################################### # 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 51286 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Msl2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51286 1 2 '3D HNCO' . . . 51286 1 3 '3D HNCACO' . . . 51286 1 4 '3D HNCACB' . . . 51286 1 5 '3D CBCA(CO)NH' . . . 51286 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 . . 51286 1 2 $software_2 . . 51286 1 3 $software_3 . . 51286 1 4 $software_4 . . 51286 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 SER CA C 13 58.319 0.00 . 1 . . . . . 615 S CA . 51286 1 2 . 1 . 1 1 1 SER CB C 13 63.954 0.00 . 1 . . . . . 615 S CB . 51286 1 3 . 1 . 1 2 2 GLY H H 1 8.227 0.01 . 1 . . . . . 616 G H . 51286 1 4 . 1 . 1 2 2 GLY C C 13 173.838 0.01 . 1 . . . . . 616 G C . 51286 1 5 . 1 . 1 2 2 GLY CA C 13 45.239 0.09 . 1 . . . . . 616 G CA . 51286 1 6 . 1 . 1 2 2 GLY N N 15 109.107 0.10 . 1 . . . . . 616 G N . 51286 1 7 . 1 . 1 3 3 SER H H 1 8.363 0.00 . 1 . . . . . 617 S H . 51286 1 8 . 1 . 1 3 3 SER HA H 1 4.562 0.00 . 1 . . . . . 617 S HA . 51286 1 9 . 1 . 1 3 3 SER HB2 H 1 3.959 0.00 . 2 . . . . . 617 S HB . 51286 1 10 . 1 . 1 3 3 SER HB3 H 1 3.959 0.00 . 2 . . . . . 617 S HB . 51286 1 11 . 1 . 1 3 3 SER C C 13 174.516 0.01 . 1 . . . . . 617 S C . 51286 1 12 . 1 . 1 3 3 SER CA C 13 58.225 0.01 . 1 . . . . . 617 S CA . 51286 1 13 . 1 . 1 3 3 SER CB C 13 63.927 0.01 . 1 . . . . . 617 S CB . 51286 1 14 . 1 . 1 3 3 SER N N 15 116.051 0.03 . 1 . . . . . 617 S N . 51286 1 15 . 1 . 1 4 4 ILE H H 1 8.225 0.01 . 1 . . . . . 618 I H . 51286 1 16 . 1 . 1 4 4 ILE HA H 1 4.241 0.02 . 1 . . . . . 618 I HA . 51286 1 17 . 1 . 1 4 4 ILE HB H 1 1.872 0.00 . 1 . . . . . 618 I HB . 51286 1 18 . 1 . 1 4 4 ILE C C 13 176.141 0.00 . 1 . . . . . 618 I C . 51286 1 19 . 1 . 1 4 4 ILE CA C 13 61.142 0.02 . 1 . . . . . 618 I CA . 51286 1 20 . 1 . 1 4 4 ILE CB C 13 38.922 0.03 . 1 . . . . . 618 I CB . 51286 1 21 . 1 . 1 4 4 ILE N N 15 122.664 0.05 . 1 . . . . . 618 I N . 51286 1 22 . 1 . 1 5 5 SER H H 1 8.369 0.01 . 1 . . . . . 619 S H . 51286 1 23 . 1 . 1 5 5 SER HA H 1 4.450 0.02 . 1 . . . . . 619 S HA . 51286 1 24 . 1 . 1 5 5 SER HB2 H 1 3.905 0.00 . 2 . . . . . 619 S HB2 . 51286 1 25 . 1 . 1 5 5 SER HB3 H 1 3.795 0.02 . 2 . . . . . 619 S HB3 . 51286 1 26 . 1 . 1 5 5 SER C C 13 174.260 0.00 . 1 . . . . . 619 S C . 51286 1 27 . 1 . 1 5 5 SER CA C 13 57.981 0.03 . 1 . . . . . 619 S CA . 51286 1 28 . 1 . 1 5 5 SER CB C 13 63.770 0.02 . 1 . . . . . 619 S CB . 51286 1 29 . 1 . 1 5 5 SER N N 15 120.046 0.05 . 1 . . . . . 619 S N . 51286 1 30 . 1 . 1 6 6 LEU H H 1 8.371 0.01 . 1 . . . . . 620 L H . 51286 1 31 . 1 . 1 6 6 LEU HA H 1 4.435 0.04 . 1 . . . . . 620 L HA . 51286 1 32 . 1 . 1 6 6 LEU HB2 H 1 1.582 0.02 . 2 . . . . . 620 L HB . 51286 1 33 . 1 . 1 6 6 LEU HB3 H 1 1.582 0.02 . 2 . . . . . 620 L HB . 51286 1 34 . 1 . 1 6 6 LEU C C 13 176.992 0.01 . 1 . . . . . 620 L C . 51286 1 35 . 1 . 1 6 6 LEU CA C 13 55.175 0.05 . 1 . . . . . 620 L CA . 51286 1 36 . 1 . 1 6 6 LEU CB C 13 42.329 0.03 . 1 . . . . . 620 L CB . 51286 1 37 . 1 . 1 6 6 LEU N N 15 125.317 0.05 . 1 . . . . . 620 L N . 51286 1 38 . 1 . 1 7 7 VAL H H 1 8.022 0.01 . 1 . . . . . 621 V H . 51286 1 39 . 1 . 1 7 7 VAL HA H 1 4.403 0.01 . 1 . . . . . 621 V HA . 51286 1 40 . 1 . 1 7 7 VAL HB H 1 2.032 0.01 . 1 . . . . . 621 V HB . 51286 1 41 . 1 . 1 7 7 VAL HG11 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 42 . 1 . 1 7 7 VAL HG12 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 43 . 1 . 1 7 7 VAL HG13 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 44 . 1 . 1 7 7 VAL HG21 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 45 . 1 . 1 7 7 VAL HG22 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 46 . 1 . 1 7 7 VAL HG23 H 1 0.915 0.00 . 2 . . . . . 621 V HG . 51286 1 47 . 1 . 1 7 7 VAL C C 13 174.284 0.00 . 1 . . . . . 621 V C . 51286 1 48 . 1 . 1 7 7 VAL CA C 13 59.786 0.00 . 1 . . . . . 621 V CA . 51286 1 49 . 1 . 1 7 7 VAL CB C 13 32.683 0.00 . 1 . . . . . 621 V CB . 51286 1 50 . 1 . 1 7 7 VAL N N 15 122.373 0.09 . 1 . . . . . 621 V N . 51286 1 51 . 1 . 1 8 8 PRO C C 13 176.782 0.02 . 1 . . . . . 622 P C . 51286 1 52 . 1 . 1 9 9 LEU H H 1 8.296 0.00 . 1 . . . . . 623 L H . 51286 1 53 . 1 . 1 9 9 LEU HA H 1 4.318 0.06 . 1 . . . . . 623 L HA . 51286 1 54 . 1 . 1 9 9 LEU C C 13 177.296 0.03 . 1 . . . . . 623 L C . 51286 1 55 . 1 . 1 9 9 LEU CA C 13 55.219 0.00 . 1 . . . . . 623 L CA . 51286 1 56 . 1 . 1 9 9 LEU CB C 13 42.579 0.00 . 1 . . . . . 623 L CB . 51286 1 57 . 1 . 1 9 9 LEU N N 15 122.459 0.02 . 1 . . . . . 623 L N . 51286 1 58 . 1 . 1 10 10 ASN H H 1 8.361 0.01 . 1 . . . . . 624 N H . 51286 1 59 . 1 . 1 10 10 ASN HA H 1 4.669 0.01 . 1 . . . . . 624 N HA . 51286 1 60 . 1 . 1 10 10 ASN HB2 H 1 2.760 0.03 . 2 . . . . . 624 N HB . 51286 1 61 . 1 . 1 10 10 ASN HB3 H 1 2.760 0.03 . 2 . . . . . 624 N HB . 51286 1 62 . 1 . 1 10 10 ASN C C 13 174.817 0.09 . 1 . . . . . 624 N C . 51286 1 63 . 1 . 1 10 10 ASN CA C 13 53.132 0.00 . 1 . . . . . 624 N CA . 51286 1 64 . 1 . 1 10 10 ASN CB C 13 38.858 0.00 . 1 . . . . . 624 N CB . 51286 1 65 . 1 . 1 10 10 ASN N N 15 118.825 0.21 . 1 . . . . . 624 N N . 51286 1 66 . 1 . 1 11 11 ASN H H 1 8.353 0.01 . 1 . . . . . 625 N H . 51286 1 67 . 1 . 1 11 11 ASN HA H 1 4.974 0.01 . 1 . . . . . 625 N HA . 51286 1 68 . 1 . 1 11 11 ASN HB2 H 1 2.806 0.00 . 2 . . . . . 625 N HB . 51286 1 69 . 1 . 1 11 11 ASN HB3 H 1 2.806 0.00 . 2 . . . . . 625 N HB . 51286 1 70 . 1 . 1 11 11 ASN C C 13 175.444 0.00 . 1 . . . . . 625 N C . 51286 1 71 . 1 . 1 11 11 ASN CA C 13 53.186 0.00 . 1 . . . . . 625 N CA . 51286 1 72 . 1 . 1 11 11 ASN CB C 13 38.835 0.00 . 1 . . . . . 625 N CB . 51286 1 73 . 1 . 1 11 11 ASN N N 15 118.957 0.10 . 1 . . . . . 625 N N . 51286 1 74 . 1 . 1 12 12 LEU H H 1 8.153 0.00 . 1 . . . . . 626 L H . 51286 1 75 . 1 . 1 12 12 LEU HA H 1 4.293 0.00 . 1 . . . . . 626 L HA . 51286 1 76 . 1 . 1 12 12 LEU HB2 H 1 1.622 0.01 . 2 . . . . . 626 L HB . 51286 1 77 . 1 . 1 12 12 LEU HB3 H 1 1.622 0.01 . 2 . . . . . 626 L HB . 51286 1 78 . 1 . 1 12 12 LEU HD11 H 1 0.867 0.00 . 2 . . . . . 626 L HD1 . 51286 1 79 . 1 . 1 12 12 LEU HD12 H 1 0.867 0.00 . 2 . . . . . 626 L HD1 . 51286 1 80 . 1 . 1 12 12 LEU HD13 H 1 0.867 0.00 . 2 . . . . . 626 L HD1 . 51286 1 81 . 1 . 1 12 12 LEU C C 13 177.690 0.01 . 1 . . . . . 626 L C . 51286 1 82 . 1 . 1 12 12 LEU CA C 13 55.774 0.00 . 1 . . . . . 626 L CA . 51286 1 83 . 1 . 1 12 12 LEU CB C 13 42.109 0.00 . 1 . . . . . 626 L CB . 51286 1 84 . 1 . 1 12 12 LEU N N 15 121.929 0.04 . 1 . . . . . 626 L N . 51286 1 85 . 1 . 1 13 13 GLN H H 1 8.282 0.02 . 1 . . . . . 627 Q H . 51286 1 86 . 1 . 1 13 13 GLN HA H 1 4.272 0.01 . 1 . . . . . 627 Q HA . 51286 1 87 . 1 . 1 13 13 GLN C C 13 176.278 0.02 . 1 . . . . . 627 Q C . 51286 1 88 . 1 . 1 13 13 GLN CA C 13 56.199 0.00 . 1 . . . . . 627 Q CA . 51286 1 89 . 1 . 1 13 13 GLN CB C 13 29.145 0.00 . 1 . . . . . 627 Q CB . 51286 1 90 . 1 . 1 13 13 GLN N N 15 120.295 0.16 . 1 . . . . . 627 Q N . 51286 1 91 . 1 . 1 14 14 GLN H H 1 8.303 0.01 . 1 . . . . . 628 Q H . 51286 1 92 . 1 . 1 14 14 GLN HA H 1 4.306 0.02 . 1 . . . . . 628 Q HA . 51286 1 93 . 1 . 1 14 14 GLN C C 13 176.146 0.00 . 1 . . . . . 628 Q C . 51286 1 94 . 1 . 1 14 14 GLN CA C 13 56.100 0.00 . 1 . . . . . 628 Q CA . 51286 1 95 . 1 . 1 14 14 GLN CB C 13 29.464 0.00 . 1 . . . . . 628 Q CB . 51286 1 96 . 1 . 1 14 14 GLN N N 15 120.848 0.12 . 1 . . . . . 628 Q N . 51286 1 97 . 1 . 1 15 15 SER H H 1 8.262 0.02 . 1 . . . . . 629 S H . 51286 1 98 . 1 . 1 15 15 SER HA H 1 4.380 0.00 . 1 . . . . . 629 S HA . 51286 1 99 . 1 . 1 15 15 SER HB2 H 1 3.849 0.00 . 2 . . . . . 629 S HB . 51286 1 100 . 1 . 1 15 15 SER HB3 H 1 3.849 0.00 . 2 . . . . . 629 S HB . 51286 1 101 . 1 . 1 15 15 SER C C 13 174.437 0.03 . 1 . . . . . 629 S C . 51286 1 102 . 1 . 1 15 15 SER CA C 13 58.515 0.06 . 1 . . . . . 629 S CA . 51286 1 103 . 1 . 1 15 15 SER CB C 13 63.803 0.03 . 1 . . . . . 629 S CB . 51286 1 104 . 1 . 1 15 15 SER N N 15 116.362 0.10 . 1 . . . . . 629 S N . 51286 1 105 . 1 . 1 16 16 GLN H H 1 8.292 0.00 . 1 . . . . . 630 Q H . 51286 1 106 . 1 . 1 16 16 GLN HA H 1 4.295 0.02 . 1 . . . . . 630 Q HA . 51286 1 107 . 1 . 1 16 16 GLN C C 13 175.394 0.01 . 1 . . . . . 630 Q C . 51286 1 108 . 1 . 1 16 16 GLN CA C 13 56.020 0.05 . 1 . . . . . 630 Q CA . 51286 1 109 . 1 . 1 16 16 GLN CB C 13 29.553 0.03 . 1 . . . . . 630 Q CB . 51286 1 110 . 1 . 1 16 16 GLN N N 15 121.463 0.13 . 1 . . . . . 630 Q N . 51286 1 111 . 1 . 1 17 17 HIS H H 1 8.311 0.03 . 1 . . . . . 631 H H . 51286 1 112 . 1 . 1 17 17 HIS HA H 1 4.572 0.00 . 1 . . . . . 631 H HA . 51286 1 113 . 1 . 1 17 17 HIS HB2 H 1 2.974 0.00 . 2 . . . . . 631 H HB . 51286 1 114 . 1 . 1 17 17 HIS HB3 H 1 2.974 0.00 . 2 . . . . . 631 H HB . 51286 1 115 . 1 . 1 17 17 HIS C C 13 172.357 0.00 . 1 . . . . . 631 H C . 51286 1 116 . 1 . 1 17 17 HIS N N 15 119.795 0.02 . 1 . . . . . 631 H N . 51286 1 117 . 1 . 1 18 18 PRO C C 13 176.618 0.00 . 1 . . . . . 632 P C . 51286 1 118 . 1 . 1 18 18 PRO CA C 13 63.206 0.04 . 1 . . . . . 632 P CA . 51286 1 119 . 1 . 1 18 18 PRO CB C 13 32.210 0.02 . 1 . . . . . 632 P CB . 51286 1 120 . 1 . 1 19 19 LEU H H 1 8.433 0.02 . 1 . . . . . 633 L H . 51286 1 121 . 1 . 1 19 19 LEU HA H 1 4.380 0.03 . 1 . . . . . 633 L HA . 51286 1 122 . 1 . 1 19 19 LEU HB2 H 1 1.597 0.01 . 2 . . . . . 633 L HB . 51286 1 123 . 1 . 1 19 19 LEU HB3 H 1 1.597 0.01 . 2 . . . . . 633 L HB . 51286 1 124 . 1 . 1 19 19 LEU C C 13 177.078 0.01 . 1 . . . . . 633 L C . 51286 1 125 . 1 . 1 19 19 LEU CA C 13 55.350 0.05 . 1 . . . . . 633 L CA . 51286 1 126 . 1 . 1 19 19 LEU CB C 13 42.397 0.02 . 1 . . . . . 633 L CB . 51286 1 127 . 1 . 1 19 19 LEU N N 15 122.770 0.11 . 1 . . . . . 633 L N . 51286 1 128 . 1 . 1 20 20 VAL H H 1 8.113 0.01 . 1 . . . . . 634 V H . 51286 1 129 . 1 . 1 20 20 VAL HA H 1 4.075 0.02 . 1 . . . . . 634 V HA . 51286 1 130 . 1 . 1 20 20 VAL HB H 1 2.007 0.00 . 1 . . . . . 634 V HB . 51286 1 131 . 1 . 1 20 20 VAL HG11 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 132 . 1 . 1 20 20 VAL HG12 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 133 . 1 . 1 20 20 VAL HG13 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 134 . 1 . 1 20 20 VAL HG21 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 135 . 1 . 1 20 20 VAL HG22 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 136 . 1 . 1 20 20 VAL HG23 H 1 0.903 0.00 . 2 . . . . . 634 V HG . 51286 1 137 . 1 . 1 20 20 VAL C C 13 175.534 0.01 . 1 . . . . . 634 V C . 51286 1 138 . 1 . 1 20 20 VAL CA C 13 62.108 0.03 . 1 . . . . . 634 V CA . 51286 1 139 . 1 . 1 20 20 VAL CB C 13 32.844 0.02 . 1 . . . . . 634 V CB . 51286 1 140 . 1 . 1 20 20 VAL N N 15 122.285 0.12 . 1 . . . . . 634 V N . 51286 1 141 . 1 . 1 21 21 LEU H H 1 8.333 0.02 . 1 . . . . . 635 L H . 51286 1 142 . 1 . 1 21 21 LEU HA H 1 4.302 0.14 . 1 . . . . . 635 L HA . 51286 1 143 . 1 . 1 21 21 LEU HB2 H 1 1.574 0.00 . 2 . . . . . 635 L HB . 51286 1 144 . 1 . 1 21 21 LEU HB3 H 1 1.574 0.00 . 2 . . . . . 635 L HB . 51286 1 145 . 1 . 1 21 21 LEU C C 13 176.896 0.01 . 1 . . . . . 635 L C . 51286 1 146 . 1 . 1 21 21 LEU CA C 13 54.927 0.00 . 1 . . . . . 635 L CA . 51286 1 147 . 1 . 1 21 21 LEU CB C 13 42.471 0.00 . 1 . . . . . 635 L CB . 51286 1 148 . 1 . 1 21 21 LEU N N 15 126.899 0.24 . 1 . . . . . 635 L N . 51286 1 149 . 1 . 1 22 22 VAL H H 1 8.210 0.04 . 1 . . . . . 636 V H . 51286 1 150 . 1 . 1 22 22 VAL HA H 1 4.470 0.14 . 1 . . . . . 636 V HA . 51286 1 151 . 1 . 1 22 22 VAL HB H 1 2.002 0.01 . 1 . . . . . 636 V HB . 51286 1 152 . 1 . 1 22 22 VAL C C 13 175.767 0.00 . 1 . . . . . 636 V C . 51286 1 153 . 1 . 1 22 22 VAL CA C 13 62.225 0.02 . 1 . . . . . 636 V CA . 51286 1 154 . 1 . 1 22 22 VAL CB C 13 32.826 0.02 . 1 . . . . . 636 V CB . 51286 1 155 . 1 . 1 22 22 VAL N N 15 121.846 0.29 . 1 . . . . . 636 V N . 51286 1 156 . 1 . 1 23 23 GLN H H 1 8.493 0.01 . 1 . . . . . 637 Q H . 51286 1 157 . 1 . 1 23 23 GLN HA H 1 4.352 0.04 . 1 . . . . . 637 Q HA . 51286 1 158 . 1 . 1 23 23 GLN HB2 H 1 2.054 0.01 . 2 . . . . . 637 Q HB . 51286 1 159 . 1 . 1 23 23 GLN HB3 H 1 2.054 0.01 . 2 . . . . . 637 Q HB . 51286 1 160 . 1 . 1 23 23 GLN C C 13 175.637 0.04 . 1 . . . . . 637 Q C . 51286 1 161 . 1 . 1 23 23 GLN CA C 13 55.545 0.00 . 1 . . . . . 637 Q CA . 51286 1 162 . 1 . 1 23 23 GLN CB C 13 29.756 0.00 . 1 . . . . . 637 Q CB . 51286 1 163 . 1 . 1 23 23 GLN N N 15 124.290 0.21 . 1 . . . . . 637 Q N . 51286 1 164 . 1 . 1 24 24 ASN H H 1 8.451 0.01 . 1 . . . . . 638 N H . 51286 1 165 . 1 . 1 24 24 ASN HA H 1 4.685 0.02 . 1 . . . . . 638 N HA . 51286 1 166 . 1 . 1 24 24 ASN C C 13 175.621 0.01 . 1 . . . . . 638 N C . 51286 1 167 . 1 . 1 24 24 ASN N N 15 120.185 0.24 . 1 . . . . . 638 N N . 51286 1 168 . 1 . 1 25 25 GLU H H 1 8.667 0.03 . 1 . . . . . 639 E H . 51286 1 169 . 1 . 1 25 25 GLU HA H 1 4.092 0.24 . 1 . . . . . 639 E HA . 51286 1 170 . 1 . 1 25 25 GLU C C 13 176.691 0.00 . 1 . . . . . 639 E C . 51286 1 171 . 1 . 1 25 25 GLU N N 15 121.115 0.08 . 1 . . . . . 639 E N . 51286 1 172 . 1 . 1 26 26 LYS H H 1 8.202 0.01 . 1 . . . . . 640 K H . 51286 1 173 . 1 . 1 26 26 LYS HA H 1 4.281 0.02 . 1 . . . . . 640 K HA . 51286 1 174 . 1 . 1 26 26 LYS C C 13 176.974 0.00 . 1 . . . . . 640 K C . 51286 1 175 . 1 . 1 26 26 LYS CA C 13 56.770 0.00 . 1 . . . . . 640 K CA . 51286 1 176 . 1 . 1 26 26 LYS CB C 13 32.827 0.00 . 1 . . . . . 640 K CB . 51286 1 177 . 1 . 1 26 26 LYS N N 15 120.629 0.05 . 1 . . . . . 640 K N . 51286 1 178 . 1 . 1 27 27 GLY H H 1 8.240 0.06 . 1 . . . . . 641 G H . 51286 1 179 . 1 . 1 27 27 GLY HA2 H 1 3.904 0.01 . 1 . . . . . 641 G HA . 51286 1 180 . 1 . 1 27 27 GLY HA3 H 1 3.904 0.01 . 1 . . . . . 641 G HA . 51286 1 181 . 1 . 1 27 27 GLY C C 13 173.972 0.01 . 1 . . . . . 641 G C . 51286 1 182 . 1 . 1 27 27 GLY CA C 13 45.252 0.00 . 1 . . . . . 641 G CA . 51286 1 183 . 1 . 1 27 27 GLY N N 15 109.306 0.23 . 1 . . . . . 641 G N . 51286 1 184 . 1 . 1 28 28 GLU H H 1 8.128 0.05 . 1 . . . . . 642 E H . 51286 1 185 . 1 . 1 28 28 GLU HA H 1 4.259 0.04 . 1 . . . . . 642 E HA . 51286 1 186 . 1 . 1 28 28 GLU C C 13 176.284 0.02 . 1 . . . . . 642 E C . 51286 1 187 . 1 . 1 28 28 GLU CA C 13 56.437 0.08 . 1 . . . . . 642 E CA . 51286 1 188 . 1 . 1 28 28 GLU CB C 13 30.362 0.03 . 1 . . . . . 642 E CB . 51286 1 189 . 1 . 1 28 28 GLU N N 15 120.252 0.33 . 1 . . . . . 642 E N . 51286 1 190 . 1 . 1 29 29 TYR H H 1 8.366 0.01 . 1 . . . . . 643 Y H . 51286 1 191 . 1 . 1 29 29 TYR HA H 1 4.547 0.00 . 1 . . . . . 643 Y HA . 51286 1 192 . 1 . 1 29 29 TYR HB2 H 1 3.000 0.01 . 2 . . . . . 643 Y HB . 51286 1 193 . 1 . 1 29 29 TYR HB3 H 1 3.000 0.01 . 2 . . . . . 643 Y HB . 51286 1 194 . 1 . 1 29 29 TYR C C 13 175.842 0.03 . 1 . . . . . 643 Y C . 51286 1 195 . 1 . 1 29 29 TYR CA C 13 57.983 0.02 . 1 . . . . . 643 Y CA . 51286 1 196 . 1 . 1 29 29 TYR CB C 13 38.619 0.02 . 1 . . . . . 643 Y CB . 51286 1 197 . 1 . 1 29 29 TYR N N 15 121.522 0.12 . 1 . . . . . 643 Y N . 51286 1 198 . 1 . 1 30 30 GLN H H 1 8.245 0.01 . 1 . . . . . 644 Q H . 51286 1 199 . 1 . 1 30 30 GLN HA H 1 4.402 0.17 . 1 . . . . . 644 Q HA . 51286 1 200 . 1 . 1 30 30 GLN HB2 H 1 1.700 0.03 . 2 . . . . . 644 Q HB . 51286 1 201 . 1 . 1 30 30 GLN HB3 H 1 1.700 0.03 . 2 . . . . . 644 Q HB . 51286 1 202 . 1 . 1 30 30 GLN C C 13 175.791 0.05 . 1 . . . . . 644 Q C . 51286 1 203 . 1 . 1 30 30 GLN CA C 13 55.635 0.00 . 1 . . . . . 644 Q CA . 51286 1 204 . 1 . 1 30 30 GLN CB C 13 29.595 0.00 . 1 . . . . . 644 Q CB . 51286 1 205 . 1 . 1 30 30 GLN N N 15 123.603 0.08 . 1 . . . . . 644 Q N . 51286 1 206 . 1 . 1 31 31 GLY H H 1 7.852 0.01 . 1 . . . . . 645 G H . 51286 1 207 . 1 . 1 31 31 GLY HA2 H 1 3.834 0.01 . 1 . . . . . 645 G HA . 51286 1 208 . 1 . 1 31 31 GLY HA3 H 1 3.834 0.01 . 1 . . . . . 645 G HA . 51286 1 209 . 1 . 1 31 31 GLY C C 13 173.539 0.01 . 1 . . . . . 645 G C . 51286 1 210 . 1 . 1 31 31 GLY CA C 13 45.150 0.00 . 1 . . . . . 645 G CA . 51286 1 211 . 1 . 1 31 31 GLY N N 15 109.079 0.07 . 1 . . . . . 645 G N . 51286 1 212 . 1 . 1 32 32 PHE H H 1 8.013 0.02 . 1 . . . . . 646 F H . 51286 1 213 . 1 . 1 32 32 PHE HA H 1 4.597 0.00 . 1 . . . . . 646 F HA . 51286 1 214 . 1 . 1 32 32 PHE HB2 H 1 2.991 0.00 . 2 . . . . . 646 F HB . 51286 1 215 . 1 . 1 32 32 PHE HB3 H 1 2.991 0.00 . 2 . . . . . 646 F HB . 51286 1 216 . 1 . 1 32 32 PHE C C 13 175.350 0.00 . 1 . . . . . 646 F C . 51286 1 217 . 1 . 1 32 32 PHE CA C 13 57.497 0.00 . 1 . . . . . 646 F CA . 51286 1 218 . 1 . 1 32 32 PHE CB C 13 39.653 0.00 . 1 . . . . . 646 F CB . 51286 1 219 . 1 . 1 32 32 PHE N N 15 119.530 0.11 . 1 . . . . . 646 F N . 51286 1 220 . 1 . 1 33 33 ASN H H 1 8.367 0.01 . 1 . . . . . 647 N H . 51286 1 221 . 1 . 1 33 33 ASN HA H 1 4.625 0.01 . 1 . . . . . 647 N HA . 51286 1 222 . 1 . 1 33 33 ASN C C 13 174.804 0.00 . 1 . . . . . 647 N C . 51286 1 223 . 1 . 1 33 33 ASN CA C 13 53.129 0.00 . 1 . . . . . 647 N CA . 51286 1 224 . 1 . 1 33 33 ASN CB C 13 38.941 0.00 . 1 . . . . . 647 N CB . 51286 1 225 . 1 . 1 33 33 ASN N N 15 120.671 0.06 . 1 . . . . . 647 N N . 51286 1 226 . 1 . 1 34 34 ILE H H 1 7.905 0.01 . 1 . . . . . 648 I H . 51286 1 227 . 1 . 1 34 34 ILE HA H 1 4.067 0.00 . 1 . . . . . 648 I HA . 51286 1 228 . 1 . 1 34 34 ILE HB H 1 1.741 0.01 . 1 . . . . . 648 I HB . 51286 1 229 . 1 . 1 34 34 ILE C C 13 175.844 0.03 . 1 . . . . . 648 I C . 51286 1 230 . 1 . 1 34 34 ILE CA C 13 61.438 0.00 . 1 . . . . . 648 I CA . 51286 1 231 . 1 . 1 34 34 ILE N N 15 120.397 0.04 . 1 . . . . . 648 I N . 51286 1 232 . 1 . 1 35 35 PHE H H 1 8.342 0.00 . 1 . . . . . 649 F H . 51286 1 233 . 1 . 1 35 35 PHE HA H 1 4.508 0.01 . 1 . . . . . 649 F HA . 51286 1 234 . 1 . 1 35 35 PHE HB2 H 1 3.292 0.00 . 2 . . . . . 649 F HB2 . 51286 1 235 . 1 . 1 35 35 PHE HB3 H 1 3.014 0.00 . 2 . . . . . 649 F HB3 . 51286 1 236 . 1 . 1 35 35 PHE C C 13 175.725 0.00 . 1 . . . . . 649 F C . 51286 1 237 . 1 . 1 35 35 PHE CB C 13 39.280 0.00 . 1 . . . . . 649 F CB . 51286 1 238 . 1 . 1 35 35 PHE N N 15 122.800 0.02 . 1 . . . . . 649 F N . 51286 1 239 . 1 . 1 36 36 GLN H H 1 8.220 0.02 . 1 . . . . . 650 Q H . 51286 1 240 . 1 . 1 36 36 GLN HA H 1 4.248 0.01 . 1 . . . . . 650 Q HA . 51286 1 241 . 1 . 1 36 36 GLN HB2 H 1 1.861 0.00 . 2 . . . . . 650 Q HB . 51286 1 242 . 1 . 1 36 36 GLN HB3 H 1 1.861 0.00 . 2 . . . . . 650 Q HB . 51286 1 243 . 1 . 1 36 36 GLN C C 13 175.975 0.02 . 1 . . . . . 650 Q C . 51286 1 244 . 1 . 1 36 36 GLN CA C 13 55.828 0.04 . 1 . . . . . 650 Q CA . 51286 1 245 . 1 . 1 36 36 GLN CB C 13 29.531 0.01 . 1 . . . . . 650 Q CB . 51286 1 246 . 1 . 1 36 36 GLN N N 15 122.690 0.09 . 1 . . . . . 650 Q N . 51286 1 247 . 1 . 1 37 37 GLY H H 1 7.894 0.01 . 1 . . . . . 651 G H . 51286 1 248 . 1 . 1 37 37 GLY HA2 H 1 3.913 0.01 . 2 . . . . . 651 G HA . 51286 1 249 . 1 . 1 37 37 GLY HA3 H 1 3.913 0.01 . 2 . . . . . 651 G HA . 51286 1 250 . 1 . 1 37 37 GLY C C 13 173.832 0.00 . 1 . . . . . 651 G C . 51286 1 251 . 1 . 1 37 37 GLY CA C 13 45.259 0.01 . 1 . . . . . 651 G CA . 51286 1 252 . 1 . 1 37 37 GLY N N 15 109.674 0.14 . 1 . . . . . 651 G N . 51286 1 253 . 1 . 1 38 38 SER H H 1 8.181 0.02 . 1 . . . . . 652 S H . 51286 1 254 . 1 . 1 38 38 SER HA H 1 4.449 0.01 . 1 . . . . . 652 S HA . 51286 1 255 . 1 . 1 38 38 SER HB2 H 1 3.823 0.00 . 2 . . . . . 652 S HB . 51286 1 256 . 1 . 1 38 38 SER HB3 H 1 3.823 0.00 . 2 . . . . . 652 S HB . 51286 1 257 . 1 . 1 38 38 SER C C 13 174.133 0.28 . 1 . . . . . 652 S C . 51286 1 258 . 1 . 1 38 38 SER CA C 13 58.207 0.02 . 1 . . . . . 652 S CA . 51286 1 259 . 1 . 1 38 38 SER CB C 13 64.005 0.00 . 1 . . . . . 652 S CB . 51286 1 260 . 1 . 1 38 38 SER N N 15 115.652 0.04 . 1 . . . . . 652 S N . 51286 1 261 . 1 . 1 39 39 LYS H H 1 8.272 0.01 . 1 . . . . . 653 K H . 51286 1 262 . 1 . 1 39 39 LYS HA H 1 4.601 0.02 . 1 . . . . . 653 K HA . 51286 1 263 . 1 . 1 39 39 LYS HB2 H 1 1.717 0.04 . 2 . . . . . 653 K HB . 51286 1 264 . 1 . 1 39 39 LYS HB3 H 1 1.717 0.04 . 2 . . . . . 653 K HB . 51286 1 265 . 1 . 1 39 39 LYS C C 13 174.326 0.00 . 1 . . . . . 653 K C . 51286 1 266 . 1 . 1 39 39 LYS CA C 13 54.297 0.00 . 1 . . . . . 653 K CA . 51286 1 267 . 1 . 1 39 39 LYS CB C 13 32.759 0.00 . 1 . . . . . 653 K CB . 51286 1 268 . 1 . 1 39 39 LYS N N 15 124.271 0.08 . 1 . . . . . 653 K N . 51286 1 269 . 1 . 1 40 40 PRO HA H 1 4.541 0.00 . 1 . . . . . 654 P HA . 51286 1 270 . 1 . 1 40 40 PRO HB2 H 1 1.950 0.00 . 2 . . . . . 654 P HB . 51286 1 271 . 1 . 1 40 40 PRO HB3 H 1 1.950 0.00 . 2 . . . . . 654 P HB . 51286 1 272 . 1 . 1 40 40 PRO C C 13 176.706 0.02 . 1 . . . . . 654 P C . 51286 1 273 . 1 . 1 40 40 PRO CA C 13 63.125 0.04 . 1 . . . . . 654 P CA . 51286 1 274 . 1 . 1 40 40 PRO CB C 13 32.139 0.03 . 1 . . . . . 654 P CB . 51286 1 275 . 1 . 1 41 41 LEU H H 1 8.341 0.01 . 1 . . . . . 655 L H . 51286 1 276 . 1 . 1 41 41 LEU HA H 1 4.327 0.03 . 1 . . . . . 655 L HA . 51286 1 277 . 1 . 1 41 41 LEU HB2 H 1 1.619 0.01 . 2 . . . . . 655 L HB . 51286 1 278 . 1 . 1 41 41 LEU HB3 H 1 1.619 0.01 . 2 . . . . . 655 L HB . 51286 1 279 . 1 . 1 41 41 LEU C C 13 176.379 0.01 . 1 . . . . . 655 L C . 51286 1 280 . 1 . 1 41 41 LEU CA C 13 55.216 0.04 . 1 . . . . . 655 L CA . 51286 1 281 . 1 . 1 41 41 LEU CB C 13 42.344 0.04 . 1 . . . . . 655 L CB . 51286 1 282 . 1 . 1 41 41 LEU N N 15 122.670 0.09 . 1 . . . . . 655 L N . 51286 1 283 . 1 . 1 42 42 ASP H H 1 7.812 0.00 . 1 . . . . . 656 D H . 51286 1 284 . 1 . 1 42 42 ASP HA H 1 4.611 0.00 . 1 . . . . . 656 D HA . 51286 1 285 . 1 . 1 42 42 ASP C C 13 180.706 0.00 . 1 . . . . . 656 D C . 51286 1 286 . 1 . 1 42 42 ASP CA C 13 55.689 0.00 . 1 . . . . . 656 D CA . 51286 1 287 . 1 . 1 42 42 ASP CB C 13 42.226 0.00 . 1 . . . . . 656 D CB . 51286 1 288 . 1 . 1 42 42 ASP N N 15 126.141 0.00 . 1 . . . . . 656 D N . 51286 1 stop_ save_