _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 2 '3D HNCA' . . . 25691 1 3 '3D HNCO' . . . 25691 1 4 '3D H(CCO)NH' . . . 25691 1 7 '3D HNCACB' . . . 25691 1 8 '3D 1H-15N TOCSY' . . . 25691 1 11 '3D HCCH-TOCSY' . . . 25691 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 GLN H H 1 7.9120 . . 1 . . . A 1 GLN H . 25691 1 2 . 1 1 1 1 GLN N N 15 125.0520 . . 1 . . . A 1 GLN N . 25691 1 3 . 1 1 2 2 GLY H H 1 8.5580 . . 1 . . . A 2 GLY HN . 25691 1 4 . 1 1 2 2 GLY HA2 H 1 4.0030 . . 2 . . . A 2 GLY HA2 . 25691 1 5 . 1 1 2 2 GLY HA3 H 1 4.0030 . . 2 . . . A 2 GLY HA3 . 25691 1 6 . 1 1 2 2 GLY N N 15 109.2550 . . 1 . . . A 2 GLY N . 25691 1 7 . 1 1 3 3 GLY H H 1 8.4260 . . 1 . . . A 3 GLY HN . 25691 1 8 . 1 1 3 3 GLY HA2 H 1 3.9700 . . 2 . . . A 3 GLY HA2 . 25691 1 9 . 1 1 3 3 GLY HA3 H 1 3.9700 . . 2 . . . A 3 GLY HA3 . 25691 1 10 . 1 1 3 3 GLY N N 15 108.7600 . . 1 . . . A 3 GLY N . 25691 1 11 . 1 1 4 4 GLN H H 1 8.2470 . . 1 . . . A 4 GLN HN . 25691 1 12 . 1 1 4 4 GLN HA H 1 4.3960 . . 1 . . . A 4 GLN HA . 25691 1 13 . 1 1 4 4 GLN HB2 H 1 2.1060 . . 2 . . . A 4 GLN HB2 . 25691 1 14 . 1 1 4 4 GLN HB3 H 1 1.9660 . . 2 . . . A 4 GLN HB3 . 25691 1 15 . 1 1 4 4 GLN HG2 H 1 2.3450 . . 2 . . . A 4 GLN HG2 . 25691 1 16 . 1 1 4 4 GLN HG3 H 1 2.3450 . . 2 . . . A 4 GLN HG3 . 25691 1 17 . 1 1 4 4 GLN N N 15 119.4810 . . 1 . . . A 4 GLN N . 25691 1 18 . 1 1 5 5 VAL H H 1 8.4020 . . 1 . . . A 5 VAL HN . 25691 1 19 . 1 1 5 5 VAL HA H 1 4.1250 . . 1 . . . A 5 VAL HA . 25691 1 20 . 1 1 5 5 VAL HB H 1 2.0180 . . 1 . . . A 5 VAL HB . 25691 1 21 . 1 1 5 5 VAL HG21 H 1 0.9580 . . 2 . . . A 5 VAL HG21 . 25691 1 22 . 1 1 5 5 VAL HG22 H 1 0.9580 . . 2 . . . A 5 VAL HG22 . 25691 1 23 . 1 1 5 5 VAL HG23 H 1 0.9580 . . 2 . . . A 5 VAL HG23 . 25691 1 24 . 1 1 5 5 VAL N N 15 121.6150 . . 1 . . . A 5 VAL N . 25691 1 25 . 1 1 6 6 ASP H H 1 8.6940 . . 1 . . . A 6 ASP HN . 25691 1 26 . 1 1 6 6 ASP HB2 H 1 2.8640 . . 2 . . . A 6 ASP HB2 . 25691 1 27 . 1 1 6 6 ASP HB3 H 1 2.5660 . . 2 . . . A 6 ASP HB3 . 25691 1 28 . 1 1 6 6 ASP N N 15 125.3720 . . 1 . . . A 6 ASP N . 25691 1 29 . 1 1 7 7 CYS H H 1 8.7660 . . 1 . . . A 7 CYS HN . 25691 1 30 . 1 1 7 7 CYS HA H 1 5.0260 . . 1 . . . A 7 CYS HA . 25691 1 31 . 1 1 7 7 CYS HB2 H 1 3.3310 . . 2 . . . A 7 CYS HB2 . 25691 1 32 . 1 1 7 7 CYS HB3 H 1 2.6800 . . 2 . . . A 7 CYS HB3 . 25691 1 33 . 1 1 7 7 CYS N N 15 123.7280 . . 1 . . . A 7 CYS N . 25691 1 34 . 1 1 8 8 GLY H H 1 8.7600 . . 1 . . . A 8 GLY HN . 25691 1 35 . 1 1 8 8 GLY HA2 H 1 3.9360 . . 2 . . . A 8 GLY HA2 . 25691 1 36 . 1 1 8 8 GLY HA3 H 1 3.6820 . . 2 . . . A 8 GLY HA3 . 25691 1 37 . 1 1 8 8 GLY N N 15 111.7170 . . 1 . . . A 8 GLY N . 25691 1 38 . 1 1 9 9 GLU H H 1 8.8560 . . 1 . . . A 9 GLU HN . 25691 1 39 . 1 1 9 9 GLU HA H 1 4.0410 . . 1 . . . A 9 GLU HA . 25691 1 40 . 1 1 9 9 GLU HB2 H 1 1.4240 . . 2 . . . A 9 GLU HB2 . 25691 1 41 . 1 1 9 9 GLU HB3 H 1 1.4240 . . 2 . . . A 9 GLU HB3 . 25691 1 42 . 1 1 9 9 GLU HG2 H 1 1.4240 . . 2 . . . A 9 GLU HG2 . 25691 1 43 . 1 1 9 9 GLU N N 15 119.5020 . . 1 . . . A 9 GLU N . 25691 1 44 . 1 1 10 10 PHE H H 1 7.5950 . . 1 . . . A 10 PHE HN . 25691 1 45 . 1 1 10 10 PHE HA H 1 4.7820 . . 1 . . . A 10 PHE HA . 25691 1 46 . 1 1 10 10 PHE HB2 H 1 3.4510 . . 2 . . . A 10 PHE HB2 . 25691 1 47 . 1 1 10 10 PHE HB3 H 1 2.4920 . . 2 . . . A 10 PHE HB3 . 25691 1 48 . 1 1 10 10 PHE N N 15 116.5130 . . 1 . . . A 10 PHE N . 25691 1 49 . 1 1 11 11 GLN H H 1 7.4670 . . 1 . . . A 11 GLN HN . 25691 1 50 . 1 1 11 11 GLN HA H 1 3.9630 . . 1 . . . A 11 GLN HA . 25691 1 51 . 1 1 11 11 GLN HB2 H 1 2.0190 . . 2 . . . A 11 GLN HB2 . 25691 1 52 . 1 1 11 11 GLN HB3 H 1 2.0190 . . 2 . . . A 11 GLN HB3 . 25691 1 53 . 1 1 11 11 GLN HG2 H 1 2.3100 . . 2 . . . A 11 GLN HG2 . 25691 1 54 . 1 1 11 11 GLN HG3 H 1 2.3100 . . 2 . . . A 11 GLN HG3 . 25691 1 55 . 1 1 11 11 GLN N N 15 118.0420 . . 1 . . . A 11 GLN N . 25691 1 56 . 1 1 12 12 ASP H H 1 7.9500 . . 1 . . . A 12 ASP HN . 25691 1 57 . 1 1 12 12 ASP HA H 1 4.5030 . . 1 . . . A 12 ASP HA . 25691 1 58 . 1 1 12 12 ASP HB2 H 1 2.5610 . . 2 . . . A 12 ASP HB2 . 25691 1 59 . 1 1 12 12 ASP HB3 H 1 2.6920 . . 2 . . . A 12 ASP HB3 . 25691 1 60 . 1 1 12 12 ASP N N 15 120.3130 . . 1 . . . A 12 ASP N . 25691 1 61 . 1 1 13 13 THR H H 1 8.2390 . . 1 . . . A 13 THR HN . 25691 1 62 . 1 1 13 13 THR HA H 1 4.0900 . . 1 . . . A 13 THR HA . 25691 1 63 . 1 1 13 13 THR HB H 1 4.2800 . . 1 . . . A 13 THR HB . 25691 1 64 . 1 1 13 13 THR HG21 H 1 1.2810 . . 1 . . . A 13 THR HG21 . 25691 1 65 . 1 1 13 13 THR HG22 H 1 1.2810 . . 1 . . . A 13 THR HG22 . 25691 1 66 . 1 1 13 13 THR HG23 H 1 1.2810 . . 1 . . . A 13 THR HG23 . 25691 1 67 . 1 1 13 13 THR N N 15 118.0130 . . 1 . . . A 13 THR N . 25691 1 68 . 1 1 14 14 LYS H H 1 8.4530 . . 1 . . . A 14 LYS HN . 25691 1 69 . 1 1 14 14 LYS HA H 1 4.1610 . . 1 . . . A 14 LYS HA . 25691 1 70 . 1 1 14 14 LYS HB2 H 1 1.7730 . . 2 . . . A 14 LYS HB2 . 25691 1 71 . 1 1 14 14 LYS HB3 H 1 1.7730 . . 2 . . . A 14 LYS HB3 . 25691 1 72 . 1 1 14 14 LYS HG2 H 1 1.3900 . . 2 . . . A 14 LYS HG2 . 25691 1 73 . 1 1 14 14 LYS N N 15 119.9420 . . 1 . . . A 14 LYS N . 25691 1 74 . 1 1 15 15 VAL H H 1 7.2890 . . 1 . . . A 15 VAL HN . 25691 1 75 . 1 1 15 15 VAL HA H 1 3.8880 . . 1 . . . A 15 VAL HA . 25691 1 76 . 1 1 15 15 VAL HB H 1 2.0090 . . 1 . . . A 15 VAL HB . 25691 1 77 . 1 1 15 15 VAL HG21 H 1 0.9750 . . 2 . . . A 15 VAL HG21 . 25691 1 78 . 1 1 15 15 VAL HG22 H 1 0.9750 . . 2 . . . A 15 VAL HG22 . 25691 1 79 . 1 1 15 15 VAL HG23 H 1 0.9750 . . 2 . . . A 15 VAL HG23 . 25691 1 80 . 1 1 15 15 VAL N N 15 120.2120 . . 1 . . . A 15 VAL N . 25691 1 81 . 1 1 16 16 TYR H H 1 8.4150 . . 1 . . . A 16 TYR HN . 25691 1 82 . 1 1 16 16 TYR HA H 1 4.6830 . . 1 . . . A 16 TYR HA . 25691 1 83 . 1 1 16 16 TYR HB2 H 1 3.0240 . . 2 . . . A 16 TYR HB2 . 25691 1 84 . 1 1 16 16 TYR HB3 H 1 2.8410 . . 2 . . . A 16 TYR HB3 . 25691 1 85 . 1 1 16 16 TYR N N 15 126.8870 . . 1 . . . A 16 TYR N . 25691 1 86 . 1 1 17 17 CYS H H 1 8.6710 . . 1 . . . A 17 CYS HN . 25691 1 87 . 1 1 17 17 CYS HA H 1 4.9480 . . 1 . . . A 17 CYS HA . 25691 1 88 . 1 1 17 17 CYS HB2 H 1 3.2920 . . 2 . . . A 17 CYS HB2 . 25691 1 89 . 1 1 17 17 CYS HB3 H 1 2.6910 . . 2 . . . A 17 CYS HB3 . 25691 1 90 . 1 1 17 17 CYS N N 15 120.4740 . . 1 . . . A 17 CYS N . 25691 1 91 . 1 1 18 18 THR H H 1 8.3770 . . 1 . . . A 18 THR HN . 25691 1 92 . 1 1 18 18 THR HA H 1 4.6560 . . 1 . . . A 18 THR HA . 25691 1 93 . 1 1 18 18 THR HB H 1 4.5190 . . 1 . . . A 18 THR HB . 25691 1 94 . 1 1 18 18 THR HG21 H 1 1.3530 . . 1 . . . A 18 THR HG21 . 25691 1 95 . 1 1 18 18 THR HG22 H 1 1.3530 . . 1 . . . A 18 THR HG22 . 25691 1 96 . 1 1 18 18 THR HG23 H 1 1.3530 . . 1 . . . A 18 THR HG23 . 25691 1 97 . 1 1 18 18 THR N N 15 113.7660 . . 1 . . . A 18 THR N . 25691 1 98 . 1 1 19 19 ARG H H 1 8.3340 . . 1 . . . A 19 ARG HN . 25691 1 99 . 1 1 19 19 ARG HA H 1 4.3140 . . 1 . . . A 19 ARG HA . 25691 1 100 . 1 1 19 19 ARG HB2 H 1 2.0560 . . 2 . . . A 19 ARG HB2 . 25691 1 101 . 1 1 19 19 ARG HG2 H 1 1.6350 . . 2 . . . A 19 ARG HG2 . 25691 1 102 . 1 1 19 19 ARG HG3 H 1 1.6350 . . 2 . . . A 19 ARG HG3 . 25691 1 103 . 1 1 19 19 ARG HD2 H 1 3.1800 . . 2 . . . A 19 ARG HD2 . 25691 1 104 . 1 1 19 19 ARG HD3 H 1 3.1800 . . 2 . . . A 19 ARG HD3 . 25691 1 105 . 1 1 19 19 ARG N N 15 116.6210 . . 1 . . . A 19 ARG N . 25691 1 106 . 1 1 20 20 GLU H H 1 8.1850 . . 1 . . . A 20 GLU HN . 25691 1 107 . 1 1 20 20 GLU HA H 1 4.1110 . . 1 . . . A 20 GLU HA . 25691 1 108 . 1 1 20 20 GLU HB2 H 1 1.9900 . . 2 . . . A 20 GLU HB2 . 25691 1 109 . 1 1 20 20 GLU HB3 H 1 1.9900 . . 2 . . . A 20 GLU HB3 . 25691 1 110 . 1 1 20 20 GLU HG2 H 1 2.2990 . . 2 . . . A 20 GLU HG2 . 25691 1 111 . 1 1 20 20 GLU N N 15 121.8870 . . 1 . . . A 20 GLU N . 25691 1 112 . 1 1 21 21 SER H H 1 8.8590 . . 1 . . . A 21 SER HN . 25691 1 113 . 1 1 21 21 SER HA H 1 3.8580 . . 1 . . . A 21 SER HA . 25691 1 114 . 1 1 21 21 SER HB2 H 1 3.7360 . . 2 . . . A 21 SER HB2 . 25691 1 115 . 1 1 21 21 SER HB3 H 1 3.7360 . . 2 . . . A 21 SER HB3 . 25691 1 116 . 1 1 21 21 SER N N 15 118.5960 . . 1 . . . A 21 SER N . 25691 1 117 . 1 1 22 22 ASN H H 1 9.0450 . . 1 . . . A 22 ASN HN . 25691 1 118 . 1 1 22 22 ASN HA H 1 5.0190 . . 1 . . . A 22 ASN HA . 25691 1 119 . 1 1 22 22 ASN HB2 H 1 2.9230 . . 2 . . . A 22 ASN HB2 . 25691 1 120 . 1 1 22 22 ASN HB3 H 1 2.9230 . . 2 . . . A 22 ASN HB3 . 25691 1 121 . 1 1 22 22 ASN N N 15 122.8070 . . 1 . . . A 22 ASN N . 25691 1 122 . 1 1 24 24 HIS H H 1 9.0470 . . 1 . . . A 24 HIS HN . 25691 1 123 . 1 1 24 24 HIS HA H 1 4.1290 . . 1 . . . A 24 HIS HA . 25691 1 124 . 1 1 24 24 HIS HB2 H 1 2.3200 . . 2 . . . A 24 HIS HB2 . 25691 1 125 . 1 1 24 24 HIS HB3 H 1 2.0540 . . 2 . . . A 24 HIS HB3 . 25691 1 126 . 1 1 24 24 HIS N N 15 121.4610 . . 1 . . . A 24 HIS N . 25691 1 127 . 1 1 25 25 CYS H H 1 7.8740 . . 1 . . . A 25 CYS HN . 25691 1 128 . 1 1 25 25 CYS HA H 1 5.0960 . . 1 . . . A 25 CYS HA . 25691 1 129 . 1 1 25 25 CYS HB2 H 1 2.4660 . . 2 . . . A 25 CYS HB2 . 25691 1 130 . 1 1 25 25 CYS HB3 H 1 1.7830 . . 2 . . . A 25 CYS HB3 . 25691 1 131 . 1 1 25 25 CYS N N 15 122.3060 . . 1 . . . A 25 CYS N . 25691 1 132 . 1 1 26 26 GLY H H 1 9.4680 . . 1 . . . A 26 GLY HN . 25691 1 133 . 1 1 26 26 GLY HA2 H 1 4.4570 . . 2 . . . A 26 GLY HA2 . 25691 1 134 . 1 1 26 26 GLY HA3 H 1 4.4570 . . 2 . . . A 26 GLY HA3 . 25691 1 135 . 1 1 26 26 GLY N N 15 116.5610 . . 1 . . . A 26 GLY N . 25691 1 136 . 1 1 27 27 SER H H 1 9.4550 . . 1 . . . A 27 SER HN . 25691 1 137 . 1 1 27 27 SER HA H 1 3.9990 . . 1 . . . A 27 SER HA . 25691 1 138 . 1 1 27 27 SER N N 15 116.7050 . . 1 . . . A 27 SER N . 25691 1 139 . 1 1 28 28 ASP H H 1 8.8320 . . 1 . . . A 28 ASP HN . 25691 1 140 . 1 1 28 28 ASP HA H 1 4.4770 . . 1 . . . A 28 ASP HA . 25691 1 141 . 1 1 28 28 ASP HB2 H 1 3.0090 . . 2 . . . A 28 ASP HB2 . 25691 1 142 . 1 1 28 28 ASP HB3 H 1 2.6470 . . 2 . . . A 28 ASP HB3 . 25691 1 143 . 1 1 28 28 ASP N N 15 121.1840 . . 1 . . . A 28 ASP N . 25691 1 144 . 1 1 29 29 GLY H H 1 8.5510 . . 1 . . . A 29 GLY HN . 25691 1 145 . 1 1 29 29 GLY HA2 H 1 4.0750 . . 2 . . . A 29 GLY HA2 . 25691 1 146 . 1 1 29 29 GLY HA3 H 1 3.7370 . . 2 . . . A 29 GLY HA3 . 25691 1 147 . 1 1 29 29 GLY N N 15 109.7170 . . 1 . . . A 29 GLY N . 25691 1 148 . 1 1 30 30 GLN H H 1 7.7030 . . 1 . . . A 30 GLN HN . 25691 1 149 . 1 1 30 30 GLN HA H 1 4.2940 . . 1 . . . A 30 GLN HA . 25691 1 150 . 1 1 30 30 GLN HB2 H 1 1.7520 . . 2 . . . A 30 GLN HB2 . 25691 1 151 . 1 1 30 30 GLN HB3 H 1 1.5860 . . 2 . . . A 30 GLN HB3 . 25691 1 152 . 1 1 30 30 GLN HG2 H 1 1.9300 . . 2 . . . A 30 GLN HG2 . 25691 1 153 . 1 1 30 30 GLN HG3 H 1 1.9300 . . 2 . . . A 30 GLN HG3 . 25691 1 154 . 1 1 30 30 GLN N N 15 119.9190 . . 1 . . . A 30 GLN N . 25691 1 155 . 1 1 31 31 THR H H 1 8.3730 . . 1 . . . A 31 THR HN . 25691 1 156 . 1 1 31 31 THR HA H 1 4.6120 . . 1 . . . A 31 THR HA . 25691 1 157 . 1 1 31 31 THR HB H 1 3.9470 . . 1 . . . A 31 THR HB . 25691 1 158 . 1 1 31 31 THR HG21 H 1 1.0610 . . 1 . . . A 31 THR HG21 . 25691 1 159 . 1 1 31 31 THR HG22 H 1 1.0610 . . 1 . . . A 31 THR HG22 . 25691 1 160 . 1 1 31 31 THR HG23 H 1 1.0610 . . 1 . . . A 31 THR HG23 . 25691 1 161 . 1 1 31 31 THR N N 15 120.8520 . . 1 . . . A 31 THR N . 25691 1 162 . 1 1 32 32 TYR H H 1 9.4680 . . 1 . . . A 32 TYR HN . 25691 1 163 . 1 1 32 32 TYR HA H 1 4.4850 . . 1 . . . A 32 TYR HA . 25691 1 164 . 1 1 32 32 TYR HB2 H 1 2.8880 . . 2 . . . A 32 TYR HB2 . 25691 1 165 . 1 1 32 32 TYR HB3 H 1 2.7080 . . 2 . . . A 32 TYR HB3 . 25691 1 166 . 1 1 32 32 TYR N N 15 129.1070 . . 1 . . . A 32 TYR N . 25691 1 167 . 1 1 33 33 GLY H H 1 9.1920 . . 1 . . . A 33 GLY HN . 25691 1 168 . 1 1 33 33 GLY HA2 H 1 3.9240 . . 2 . . . A 33 GLY HA2 . 25691 1 169 . 1 1 33 33 GLY HA3 H 1 3.6610 . . 2 . . . A 33 GLY HA3 . 25691 1 170 . 1 1 33 33 GLY N N 15 109.0970 . . 1 . . . A 33 GLY N . 25691 1 171 . 1 1 34 34 ASN H H 1 7.3450 . . 1 . . . A 34 ASN HN . 25691 1 172 . 1 1 34 34 ASN HA H 1 5.0640 . . 1 . . . A 34 ASN HA . 25691 1 173 . 1 1 34 34 ASN HB2 H 1 3.0420 . . 2 . . . A 34 ASN HB2 . 25691 1 174 . 1 1 34 34 ASN HB3 H 1 3.5100 . . 2 . . . A 34 ASN HB3 . 25691 1 175 . 1 1 34 34 ASN N N 15 109.9420 . . 1 . . . A 34 ASN N . 25691 1 176 . 1 1 35 35 LYS H H 1 8.7360 . . 1 . . . A 35 LYS HN . 25691 1 177 . 1 1 35 35 LYS HA H 1 3.0290 . . 1 . . . A 35 LYS HA . 25691 1 178 . 1 1 35 35 LYS HB2 H 1 1.7220 . . 2 . . . A 35 LYS HB2 . 25691 1 179 . 1 1 35 35 LYS HB3 H 1 1.7220 . . 2 . . . A 35 LYS HB3 . 25691 1 180 . 1 1 35 35 LYS N N 15 119.1280 . . 1 . . . A 35 LYS N . 25691 1 181 . 1 1 36 36 CYS H H 1 7.9580 . . 1 . . . A 36 CYS HN . 25691 1 182 . 1 1 36 36 CYS HA H 1 2.5690 . . 1 . . . A 36 CYS HA . 25691 1 183 . 1 1 36 36 CYS HB2 H 1 2.1380 . . 2 . . . A 36 CYS HB2 . 25691 1 184 . 1 1 36 36 CYS HB3 H 1 2.7980 . . 2 . . . A 36 CYS HB3 . 25691 1 185 . 1 1 36 36 CYS N N 15 119.7990 . . 1 . . . A 36 CYS N . 25691 1 186 . 1 1 37 37 ALA H H 1 8.4820 . . 1 . . . A 37 ALA HN . 25691 1 187 . 1 1 37 37 ALA HA H 1 3.8790 . . 1 . . . A 37 ALA HA . 25691 1 188 . 1 1 37 37 ALA HB1 H 1 1.5260 . . 1 . . . A 37 ALA HB1 . 25691 1 189 . 1 1 37 37 ALA HB2 H 1 1.5260 . . 1 . . . A 37 ALA HB2 . 25691 1 190 . 1 1 37 37 ALA HB3 H 1 1.5260 . . 1 . . . A 37 ALA HB3 . 25691 1 191 . 1 1 37 37 ALA N N 15 122.3560 . . 1 . . . A 37 ALA N . 25691 1 192 . 1 1 38 38 PHE H H 1 7.9990 . . 1 . . . A 38 PHE HN . 25691 1 193 . 1 1 38 38 PHE HA H 1 3.5880 . . 1 . . . A 38 PHE HA . 25691 1 194 . 1 1 38 38 PHE HB2 H 1 2.7230 . . 2 . . . A 38 PHE HB2 . 25691 1 195 . 1 1 38 38 PHE HB3 H 1 2.7230 . . 2 . . . A 38 PHE HB3 . 25691 1 196 . 1 1 38 38 PHE N N 15 119.3150 . . 1 . . . A 38 PHE N . 25691 1 197 . 1 1 39 39 CYS H H 1 8.8070 . . 1 . . . A 39 CYS HN . 25691 1 198 . 1 1 39 39 CYS HA H 1 3.9860 . . 1 . . . A 39 CYS HA . 25691 1 199 . 1 1 39 39 CYS HB2 H 1 2.8770 . . 2 . . . A 39 CYS HB2 . 25691 1 200 . 1 1 39 39 CYS HB3 H 1 2.6990 . . 2 . . . A 39 CYS HB3 . 25691 1 201 . 1 1 39 39 CYS N N 15 117.5110 . . 1 . . . A 39 CYS N . 25691 1 202 . 1 1 40 40 LYS H H 1 8.5270 . . 1 . . . A 40 LYS HN . 25691 1 203 . 1 1 40 40 LYS HA H 1 3.8540 . . 1 . . . A 40 LYS HA . 25691 1 204 . 1 1 40 40 LYS HB2 H 1 1.9110 . . 2 . . . A 40 LYS HB2 . 25691 1 205 . 1 1 40 40 LYS HB3 H 1 1.9110 . . 2 . . . A 40 LYS HB3 . 25691 1 206 . 1 1 40 40 LYS HG2 H 1 1.5680 . . 2 . . . A 40 LYS HG2 . 25691 1 207 . 1 1 40 40 LYS HD2 H 1 1.7160 . . 2 . . . A 40 LYS HD2 . 25691 1 208 . 1 1 40 40 LYS HD3 H 1 1.7160 . . 2 . . . A 40 LYS HD3 . 25691 1 209 . 1 1 40 40 LYS N N 15 119.4650 . . 1 . . . A 40 LYS N . 25691 1 210 . 1 1 41 41 ALA H H 1 7.3330 . . 1 . . . A 41 ALA HN . 25691 1 211 . 1 1 41 41 ALA HA H 1 4.0520 . . 1 . . . A 41 ALA HA . 25691 1 212 . 1 1 41 41 ALA HB1 H 1 1.1580 . . 1 . . . A 41 ALA HB1 . 25691 1 213 . 1 1 41 41 ALA HB2 H 1 1.1580 . . 1 . . . A 41 ALA HB2 . 25691 1 214 . 1 1 41 41 ALA HB3 H 1 1.1580 . . 1 . . . A 41 ALA HB3 . 25691 1 215 . 1 1 41 41 ALA N N 15 123.0830 . . 1 . . . A 41 ALA N . 25691 1 216 . 1 1 42 42 ILE H H 1 7.9810 . . 1 . . . A 42 ILE HN . 25691 1 217 . 1 1 42 42 ILE HA H 1 3.2100 . . 1 . . . A 42 ILE HA . 25691 1 218 . 1 1 42 42 ILE HB H 1 1.7580 . . 1 . . . A 42 ILE HB . 25691 1 219 . 1 1 42 42 ILE HG12 H 1 0.5000 . . 2 . . . A 42 ILE HG12 . 25691 1 220 . 1 1 42 42 ILE HG21 H 1 0.6380 . . 1 . . . A 42 ILE HG21 . 25691 1 221 . 1 1 42 42 ILE HG22 H 1 0.8010 . . 2 . . . A 42 ILE HG22 . 25691 1 222 . 1 1 42 42 ILE HG23 H 1 0.8010 . . 2 . . . A 42 ILE HG23 . 25691 1 223 . 1 1 42 42 ILE HD11 H 1 0.2300 . . 1 . . . A 42 ILE HD11 . 25691 1 224 . 1 1 42 42 ILE HD12 H 1 0.2300 . . 1 . . . A 42 ILE HD12 . 25691 1 225 . 1 1 42 42 ILE HD13 H 1 0.2300 . . 1 . . . A 42 ILE HD13 . 25691 1 226 . 1 1 42 42 ILE N N 15 120.8320 . . 1 . . . A 42 ILE N . 25691 1 227 . 1 1 43 43 VAL H H 1 7.8160 . . 1 . . . A 43 VAL HN . 25691 1 228 . 1 1 43 43 VAL HA H 1 3.6900 . . 1 . . . A 43 VAL HA . 25691 1 229 . 1 1 43 43 VAL HB H 1 2.0640 . . 1 . . . A 43 VAL HB . 25691 1 230 . 1 1 43 43 VAL HG21 H 1 0.9920 . . 2 . . . A 43 VAL HG21 . 25691 1 231 . 1 1 43 43 VAL HG22 H 1 0.9920 . . 2 . . . A 43 VAL HG22 . 25691 1 232 . 1 1 43 43 VAL HG23 H 1 0.9920 . . 2 . . . A 43 VAL HG23 . 25691 1 233 . 1 1 43 43 VAL N N 15 121.3410 . . 1 . . . A 43 VAL N . 25691 1 234 . 1 1 44 44 LYS H H 1 8.1300 . . 1 . . . A 44 LYS HN . 25691 1 235 . 1 1 44 44 LYS HA H 1 4.0740 . . 1 . . . A 44 LYS HA . 25691 1 236 . 1 1 44 44 LYS HB2 H 1 1.9070 . . 2 . . . A 44 LYS HB2 . 25691 1 237 . 1 1 44 44 LYS HB3 H 1 1.9070 . . 2 . . . A 44 LYS HB3 . 25691 1 238 . 1 1 44 44 LYS HG2 H 1 1.5050 . . 2 . . . A 44 LYS HG2 . 25691 1 239 . 1 1 44 44 LYS HD2 H 1 1.6800 . . 2 . . . A 44 LYS HD2 . 25691 1 240 . 1 1 44 44 LYS HD3 H 1 1.6800 . . 2 . . . A 44 LYS HD3 . 25691 1 241 . 1 1 44 44 LYS N N 15 122.2020 . . 1 . . . A 44 LYS N . 25691 1 242 . 1 1 45 45 SER H H 1 7.8630 . . 1 . . . A 45 SER HN . 25691 1 243 . 1 1 45 45 SER HA H 1 4.4750 . . 1 . . . A 45 SER HA . 25691 1 244 . 1 1 45 45 SER N N 15 111.5170 . . 1 . . . A 45 SER N . 25691 1 245 . 1 1 46 46 GLY H H 1 8.1050 . . 1 . . . A 46 GLY HN . 25691 1 246 . 1 1 46 46 GLY HA2 H 1 3.9490 . . 2 . . . A 46 GLY HA2 . 25691 1 247 . 1 1 46 46 GLY HA3 H 1 3.9490 . . 2 . . . A 46 GLY HA3 . 25691 1 248 . 1 1 46 46 GLY N N 15 112.1390 . . 1 . . . A 46 GLY N . 25691 1 249 . 1 1 47 47 GLY H H 1 8.1550 . . 1 . . . A 47 GLY HN . 25691 1 250 . 1 1 47 47 GLY HA2 H 1 4.1300 . . 2 . . . A 47 GLY HA2 . 25691 1 251 . 1 1 47 47 GLY HA3 H 1 3.4370 . . 2 . . . A 47 GLY HA3 . 25691 1 252 . 1 1 47 47 GLY N N 15 105.5130 . . 1 . . . A 47 GLY N . 25691 1 253 . 1 1 48 48 LYS H H 1 7.2910 . . 1 . . . A 48 LYS HN . 25691 1 254 . 1 1 48 48 LYS HA H 1 4.1470 . . 1 . . . A 48 LYS HA . 25691 1 255 . 1 1 48 48 LYS HB2 H 1 1.8930 . . 2 . . . A 48 LYS HB2 . 25691 1 256 . 1 1 48 48 LYS HB3 H 1 1.6780 . . 2 . . . A 48 LYS HB3 . 25691 1 257 . 1 1 48 48 LYS HG2 H 1 1.3680 . . 2 . . . A 48 LYS HG2 . 25691 1 258 . 1 1 48 48 LYS HD2 H 1 1.5230 . . 2 . . . A 48 LYS HD2 . 25691 1 259 . 1 1 48 48 LYS HD3 H 1 1.5230 . . 2 . . . A 48 LYS HD3 . 25691 1 260 . 1 1 48 48 LYS HE2 H 1 3.8500 . . 2 . . . A 48 LYS HE2 . 25691 1 261 . 1 1 48 48 LYS HE3 H 1 3.8500 . . 2 . . . A 48 LYS HE3 . 25691 1 262 . 1 1 48 48 LYS N N 15 118.9180 . . 1 . . . A 48 LYS N . 25691 1 263 . 1 1 49 49 ILE H H 1 7.0530 . . 1 . . . A 49 ILE HN . 25691 1 264 . 1 1 49 49 ILE HA H 1 3.9630 . . 1 . . . A 49 ILE HA . 25691 1 265 . 1 1 49 49 ILE HB H 1 1.2710 . . 1 . . . A 49 ILE HB . 25691 1 266 . 1 1 49 49 ILE HG12 H 1 1.4450 . . 2 . . . A 49 ILE HG12 . 25691 1 267 . 1 1 49 49 ILE HG21 H 1 0.8610 . . 1 . . . A 49 ILE HG21 . 25691 1 268 . 1 1 49 49 ILE HG22 H 1 1.4450 . . 2 . . . A 49 ILE HG22 . 25691 1 269 . 1 1 49 49 ILE HG23 H 1 1.4450 . . 2 . . . A 49 ILE HG23 . 25691 1 270 . 1 1 49 49 ILE HD11 H 1 0.7620 . . 1 . . . A 49 ILE HD11 . 25691 1 271 . 1 1 49 49 ILE HD12 H 1 0.7620 . . 1 . . . A 49 ILE HD12 . 25691 1 272 . 1 1 49 49 ILE HD13 H 1 0.7620 . . 1 . . . A 49 ILE HD13 . 25691 1 273 . 1 1 49 49 ILE N N 15 118.0740 . . 1 . . . A 49 ILE N . 25691 1 274 . 1 1 50 50 SER H H 1 8.8190 . . 1 . . . A 50 SER HN . 25691 1 275 . 1 1 50 50 SER HA H 1 4.6770 . . 1 . . . A 50 SER HA . 25691 1 276 . 1 1 50 50 SER HB2 H 1 3.7370 . . 2 . . . A 50 SER HB2 . 25691 1 277 . 1 1 50 50 SER HB3 H 1 4.0020 . . 2 . . . A 50 SER HB3 . 25691 1 278 . 1 1 50 50 SER N N 15 118.5670 . . 1 . . . A 50 SER N . 25691 1 279 . 1 1 51 51 LEU H H 1 9.1080 . . 1 . . . A 51 LEU HN . 25691 1 280 . 1 1 51 51 LEU HA H 1 4.3360 . . 1 . . . A 51 LEU HA . 25691 1 281 . 1 1 51 51 LEU HB2 H 1 2.0030 . . 2 . . . A 51 LEU HB2 . 25691 1 282 . 1 1 51 51 LEU HB3 H 1 1.3180 . . 2 . . . A 51 LEU HB3 . 25691 1 283 . 1 1 51 51 LEU HG H 1 0.9510 . . 1 . . . A 51 LEU HG . 25691 1 284 . 1 1 51 51 LEU HD11 H 1 0.2940 . . 2 . . . A 51 LEU HD11 . 25691 1 285 . 1 1 51 51 LEU HD12 H 1 0.2940 . . 2 . . . A 51 LEU HD12 . 25691 1 286 . 1 1 51 51 LEU HD13 H 1 0.2940 . . 2 . . . A 51 LEU HD13 . 25691 1 287 . 1 1 51 51 LEU HD21 H 1 0.6950 . . 2 . . . A 51 LEU HD21 . 25691 1 288 . 1 1 51 51 LEU HD22 H 1 0.6950 . . 2 . . . A 51 LEU HD22 . 25691 1 289 . 1 1 51 51 LEU HD23 H 1 0.6950 . . 2 . . . A 51 LEU HD23 . 25691 1 290 . 1 1 51 51 LEU N N 15 121.9240 . . 1 . . . A 51 LEU N . 25691 1 291 . 1 1 52 52 LYS H H 1 9.2130 . . 1 . . . A 52 LYS HN . 25691 1 292 . 1 1 52 52 LYS HA H 1 4.3150 . . 1 . . . A 52 LYS HA . 25691 1 293 . 1 1 52 52 LYS HB2 H 1 1.4270 . . 2 . . . A 52 LYS HB2 . 25691 1 294 . 1 1 52 52 LYS HB3 H 1 1.4270 . . 2 . . . A 52 LYS HB3 . 25691 1 295 . 1 1 52 52 LYS HG2 H 1 1.1960 . . 2 . . . A 52 LYS HG2 . 25691 1 296 . 1 1 52 52 LYS HD2 H 1 1.7150 . . 2 . . . A 52 LYS HD2 . 25691 1 297 . 1 1 52 52 LYS HD3 H 1 1.7150 . . 2 . . . A 52 LYS HD3 . 25691 1 298 . 1 1 52 52 LYS N N 15 131.8590 . . 1 . . . A 52 LYS N . 25691 1 299 . 1 1 53 53 HIS H H 1 7.1090 . . 1 . . . A 53 HIS HN . 25691 1 300 . 1 1 53 53 HIS HA H 1 4.8800 . . 1 . . . A 53 HIS HA . 25691 1 301 . 1 1 53 53 HIS HB2 H 1 3.7500 . . 2 . . . A 53 HIS HB2 . 25691 1 302 . 1 1 53 53 HIS HB3 H 1 3.1120 . . 2 . . . A 53 HIS HB3 . 25691 1 303 . 1 1 53 53 HIS N N 15 107.3670 . . 1 . . . A 53 HIS N . 25691 1 304 . 1 1 55 55 GLY H H 1 7.8930 . . 1 . . . A 55 GLY HN . 25691 1 305 . 1 1 55 55 GLY HA2 H 1 4.4080 . . 2 . . . A 55 GLY HA2 . 25691 1 306 . 1 1 55 55 GLY HA3 H 1 3.4580 . . 2 . . . A 55 GLY HA3 . 25691 1 307 . 1 1 55 55 GLY N N 15 114.1040 . . 1 . . . A 55 GLY N . 25691 1 308 . 1 1 56 56 LYS H H 1 7.9600 . . 1 . . . A 56 LYS HN . 25691 1 309 . 1 1 56 56 LYS HA H 1 3.9780 . . 1 . . . A 56 LYS HA . 25691 1 310 . 1 1 56 56 LYS HB2 H 1 1.7310 . . 2 . . . A 56 LYS HB2 . 25691 1 311 . 1 1 56 56 LYS HB3 H 1 1.7310 . . 2 . . . A 56 LYS HB3 . 25691 1 312 . 1 1 56 56 LYS HG2 H 1 1.3990 . . 2 . . . A 56 LYS HG2 . 25691 1 313 . 1 1 56 56 LYS N N 15 113.7930 . . 1 . . . A 56 LYS N . 25691 1 314 . 1 1 57 57 CYS H H 1 8.1490 . . 1 . . . A 57 CYS HN . 25691 1 315 . 1 1 57 57 CYS HA H 1 4.3660 . . 1 . . . A 57 CYS HA . 25691 1 316 . 1 1 57 57 CYS HB2 H 1 3.0870 . . 2 . . . A 57 CYS HB2 . 25691 1 317 . 1 1 57 57 CYS HB3 H 1 2.5060 . . 2 . . . A 57 CYS HB3 . 25691 1 318 . 1 1 57 57 CYS N N 15 124.4070 . . 1 . . . A 57 CYS N . 25691 1 stop_ save_