################################### # 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 51323 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 51323 1 2 '3D HNCO' . . . 51323 1 3 '3D HNCACB' . . . 51323 1 4 '3D 1H-15N TOCSY-HSQC' . . . 51323 1 5 '3D 1H-15N NOESY-TROSY' . . . 51323 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51323 1 2 $software_2 . . 51323 1 3 $software_3 . . 51323 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASP C C 13 171.5400 0.2 . 1 . . . . . 1 ASP C . 51323 1 2 . 1 . 1 1 1 ASP CA C 13 52.7440 0.2 . 1 . . . . . 1 ASP CA . 51323 1 3 . 1 . 1 1 1 ASP CB C 13 37.8730 0.2 . 1 . . . . . 1 ASP CB . 51323 1 4 . 1 . 1 2 2 ALA H H 1 8.8120 0.02 . 1 . . . . . 2 ALA H . 51323 1 5 . 1 . 1 2 2 ALA HA H 1 4.3140 0.02 . 1 . . . . . 2 ALA HA . 51323 1 6 . 1 . 1 2 2 ALA HB1 H 1 1.3450 0.02 . 1 . . . . . 2 ALA HB1 . 51323 1 7 . 1 . 1 2 2 ALA HB2 H 1 1.3450 0.02 . 1 . . . . . 2 ALA HB1 . 51323 1 8 . 1 . 1 2 2 ALA HB3 H 1 1.3450 0.02 . 1 . . . . . 2 ALA HB1 . 51323 1 9 . 1 . 1 2 2 ALA C C 13 177.2540 0.2 . 1 . . . . . 2 ALA C . 51323 1 10 . 1 . 1 2 2 ALA CA C 13 52.6130 0.2 . 1 . . . . . 2 ALA CA . 51323 1 11 . 1 . 1 2 2 ALA CB C 13 19.0480 0.2 . 1 . . . . . 2 ALA CB . 51323 1 12 . 1 . 1 2 2 ALA N N 15 124.7350 0.1 . 1 . . . . . 2 ALA N . 51323 1 13 . 1 . 1 3 3 GLU H H 1 8.3730 0.02 . 1 . . . . . 3 GLU H . 51323 1 14 . 1 . 1 3 3 GLU HA H 1 4.2480 0.02 . 1 . . . . . 3 GLU HA . 51323 1 15 . 1 . 1 3 3 GLU HB2 H 1 1.9210 0.02 . 2 . . . . . 3 GLU HB2 . 51323 1 16 . 1 . 1 3 3 GLU HG2 H 1 2.3400 0.02 . 2 . . . . . 3 GLU HG2 . 51323 1 17 . 1 . 1 3 3 GLU C C 13 175.7470 0.2 . 1 . . . . . 3 GLU C . 51323 1 18 . 1 . 1 3 3 GLU CA C 13 55.8860 0.2 . 1 . . . . . 3 GLU CA . 51323 1 19 . 1 . 1 3 3 GLU CB C 13 28.7510 0.2 . 1 . . . . . 3 GLU CB . 51323 1 20 . 1 . 1 3 3 GLU N N 15 119.9840 0.1 . 1 . . . . . 3 GLU N . 51323 1 21 . 1 . 1 4 4 PHE H H 1 8.3480 0.02 . 1 . . . . . 4 PHE H . 51323 1 22 . 1 . 1 4 4 PHE HA H 1 4.5900 0.02 . 1 . . . . . 4 PHE HA . 51323 1 23 . 1 . 1 4 4 PHE HB2 H 1 3.0300 0.02 . 2 . . . . . 4 PHE HB2 . 51323 1 24 . 1 . 1 4 4 PHE C C 13 175.5250 0.2 . 1 . . . . . 4 PHE C . 51323 1 25 . 1 . 1 4 4 PHE CA C 13 57.5640 0.2 . 1 . . . . . 4 PHE CA . 51323 1 26 . 1 . 1 4 4 PHE CB C 13 39.4730 0.2 . 1 . . . . . 4 PHE CB . 51323 1 27 . 1 . 1 4 4 PHE N N 15 121.5400 0.1 . 1 . . . . . 4 PHE N . 51323 1 28 . 1 . 1 5 5 ARG H H 1 8.3180 0.02 . 1 . . . . . 5 ARG H . 51323 1 29 . 1 . 1 5 5 ARG HA H 1 4.2030 0.02 . 1 . . . . . 5 ARG HA . 51323 1 30 . 1 . 1 5 5 ARG HB2 H 1 1.6720 0.02 . 2 . . . . . 5 ARG HB2 . 51323 1 31 . 1 . 1 5 5 ARG HG2 H 1 1.4950 0.02 . 2 . . . . . 5 ARG HG2 . 51323 1 32 . 1 . 1 5 5 ARG HE H 1 7.1960 0.02 . 1 . . . . . 5 ARG HE . 51323 1 33 . 1 . 1 5 5 ARG C C 13 175.8300 0.2 . 1 . . . . . 5 ARG C . 51323 1 34 . 1 . 1 5 5 ARG CA C 13 55.9080 0.2 . 1 . . . . . 5 ARG CA . 51323 1 35 . 1 . 1 5 5 ARG CB C 13 30.7800 0.2 . 1 . . . . . 5 ARG CB . 51323 1 36 . 1 . 1 5 5 ARG N N 15 123.0310 0.1 . 1 . . . . . 5 ARG N . 51323 1 37 . 1 . 1 5 5 ARG NE N 15 84.3800 0.1 . 1 . . . . . 5 ARG NE . 51323 1 38 . 1 . 1 6 6 HIS H H 1 8.6590 0.02 . 1 . . . . . 6 HIS H . 51323 1 39 . 1 . 1 6 6 HIS HA H 1 4.6120 0.02 . 1 . . . . . 6 HIS HA . 51323 1 40 . 1 . 1 6 6 HIS HB2 H 1 3.1730 0.02 . 2 . . . . . 6 HIS HB2 . 51323 1 41 . 1 . 1 6 6 HIS C C 13 174.1700 0.2 . 1 . . . . . 6 HIS C . 51323 1 42 . 1 . 1 6 6 HIS CA C 13 55.3070 0.2 . 1 . . . . . 6 HIS CA . 51323 1 43 . 1 . 1 6 6 HIS CB C 13 28.8660 0.2 . 1 . . . . . 6 HIS CB . 51323 1 44 . 1 . 1 6 6 HIS N N 15 120.0280 0.1 . 1 . . . . . 6 HIS N . 51323 1 45 . 1 . 1 7 7 ASP H H 1 8.6930 0.02 . 1 . . . . . 7 ASP H . 51323 1 46 . 1 . 1 7 7 ASP HA H 1 4.7330 0.02 . 1 . . . . . 7 ASP HA . 51323 1 47 . 1 . 1 7 7 ASP HB2 H 1 2.8990 0.02 . 2 . . . . . 7 ASP HB2 . 51323 1 48 . 1 . 1 7 7 ASP C C 13 175.2700 0.2 . 1 . . . . . 7 ASP C . 51323 1 49 . 1 . 1 7 7 ASP CA C 13 52.8980 0.2 . 1 . . . . . 7 ASP CA . 51323 1 50 . 1 . 1 7 7 ASP CB C 13 38.2760 0.2 . 1 . . . . . 7 ASP CB . 51323 1 51 . 1 . 1 7 7 ASP N N 15 120.9960 0.1 . 1 . . . . . 7 ASP N . 51323 1 52 . 1 . 1 8 8 SER H H 1 8.5640 0.02 . 1 . . . . . 8 SER H . 51323 1 53 . 1 . 1 8 8 SER HA H 1 4.4020 0.02 . 1 . . . . . 8 SER HA . 51323 1 54 . 1 . 1 8 8 SER HB2 H 1 3.8830 0.02 . 2 . . . . . 8 SER HB2 . 51323 1 55 . 1 . 1 8 8 SER C C 13 175.0880 0.2 . 1 . . . . . 8 SER C . 51323 1 56 . 1 . 1 8 8 SER CA C 13 59.0160 0.2 . 1 . . . . . 8 SER CA . 51323 1 57 . 1 . 1 8 8 SER CB C 13 63.7270 0.2 . 1 . . . . . 8 SER CB . 51323 1 58 . 1 . 1 8 8 SER N N 15 116.9800 0.1 . 1 . . . . . 8 SER N . 51323 1 59 . 1 . 1 9 9 GLY H H 1 8.5300 0.02 . 1 . . . . . 9 GLY H . 51323 1 60 . 1 . 1 9 9 GLY HA2 H 1 3.9290 0.02 . 2 . . . . . 9 GLY HA2 . 51323 1 61 . 1 . 1 9 9 GLY C C 13 174.0060 0.2 . 1 . . . . . 9 GLY C . 51323 1 62 . 1 . 1 9 9 GLY CA C 13 45.3380 0.2 . 1 . . . . . 9 GLY CA . 51323 1 63 . 1 . 1 9 9 GLY N N 15 110.7240 0.1 . 1 . . . . . 9 GLY N . 51323 1 64 . 1 . 1 10 10 TYR H H 1 8.0780 0.02 . 1 . . . . . 10 TYR H . 51323 1 65 . 1 . 1 10 10 TYR HA H 1 4.4850 0.02 . 1 . . . . . 10 TYR HA . 51323 1 66 . 1 . 1 10 10 TYR HB2 H 1 2.9760 0.02 . 2 . . . . . 10 TYR HB2 . 51323 1 67 . 1 . 1 10 10 TYR C C 13 175.8430 0.2 . 1 . . . . . 10 TYR C . 51323 1 68 . 1 . 1 10 10 TYR CA C 13 58.4740 0.2 . 1 . . . . . 10 TYR CA . 51323 1 69 . 1 . 1 10 10 TYR CB C 13 38.8080 0.2 . 1 . . . . . 10 TYR CB . 51323 1 70 . 1 . 1 10 10 TYR N N 15 120.6210 0.1 . 1 . . . . . 10 TYR N . 51323 1 71 . 1 . 1 11 11 GLU H H 1 8.2690 0.02 . 1 . . . . . 11 GLU H . 51323 1 72 . 1 . 1 11 11 GLU HA H 1 4.2530 0.02 . 1 . . . . . 11 GLU HA . 51323 1 73 . 1 . 1 11 11 GLU HB2 H 1 1.8400 0.02 . 2 . . . . . 11 GLU HB2 . 51323 1 74 . 1 . 1 11 11 GLU HB3 H 1 1.9440 0.02 . 2 . . . . . 11 GLU HB3 . 51323 1 75 . 1 . 1 11 11 GLU HG2 H 1 2.2990 0.02 . 2 . . . . . 11 GLU HG2 . 51323 1 76 . 1 . 1 11 11 GLU C C 13 175.4100 0.2 . 1 . . . . . 11 GLU C . 51323 1 77 . 1 . 1 11 11 GLU CA C 13 55.4530 0.2 . 1 . . . . . 11 GLU CA . 51323 1 78 . 1 . 1 11 11 GLU CB C 13 28.9540 0.2 . 1 . . . . . 11 GLU CB . 51323 1 79 . 1 . 1 11 11 GLU N N 15 122.9040 0.1 . 1 . . . . . 11 GLU N . 51323 1 80 . 1 . 1 12 12 VAL H H 1 8.1560 0.02 . 1 . . . . . 12 VAL H . 51323 1 81 . 1 . 1 12 12 VAL HB H 1 1.8960 0.02 . 1 . . . . . 12 VAL HB . 51323 1 82 . 1 . 1 12 12 VAL HG11 H 1 0.8750 0.02 . 2 . . . . . 12 VAL HG11 . 51323 1 83 . 1 . 1 12 12 VAL HG12 H 1 0.8750 0.02 . 2 . . . . . 12 VAL HG11 . 51323 1 84 . 1 . 1 12 12 VAL HG13 H 1 0.8750 0.02 . 2 . . . . . 12 VAL HG11 . 51323 1 85 . 1 . 1 12 12 VAL C C 13 175.9740 0.2 . 1 . . . . . 12 VAL C . 51323 1 86 . 1 . 1 12 12 VAL CA C 13 62.6200 0.2 . 1 . . . . . 12 VAL CA . 51323 1 87 . 1 . 1 12 12 VAL CB C 13 32.5060 0.2 . 1 . . . . . 12 VAL CB . 51323 1 88 . 1 . 1 12 12 VAL N N 15 121.6310 0.1 . 1 . . . . . 12 VAL N . 51323 1 89 . 1 . 1 13 13 HIS H H 1 8.6310 0.02 . 1 . . . . . 13 HIS H . 51323 1 90 . 1 . 1 13 13 HIS HA H 1 4.6670 0.02 . 1 . . . . . 13 HIS HA . 51323 1 91 . 1 . 1 13 13 HIS HB2 H 1 3.1570 0.02 . 2 . . . . . 13 HIS HB2 . 51323 1 92 . 1 . 1 13 13 HIS C C 13 174.0850 0.2 . 1 . . . . . 13 HIS C . 51323 1 93 . 1 . 1 13 13 HIS CA C 13 55.0450 0.2 . 1 . . . . . 13 HIS CA . 51323 1 94 . 1 . 1 13 13 HIS CB C 13 28.9150 0.2 . 1 . . . . . 13 HIS CB . 51323 1 95 . 1 . 1 13 13 HIS N N 15 122.0610 0.1 . 1 . . . . . 13 HIS N . 51323 1 96 . 1 . 1 14 14 HIS H H 1 8.7040 0.02 . 1 . . . . . 14 HIS H . 51323 1 97 . 1 . 1 14 14 HIS HA H 1 4.6480 0.02 . 1 . . . . . 14 HIS HA . 51323 1 98 . 1 . 1 14 14 HIS HB2 H 1 3.2160 0.02 . 2 . . . . . 14 HIS HB2 . 51323 1 99 . 1 . 1 14 14 HIS HB3 H 1 3.0920 0.02 . 2 . . . . . 14 HIS HB3 . 51323 1 100 . 1 . 1 14 14 HIS C C 13 174.0450 0.2 . 1 . . . . . 14 HIS C . 51323 1 101 . 1 . 1 14 14 HIS CA C 13 55.2430 0.2 . 1 . . . . . 14 HIS CA . 51323 1 102 . 1 . 1 14 14 HIS CB C 13 29.0100 0.2 . 1 . . . . . 14 HIS CB . 51323 1 103 . 1 . 1 14 14 HIS N N 15 120.7000 0.1 . 1 . . . . . 14 HIS N . 51323 1 104 . 1 . 1 15 15 GLN H H 1 8.6520 0.02 . 1 . . . . . 15 GLN H . 51323 1 105 . 1 . 1 15 15 GLN HA H 1 4.2940 0.02 . 1 . . . . . 15 GLN HA . 51323 1 106 . 1 . 1 15 15 GLN HB2 H 1 2.0110 0.02 . 2 . . . . . 15 GLN HB2 . 51323 1 107 . 1 . 1 15 15 GLN HG2 H 1 2.3480 0.02 . 2 . . . . . 15 GLN HG2 . 51323 1 108 . 1 . 1 15 15 GLN HE21 H 1 7.6760 0.02 . 2 . . . . . 15 GLN HE21 . 51323 1 109 . 1 . 1 15 15 GLN HE22 H 1 7.0080 0.02 . 2 . . . . . 15 GLN HE22 . 51323 1 110 . 1 . 1 15 15 GLN C C 13 175.6330 0.2 . 1 . . . . . 15 GLN C . 51323 1 111 . 1 . 1 15 15 GLN CA C 13 55.8420 0.2 . 1 . . . . . 15 GLN CA . 51323 1 112 . 1 . 1 15 15 GLN CB C 13 29.6700 0.2 . 1 . . . . . 15 GLN CB . 51323 1 113 . 1 . 1 15 15 GLN N N 15 122.3280 0.1 . 1 . . . . . 15 GLN N . 51323 1 114 . 1 . 1 15 15 GLN NE2 N 15 112.9680 0.1 . 1 . . . . . 15 GLN NE2 . 51323 1 115 . 1 . 1 16 16 LYS H H 1 8.6030 0.02 . 1 . . . . . 16 LYS H . 51323 1 116 . 1 . 1 16 16 LYS HA H 1 4.2610 0.02 . 1 . . . . . 16 LYS HA . 51323 1 117 . 1 . 1 16 16 LYS HB2 H 1 1.7510 0.02 . 2 . . . . . 16 LYS HB2 . 51323 1 118 . 1 . 1 16 16 LYS C C 13 176.2020 0.2 . 1 . . . . . 16 LYS C . 51323 1 119 . 1 . 1 16 16 LYS CA C 13 56.5120 0.2 . 1 . . . . . 16 LYS CA . 51323 1 120 . 1 . 1 16 16 LYS CB C 13 33.0050 0.2 . 1 . . . . . 16 LYS CB . 51323 1 121 . 1 . 1 16 16 LYS N N 15 124.1120 0.1 . 1 . . . . . 16 LYS N . 51323 1 122 . 1 . 1 17 17 LEU H H 1 8.4430 0.02 . 1 . . . . . 17 LEU H . 51323 1 123 . 1 . 1 17 17 LEU HA H 1 4.3410 0.02 . 1 . . . . . 17 LEU HA . 51323 1 124 . 1 . 1 17 17 LEU HB2 H 1 1.5820 0.02 . 2 . . . . . 17 LEU HB2 . 51323 1 125 . 1 . 1 17 17 LEU HG H 1 1.4430 0.02 . 1 . . . . . 17 LEU HG . 51323 1 126 . 1 . 1 17 17 LEU C C 13 176.7670 0.2 . 1 . . . . . 17 LEU C . 51323 1 127 . 1 . 1 17 17 LEU CA C 13 55.0650 0.2 . 1 . . . . . 17 LEU CA . 51323 1 128 . 1 . 1 17 17 LEU CB C 13 42.3910 0.2 . 1 . . . . . 17 LEU CB . 51323 1 129 . 1 . 1 17 17 LEU N N 15 125.0490 0.1 . 1 . . . . . 17 LEU N . 51323 1 130 . 1 . 1 18 18 VAL H H 1 8.1980 0.02 . 1 . . . . . 18 VAL H . 51323 1 131 . 1 . 1 18 18 VAL HA H 1 4.0360 0.02 . 1 . . . . . 18 VAL HA . 51323 1 132 . 1 . 1 18 18 VAL HB H 1 1.8970 0.02 . 1 . . . . . 18 VAL HB . 51323 1 133 . 1 . 1 18 18 VAL HG11 H 1 0.7900 0.02 . 2 . . . . . 18 VAL HG11 . 51323 1 134 . 1 . 1 18 18 VAL HG12 H 1 0.7900 0.02 . 2 . . . . . 18 VAL HG11 . 51323 1 135 . 1 . 1 18 18 VAL HG13 H 1 0.7900 0.02 . 2 . . . . . 18 VAL HG11 . 51323 1 136 . 1 . 1 18 18 VAL C C 13 175.1970 0.2 . 1 . . . . . 18 VAL C . 51323 1 137 . 1 . 1 18 18 VAL CA C 13 61.9140 0.2 . 1 . . . . . 18 VAL CA . 51323 1 138 . 1 . 1 18 18 VAL CB C 13 33.1590 0.2 . 1 . . . . . 18 VAL CB . 51323 1 139 . 1 . 1 18 18 VAL N N 15 122.3470 0.1 . 1 . . . . . 18 VAL N . 51323 1 140 . 1 . 1 19 19 PHE H H 1 8.3840 0.02 . 1 . . . . . 19 PHE H . 51323 1 141 . 1 . 1 19 19 PHE HA H 1 4.6020 0.02 . 1 . . . . . 19 PHE HA . 51323 1 142 . 1 . 1 19 19 PHE HB2 H 1 2.9490 0.02 . 2 . . . . . 19 PHE HB2 . 51323 1 143 . 1 . 1 19 19 PHE C C 13 174.9070 0.2 . 1 . . . . . 19 PHE C . 51323 1 144 . 1 . 1 19 19 PHE CA C 13 57.4060 0.2 . 1 . . . . . 19 PHE CA . 51323 1 145 . 1 . 1 19 19 PHE CB C 13 40.1480 0.2 . 1 . . . . . 19 PHE CB . 51323 1 146 . 1 . 1 19 19 PHE N N 15 124.7690 0.1 . 1 . . . . . 19 PHE N . 51323 1 147 . 1 . 1 20 20 PHE H H 1 8.2890 0.02 . 1 . . . . . 20 PHE H . 51323 1 148 . 1 . 1 20 20 PHE HA H 1 4.5410 0.02 . 1 . . . . . 20 PHE HA . 51323 1 149 . 1 . 1 20 20 PHE HB2 H 1 3.0310 0.02 . 2 . . . . . 20 PHE HB2 . 51323 1 150 . 1 . 1 20 20 PHE HB3 H 1 2.9400 0.02 . 2 . . . . . 20 PHE HB3 . 51323 1 151 . 1 . 1 20 20 PHE C C 13 174.7910 0.2 . 1 . . . . . 20 PHE C . 51323 1 152 . 1 . 1 20 20 PHE CA C 13 57.3690 0.2 . 1 . . . . . 20 PHE CA . 51323 1 153 . 1 . 1 20 20 PHE CB C 13 40.0850 0.2 . 1 . . . . . 20 PHE CB . 51323 1 154 . 1 . 1 20 20 PHE N N 15 123.2990 0.1 . 1 . . . . . 20 PHE N . 51323 1 155 . 1 . 1 21 21 ALA H H 1 8.3310 0.02 . 1 . . . . . 21 ALA H . 51323 1 156 . 1 . 1 21 21 ALA HA H 1 4.2110 0.02 . 1 . . . . . 21 ALA HA . 51323 1 157 . 1 . 1 21 21 ALA HB1 H 1 1.3490 0.02 . 1 . . . . . 21 ALA HB1 . 51323 1 158 . 1 . 1 21 21 ALA HB2 H 1 1.3490 0.02 . 1 . . . . . 21 ALA HB1 . 51323 1 159 . 1 . 1 21 21 ALA HB3 H 1 1.3490 0.02 . 1 . . . . . 21 ALA HB1 . 51323 1 160 . 1 . 1 21 21 ALA C C 13 177.2610 0.2 . 1 . . . . . 21 ALA C . 51323 1 161 . 1 . 1 21 21 ALA CA C 13 52.3450 0.2 . 1 . . . . . 21 ALA CA . 51323 1 162 . 1 . 1 21 21 ALA CB C 13 19.2450 0.2 . 1 . . . . . 21 ALA CB . 51323 1 163 . 1 . 1 21 21 ALA N N 15 126.1210 0.1 . 1 . . . . . 21 ALA N . 51323 1 164 . 1 . 1 22 22 GLU H H 1 8.3390 0.02 . 1 . . . . . 22 GLU H . 51323 1 165 . 1 . 1 22 22 GLU HA H 1 4.2930 0.02 . 1 . . . . . 22 GLU HA . 51323 1 166 . 1 . 1 22 22 GLU HB2 H 1 1.9820 0.02 . 2 . . . . . 22 GLU HB2 . 51323 1 167 . 1 . 1 22 22 GLU HG2 H 1 2.4750 0.02 . 2 . . . . . 22 GLU HG2 . 51323 1 168 . 1 . 1 22 22 GLU C C 13 175.8300 0.2 . 1 . . . . . 22 GLU C . 51323 1 169 . 1 . 1 22 22 GLU CA C 13 55.7700 0.2 . 1 . . . . . 22 GLU CA . 51323 1 170 . 1 . 1 22 22 GLU CB C 13 28.7700 0.2 . 1 . . . . . 22 GLU CB . 51323 1 171 . 1 . 1 22 22 GLU N N 15 119.3430 0.1 . 1 . . . . . 22 GLU N . 51323 1 172 . 1 . 1 23 23 ASP H H 1 8.6200 0.02 . 1 . . . . . 23 ASP H . 51323 1 173 . 1 . 1 23 23 ASP HA H 1 4.7400 0.02 . 1 . . . . . 23 ASP HA . 51323 1 174 . 1 . 1 23 23 ASP HB2 H 1 2.9310 0.02 . 2 . . . . . 23 ASP HB2 . 51323 1 175 . 1 . 1 23 23 ASP C C 13 175.1700 0.2 . 1 . . . . . 23 ASP C . 51323 1 176 . 1 . 1 23 23 ASP CA C 13 52.8490 0.2 . 1 . . . . . 23 ASP CA . 51323 1 177 . 1 . 1 23 23 ASP CB C 13 37.8530 0.2 . 1 . . . . . 23 ASP CB . 51323 1 178 . 1 . 1 23 23 ASP N N 15 120.3140 0.1 . 1 . . . . . 23 ASP N . 51323 1 179 . 1 . 1 24 24 VAL H H 1 8.2350 0.02 . 1 . . . . . 24 VAL H . 51323 1 180 . 1 . 1 24 24 VAL HA H 1 4.1260 0.02 . 1 . . . . . 24 VAL HA . 51323 1 181 . 1 . 1 24 24 VAL HB H 1 2.1130 0.02 . 1 . . . . . 24 VAL HB . 51323 1 182 . 1 . 1 24 24 VAL HG11 H 1 0.9340 0.02 . 2 . . . . . 24 VAL HG11 . 51323 1 183 . 1 . 1 24 24 VAL HG12 H 1 0.9340 0.02 . 2 . . . . . 24 VAL HG11 . 51323 1 184 . 1 . 1 24 24 VAL HG13 H 1 0.9340 0.02 . 2 . . . . . 24 VAL HG11 . 51323 1 185 . 1 . 1 24 24 VAL C C 13 176.8040 0.2 . 1 . . . . . 24 VAL C . 51323 1 186 . 1 . 1 24 24 VAL CA C 13 62.6650 0.2 . 1 . . . . . 24 VAL CA . 51323 1 187 . 1 . 1 24 24 VAL CB C 13 32.6060 0.2 . 1 . . . . . 24 VAL CB . 51323 1 188 . 1 . 1 24 24 VAL N N 15 120.7340 0.1 . 1 . . . . . 24 VAL N . 51323 1 189 . 1 . 1 25 25 GLY H H 1 8.6110 0.02 . 1 . . . . . 25 GLY H . 51323 1 190 . 1 . 1 25 25 GLY HA2 H 1 3.9850 0.02 . 2 . . . . . 25 GLY HA2 . 51323 1 191 . 1 . 1 25 25 GLY C C 13 174.3280 0.2 . 1 . . . . . 25 GLY C . 51323 1 192 . 1 . 1 25 25 GLY CA C 13 45.2770 0.2 . 1 . . . . . 25 GLY CA . 51323 1 193 . 1 . 1 25 25 GLY N N 15 112.4640 0.1 . 1 . . . . . 25 GLY N . 51323 1 194 . 1 . 1 26 26 SER H H 1 8.3250 0.02 . 1 . . . . . 26 SER H . 51323 1 195 . 1 . 1 26 26 SER HA H 1 4.4400 0.02 . 1 . . . . . 26 SER HA . 51323 1 196 . 1 . 1 26 26 SER HB2 H 1 3.8790 0.02 . 2 . . . . . 26 SER HB2 . 51323 1 197 . 1 . 1 26 26 SER C C 13 174.5220 0.2 . 1 . . . . . 26 SER C . 51323 1 198 . 1 . 1 26 26 SER CA C 13 58.4360 0.2 . 1 . . . . . 26 SER CA . 51323 1 199 . 1 . 1 26 26 SER CB C 13 63.8680 0.2 . 1 . . . . . 26 SER CB . 51323 1 200 . 1 . 1 26 26 SER N N 15 115.6680 0.1 . 1 . . . . . 26 SER N . 51323 1 201 . 1 . 1 27 27 ASN H H 1 8.5930 0.02 . 1 . . . . . 27 ASN H . 51323 1 202 . 1 . 1 27 27 ASN HA H 1 4.7300 0.02 . 1 . . . . . 27 ASN HA . 51323 1 203 . 1 . 1 27 27 ASN HB2 H 1 2.8390 0.02 . 2 . . . . . 27 ASN HB2 . 51323 1 204 . 1 . 1 27 27 ASN HD21 H 1 7.7110 0.02 . 2 . . . . . 27 ASN HD21 . 51323 1 205 . 1 . 1 27 27 ASN HD22 H 1 7.0140 0.02 . 2 . . . . . 27 ASN HD22 . 51323 1 206 . 1 . 1 27 27 ASN C C 13 175.4650 0.2 . 1 . . . . . 27 ASN C . 51323 1 207 . 1 . 1 27 27 ASN CA C 13 53.2540 0.2 . 1 . . . . . 27 ASN CA . 51323 1 208 . 1 . 1 27 27 ASN CB C 13 38.5550 0.2 . 1 . . . . . 27 ASN CB . 51323 1 209 . 1 . 1 27 27 ASN N N 15 120.8930 0.1 . 1 . . . . . 27 ASN N . 51323 1 210 . 1 . 1 27 27 ASN ND2 N 15 113.2420 0.1 . 1 . . . . . 27 ASN ND2 . 51323 1 211 . 1 . 1 28 28 LYS H H 1 8.4570 0.02 . 1 . . . . . 28 LYS H . 51323 1 212 . 1 . 1 28 28 LYS HA H 1 4.2610 0.02 . 1 . . . . . 28 LYS HA . 51323 1 213 . 1 . 1 28 28 LYS HB2 H 1 1.7700 0.02 . 2 . . . . . 28 LYS HB2 . 51323 1 214 . 1 . 1 28 28 LYS HG2 H 1 1.4320 0.02 . 2 . . . . . 28 LYS HG2 . 51323 1 215 . 1 . 1 28 28 LYS C C 13 177.1590 0.2 . 1 . . . . . 28 LYS C . 51323 1 216 . 1 . 1 28 28 LYS CA C 13 56.7330 0.2 . 1 . . . . . 28 LYS CA . 51323 1 217 . 1 . 1 28 28 LYS CB C 13 32.5370 0.2 . 1 . . . . . 28 LYS CB . 51323 1 218 . 1 . 1 28 28 LYS N N 15 121.9560 0.1 . 1 . . . . . 28 LYS N . 51323 1 219 . 1 . 1 29 29 GLY H H 1 8.4870 0.02 . 1 . . . . . 29 GLY H . 51323 1 220 . 1 . 1 29 29 GLY HA2 H 1 3.9240 0.02 . 2 . . . . . 29 GLY HA2 . 51323 1 221 . 1 . 1 29 29 GLY C C 13 173.7170 0.2 . 1 . . . . . 29 GLY C . 51323 1 222 . 1 . 1 29 29 GLY CA C 13 45.1040 0.2 . 1 . . . . . 29 GLY CA . 51323 1 223 . 1 . 1 29 29 GLY N N 15 109.8420 0.1 . 1 . . . . . 29 GLY N . 51323 1 224 . 1 . 1 30 30 ALA H H 1 8.1310 0.02 . 1 . . . . . 30 ALA H . 51323 1 225 . 1 . 1 30 30 ALA HA H 1 4.3030 0.02 . 1 . . . . . 30 ALA HA . 51323 1 226 . 1 . 1 30 30 ALA HB1 H 1 1.3560 0.02 . 1 . . . . . 30 ALA HB1 . 51323 1 227 . 1 . 1 30 30 ALA HB2 H 1 1.3560 0.02 . 1 . . . . . 30 ALA HB1 . 51323 1 228 . 1 . 1 30 30 ALA HB3 H 1 1.3560 0.02 . 1 . . . . . 30 ALA HB1 . 51323 1 229 . 1 . 1 30 30 ALA C C 13 177.6610 0.2 . 1 . . . . . 30 ALA C . 51323 1 230 . 1 . 1 30 30 ALA CA C 13 52.4080 0.2 . 1 . . . . . 30 ALA CA . 51323 1 231 . 1 . 1 30 30 ALA CB C 13 19.3160 0.2 . 1 . . . . . 30 ALA CB . 51323 1 232 . 1 . 1 30 30 ALA N N 15 123.7380 0.1 . 1 . . . . . 30 ALA N . 51323 1 233 . 1 . 1 31 31 ILE H H 1 8.2970 0.02 . 1 . . . . . 31 ILE H . 51323 1 234 . 1 . 1 31 31 ILE HA H 1 4.1550 0.02 . 1 . . . . . 31 ILE HA . 51323 1 235 . 1 . 1 31 31 ILE HB H 1 1.8430 0.02 . 1 . . . . . 31 ILE HB . 51323 1 236 . 1 . 1 31 31 ILE C C 13 176.4110 0.2 . 1 . . . . . 31 ILE C . 51323 1 237 . 1 . 1 31 31 ILE CA C 13 61.0010 0.2 . 1 . . . . . 31 ILE CA . 51323 1 238 . 1 . 1 31 31 ILE CB C 13 38.3820 0.2 . 1 . . . . . 31 ILE CB . 51323 1 239 . 1 . 1 31 31 ILE N N 15 121.0100 0.1 . 1 . . . . . 31 ILE N . 51323 1 240 . 1 . 1 32 32 ILE H H 1 8.3890 0.02 . 1 . . . . . 32 ILE H . 51323 1 241 . 1 . 1 32 32 ILE HA H 1 4.1600 0.02 . 1 . . . . . 32 ILE HA . 51323 1 242 . 1 . 1 32 32 ILE HB H 1 1.8430 0.02 . 1 . . . . . 32 ILE HB . 51323 1 243 . 1 . 1 32 32 ILE C C 13 176.6140 0.2 . 1 . . . . . 32 ILE C . 51323 1 244 . 1 . 1 32 32 ILE CA C 13 61.1110 0.2 . 1 . . . . . 32 ILE CA . 51323 1 245 . 1 . 1 32 32 ILE CB C 13 38.5000 0.2 . 1 . . . . . 32 ILE CB . 51323 1 246 . 1 . 1 32 32 ILE N N 15 126.5170 0.1 . 1 . . . . . 32 ILE N . 51323 1 247 . 1 . 1 33 33 GLY H H 1 8.5450 0.02 . 1 . . . . . 33 GLY H . 51323 1 248 . 1 . 1 33 33 GLY HA2 H 1 3.9260 0.02 . 2 . . . . . 33 GLY HA2 . 51323 1 249 . 1 . 1 33 33 GLY C C 13 173.5520 0.2 . 1 . . . . . 33 GLY C . 51323 1 250 . 1 . 1 33 33 GLY CA C 13 45.1020 0.2 . 1 . . . . . 33 GLY CA . 51323 1 251 . 1 . 1 33 33 GLY N N 15 113.2990 0.1 . 1 . . . . . 33 GLY N . 51323 1 252 . 1 . 1 34 34 LEU H H 1 8.1690 0.02 . 1 . . . . . 34 LEU H . 51323 1 253 . 1 . 1 34 34 LEU HA H 1 4.3570 0.02 . 1 . . . . . 34 LEU HA . 51323 1 254 . 1 . 1 34 34 LEU HB2 H 1 1.5880 0.02 . 2 . . . . . 34 LEU HB2 . 51323 1 255 . 1 . 1 34 34 LEU C C 13 177.0050 0.2 . 1 . . . . . 34 LEU C . 51323 1 256 . 1 . 1 34 34 LEU CA C 13 55.0950 0.2 . 1 . . . . . 34 LEU CA . 51323 1 257 . 1 . 1 34 34 LEU CB C 13 42.7960 0.2 . 1 . . . . . 34 LEU CB . 51323 1 258 . 1 . 1 34 34 LEU N N 15 121.9170 0.1 . 1 . . . . . 34 LEU N . 51323 1 259 . 1 . 1 35 35 MET H H 1 8.5300 0.02 . 1 . . . . . 35 MET H . 51323 1 260 . 1 . 1 35 35 MET HA H 1 4.6250 0.02 . 1 . . . . . 35 MET HA . 51323 1 261 . 1 . 1 35 35 MET HB2 H 1 1.9960 0.02 . 2 . . . . . 35 MET HB2 . 51323 1 262 . 1 . 1 35 35 MET HG2 H 1 2.4880 0.02 . 2 . . . . . 35 MET HG2 . 51323 1 263 . 1 . 1 35 35 MET C C 13 176.1710 0.2 . 1 . . . . . 35 MET C . 51323 1 264 . 1 . 1 35 35 MET CA C 13 55.1370 0.2 . 1 . . . . . 35 MET CA . 51323 1 265 . 1 . 1 35 35 MET CB C 13 33.1100 0.2 . 1 . . . . . 35 MET CB . 51323 1 266 . 1 . 1 35 35 MET N N 15 122.1430 0.1 . 1 . . . . . 35 MET N . 51323 1 267 . 1 . 1 36 36 VAL H H 1 8.4590 0.02 . 1 . . . . . 36 VAL H . 51323 1 268 . 1 . 1 36 36 VAL HA H 1 4.1360 0.02 . 1 . . . . . 36 VAL HA . 51323 1 269 . 1 . 1 36 36 VAL HB H 1 2.0440 0.02 . 1 . . . . . 36 VAL HB . 51323 1 270 . 1 . 1 36 36 VAL HG11 H 1 0.9300 0.02 . 2 . . . . . 36 VAL HG11 . 51323 1 271 . 1 . 1 36 36 VAL HG12 H 1 0.9300 0.02 . 2 . . . . . 36 VAL HG11 . 51323 1 272 . 1 . 1 36 36 VAL HG13 H 1 0.9300 0.02 . 2 . . . . . 36 VAL HG11 . 51323 1 273 . 1 . 1 36 36 VAL C C 13 176.9190 0.2 . 1 . . . . . 36 VAL C . 51323 1 274 . 1 . 1 36 36 VAL CA C 13 62.4600 0.2 . 1 . . . . . 36 VAL CA . 51323 1 275 . 1 . 1 36 36 VAL CB C 13 33.1060 0.2 . 1 . . . . . 36 VAL CB . 51323 1 276 . 1 . 1 36 36 VAL N N 15 123.2560 0.1 . 1 . . . . . 36 VAL N . 51323 1 277 . 1 . 1 37 37 GLY H H 1 8.8600 0.02 . 1 . . . . . 37 GLY H . 51323 1 278 . 1 . 1 37 37 GLY HA2 H 1 3.9550 0.02 . 2 . . . . . 37 GLY HA2 . 51323 1 279 . 1 . 1 37 37 GLY C C 13 174.8070 0.2 . 1 . . . . . 37 GLY C . 51323 1 280 . 1 . 1 37 37 GLY CA C 13 45.5940 0.2 . 1 . . . . . 37 GLY CA . 51323 1 281 . 1 . 1 37 37 GLY N N 15 114.6130 0.1 . 1 . . . . . 37 GLY N . 51323 1 282 . 1 . 1 38 38 GLY H H 1 8.4140 0.02 . 1 . . . . . 38 GLY H . 51323 1 283 . 1 . 1 38 38 GLY HA2 H 1 3.9500 0.02 . 2 . . . . . 38 GLY HA2 . 51323 1 284 . 1 . 1 38 38 GLY C C 13 173.6810 0.2 . 1 . . . . . 38 GLY C . 51323 1 285 . 1 . 1 38 38 GLY CA C 13 45.0710 0.2 . 1 . . . . . 38 GLY CA . 51323 1 286 . 1 . 1 38 38 GLY N N 15 107.9920 0.1 . 1 . . . . . 38 GLY N . 51323 1 287 . 1 . 1 39 39 VAL H H 1 8.0070 0.02 . 1 . . . . . 39 VAL H . 51323 1 288 . 1 . 1 39 39 VAL HA H 1 4.1630 0.02 . 1 . . . . . 39 VAL HA . 51323 1 289 . 1 . 1 39 39 VAL HB H 1 2.0370 0.02 . 1 . . . . . 39 VAL HB . 51323 1 290 . 1 . 1 39 39 VAL HG11 H 1 0.9070 0.02 . 2 . . . . . 39 VAL HG11 . 51323 1 291 . 1 . 1 39 39 VAL HG12 H 1 0.9070 0.02 . 2 . . . . . 39 VAL HG11 . 51323 1 292 . 1 . 1 39 39 VAL HG13 H 1 0.9070 0.02 . 2 . . . . . 39 VAL HG11 . 51323 1 293 . 1 . 1 39 39 VAL C C 13 175.7070 0.2 . 1 . . . . . 39 VAL C . 51323 1 294 . 1 . 1 39 39 VAL CA C 13 61.9020 0.2 . 1 . . . . . 39 VAL CA . 51323 1 295 . 1 . 1 39 39 VAL CB C 13 33.3260 0.2 . 1 . . . . . 39 VAL CB . 51323 1 296 . 1 . 1 39 39 VAL N N 15 119.9660 0.1 . 1 . . . . . 39 VAL N . 51323 1 297 . 1 . 1 40 40 VAL H H 1 8.5050 0.02 . 1 . . . . . 40 VAL H . 51323 1 298 . 1 . 1 40 40 VAL HA H 1 4.1210 0.02 . 1 . . . . . 40 VAL HA . 51323 1 299 . 1 . 1 40 40 VAL HB H 1 1.9700 0.02 . 1 . . . . . 40 VAL HB . 51323 1 300 . 1 . 1 40 40 VAL HG11 H 1 0.8880 0.02 . 2 . . . . . 40 VAL HG11 . 51323 1 301 . 1 . 1 40 40 VAL HG12 H 1 0.8880 0.02 . 2 . . . . . 40 VAL HG11 . 51323 1 302 . 1 . 1 40 40 VAL HG13 H 1 0.8880 0.02 . 2 . . . . . 40 VAL HG11 . 51323 1 303 . 1 . 1 40 40 VAL C C 13 176.0740 0.2 . 1 . . . . . 40 VAL C . 51323 1 304 . 1 . 1 40 40 VAL CA C 13 62.3660 0.2 . 1 . . . . . 40 VAL CA . 51323 1 305 . 1 . 1 40 40 VAL CB C 13 32.6330 0.2 . 1 . . . . . 40 VAL CB . 51323 1 306 . 1 . 1 40 40 VAL N N 15 126.2910 0.1 . 1 . . . . . 40 VAL N . 51323 1 307 . 1 . 1 41 41 ILE H H 1 8.5530 0.02 . 1 . . . . . 41 ILE H . 51323 1 308 . 1 . 1 41 41 ILE HA H 1 4.1690 0.02 . 1 . . . . . 41 ILE HA . 51323 1 309 . 1 . 1 41 41 ILE HB H 1 1.8680 0.02 . 1 . . . . . 41 ILE HB . 51323 1 310 . 1 . 1 41 41 ILE C C 13 175.7820 0.2 . 1 . . . . . 41 ILE C . 51323 1 311 . 1 . 1 41 41 ILE CA C 13 60.5050 0.2 . 1 . . . . . 41 ILE CA . 51323 1 312 . 1 . 1 41 41 ILE CB C 13 38.4640 0.2 . 1 . . . . . 41 ILE CB . 51323 1 313 . 1 . 1 41 41 ILE N N 15 127.6740 0.1 . 1 . . . . . 41 ILE N . 51323 1 314 . 1 . 1 42 42 ALA H H 1 8.7130 0.02 . 1 . . . . . 42 ALA H . 51323 1 315 . 1 . 1 42 42 ALA HA H 1 4.3190 0.02 . 1 . . . . . 42 ALA HA . 51323 1 316 . 1 . 1 42 42 ALA HB1 H 1 1.4030 0.02 . 1 . . . . . 42 ALA HB1 . 51323 1 317 . 1 . 1 42 42 ALA HB2 H 1 1.4030 0.02 . 1 . . . . . 42 ALA HB1 . 51323 1 318 . 1 . 1 42 42 ALA HB3 H 1 1.4030 0.02 . 1 . . . . . 42 ALA HB1 . 51323 1 319 . 1 . 1 42 42 ALA CA C 13 51.5660 0.2 . 1 . . . . . 42 ALA CA . 51323 1 320 . 1 . 1 42 42 ALA CB C 13 18.8780 0.2 . 1 . . . . . 42 ALA CB . 51323 1 321 . 1 . 1 42 42 ALA N N 15 130.3410 0.1 . 1 . . . . . 42 ALA N . 51323 1 stop_ save_