################################### # 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 50734 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _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 '3D HNCACB' . . . 50734 1 2 '3D HNCO' . . . 50734 1 3 '3D HNCA' . . . 50734 1 4 '3D HBHA(CO)NH' . . . 50734 1 5 '3D HN(CO)CA' . . . 50734 1 6 '3D HN(CA)CO' . . . 50734 1 7 '3D HCCH-TOCSY' . . . 50734 1 8 '3D HCCH-COSY' . . . 50734 1 9 '3D 1H-15N TOCSY' . . . 50734 1 10 '3D 1H-15N NOESY' . . . 50734 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 . . 50734 1 2 $software_2 . . 50734 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 MET HA H 1 4.141 0.009 . 1 . . 717 . . 1 MET HA . 50734 1 2 . 1 . 1 1 1 MET HB2 H 1 2.184 0.003 . 1 . . 718 . . 1 MET HB2 . 50734 1 3 . 1 . 1 1 1 MET HB3 H 1 2.184 0.003 . 1 . . 719 . . 1 MET HB3 . 50734 1 4 . 1 . 1 1 1 MET C C 13 171.201 0.014 . 1 . . 674 . . 1 MET C . 50734 1 5 . 1 . 1 1 1 MET CA C 13 55.080 0.028 . 1 . . 673 . . 1 MET CA . 50734 1 6 . 1 . 1 1 1 MET CB C 13 32.193 0.019 . 1 . . 677 . . 1 MET CB . 50734 1 7 . 1 . 1 2 2 ALA H H 1 8.464 0.024 . 1 . . 64 . . 2 ALA H . 50734 1 8 . 1 . 1 2 2 ALA HA H 1 4.459 0.011 . 1 . . 676 . . 2 ALA HA . 50734 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB1 . 50734 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB2 . 50734 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.524 0.0 . 1 . . 675 . . 2 ALA HB3 . 50734 1 12 . 1 . 1 2 2 ALA C C 13 174.904 . . 1 . . 435 . . 2 ALA C . 50734 1 13 . 1 . 1 2 2 ALA CA C 13 50.506 0.042 . 1 . . 436 . . 2 ALA CA . 50734 1 14 . 1 . 1 2 2 ALA CB C 13 20.434 . . 1 . . 228 . . 2 ALA CB . 50734 1 15 . 1 . 1 2 2 ALA N N 15 123.797 0.045 . 1 . . 65 . . 2 ALA N . 50734 1 16 . 1 . 1 3 3 PRO HA H 1 4.615 0.003 . 1 . . 936 . . 3 PRO HA . 50734 1 17 . 1 . 1 3 3 PRO HB2 H 1 1.689 . . 2 . . 943 . . 3 PRO HB2 . 50734 1 18 . 1 . 1 3 3 PRO HB3 H 1 2.225 . . 2 . . 944 . . 3 PRO HB3 . 50734 1 19 . 1 . 1 3 3 PRO C C 13 177.236 . . 1 . . 633 . . 3 PRO C . 50734 1 20 . 1 . 1 3 3 PRO CA C 13 62.715 0.029 . 1 . . 632 . . 3 PRO CA . 50734 1 21 . 1 . 1 3 3 PRO CB C 13 31.967 . . 1 . . 635 . . 3 PRO CB . 50734 1 22 . 1 . 1 4 4 VAL H H 1 8.219 0.009 . 1 . . 529 . . 4 VAL H . 50734 1 23 . 1 . 1 4 4 VAL HA H 1 4.382 0.009 . 1 . . 937 . . 4 VAL HA . 50734 1 24 . 1 . 1 4 4 VAL HB H 1 1.717 0.005 . 1 . . 727 . . 4 VAL HB . 50734 1 25 . 1 . 1 4 4 VAL HG11 H 1 0.769 . . 1 . . 953 . . 4 VAL HG11 . 50734 1 26 . 1 . 1 4 4 VAL HG12 H 1 0.769 . . 1 . . 953 . . 4 VAL HG12 . 50734 1 27 . 1 . 1 4 4 VAL HG13 H 1 0.769 . . 1 . . 953 . . 4 VAL HG13 . 50734 1 28 . 1 . 1 4 4 VAL HG21 H 1 0.769 . . 1 . . 954 . . 4 VAL HG21 . 50734 1 29 . 1 . 1 4 4 VAL HG22 H 1 0.769 . . 1 . . 954 . . 4 VAL HG22 . 50734 1 30 . 1 . 1 4 4 VAL HG23 H 1 0.769 . . 1 . . 954 . . 4 VAL HG23 . 50734 1 31 . 1 . 1 4 4 VAL C C 13 174.099 0.009 . 1 . . 619 . . 4 VAL C . 50734 1 32 . 1 . 1 4 4 VAL CA C 13 61.669 0.019 . 1 . . 629 . . 4 VAL CA . 50734 1 33 . 1 . 1 4 4 VAL CB C 13 34.529 0.036 . 1 . . 634 . . 4 VAL CB . 50734 1 34 . 1 . 1 4 4 VAL N N 15 122.030 0.038 . 1 . . 528 . . 4 VAL N . 50734 1 35 . 1 . 1 5 5 GLN H H 1 8.651 0.011 . 1 . . 1 . . 5 GLN H . 50734 1 36 . 1 . 1 5 5 GLN HA H 1 4.908 0.002 . 1 . . 931 . . 5 GLN HA . 50734 1 37 . 1 . 1 5 5 GLN HB2 H 1 2.079 0.024 . 1 . . 728 . . 5 GLN HB2 . 50734 1 38 . 1 . 1 5 5 GLN HB3 H 1 2.079 0.024 . 1 . . 729 . . 5 GLN HB3 . 50734 1 39 . 1 . 1 5 5 GLN HE21 H 1 6.702 0.025 . 1 . . 138 . . 5 GLN HE21 . 50734 1 40 . 1 . 1 5 5 GLN HE22 H 1 7.342 0.025 . 1 . . 686 . . 5 GLN HE22 . 50734 1 41 . 1 . 1 5 5 GLN C C 13 175.182 0.026 . 1 . . 370 . . 5 GLN C . 50734 1 42 . 1 . 1 5 5 GLN CA C 13 54.220 0.055 . 1 . . 438 . . 5 GLN CA . 50734 1 43 . 1 . 1 5 5 GLN CB C 13 30.206 0.078 . 1 . . 284 . . 5 GLN CB . 50734 1 44 . 1 . 1 5 5 GLN CG C 13 33.572 0.069 . 1 . . 688 . . 5 GLN CG . 50734 1 45 . 1 . 1 5 5 GLN CD C 13 179.734 0.02 . 1 . . 689 . . 5 GLN CD . 50734 1 46 . 1 . 1 5 5 GLN N N 15 126.704 0.058 . 1 . . 2 . . 5 GLN N . 50734 1 47 . 1 . 1 5 5 GLN NE2 N 15 110.938 0.236 . 1 . . 687 . . 5 GLN NE2 . 50734 1 48 . 1 . 1 6 6 VAL H H 1 8.919 0.01 . 1 . . 70 . . 6 VAL H . 50734 1 49 . 1 . 1 6 6 VAL HA H 1 4.892 0.013 . 1 . . 737 . . 6 VAL HA . 50734 1 50 . 1 . 1 6 6 VAL HB H 1 1.752 0.015 . 1 . . 738 . . 6 VAL HB . 50734 1 51 . 1 . 1 6 6 VAL HG11 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG11 . 50734 1 52 . 1 . 1 6 6 VAL HG12 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG12 . 50734 1 53 . 1 . 1 6 6 VAL HG13 H 1 0.989 0.008 . 2 . . 926 . . 6 VAL HG13 . 50734 1 54 . 1 . 1 6 6 VAL HG21 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG21 . 50734 1 55 . 1 . 1 6 6 VAL HG22 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG22 . 50734 1 56 . 1 . 1 6 6 VAL HG23 H 1 0.677 0.01 . 2 . . 927 . . 6 VAL HG23 . 50734 1 57 . 1 . 1 6 6 VAL C C 13 173.716 0.023 . 1 . . 432 . . 6 VAL C . 50734 1 58 . 1 . 1 6 6 VAL CA C 13 61.496 0.034 . 1 . . 434 . . 6 VAL CA . 50734 1 59 . 1 . 1 6 6 VAL CB C 13 32.695 0.07 . 1 . . 259 . . 6 VAL CB . 50734 1 60 . 1 . 1 6 6 VAL N N 15 128.623 0.05 . 1 . . 71 . . 6 VAL N . 50734 1 61 . 1 . 1 7 7 HIS H H 1 9.097 0.005 . 1 . . 132 . . 7 HIS H . 50734 1 62 . 1 . 1 7 7 HIS HA H 1 5.959 0.01 . 1 . . 730 . . 7 HIS HA . 50734 1 63 . 1 . 1 7 7 HIS HB2 H 1 3.017 0.005 . 2 . . 731 . . 7 HIS HB2 . 50734 1 64 . 1 . 1 7 7 HIS HB3 H 1 2.701 0.022 . 2 . . 732 . . 7 HIS HB3 . 50734 1 65 . 1 . 1 7 7 HIS C C 13 174.822 0.013 . 1 . . 428 . . 7 HIS C . 50734 1 66 . 1 . 1 7 7 HIS CA C 13 54.442 0.037 . 1 . . 429 . . 7 HIS CA . 50734 1 67 . 1 . 1 7 7 HIS CB C 13 35.020 0.063 . 1 . . 266 . . 7 HIS CB . 50734 1 68 . 1 . 1 7 7 HIS N N 15 127.588 0.056 . 1 . . 133 . . 7 HIS N . 50734 1 69 . 1 . 1 8 8 VAL H H 1 7.940 0.007 . 1 . . 32 . . 8 VAL H . 50734 1 70 . 1 . 1 8 8 VAL HA H 1 5.349 0.014 . 1 . . 464 . . 8 VAL HA . 50734 1 71 . 1 . 1 8 8 VAL HB H 1 2.069 0.013 . 1 . . 465 . . 8 VAL HB . 50734 1 72 . 1 . 1 8 8 VAL HG11 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG11 . 50734 1 73 . 1 . 1 8 8 VAL HG12 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG12 . 50734 1 74 . 1 . 1 8 8 VAL HG13 H 1 0.377 0.006 . 2 . . 733 . . 8 VAL HG13 . 50734 1 75 . 1 . 1 8 8 VAL HG21 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG21 . 50734 1 76 . 1 . 1 8 8 VAL HG22 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG22 . 50734 1 77 . 1 . 1 8 8 VAL HG23 H 1 1.213 0.007 . 2 . . 734 . . 8 VAL HG23 . 50734 1 78 . 1 . 1 8 8 VAL C C 13 173.828 0.021 . 1 . . 431 . . 8 VAL C . 50734 1 79 . 1 . 1 8 8 VAL CA C 13 59.615 0.035 . 1 . . 377 . . 8 VAL CA . 50734 1 80 . 1 . 1 8 8 VAL CB C 13 34.044 0.07 . 1 . . 271 . . 8 VAL CB . 50734 1 81 . 1 . 1 8 8 VAL N N 15 124.998 0.045 . 1 . . 33 . . 8 VAL N . 50734 1 82 . 1 . 1 9 9 LEU H H 1 8.503 0.005 . 1 . . 40 . . 9 LEU H . 50734 1 83 . 1 . 1 9 9 LEU HA H 1 5.118 0.014 . 1 . . 466 . . 9 LEU HA . 50734 1 84 . 1 . 1 9 9 LEU HB2 H 1 1.859 0.001 . 2 . . 735 . . 9 LEU HB2 . 50734 1 85 . 1 . 1 9 9 LEU HB3 H 1 1.616 . . 2 . . 736 . . 9 LEU HB3 . 50734 1 86 . 1 . 1 9 9 LEU C C 13 175.610 0.02 . 1 . . 430 . . 9 LEU C . 50734 1 87 . 1 . 1 9 9 LEU CA C 13 53.201 0.041 . 1 . . 433 . . 9 LEU CA . 50734 1 88 . 1 . 1 9 9 LEU CB C 13 43.702 0.025 . 1 . . 233 . . 9 LEU CB . 50734 1 89 . 1 . 1 9 9 LEU N N 15 130.227 0.058 . 1 . . 41 . . 9 LEU N . 50734 1 90 . 1 . 1 10 10 TYR H H 1 9.290 0.016 . 1 . . 109 . . 10 TYR H . 50734 1 91 . 1 . 1 10 10 TYR HA H 1 5.628 . . 1 . . 467 . . 10 TYR HA . 50734 1 92 . 1 . 1 10 10 TYR C C 13 173.663 . . 1 . . 439 . . 10 TYR C . 50734 1 93 . 1 . 1 10 10 TYR CA C 13 54.379 0.017 . 1 . . 440 . . 10 TYR CA . 50734 1 94 . 1 . 1 10 10 TYR CB C 13 43.101 . . 1 . . 220 . . 10 TYR CB . 50734 1 95 . 1 . 1 10 10 TYR N N 15 121.919 0.044 . 1 . . 110 . . 10 TYR N . 50734 1 96 . 1 . 1 14 14 CYS C C 13 174.827 . . 1 . . 669 . . 14 CYS C . 50734 1 97 . 1 . 1 14 14 CYS CA C 13 59.336 0.053 . 1 . . 681 . . 14 CYS CA . 50734 1 98 . 1 . 1 15 15 GLY H H 1 8.139 0.005 . 1 . . 185 . . 15 GLY H . 50734 1 99 . 1 . 1 15 15 GLY HA2 H 1 4.328 . . 1 . . 998 . . 15 GLY HA2 . 50734 1 100 . 1 . 1 15 15 GLY C C 13 176.944 0.028 . 1 . . 668 . . 15 GLY C . 50734 1 101 . 1 . 1 15 15 GLY CA C 13 46.174 0.051 . 1 . . 661 . . 15 GLY CA . 50734 1 102 . 1 . 1 15 15 GLY N N 15 105.621 0.029 . 1 . . 186 . . 15 GLY N . 50734 1 103 . 1 . 1 16 16 TYR H H 1 7.540 0.011 . 1 . . 60 . . 16 TYR H . 50734 1 104 . 1 . 1 16 16 TYR C C 13 176.484 0.0 . 1 . . 660 . . 16 TYR C . 50734 1 105 . 1 . 1 16 16 TYR CA C 13 55.279 0.055 . 1 . . 663 . . 16 TYR CA . 50734 1 106 . 1 . 1 16 16 TYR CB C 13 36.237 0.087 . 1 . . 662 . . 16 TYR CB . 50734 1 107 . 1 . 1 16 16 TYR N N 15 115.202 0.033 . 1 . . 61 . . 16 TYR N . 50734 1 108 . 1 . 1 17 17 GLY H H 1 9.598 0.004 . 1 . . 678 . . 17 GLY H . 50734 1 109 . 1 . 1 17 17 GLY CA C 13 48.079 . . 1 . . 680 . . 17 GLY CA . 50734 1 110 . 1 . 1 17 17 GLY N N 15 113.085 0.009 . 1 . . 679 . . 17 GLY N . 50734 1 111 . 1 . 1 18 18 SER C C 13 177.186 . . 1 . . 399 . . 18 SER C . 50734 1 112 . 1 . 1 18 18 SER CA C 13 61.794 0.035 . 1 . . 401 . . 18 SER CA . 50734 1 113 . 1 . 1 18 18 SER CB C 13 62.186 . . 1 . . 400 . . 18 SER CB . 50734 1 114 . 1 . 1 19 19 ARG H H 1 7.353 0.01 . 1 . . 14 . . 19 ARG H . 50734 1 115 . 1 . 1 19 19 ARG HA H 1 4.046 0.012 . 1 . . 743 . . 19 ARG HA . 50734 1 116 . 1 . 1 19 19 ARG HB2 H 1 1.381 0.007 . 2 . . 750 . . 19 ARG HB2 . 50734 1 117 . 1 . 1 19 19 ARG HB3 H 1 1.763 0.005 . 2 . . 751 . . 19 ARG HB3 . 50734 1 118 . 1 . 1 19 19 ARG C C 13 179.911 0.017 . 1 . . 397 . . 19 ARG C . 50734 1 119 . 1 . 1 19 19 ARG CA C 13 58.158 0.083 . 1 . . 398 . . 19 ARG CA . 50734 1 120 . 1 . 1 19 19 ARG CB C 13 29.632 0.067 . 1 . . 232 . . 19 ARG CB . 50734 1 121 . 1 . 1 19 19 ARG N N 15 123.319 0.082 . 1 . . 15 . . 19 ARG N . 50734 1 122 . 1 . 1 20 20 TYR H H 1 7.844 0.007 . 1 . . 144 . . 20 TYR H . 50734 1 123 . 1 . 1 20 20 TYR HA H 1 4.101 0.008 . 1 . . 744 . . 20 TYR HA . 50734 1 124 . 1 . 1 20 20 TYR HB2 H 1 2.681 0.008 . 2 . . 746 . . 20 TYR HB2 . 50734 1 125 . 1 . 1 20 20 TYR HB3 H 1 2.260 0.008 . 2 . . 747 . . 20 TYR HB3 . 50734 1 126 . 1 . 1 20 20 TYR C C 13 175.762 0.018 . 1 . . 402 . . 20 TYR C . 50734 1 127 . 1 . 1 20 20 TYR CA C 13 62.433 0.036 . 1 . . 403 . . 20 TYR CA . 50734 1 128 . 1 . 1 20 20 TYR CB C 13 37.717 0.07 . 1 . . 215 . . 20 TYR CB . 50734 1 129 . 1 . 1 20 20 TYR N N 15 121.197 0.08 . 1 . . 145 . . 20 TYR N . 50734 1 130 . 1 . 1 21 21 ARG H H 1 8.126 0.015 . 1 . . 212 . . 21 ARG H . 50734 1 131 . 1 . 1 21 21 ARG HA H 1 3.575 0.012 . 1 . . 745 . . 21 ARG HA . 50734 1 132 . 1 . 1 21 21 ARG HB2 H 1 1.784 0.019 . 1 . . 748 . . 21 ARG HB2 . 50734 1 133 . 1 . 1 21 21 ARG HB3 H 1 1.784 0.019 . 1 . . 749 . . 21 ARG HB3 . 50734 1 134 . 1 . 1 21 21 ARG C C 13 179.227 0.016 . 1 . . 405 . . 21 ARG C . 50734 1 135 . 1 . 1 21 21 ARG CA C 13 59.222 0.077 . 1 . . 404 . . 21 ARG CA . 50734 1 136 . 1 . 1 21 21 ARG CB C 13 29.328 0.027 . 1 . . 254 . . 21 ARG CB . 50734 1 137 . 1 . 1 21 21 ARG N N 15 118.505 0.039 . 1 . . 213 . . 21 ARG N . 50734 1 138 . 1 . 1 22 22 SER H H 1 7.884 0.013 . 1 . . 90 . . 22 SER H . 50734 1 139 . 1 . 1 22 22 SER HA H 1 4.164 0.01 . 1 . . 755 . . 22 SER HA . 50734 1 140 . 1 . 1 22 22 SER HB2 H 1 3.891 0.002 . 2 . . 756 . . 22 SER HB2 . 50734 1 141 . 1 . 1 22 22 SER HB3 H 1 3.826 0.003 . 2 . . 757 . . 22 SER HB3 . 50734 1 142 . 1 . 1 22 22 SER C C 13 176.837 . . 1 . . 375 . . 22 SER C . 50734 1 143 . 1 . 1 22 22 SER CA C 13 61.564 0.042 . 1 . . 406 . . 22 SER CA . 50734 1 144 . 1 . 1 22 22 SER CB C 13 62.655 0.022 . 1 . . 253 . . 22 SER CB . 50734 1 145 . 1 . 1 22 22 SER N N 15 113.842 0.066 . 1 . . 91 . . 22 SER N . 50734 1 146 . 1 . 1 23 23 LEU H H 1 7.522 0.005 . 1 . . 26 . . 23 LEU H . 50734 1 147 . 1 . 1 23 23 LEU HA H 1 4.222 0.008 . 1 . . 754 . . 23 LEU HA . 50734 1 148 . 1 . 1 23 23 LEU HB2 H 1 1.643 0.019 . 2 . . 752 . . 23 LEU HB2 . 50734 1 149 . 1 . 1 23 23 LEU HB3 H 1 2.097 0.013 . 2 . . 753 . . 23 LEU HB3 . 50734 1 150 . 1 . 1 23 23 LEU C C 13 177.584 0.013 . 1 . . 371 . . 23 LEU C . 50734 1 151 . 1 . 1 23 23 LEU CA C 13 57.877 0.021 . 1 . . 372 . . 23 LEU CA . 50734 1 152 . 1 . 1 23 23 LEU CB C 13 41.243 0.021 . 1 . . 273 . . 23 LEU CB . 50734 1 153 . 1 . 1 23 23 LEU N N 15 125.188 0.06 . 1 . . 27 . . 23 LEU N . 50734 1 154 . 1 . 1 24 24 GLU H H 1 8.325 0.009 . 1 . . 163 . . 24 GLU H . 50734 1 155 . 1 . 1 24 24 GLU HA H 1 3.438 0.009 . 1 . . 739 . . 24 GLU HA . 50734 1 156 . 1 . 1 24 24 GLU HB2 H 1 1.492 0.013 . 2 . . 740 . . 24 GLU HB2 . 50734 1 157 . 1 . 1 24 24 GLU HB3 H 1 1.131 0.018 . 2 . . 741 . . 24 GLU HB3 . 50734 1 158 . 1 . 1 24 24 GLU C C 13 178.253 0.015 . 1 . . 373 . . 24 GLU C . 50734 1 159 . 1 . 1 24 24 GLU CA C 13 59.844 0.047 . 1 . . 374 . . 24 GLU CA . 50734 1 160 . 1 . 1 24 24 GLU CB C 13 28.473 0.009 . 1 . . 241 . . 24 GLU CB . 50734 1 161 . 1 . 1 24 24 GLU N N 15 120.478 0.045 . 1 . . 164 . . 24 GLU N . 50734 1 162 . 1 . 1 25 25 ASN H H 1 7.899 0.005 . 1 . . 68 . . 25 ASN H . 50734 1 163 . 1 . 1 25 25 ASN HA H 1 4.243 0.015 . 1 . . 758 . . 25 ASN HA . 50734 1 164 . 1 . 1 25 25 ASN HB2 H 1 2.744 0.009 . 1 . . 505 . . 25 ASN HB2 . 50734 1 165 . 1 . 1 25 25 ASN HB3 H 1 2.744 0.009 . 1 . . 759 . . 25 ASN HB3 . 50734 1 166 . 1 . 1 25 25 ASN HD21 H 1 6.803 0.032 . 1 . . 670 . . 25 ASN HD21 . 50734 1 167 . 1 . 1 25 25 ASN HD22 H 1 7.663 0.047 . 1 . . 671 . . 25 ASN HD22 . 50734 1 168 . 1 . 1 25 25 ASN C C 13 176.978 0.014 . 1 . . 338 . . 25 ASN C . 50734 1 169 . 1 . 1 25 25 ASN CA C 13 56.569 0.062 . 1 . . 337 . . 25 ASN CA . 50734 1 170 . 1 . 1 25 25 ASN CB C 13 38.484 0.049 . 1 . . 267 . . 25 ASN CB . 50734 1 171 . 1 . 1 25 25 ASN CG C 13 175.880 0.01 . 1 . . 444 . . 25 ASN CG . 50734 1 172 . 1 . 1 25 25 ASN N N 15 115.092 0.055 . 1 . . 69 . . 25 ASN N . 50734 1 173 . 1 . 1 25 25 ASN ND2 N 15 112.732 0.286 . 1 . . 9 . . 25 ASN ND2 . 50734 1 174 . 1 . 1 26 26 ALA H H 1 8.177 0.013 . 1 . . 130 . . 26 ALA H . 50734 1 175 . 1 . 1 26 26 ALA HA H 1 4.134 0.009 . 1 . . 761 . . 26 ALA HA . 50734 1 176 . 1 . 1 26 26 ALA HB1 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB1 . 50734 1 177 . 1 . 1 26 26 ALA HB2 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB2 . 50734 1 178 . 1 . 1 26 26 ALA HB3 H 1 1.715 0.016 . 1 . . 760 . . 26 ALA HB3 . 50734 1 179 . 1 . 1 26 26 ALA C C 13 181.231 0.014 . 1 . . 297 . . 26 ALA C . 50734 1 180 . 1 . 1 26 26 ALA CA C 13 55.368 0.05 . 1 . . 300 . . 26 ALA CA . 50734 1 181 . 1 . 1 26 26 ALA CB C 13 17.606 0.087 . 1 . . 272 . . 26 ALA CB . 50734 1 182 . 1 . 1 26 26 ALA N N 15 121.892 0.054 . 1 . . 131 . . 26 ALA N . 50734 1 183 . 1 . 1 27 27 ILE H H 1 8.538 0.011 . 1 . . 210 . . 27 ILE H . 50734 1 184 . 1 . 1 27 27 ILE HA H 1 3.870 0.008 . 1 . . 763 . . 27 ILE HA . 50734 1 185 . 1 . 1 27 27 ILE HB H 1 2.366 0.016 . 1 . . 764 . . 27 ILE HB . 50734 1 186 . 1 . 1 27 27 ILE C C 13 177.352 0.024 . 1 . . 340 . . 27 ILE C . 50734 1 187 . 1 . 1 27 27 ILE CA C 13 66.322 0.047 . 1 . . 339 . . 27 ILE CA . 50734 1 188 . 1 . 1 27 27 ILE CB C 13 38.202 0.016 . 1 . . 262 . . 27 ILE CB . 50734 1 189 . 1 . 1 27 27 ILE N N 15 118.708 0.074 . 1 . . 211 . . 27 ILE N . 50734 1 190 . 1 . 1 28 28 ARG H H 1 8.545 0.01 . 1 . . 194 . . 28 ARG H . 50734 1 191 . 1 . 1 28 28 ARG HA H 1 4.128 0.025 . 1 . . 762 . . 28 ARG HA . 50734 1 192 . 1 . 1 28 28 ARG HB2 H 1 1.885 0.017 . 1 . . 765 . . 28 ARG HB2 . 50734 1 193 . 1 . 1 28 28 ARG HB3 H 1 1.885 0.017 . 1 . . 766 . . 28 ARG HB3 . 50734 1 194 . 1 . 1 28 28 ARG C C 13 179.020 0.019 . 1 . . 343 . . 28 ARG C . 50734 1 195 . 1 . 1 28 28 ARG CA C 13 60.054 0.077 . 1 . . 342 . . 28 ARG CA . 50734 1 196 . 1 . 1 28 28 ARG CB C 13 29.906 0.037 . 1 . . 341 . . 28 ARG CB . 50734 1 197 . 1 . 1 28 28 ARG N N 15 119.298 0.059 . 1 . . 195 . . 28 ARG N . 50734 1 198 . 1 . 1 29 29 MET H H 1 8.015 0.013 . 1 . . 196 . . 29 MET H . 50734 1 199 . 1 . 1 29 29 MET HA H 1 4.186 0.011 . 1 . . 767 . . 29 MET HA . 50734 1 200 . 1 . 1 29 29 MET HB2 H 1 2.656 0.008 . 2 . . 771 . . 29 MET HB2 . 50734 1 201 . 1 . 1 29 29 MET HB3 H 1 2.038 0.02 . 2 . . 772 . . 29 MET HB3 . 50734 1 202 . 1 . 1 29 29 MET C C 13 177.839 0.017 . 1 . . 344 . . 29 MET C . 50734 1 203 . 1 . 1 29 29 MET CA C 13 57.149 0.07 . 1 . . 345 . . 29 MET CA . 50734 1 204 . 1 . 1 29 29 MET CB C 13 32.618 0.079 . 1 . . 250 . . 29 MET CB . 50734 1 205 . 1 . 1 29 29 MET N N 15 114.458 0.053 . 1 . . 197 . . 29 MET N . 50734 1 206 . 1 . 1 30 30 LYS H H 1 7.420 0.005 . 1 . . 159 . . 30 LYS H . 50734 1 207 . 1 . 1 30 30 LYS HA H 1 3.806 0.01 . 1 . . 768 . . 30 LYS HA . 50734 1 208 . 1 . 1 30 30 LYS HB2 H 1 0.980 0.016 . 2 . . 769 . . 30 LYS HB2 . 50734 1 209 . 1 . 1 30 30 LYS HB3 H 1 1.184 0.006 . 2 . . 770 . . 30 LYS HB3 . 50734 1 210 . 1 . 1 30 30 LYS C C 13 175.684 0.032 . 1 . . 347 . . 30 LYS C . 50734 1 211 . 1 . 1 30 30 LYS CA C 13 56.063 0.036 . 1 . . 346 . . 30 LYS CA . 50734 1 212 . 1 . 1 30 30 LYS CB C 13 32.336 0.072 . 1 . . 279 . . 30 LYS CB . 50734 1 213 . 1 . 1 30 30 LYS N N 15 120.817 0.068 . 1 . . 160 . . 30 LYS N . 50734 1 214 . 1 . 1 31 31 PHE H H 1 7.699 0.007 . 1 . . 46 . . 31 PHE H . 50734 1 215 . 1 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 901 . . 31 PHE HA . 50734 1 216 . 1 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 904 . . 31 PHE HB2 . 50734 1 217 . 1 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 905 . . 31 PHE HB3 . 50734 1 218 . 1 . 1 31 31 PHE C C 13 173.458 . . 1 . . 349 . . 31 PHE C . 50734 1 219 . 1 . 1 31 31 PHE CA C 13 54.491 0.022 . 1 . . 348 . . 31 PHE CA . 50734 1 220 . 1 . 1 31 31 PHE CB C 13 39.390 . . 1 . . 278 . . 31 PHE CB . 50734 1 221 . 1 . 1 31 31 PHE N N 15 115.823 0.053 . 1 . . 47 . . 31 PHE N . 50734 1 222 . 1 . 1 32 32 PRO HA H 1 4.628 . . 1 . . 893 . . 32 PRO HA . 50734 1 223 . 1 . 1 32 32 PRO HB2 H 1 1.948 0.01 . 2 . . 896 . . 32 PRO HB2 . 50734 1 224 . 1 . 1 32 32 PRO HB3 H 1 2.321 . . 2 . . 898 . . 32 PRO HB3 . 50734 1 225 . 1 . 1 32 32 PRO C C 13 178.290 0.033 . 1 . . 578 . . 32 PRO C . 50734 1 226 . 1 . 1 32 32 PRO CA C 13 64.957 0.044 . 1 . . 579 . . 32 PRO CA . 50734 1 227 . 1 . 1 32 32 PRO CB C 13 31.695 0.043 . 1 . . 581 . . 32 PRO CB . 50734 1 228 . 1 . 1 33 33 ASN H H 1 8.793 0.023 . 1 . . 54 . . 33 ASN H . 50734 1 229 . 1 . 1 33 33 ASN HA H 1 4.866 0.022 . 1 . . 890 . . 33 ASN HA . 50734 1 230 . 1 . 1 33 33 ASN HB2 H 1 3.009 0.015 . 2 . . 881 . . 33 ASN HB2 . 50734 1 231 . 1 . 1 33 33 ASN HB3 H 1 2.769 0.026 . 2 . . 882 . . 33 ASN HB3 . 50734 1 232 . 1 . 1 33 33 ASN HD21 H 1 7.653 0.042 . 1 . . 652 . . 33 ASN HD21 . 50734 1 233 . 1 . 1 33 33 ASN HD22 H 1 7.004 0.037 . 1 . . 654 . . 33 ASN HD22 . 50734 1 234 . 1 . 1 33 33 ASN C C 13 174.377 0.016 . 1 . . 565 . . 33 ASN C . 50734 1 235 . 1 . 1 33 33 ASN CA C 13 53.111 0.069 . 1 . . 446 . . 33 ASN CA . 50734 1 236 . 1 . 1 33 33 ASN CB C 13 38.866 0.053 . 1 . . 447 . . 33 ASN CB . 50734 1 237 . 1 . 1 33 33 ASN CG C 13 177.940 0.005 . 1 . . 445 . . 33 ASN CG . 50734 1 238 . 1 . 1 33 33 ASN N N 15 115.521 0.052 . 1 . . 55 . . 33 ASN N . 50734 1 239 . 1 . 1 33 33 ASN ND2 N 15 113.361 0.274 . 1 . . 653 . . 33 ASN ND2 . 50734 1 240 . 1 . 1 34 34 ALA H H 1 7.300 0.008 . 1 . . 100 . . 34 ALA H . 50734 1 241 . 1 . 1 34 34 ALA HA H 1 4.479 0.018 . 1 . . 889 . . 34 ALA HA . 50734 1 242 . 1 . 1 34 34 ALA HB1 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB1 . 50734 1 243 . 1 . 1 34 34 ALA HB2 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB2 . 50734 1 244 . 1 . 1 34 34 ALA HB3 H 1 1.428 0.008 . 1 . . 879 . . 34 ALA HB3 . 50734 1 245 . 1 . 1 34 34 ALA C C 13 176.706 0.013 . 1 . . 395 . . 34 ALA C . 50734 1 246 . 1 . 1 34 34 ALA CA C 13 51.422 0.054 . 1 . . 394 . . 34 ALA CA . 50734 1 247 . 1 . 1 34 34 ALA CB C 13 22.089 0.074 . 1 . . 396 . . 34 ALA CB . 50734 1 248 . 1 . 1 34 34 ALA N N 15 122.233 0.025 . 1 . . 101 . . 34 ALA N . 50734 1 249 . 1 . 1 35 35 ASP H H 1 8.757 0.024 . 1 . . 58 . . 35 ASP H . 50734 1 250 . 1 . 1 35 35 ASP HA H 1 4.722 0.011 . 1 . . 854 . . 35 ASP HA . 50734 1 251 . 1 . 1 35 35 ASP HB2 H 1 2.472 0.014 . 2 . . 873 . . 35 ASP HB2 . 50734 1 252 . 1 . 1 35 35 ASP HB3 H 1 2.875 0.006 . 2 . . 874 . . 35 ASP HB3 . 50734 1 253 . 1 . 1 35 35 ASP C C 13 173.975 0.02 . 1 . . 392 . . 35 ASP C . 50734 1 254 . 1 . 1 35 35 ASP CA C 13 53.413 0.063 . 1 . . 393 . . 35 ASP CA . 50734 1 255 . 1 . 1 35 35 ASP CB C 13 39.570 0.082 . 1 . . 264 . . 35 ASP CB . 50734 1 256 . 1 . 1 35 35 ASP N N 15 123.343 0.046 . 1 . . 59 . . 35 ASP N . 50734 1 257 . 1 . 1 36 36 ILE H H 1 7.576 0.012 . 1 . . 187 . . 36 ILE H . 50734 1 258 . 1 . 1 36 36 ILE HA H 1 4.491 0.013 . 1 . . 850 . . 36 ILE HA . 50734 1 259 . 1 . 1 36 36 ILE HB H 1 1.446 0.014 . 1 . . 862 . . 36 ILE HB . 50734 1 260 . 1 . 1 36 36 ILE C C 13 175.125 0.02 . 1 . . 389 . . 36 ILE C . 50734 1 261 . 1 . 1 36 36 ILE CA C 13 59.838 0.046 . 1 . . 388 . . 36 ILE CA . 50734 1 262 . 1 . 1 36 36 ILE CB C 13 40.372 0.028 . 1 . . 248 . . 36 ILE CB . 50734 1 263 . 1 . 1 36 36 ILE N N 15 123.620 0.045 . 1 . . 188 . . 36 ILE N . 50734 1 264 . 1 . 1 37 37 LYS H H 1 8.770 0.006 . 1 . . 111 . . 37 LYS H . 50734 1 265 . 1 . 1 37 37 LYS HA H 1 4.684 0.005 . 1 . . 720 . . 37 LYS HA . 50734 1 266 . 1 . 1 37 37 LYS HB2 H 1 1.762 0.014 . 2 . . 863 . . 37 LYS HB2 . 50734 1 267 . 1 . 1 37 37 LYS HB3 H 1 1.762 0.014 . 2 . . 864 . . 37 LYS HB3 . 50734 1 268 . 1 . 1 37 37 LYS C C 13 174.888 0.03 . 1 . . 545 . . 37 LYS C . 50734 1 269 . 1 . 1 37 37 LYS CA C 13 54.414 0.011 . 1 . . 441 . . 37 LYS CA . 50734 1 270 . 1 . 1 37 37 LYS CB C 13 33.955 0.069 . 1 . . 249 . . 37 LYS CB . 50734 1 271 . 1 . 1 37 37 LYS N N 15 127.992 0.056 . 1 . . 112 . . 37 LYS N . 50734 1 272 . 1 . 1 38 38 PHE H H 1 8.978 0.029 . 1 . . 82 . . 38 PHE H . 50734 1 273 . 1 . 1 38 38 PHE HA H 1 5.663 0.005 . 1 . . 468 . . 38 PHE HA . 50734 1 274 . 1 . 1 38 38 PHE HB2 H 1 3.517 0.006 . 2 . . 469 . . 38 PHE HB2 . 50734 1 275 . 1 . 1 38 38 PHE HB3 H 1 2.966 0.009 . 2 . . 470 . . 38 PHE HB3 . 50734 1 276 . 1 . 1 38 38 PHE C C 13 176.530 0.019 . 1 . . 308 . . 38 PHE C . 50734 1 277 . 1 . 1 38 38 PHE CA C 13 57.799 0.08 . 1 . . 309 . . 38 PHE CA . 50734 1 278 . 1 . 1 38 38 PHE CB C 13 41.480 0.075 . 1 . . 541 . . 38 PHE CB . 50734 1 279 . 1 . 1 38 38 PHE N N 15 124.170 0.044 . 1 . . 83 . . 38 PHE N . 50734 1 280 . 1 . 1 39 39 SER H H 1 9.557 0.007 . 1 . . 30 . . 39 SER H . 50734 1 281 . 1 . 1 39 39 SER HA H 1 4.863 0.005 . 1 . . 471 . . 39 SER HA . 50734 1 282 . 1 . 1 39 39 SER HB2 H 1 3.870 0.015 . 2 . . 472 . . 39 SER HB2 . 50734 1 283 . 1 . 1 39 39 SER HB3 H 1 4.236 0.004 . 2 . . 473 . . 39 SER HB3 . 50734 1 284 . 1 . 1 39 39 SER C C 13 172.316 0.028 . 1 . . 301 . . 39 SER C . 50734 1 285 . 1 . 1 39 39 SER CA C 13 57.623 0.069 . 1 . . 304 . . 39 SER CA . 50734 1 286 . 1 . 1 39 39 SER CB C 13 65.894 0.084 . 1 . . 263 . . 39 SER CB . 50734 1 287 . 1 . 1 39 39 SER N N 15 117.760 0.048 . 1 . . 31 . . 39 SER N . 50734 1 288 . 1 . 1 40 40 PHE H H 1 8.115 0.023 . 1 . . 96 . . 40 PHE H . 50734 1 289 . 1 . 1 40 40 PHE HA H 1 5.202 0.011 . 1 . . 474 . . 40 PHE HA . 50734 1 290 . 1 . 1 40 40 PHE HB2 H 1 2.645 . . 2 . . 475 . . 40 PHE HB2 . 50734 1 291 . 1 . 1 40 40 PHE HB3 H 1 2.647 0.002 . 2 . . 476 . . 40 PHE HB3 . 50734 1 292 . 1 . 1 40 40 PHE C C 13 174.024 0.019 . 1 . . 302 . . 40 PHE C . 50734 1 293 . 1 . 1 40 40 PHE CA C 13 55.799 0.031 . 1 . . 303 . . 40 PHE CA . 50734 1 294 . 1 . 1 40 40 PHE CB C 13 41.681 0.024 . 1 . . 236 . . 40 PHE CB . 50734 1 295 . 1 . 1 40 40 PHE N N 15 113.667 0.055 . 1 . . 97 . . 40 PHE N . 50734 1 296 . 1 . 1 41 41 GLU H H 1 8.513 0.007 . 1 . . 121 . . 41 GLU H . 50734 1 297 . 1 . 1 41 41 GLU HA H 1 4.253 0.0 . 1 . . 773 . . 41 GLU HA . 50734 1 298 . 1 . 1 41 41 GLU HB2 H 1 2.170 0.0 . 2 . . 774 . . 41 GLU HB2 . 50734 1 299 . 1 . 1 41 41 GLU HB3 H 1 1.952 0.006 . 2 . . 775 . . 41 GLU HB3 . 50734 1 300 . 1 . 1 41 41 GLU C C 13 172.604 0.018 . 1 . . 305 . . 41 GLU C . 50734 1 301 . 1 . 1 41 41 GLU CA C 13 55.612 0.08 . 1 . . 306 . . 41 GLU CA . 50734 1 302 . 1 . 1 41 41 GLU CB C 13 32.818 0.0 . 1 . . 247 . . 41 GLU CB . 50734 1 303 . 1 . 1 41 41 GLU N N 15 121.915 0.068 . 1 . . 122 . . 41 GLU N . 50734 1 304 . 1 . 1 42 42 ALA H H 1 8.764 0.024 . 1 . . 94 . . 42 ALA H . 50734 1 305 . 1 . 1 42 42 ALA HA H 1 4.644 0.012 . 1 . . 311 . . 42 ALA HA . 50734 1 306 . 1 . 1 42 42 ALA HB1 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB1 . 50734 1 307 . 1 . 1 42 42 ALA HB2 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB2 . 50734 1 308 . 1 . 1 42 42 ALA HB3 H 1 1.039 0.001 . 1 . . 310 . . 42 ALA HB3 . 50734 1 309 . 1 . 1 42 42 ALA CA C 13 48.850 . . 1 . . 307 . . 42 ALA CA . 50734 1 310 . 1 . 1 42 42 ALA N N 15 129.492 0.073 . 1 . . 95 . . 42 ALA N . 50734 1 311 . 1 . 1 45 45 GLN HE21 H 1 7.576 0.034 . 1 . . 702 . . 45 GLN HE21 . 50734 1 312 . 1 . 1 45 45 GLN HE22 H 1 6.957 0.033 . 1 . . 703 . . 45 GLN HE22 . 50734 1 313 . 1 . 1 45 45 GLN CB C 13 28.621 0.013 . 1 . . 704 . . 45 GLN CB . 50734 1 314 . 1 . 1 45 45 GLN CG C 13 33.735 0.064 . 1 . . 705 . . 45 GLN CG . 50734 1 315 . 1 . 1 45 45 GLN CD C 13 180.875 0.016 . 1 . . 700 . . 45 GLN CD . 50734 1 316 . 1 . 1 45 45 GLN NE2 N 15 111.964 0.27 . 1 . . 701 . . 45 GLN NE2 . 50734 1 317 . 1 . 1 50 50 PHE HA H 1 4.692 0.013 . 1 . . 603 . . 50 PHE HA . 50734 1 318 . 1 . 1 50 50 PHE HB2 H 1 3.084 . . 2 . . 604 . . 50 PHE HB2 . 50734 1 319 . 1 . 1 50 50 PHE HB3 H 1 3.570 . . 2 . . 605 . . 50 PHE HB3 . 50734 1 320 . 1 . 1 50 50 PHE C C 13 172.616 0.032 . 1 . . 368 . . 50 PHE C . 50734 1 321 . 1 . 1 50 50 PHE CA C 13 62.479 0.062 . 1 . . 369 . . 50 PHE CA . 50734 1 322 . 1 . 1 50 50 PHE CB C 13 38.727 0.067 . 1 . . 257 . . 50 PHE CB . 50734 1 323 . 1 . 1 51 51 GLU H H 1 9.514 0.009 . 1 . . 86 . . 51 GLU H . 50734 1 324 . 1 . 1 51 51 GLU HA H 1 5.462 0.009 . 1 . . 602 . . 51 GLU HA . 50734 1 325 . 1 . 1 51 51 GLU HB2 H 1 2.435 0.012 . 1 . . 721 . . 51 GLU HB2 . 50734 1 326 . 1 . 1 51 51 GLU HB3 H 1 2.435 0.012 . 1 . . 722 . . 51 GLU HB3 . 50734 1 327 . 1 . 1 51 51 GLU C C 13 175.383 0.012 . 1 . . 361 . . 51 GLU C . 50734 1 328 . 1 . 1 51 51 GLU CA C 13 53.661 0.021 . 1 . . 362 . . 51 GLU CA . 50734 1 329 . 1 . 1 51 51 GLU CB C 13 31.966 0.031 . 1 . . 258 . . 51 GLU CB . 50734 1 330 . 1 . 1 51 51 GLU N N 15 128.664 0.066 . 1 . . 87 . . 51 GLU N . 50734 1 331 . 1 . 1 52 52 VAL H H 1 9.688 0.013 . 1 . . 36 . . 52 VAL H . 50734 1 332 . 1 . 1 52 52 VAL HA H 1 4.777 0.012 . 1 . . 726 . . 52 VAL HA . 50734 1 333 . 1 . 1 52 52 VAL HB H 1 2.346 0.014 . 1 . . 723 . . 52 VAL HB . 50734 1 334 . 1 . 1 52 52 VAL HG11 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG11 . 50734 1 335 . 1 . 1 52 52 VAL HG12 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG12 . 50734 1 336 . 1 . 1 52 52 VAL HG13 H 1 1.047 0.013 . 1 . . 724 . . 52 VAL HG13 . 50734 1 337 . 1 . 1 52 52 VAL HG21 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG21 . 50734 1 338 . 1 . 1 52 52 VAL HG22 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG22 . 50734 1 339 . 1 . 1 52 52 VAL HG23 H 1 1.047 0.013 . 1 . . 725 . . 52 VAL HG23 . 50734 1 340 . 1 . 1 52 52 VAL C C 13 174.588 0.02 . 1 . . 364 . . 52 VAL C . 50734 1 341 . 1 . 1 52 52 VAL CA C 13 61.784 0.03 . 1 . . 365 . . 52 VAL CA . 50734 1 342 . 1 . 1 52 52 VAL CB C 13 33.507 0.064 . 1 . . 243 . . 52 VAL CB . 50734 1 343 . 1 . 1 52 52 VAL N N 15 123.732 0.055 . 1 . . 37 . . 52 VAL N . 50734 1 344 . 1 . 1 53 53 GLU H H 1 9.861 0.011 . 1 . . 20 . . 53 GLU H . 50734 1 345 . 1 . 1 53 53 GLU HA H 1 5.566 0.008 . 1 . . 477 . . 53 GLU HA . 50734 1 346 . 1 . 1 53 53 GLU HB2 H 1 2.252 0.014 . 2 . . 479 . . 53 GLU HB2 . 50734 1 347 . 1 . 1 53 53 GLU HB3 H 1 1.654 0.018 . 2 . . 480 . . 53 GLU HB3 . 50734 1 348 . 1 . 1 53 53 GLU HG2 H 1 1.818 . . 1 . . 992 . . 53 GLU HG2 . 50734 1 349 . 1 . 1 53 53 GLU C C 13 176.311 0.016 . 1 . . 366 . . 53 GLU C . 50734 1 350 . 1 . 1 53 53 GLU CA C 13 54.041 0.046 . 1 . . 363 . . 53 GLU CA . 50734 1 351 . 1 . 1 53 53 GLU CB C 13 33.914 0.001 . 1 . . 231 . . 53 GLU CB . 50734 1 352 . 1 . 1 53 53 GLU N N 15 128.671 0.069 . 1 . . 21 . . 53 GLU N . 50734 1 353 . 1 . 1 54 54 VAL H H 1 8.793 0.004 . 1 . . 155 . . 54 VAL H . 50734 1 354 . 1 . 1 54 54 VAL HA H 1 4.769 0.024 . 1 . . 478 . . 54 VAL HA . 50734 1 355 . 1 . 1 54 54 VAL HB H 1 1.973 0.007 . 1 . . 481 . . 54 VAL HB . 50734 1 356 . 1 . 1 54 54 VAL HG11 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG11 . 50734 1 357 . 1 . 1 54 54 VAL HG12 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG12 . 50734 1 358 . 1 . 1 54 54 VAL HG13 H 1 0.668 0.003 . 2 . . 987 . . 54 VAL HG13 . 50734 1 359 . 1 . 1 54 54 VAL HG21 H 1 0.908 . . 2 . . 989 . . 54 VAL HG21 . 50734 1 360 . 1 . 1 54 54 VAL HG22 H 1 0.908 . . 2 . . 989 . . 54 VAL HG22 . 50734 1 361 . 1 . 1 54 54 VAL HG23 H 1 0.908 . . 2 . . 989 . . 54 VAL HG23 . 50734 1 362 . 1 . 1 54 54 VAL C C 13 176.237 0.055 . 1 . . 367 . . 54 VAL C . 50734 1 363 . 1 . 1 54 54 VAL CA C 13 61.007 0.045 . 1 . . 591 . . 54 VAL CA . 50734 1 364 . 1 . 1 54 54 VAL CB C 13 33.551 0.035 . 1 . . 242 . . 54 VAL CB . 50734 1 365 . 1 . 1 54 54 VAL N N 15 120.839 0.081 . 1 . . 156 . . 54 VAL N . 50734 1 366 . 1 . 1 55 55 ASN H H 1 10.004 0.014 . 1 . . 80 . . 55 ASN H . 50734 1 367 . 1 . 1 55 55 ASN HA H 1 4.539 0.008 . 1 . . 488 . . 55 ASN HA . 50734 1 368 . 1 . 1 55 55 ASN HB2 H 1 2.859 0.01 . 2 . . 486 . . 55 ASN HB2 . 50734 1 369 . 1 . 1 55 55 ASN HB3 H 1 3.295 0.011 . 2 . . 487 . . 55 ASN HB3 . 50734 1 370 . 1 . 1 55 55 ASN HD21 H 1 7.824 0.038 . 1 . . 119 . . 55 ASN HD21 . 50734 1 371 . 1 . 1 55 55 ASN HD22 H 1 7.024 0.031 . 1 . . 127 . . 55 ASN HD22 . 50734 1 372 . 1 . 1 55 55 ASN C C 13 175.792 0.023 . 1 . . 499 . . 55 ASN C . 50734 1 373 . 1 . 1 55 55 ASN CA C 13 53.883 0.057 . 1 . . 501 . . 55 ASN CA . 50734 1 374 . 1 . 1 55 55 ASN CB C 13 36.507 0.009 . 1 . . 282 . . 55 ASN CB . 50734 1 375 . 1 . 1 55 55 ASN N N 15 130.583 0.081 . 1 . . 81 . . 55 ASN N . 50734 1 376 . 1 . 1 55 55 ASN ND2 N 15 110.543 0.153 . 1 . . 120 . . 55 ASN ND2 . 50734 1 377 . 1 . 1 56 56 GLY H H 1 9.094 0.018 . 1 . . 198 . . 56 GLY H . 50734 1 378 . 1 . 1 56 56 GLY HA2 H 1 4.088 0.013 . 2 . . 484 . . 56 GLY HA2 . 50734 1 379 . 1 . 1 56 56 GLY HA3 H 1 3.695 0.007 . 2 . . 485 . . 56 GLY HA3 . 50734 1 380 . 1 . 1 56 56 GLY C C 13 173.104 0.021 . 1 . . 360 . . 56 GLY C . 50734 1 381 . 1 . 1 56 56 GLY CA C 13 45.479 0.072 . 1 . . 482 . . 56 GLY CA . 50734 1 382 . 1 . 1 56 56 GLY N N 15 103.366 0.068 . 1 . . 199 . . 56 GLY N . 50734 1 383 . 1 . 1 57 57 GLU H H 1 7.808 0.004 . 1 . . 134 . . 57 GLU H . 50734 1 384 . 1 . 1 57 57 GLU HA H 1 4.515 0.014 . 1 . . 483 . . 57 GLU HA . 50734 1 385 . 1 . 1 57 57 GLU HB2 H 1 2.020 0.008 . 1 . . 495 . . 57 GLU HB2 . 50734 1 386 . 1 . 1 57 57 GLU HB3 H 1 2.020 0.008 . 1 . . 496 . . 57 GLU HB3 . 50734 1 387 . 1 . 1 57 57 GLU HG2 H 1 2.269 . . 1 . . 497 . . 57 GLU HG2 . 50734 1 388 . 1 . 1 57 57 GLU C C 13 175.640 0.02 . 1 . . 358 . . 57 GLU C . 50734 1 389 . 1 . 1 57 57 GLU CA C 13 54.505 0.021 . 1 . . 359 . . 57 GLU CA . 50734 1 390 . 1 . 1 57 57 GLU CB C 13 31.108 0.073 . 1 . . 270 . . 57 GLU CB . 50734 1 391 . 1 . 1 57 57 GLU N N 15 121.672 0.05 . 1 . . 135 . . 57 GLU N . 50734 1 392 . 1 . 1 58 58 LEU H H 1 8.934 0.024 . 1 . . 123 . . 58 LEU H . 50734 1 393 . 1 . 1 58 58 LEU HA H 1 4.434 0.008 . 1 . . 786 . . 58 LEU HA . 50734 1 394 . 1 . 1 58 58 LEU HB2 H 1 1.572 0.003 . 2 . . 777 . . 58 LEU HB2 . 50734 1 395 . 1 . 1 58 58 LEU HB3 H 1 1.981 . . 2 . . 778 . . 58 LEU HB3 . 50734 1 396 . 1 . 1 58 58 LEU C C 13 176.381 0.021 . 1 . . 356 . . 58 LEU C . 50734 1 397 . 1 . 1 58 58 LEU CA C 13 55.992 0.069 . 1 . . 357 . . 58 LEU CA . 50734 1 398 . 1 . 1 58 58 LEU CB C 13 41.583 0.066 . 1 . . 275 . . 58 LEU CB . 50734 1 399 . 1 . 1 58 58 LEU N N 15 129.176 0.053 . 1 . . 124 . . 58 LEU N . 50734 1 400 . 1 . 1 59 59 VAL H H 1 9.249 0.013 . 1 . . 12 . . 59 VAL H . 50734 1 401 . 1 . 1 59 59 VAL HA H 1 4.490 0.01 . 1 . . 783 . . 59 VAL HA . 50734 1 402 . 1 . 1 59 59 VAL HB H 1 2.100 0.011 . 1 . . 776 . . 59 VAL HB . 50734 1 403 . 1 . 1 59 59 VAL HG11 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG11 . 50734 1 404 . 1 . 1 59 59 VAL HG12 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG12 . 50734 1 405 . 1 . 1 59 59 VAL HG13 H 1 1.056 0.008 . 1 . . 779 . . 59 VAL HG13 . 50734 1 406 . 1 . 1 59 59 VAL HG21 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG21 . 50734 1 407 . 1 . 1 59 59 VAL HG22 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG22 . 50734 1 408 . 1 . 1 59 59 VAL HG23 H 1 1.056 0.008 . 1 . . 780 . . 59 VAL HG23 . 50734 1 409 . 1 . 1 59 59 VAL C C 13 174.931 0.019 . 1 . . 350 . . 59 VAL C . 50734 1 410 . 1 . 1 59 59 VAL CA C 13 62.365 0.029 . 1 . . 351 . . 59 VAL CA . 50734 1 411 . 1 . 1 59 59 VAL CB C 13 33.570 0.063 . 1 . . 276 . . 59 VAL CB . 50734 1 412 . 1 . 1 59 59 VAL N N 15 126.396 0.072 . 1 . . 13 . . 59 VAL N . 50734 1 413 . 1 . 1 60 60 HIS H H 1 7.645 0.006 . 1 . . 208 . . 60 HIS H . 50734 1 414 . 1 . 1 60 60 HIS HA H 1 4.597 0.008 . 1 . . 784 . . 60 HIS HA . 50734 1 415 . 1 . 1 60 60 HIS HB2 H 1 2.943 0.013 . 1 . . 781 . . 60 HIS HB2 . 50734 1 416 . 1 . 1 60 60 HIS HB3 H 1 2.943 0.013 . 1 . . 782 . . 60 HIS HB3 . 50734 1 417 . 1 . 1 60 60 HIS C C 13 173.365 0.015 . 1 . . 352 . . 60 HIS C . 50734 1 418 . 1 . 1 60 60 HIS CA C 13 57.034 0.042 . 1 . . 353 . . 60 HIS CA . 50734 1 419 . 1 . 1 60 60 HIS CB C 13 35.070 0.031 . 1 . . 224 . . 60 HIS CB . 50734 1 420 . 1 . 1 60 60 HIS N N 15 118.845 0.057 . 1 . . 209 . . 60 HIS N . 50734 1 421 . 1 . 1 61 61 SER H H 1 8.545 0.013 . 1 . . 74 . . 61 SER H . 50734 1 422 . 1 . 1 61 61 SER HA H 1 5.138 0.014 . 1 . . 789 . . 61 SER HA . 50734 1 423 . 1 . 1 61 61 SER HB2 H 1 3.616 0.01 . 1 . . 787 . . 61 SER HB2 . 50734 1 424 . 1 . 1 61 61 SER HB3 H 1 3.616 0.01 . 1 . . 788 . . 61 SER HB3 . 50734 1 425 . 1 . 1 61 61 SER C C 13 174.790 0.015 . 1 . . 355 . . 61 SER C . 50734 1 426 . 1 . 1 61 61 SER CA C 13 55.334 0.073 . 1 . . 354 . . 61 SER CA . 50734 1 427 . 1 . 1 61 61 SER CB C 13 64.611 0.059 . 1 . . 255 . . 61 SER CB . 50734 1 428 . 1 . 1 61 61 SER N N 15 122.148 0.069 . 1 . . 75 . . 61 SER N . 50734 1 429 . 1 . 1 62 62 LYS H H 1 8.487 0.006 . 1 . . 88 . . 62 LYS H . 50734 1 430 . 1 . 1 62 62 LYS HA H 1 4.203 0.005 . 1 . . 785 . . 62 LYS HA . 50734 1 431 . 1 . 1 62 62 LYS HB2 H 1 2.079 0.012 . 1 . . 790 . . 62 LYS HB2 . 50734 1 432 . 1 . 1 62 62 LYS HB3 H 1 2.079 0.012 . 1 . . 791 . . 62 LYS HB3 . 50734 1 433 . 1 . 1 62 62 LYS C C 13 180.983 . . 1 . . 312 . . 62 LYS C . 50734 1 434 . 1 . 1 62 62 LYS CA C 13 60.024 0.069 . 1 . . 313 . . 62 LYS CA . 50734 1 435 . 1 . 1 62 62 LYS CB C 13 35.233 . . 1 . . 256 . . 62 LYS CB . 50734 1 436 . 1 . 1 62 62 LYS N N 15 134.636 0.060 . 1 . . 89 . . 62 LYS N . 50734 1 437 . 1 . 1 63 63 LYS HA H 1 3.967 0.011 . 1 . . 793 . . 63 LYS HA . 50734 1 438 . 1 . 1 63 63 LYS HB2 H 1 1.554 0.008 . 1 . . 797 . . 63 LYS HB2 . 50734 1 439 . 1 . 1 63 63 LYS HB3 H 1 1.554 0.008 . 1 . . 798 . . 63 LYS HB3 . 50734 1 440 . 1 . 1 63 63 LYS C C 13 178.292 0.022 . 1 . . 418 . . 63 LYS C . 50734 1 441 . 1 . 1 63 63 LYS CA C 13 59.771 0.026 . 1 . . 419 . . 63 LYS CA . 50734 1 442 . 1 . 1 63 63 LYS CB C 13 31.863 0.025 . 1 . . 214 . . 63 LYS CB . 50734 1 443 . 1 . 1 64 64 ASN H H 1 8.352 0.01 . 1 . . 167 . . 64 ASN H . 50734 1 444 . 1 . 1 64 64 ASN HA H 1 4.818 0.006 . 1 . . 792 . . 64 ASN HA . 50734 1 445 . 1 . 1 64 64 ASN HB2 H 1 3.058 0.001 . 2 . . 794 . . 64 ASN HB2 . 50734 1 446 . 1 . 1 64 64 ASN HB3 H 1 2.501 0.004 . 2 . . 795 . . 64 ASN HB3 . 50734 1 447 . 1 . 1 64 64 ASN HD21 H 1 7.553 0.036 . 1 . . 150 . . 64 ASN HD21 . 50734 1 448 . 1 . 1 64 64 ASN HD22 H 1 6.953 0.037 . 1 . . 659 . . 64 ASN HD22 . 50734 1 449 . 1 . 1 64 64 ASN C C 13 175.843 0.036 . 1 . . 416 . . 64 ASN C . 50734 1 450 . 1 . 1 64 64 ASN CA C 13 52.717 0.067 . 1 . . 417 . . 64 ASN CA . 50734 1 451 . 1 . 1 64 64 ASN CB C 13 37.965 0.089 . 1 . . 222 . . 64 ASN CB . 50734 1 452 . 1 . 1 64 64 ASN CG C 13 177.401 0.008 . 1 . . 657 . . 64 ASN CG . 50734 1 453 . 1 . 1 64 64 ASN N N 15 114.688 0.051 . 1 . . 168 . . 64 ASN N . 50734 1 454 . 1 . 1 64 64 ASN ND2 N 15 112.179 0.253 . 1 . . 658 . . 64 ASN ND2 . 50734 1 455 . 1 . 1 65 65 GLY H H 1 7.540 0.003 . 1 . . 181 . . 65 GLY H . 50734 1 456 . 1 . 1 65 65 GLY HA2 H 1 3.934 0.014 . 2 . . 448 . . 65 GLY HA2 . 50734 1 457 . 1 . 1 65 65 GLY HA3 H 1 4.479 0.013 . 2 . . 449 . . 65 GLY HA3 . 50734 1 458 . 1 . 1 65 65 GLY C C 13 176.168 0.018 . 1 . . 287 . . 65 GLY C . 50734 1 459 . 1 . 1 65 65 GLY CA C 13 46.054 0.026 . 1 . . 286 . . 65 GLY CA . 50734 1 460 . 1 . 1 65 65 GLY N N 15 105.817 0.067 . 1 . . 182 . . 65 GLY N . 50734 1 461 . 1 . 1 66 66 GLY H H 1 8.688 0.013 . 1 . . 157 . . 66 GLY H . 50734 1 462 . 1 . 1 66 66 GLY HA2 H 1 3.240 0.011 . 2 . . 450 . . 66 GLY HA2 . 50734 1 463 . 1 . 1 66 66 GLY HA3 H 1 4.045 0.018 . 2 . . 451 . . 66 GLY HA3 . 50734 1 464 . 1 . 1 66 66 GLY C C 13 173.891 0.032 . 1 . . 415 . . 66 GLY C . 50734 1 465 . 1 . 1 66 66 GLY CA C 13 45.685 0.044 . 1 . . 420 . . 66 GLY CA . 50734 1 466 . 1 . 1 66 66 GLY N N 15 109.475 0.051 . 1 . . 158 . . 66 GLY N . 50734 1 467 . 1 . 1 67 67 GLY H H 1 8.652 0.025 . 1 . . 173 . . 67 GLY H . 50734 1 468 . 1 . 1 67 67 GLY HA2 H 1 3.863 0.012 . 2 . . 452 . . 67 GLY HA2 . 50734 1 469 . 1 . 1 67 67 GLY HA3 H 1 4.162 0.014 . 2 . . 453 . . 67 GLY HA3 . 50734 1 470 . 1 . 1 67 67 GLY C C 13 174.132 0.018 . 1 . . 421 . . 67 GLY C . 50734 1 471 . 1 . 1 67 67 GLY CA C 13 44.601 0.023 . 1 . . 290 . . 67 GLY CA . 50734 1 472 . 1 . 1 67 67 GLY N N 15 107.049 0.069 . 1 . . 174 . . 67 GLY N . 50734 1 473 . 1 . 1 68 68 HIS H H 1 8.479 0.014 . 1 . . 34 . . 68 HIS H . 50734 1 474 . 1 . 1 68 68 HIS HA H 1 4.346 0.007 . 1 . . 796 . . 68 HIS HA . 50734 1 475 . 1 . 1 68 68 HIS HB2 H 1 2.404 0.003 . 2 . . 799 . . 68 HIS HB2 . 50734 1 476 . 1 . 1 68 68 HIS HB3 H 1 2.581 0.013 . 2 . . 800 . . 68 HIS HB3 . 50734 1 477 . 1 . 1 68 68 HIS C C 13 176.507 0.015 . 1 . . 422 . . 68 HIS C . 50734 1 478 . 1 . 1 68 68 HIS CA C 13 56.714 0.016 . 1 . . 423 . . 68 HIS CA . 50734 1 479 . 1 . 1 68 68 HIS CB C 13 33.052 0.026 . 1 . . 260 . . 68 HIS CB . 50734 1 480 . 1 . 1 68 68 HIS N N 15 117.712 0.043 . 1 . . 35 . . 68 HIS N . 50734 1 481 . 1 . 1 69 69 VAL H H 1 8.407 0.014 . 1 . . 204 . . 69 VAL H . 50734 1 482 . 1 . 1 69 69 VAL HA H 1 3.449 0.016 . 1 . . 803 . . 69 VAL HA . 50734 1 483 . 1 . 1 69 69 VAL HB H 1 1.791 0.024 . 1 . . 804 . . 69 VAL HB . 50734 1 484 . 1 . 1 69 69 VAL HG11 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG11 . 50734 1 485 . 1 . 1 69 69 VAL HG12 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG12 . 50734 1 486 . 1 . 1 69 69 VAL HG13 H 1 -0.013 0.01 . 2 . . 805 . . 69 VAL HG13 . 50734 1 487 . 1 . 1 69 69 VAL HG21 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG21 . 50734 1 488 . 1 . 1 69 69 VAL HG22 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG22 . 50734 1 489 . 1 . 1 69 69 VAL HG23 H 1 0.548 0.002 . 2 . . 806 . . 69 VAL HG23 . 50734 1 490 . 1 . 1 69 69 VAL C C 13 175.741 0.032 . 1 . . 336 . . 69 VAL C . 50734 1 491 . 1 . 1 69 69 VAL CA C 13 62.053 0.043 . 1 . . 335 . . 69 VAL CA . 50734 1 492 . 1 . 1 69 69 VAL CB C 13 28.005 0.046 . 1 . . 239 . . 69 VAL CB . 50734 1 493 . 1 . 1 69 69 VAL N N 15 119.101 0.084 . 1 . . 205 . . 69 VAL N . 50734 1 494 . 1 . 1 70 70 ASP H H 1 7.637 0.003 . 1 . . 62 . . 70 ASP H . 50734 1 495 . 1 . 1 70 70 ASP HA H 1 4.528 0.011 . 1 . . 459 . . 70 ASP HA . 50734 1 496 . 1 . 1 70 70 ASP HB2 H 1 3.038 0.004 . 2 . . 460 . . 70 ASP HB2 . 50734 1 497 . 1 . 1 70 70 ASP HB3 H 1 1.979 0.011 . 2 . . 461 . . 70 ASP HB3 . 50734 1 498 . 1 . 1 70 70 ASP C C 13 175.663 0.038 . 1 . . 333 . . 70 ASP C . 50734 1 499 . 1 . 1 70 70 ASP CA C 13 52.839 0.065 . 1 . . 334 . . 70 ASP CA . 50734 1 500 . 1 . 1 70 70 ASP CB C 13 40.899 0.083 . 1 . . 223 . . 70 ASP CB . 50734 1 501 . 1 . 1 70 70 ASP N N 15 122.578 0.037 . 1 . . 63 . . 70 ASP N . 50734 1 502 . 1 . 1 71 71 ASN H H 1 7.406 0.003 . 1 . . 143 . . 71 ASN H . 50734 1 503 . 1 . 1 71 71 ASN HA H 1 4.633 0.014 . 1 . . 462 . . 71 ASN HA . 50734 1 504 . 1 . 1 71 71 ASN HB2 H 1 3.087 0.018 . 1 . . 463 . . 71 ASN HB2 . 50734 1 505 . 1 . 1 71 71 ASN HB3 H 1 3.087 0.018 . 1 . . 807 . . 71 ASN HB3 . 50734 1 506 . 1 . 1 71 71 ASN HD21 H 1 7.129 0.042 . 1 . . 146 . . 71 ASN HD21 . 50734 1 507 . 1 . 1 71 71 ASN HD22 H 1 7.399 0.028 . 1 . . 656 . . 71 ASN HD22 . 50734 1 508 . 1 . 1 71 71 ASN C C 13 175.166 0.017 . 1 . . 331 . . 71 ASN C . 50734 1 509 . 1 . 1 71 71 ASN CA C 13 52.249 0.064 . 1 . . 332 . . 71 ASN CA . 50734 1 510 . 1 . 1 71 71 ASN CB C 13 39.561 0.083 . 1 . . 219 . . 71 ASN CB . 50734 1 511 . 1 . 1 71 71 ASN CG C 13 175.485 0.007 . 1 . . 655 . . 71 ASN CG . 50734 1 512 . 1 . 1 71 71 ASN N N 15 112.835 0.054 . 1 . . 3 . . 71 ASN N . 50734 1 513 . 1 . 1 71 71 ASN ND2 N 15 110.773 0.2 . 1 . . 147 . . 71 ASN ND2 . 50734 1 514 . 1 . 1 72 72 GLN H H 1 8.626 0.013 . 1 . . 206 . . 72 GLN H . 50734 1 515 . 1 . 1 72 72 GLN HA H 1 3.915 0.002 . 1 . . 808 . . 72 GLN HA . 50734 1 516 . 1 . 1 72 72 GLN HB2 H 1 2.049 0.003 . 1 . . 812 . . 72 GLN HB2 . 50734 1 517 . 1 . 1 72 72 GLN HB3 H 1 2.049 0.003 . 1 . . 813 . . 72 GLN HB3 . 50734 1 518 . 1 . 1 72 72 GLN HE21 H 1 7.980 0.044 . 1 . . 52 . . 72 GLN HE21 . 50734 1 519 . 1 . 1 72 72 GLN HE22 H 1 6.728 0.025 . 1 . . 108 . . 72 GLN HE22 . 50734 1 520 . 1 . 1 72 72 GLN C C 13 177.226 0.01 . 1 . . 329 . . 72 GLN C . 50734 1 521 . 1 . 1 72 72 GLN CA C 13 58.358 0.039 . 1 . . 330 . . 72 GLN CA . 50734 1 522 . 1 . 1 72 72 GLN CB C 13 28.285 0.079 . 1 . . 229 . . 72 GLN CB . 50734 1 523 . 1 . 1 72 72 GLN CG C 13 33.189 0.071 . 1 . . 442 . . 72 GLN CG . 50734 1 524 . 1 . 1 72 72 GLN CD C 13 180.101 0.014 . 1 . . 443 . . 72 GLN CD . 50734 1 525 . 1 . 1 72 72 GLN N N 15 118.977 0.054 . 1 . . 207 . . 72 GLN N . 50734 1 526 . 1 . 1 72 72 GLN NE2 N 15 111.876 0.236 . 1 . . 53 . . 72 GLN NE2 . 50734 1 527 . 1 . 1 73 73 GLU H H 1 8.367 0.01 . 1 . . 148 . . 73 GLU H . 50734 1 528 . 1 . 1 73 73 GLU HA H 1 3.980 0.01 . 1 . . 809 . . 73 GLU HA . 50734 1 529 . 1 . 1 73 73 GLU HB2 H 1 2.081 0.018 . 2 . . 810 . . 73 GLU HB2 . 50734 1 530 . 1 . 1 73 73 GLU HB3 H 1 2.069 0.006 . 2 . . 814 . . 73 GLU HB3 . 50734 1 531 . 1 . 1 73 73 GLU HG2 H 1 2.265 . . 1 . . 811 . . 73 GLU HG2 . 50734 1 532 . 1 . 1 73 73 GLU HG3 H 1 2.265 . . 1 . . 815 . . 73 GLU HG3 . 50734 1 533 . 1 . 1 73 73 GLU C C 13 179.855 0.019 . 1 . . 328 . . 73 GLU C . 50734 1 534 . 1 . 1 73 73 GLU CA C 13 60.042 0.044 . 1 . . 327 . . 73 GLU CA . 50734 1 535 . 1 . 1 73 73 GLU CB C 13 28.925 0.056 . 1 . . 283 . . 73 GLU CB . 50734 1 536 . 1 . 1 73 73 GLU N N 15 120.939 0.075 . 1 . . 149 . . 73 GLU N . 50734 1 537 . 1 . 1 74 74 LYS H H 1 8.578 0.019 . 1 . . 10 . . 74 LYS H . 50734 1 538 . 1 . 1 74 74 LYS HA H 1 4.107 0.02 . 1 . . 816 . . 74 LYS HA . 50734 1 539 . 1 . 1 74 74 LYS HB2 H 1 1.729 0.007 . 1 . . 817 . . 74 LYS HB2 . 50734 1 540 . 1 . 1 74 74 LYS HB3 H 1 1.729 0.007 . 1 . . 818 . . 74 LYS HB3 . 50734 1 541 . 1 . 1 74 74 LYS C C 13 179.874 0.016 . 1 . . 324 . . 74 LYS C . 50734 1 542 . 1 . 1 74 74 LYS CA C 13 59.354 0.027 . 1 . . 325 . . 74 LYS CA . 50734 1 543 . 1 . 1 74 74 LYS CB C 13 35.171 0.041 . 1 . . 326 . . 74 LYS CB . 50734 1 544 . 1 . 1 74 74 LYS N N 15 118.111 0.051 . 1 . . 11 . . 74 LYS N . 50734 1 545 . 1 . 1 75 75 VAL H H 1 7.466 0.007 . 1 . . 200 . . 75 VAL H . 50734 1 546 . 1 . 1 75 75 VAL HA H 1 3.263 0.011 . 1 . . 822 . . 75 VAL HA . 50734 1 547 . 1 . 1 75 75 VAL HB H 1 1.652 0.006 . 1 . . 821 . . 75 VAL HB . 50734 1 548 . 1 . 1 75 75 VAL HG11 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG11 . 50734 1 549 . 1 . 1 75 75 VAL HG12 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG12 . 50734 1 550 . 1 . 1 75 75 VAL HG13 H 1 0.259 0.009 . 2 . . 819 . . 75 VAL HG13 . 50734 1 551 . 1 . 1 75 75 VAL HG21 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG21 . 50734 1 552 . 1 . 1 75 75 VAL HG22 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG22 . 50734 1 553 . 1 . 1 75 75 VAL HG23 H 1 0.566 0.001 . 2 . . 820 . . 75 VAL HG23 . 50734 1 554 . 1 . 1 75 75 VAL C C 13 177.354 0.013 . 1 . . 322 . . 75 VAL C . 50734 1 555 . 1 . 1 75 75 VAL CA C 13 66.082 0.021 . 1 . . 323 . . 75 VAL CA . 50734 1 556 . 1 . 1 75 75 VAL CB C 13 31.288 0.046 . 1 . . 246 . . 75 VAL CB . 50734 1 557 . 1 . 1 75 75 VAL N N 15 119.187 0.083 . 1 . . 201 . . 75 VAL N . 50734 1 558 . 1 . 1 76 76 GLU H H 1 8.578 0.015 . 1 . . 171 . . 76 GLU H . 50734 1 559 . 1 . 1 76 76 GLU HA H 1 3.898 0.017 . 1 . . 823 . . 76 GLU HA . 50734 1 560 . 1 . 1 76 76 GLU HB2 H 1 2.141 . . 1 . . 825 . . 76 GLU HB2 . 50734 1 561 . 1 . 1 76 76 GLU HB3 H 1 2.141 . . 1 . . 826 . . 76 GLU HB3 . 50734 1 562 . 1 . 1 76 76 GLU C C 13 179.749 0.017 . 1 . . 317 . . 76 GLU C . 50734 1 563 . 1 . 1 76 76 GLU CA C 13 59.530 0.069 . 1 . . 319 . . 76 GLU CA . 50734 1 564 . 1 . 1 76 76 GLU CB C 13 28.324 0.079 . 1 . . 321 . . 76 GLU CB . 50734 1 565 . 1 . 1 76 76 GLU N N 15 119.946 0.055 . 1 . . 172 . . 76 GLU N . 50734 1 566 . 1 . 1 77 77 ARG H H 1 7.608 0.008 . 1 . . 179 . . 77 ARG H . 50734 1 567 . 1 . 1 77 77 ARG HA H 1 4.225 0.007 . 1 . . 824 . . 77 ARG HA . 50734 1 568 . 1 . 1 77 77 ARG HB2 H 1 2.025 0.017 . 2 . . 828 . . 77 ARG HB2 . 50734 1 569 . 1 . 1 77 77 ARG HB3 H 1 2.025 0.017 . 2 . . 829 . . 77 ARG HB3 . 50734 1 570 . 1 . 1 77 77 ARG C C 13 179.346 0.01 . 1 . . 316 . . 77 ARG C . 50734 1 571 . 1 . 1 77 77 ARG CA C 13 59.828 0.055 . 1 . . 320 . . 77 ARG CA . 50734 1 572 . 1 . 1 77 77 ARG CB C 13 30.081 0.085 . 1 . . 237 . . 77 ARG CB . 50734 1 573 . 1 . 1 77 77 ARG N N 15 119.732 0.056 . 1 . . 180 . . 77 ARG N . 50734 1 574 . 1 . 1 78 78 ILE H H 1 7.091 0.005 . 1 . . 183 . . 78 ILE H . 50734 1 575 . 1 . 1 78 78 ILE HA H 1 3.683 0.01 . 1 . . 827 . . 78 ILE HA . 50734 1 576 . 1 . 1 78 78 ILE HB H 1 2.124 0.015 . 1 . . 830 . . 78 ILE HB . 50734 1 577 . 1 . 1 78 78 ILE C C 13 178.372 0.02 . 1 . . 315 . . 78 ILE C . 50734 1 578 . 1 . 1 78 78 ILE CA C 13 65.871 0.048 . 1 . . 318 . . 78 ILE CA . 50734 1 579 . 1 . 1 78 78 ILE CB C 13 37.878 0.052 . 1 . . 235 . . 78 ILE CB . 50734 1 580 . 1 . 1 78 78 ILE N N 15 119.734 0.063 . 1 . . 184 . . 78 ILE N . 50734 1 581 . 1 . 1 79 79 PHE H H 1 8.840 0.012 . 1 . . 4 . . 79 PHE H . 50734 1 582 . 1 . 1 79 79 PHE HA H 1 4.793 0.019 . 1 . . 456 . . 79 PHE HA . 50734 1 583 . 1 . 1 79 79 PHE HB2 H 1 3.648 0.005 . 2 . . 831 . . 79 PHE HB2 . 50734 1 584 . 1 . 1 79 79 PHE HB3 H 1 3.480 . . 2 . . 832 . . 79 PHE HB3 . 50734 1 585 . 1 . 1 79 79 PHE C C 13 179.001 0.012 . 1 . . 296 . . 79 PHE C . 50734 1 586 . 1 . 1 79 79 PHE CA C 13 57.459 0.059 . 1 . . 314 . . 79 PHE CA . 50734 1 587 . 1 . 1 79 79 PHE CB C 13 37.144 0.07 . 1 . . 251 . . 79 PHE CB . 50734 1 588 . 1 . 1 79 79 PHE N N 15 118.269 0.042 . 1 . . 5 . . 79 PHE N . 50734 1 589 . 1 . 1 80 80 ALA H H 1 8.931 0.009 . 1 . . 113 . . 80 ALA H . 50734 1 590 . 1 . 1 80 80 ALA HA H 1 4.330 0.014 . 1 . . 455 . . 80 ALA HA . 50734 1 591 . 1 . 1 80 80 ALA HB1 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB1 . 50734 1 592 . 1 . 1 80 80 ALA HB2 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB2 . 50734 1 593 . 1 . 1 80 80 ALA HB3 H 1 1.670 0.011 . 1 . . 454 . . 80 ALA HB3 . 50734 1 594 . 1 . 1 80 80 ALA C C 13 180.972 0.017 . 1 . . 295 . . 80 ALA C . 50734 1 595 . 1 . 1 80 80 ALA CA C 13 55.391 0.054 . 1 . . 294 . . 80 ALA CA . 50734 1 596 . 1 . 1 80 80 ALA CB C 13 17.908 0.071 . 1 . . 252 . . 80 ALA CB . 50734 1 597 . 1 . 1 80 80 ALA N N 15 121.921 0.056 . 1 . . 114 . . 80 ALA N . 50734 1 598 . 1 . 1 81 81 LYS H H 1 7.468 0.003 . 1 . . 22 . . 81 LYS H . 50734 1 599 . 1 . 1 81 81 LYS HA H 1 4.268 0.001 . 1 . . 934 . . 81 LYS HA . 50734 1 600 . 1 . 1 81 81 LYS HB2 H 1 2.211 0.011 . 1 . . 941 . . 81 LYS HB2 . 50734 1 601 . 1 . 1 81 81 LYS HB3 H 1 2.211 0.011 . 1 . . 942 . . 81 LYS HB3 . 50734 1 602 . 1 . 1 81 81 LYS C C 13 179.835 0.001 . 1 . . 298 . . 81 LYS C . 50734 1 603 . 1 . 1 81 81 LYS CA C 13 57.395 0.051 . 1 . . 299 . . 81 LYS CA . 50734 1 604 . 1 . 1 81 81 LYS CB C 13 31.637 0.031 . 1 . . 268 . . 81 LYS CB . 50734 1 605 . 1 . 1 81 81 LYS N N 15 117.870 0.046 . 1 . . 23 . . 81 LYS N . 50734 1 606 . 1 . 1 82 82 ILE H H 1 8.254 0.008 . 1 . . 106 . . 82 ILE H . 50734 1 607 . 1 . 1 82 82 ILE HA H 1 3.430 0.023 . 1 . . 938 . . 82 ILE HA . 50734 1 608 . 1 . 1 82 82 ILE HB H 1 1.867 0.018 . 1 . . 940 . . 82 ILE HB . 50734 1 609 . 1 . 1 82 82 ILE C C 13 177.124 0.042 . 1 . . 522 . . 82 ILE C . 50734 1 610 . 1 . 1 82 82 ILE CA C 13 66.072 0.051 . 1 . . 524 . . 82 ILE CA . 50734 1 611 . 1 . 1 82 82 ILE CB C 13 37.565 0.024 . 1 . . 218 . . 82 ILE CB . 50734 1 612 . 1 . 1 82 82 ILE N N 15 122.234 0.054 . 1 . . 107 . . 82 ILE N . 50734 1 613 . 1 . 1 83 83 GLY H H 1 8.974 0.017 . 1 . . 177 . . 83 GLY H . 50734 1 614 . 1 . 1 83 83 GLY HA2 H 1 3.644 0.013 . 2 . . 506 . . 83 GLY HA2 . 50734 1 615 . 1 . 1 83 83 GLY HA3 H 1 4.137 0.01 . 2 . . 939 . . 83 GLY HA3 . 50734 1 616 . 1 . 1 83 83 GLY C C 13 177.161 0.067 . 1 . . 521 . . 83 GLY C . 50734 1 617 . 1 . 1 83 83 GLY CA C 13 47.305 0.036 . 1 . . 289 . . 83 GLY CA . 50734 1 618 . 1 . 1 83 83 GLY N N 15 106.613 0.087 . 1 . . 178 . . 83 GLY N . 50734 1 619 . 1 . 1 84 84 GLU H H 1 8.197 0.01 . 1 . . 503 . . 84 GLU H . 50734 1 620 . 1 . 1 84 84 GLU HA H 1 4.054 . . 1 . . 970 . . 84 GLU HA . 50734 1 621 . 1 . 1 84 84 GLU HB2 H 1 2.180 0.025 . 1 . . 963 . . 84 GLU HB2 . 50734 1 622 . 1 . 1 84 84 GLU HB3 H 1 2.180 0.025 . 1 . . 964 . . 84 GLU HB3 . 50734 1 623 . 1 . 1 84 84 GLU C C 13 178.847 0.035 . 1 . . 514 . . 84 GLU C . 50734 1 624 . 1 . 1 84 84 GLU CA C 13 59.249 0.051 . 1 . . 504 . . 84 GLU CA . 50734 1 625 . 1 . 1 84 84 GLU CB C 13 29.871 0.054 . 1 . . 269 . . 84 GLU CB . 50734 1 626 . 1 . 1 84 84 GLU N N 15 121.874 0.032 . 1 . . 502 . . 84 GLU N . 50734 1 627 . 1 . 1 85 85 ALA H H 1 7.592 0.002 . 1 . . 92 . . 85 ALA H . 50734 1 628 . 1 . 1 85 85 ALA HA H 1 4.126 0.008 . 1 . . 458 . . 85 ALA HA . 50734 1 629 . 1 . 1 85 85 ALA HB1 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB1 . 50734 1 630 . 1 . 1 85 85 ALA HB2 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB2 . 50734 1 631 . 1 . 1 85 85 ALA HB3 H 1 1.483 0.005 . 1 . . 457 . . 85 ALA HB3 . 50734 1 632 . 1 . 1 85 85 ALA C C 13 180.014 0.016 . 1 . . 384 . . 85 ALA C . 50734 1 633 . 1 . 1 85 85 ALA CA C 13 54.703 0.077 . 1 . . 385 . . 85 ALA CA . 50734 1 634 . 1 . 1 85 85 ALA CB C 13 18.524 0.05 . 1 . . 277 . . 85 ALA CB . 50734 1 635 . 1 . 1 85 85 ALA N N 15 122.164 0.058 . 1 . . 93 . . 85 ALA N . 50734 1 636 . 1 . 1 86 86 LEU H H 1 8.056 0.025 . 1 . . 115 . . 86 LEU H . 50734 1 637 . 1 . 1 86 86 LEU HA H 1 4.147 0.021 . 1 . . 980 . . 86 LEU HA . 50734 1 638 . 1 . 1 86 86 LEU HB2 H 1 1.481 0.023 . 2 . . 974 . . 86 LEU HB2 . 50734 1 639 . 1 . 1 86 86 LEU HB3 H 1 1.800 0.017 . 2 . . 975 . . 86 LEU HB3 . 50734 1 640 . 1 . 1 86 86 LEU C C 13 177.760 0.019 . 1 . . 381 . . 86 LEU C . 50734 1 641 . 1 . 1 86 86 LEU CA C 13 56.423 0.075 . 1 . . 382 . . 86 LEU CA . 50734 1 642 . 1 . 1 86 86 LEU CB C 13 42.739 0.084 . 1 . . 383 . . 86 LEU CB . 50734 1 643 . 1 . 1 86 86 LEU N N 15 117.955 0.092 . 1 . . 116 . . 86 LEU N . 50734 1 644 . 1 . 1 87 87 ALA H H 1 7.240 0.004 . 1 . . 165 . . 87 ALA H . 50734 1 645 . 1 . 1 87 87 ALA HA H 1 4.421 0.01 . 1 . . 833 . . 87 ALA HA . 50734 1 646 . 1 . 1 87 87 ALA HB1 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB1 . 50734 1 647 . 1 . 1 87 87 ALA HB2 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB2 . 50734 1 648 . 1 . 1 87 87 ALA HB3 H 1 1.494 0.011 . 1 . . 835 . . 87 ALA HB3 . 50734 1 649 . 1 . 1 87 87 ALA C C 13 176.840 0.016 . 1 . . 380 . . 87 ALA C . 50734 1 650 . 1 . 1 87 87 ALA CA C 13 52.275 0.011 . 1 . . 379 . . 87 ALA CA . 50734 1 651 . 1 . 1 87 87 ALA CB C 13 19.017 0.068 . 1 . . 227 . . 87 ALA CB . 50734 1 652 . 1 . 1 87 87 ALA N N 15 120.283 0.083 . 1 . . 166 . . 87 ALA N . 50734 1 653 . 1 . 1 88 88 LYS H H 1 7.197 0.004 . 1 . . 38 . . 88 LYS H . 50734 1 654 . 1 . 1 88 88 LYS HA H 1 4.080 0.009 . 1 . . 834 . . 88 LYS HA . 50734 1 655 . 1 . 1 88 88 LYS HB2 H 1 1.799 0.001 . 1 . . 836 . . 88 LYS HB2 . 50734 1 656 . 1 . 1 88 88 LYS HB3 H 1 1.799 0.001 . 1 . . 837 . . 88 LYS HB3 . 50734 1 657 . 1 . 1 88 88 LYS C C 13 181.273 . . 1 . . 376 . . 88 LYS C . 50734 1 658 . 1 . 1 88 88 LYS CA C 13 58.290 0.054 . 1 . . 378 . . 88 LYS CA . 50734 1 659 . 1 . 1 88 88 LYS CB C 13 33.357 . . 1 . . 226 . . 88 LYS CB . 50734 1 660 . 1 . 1 88 88 LYS N N 15 125.000 0.042 . 1 . . 39 . . 88 LYS N . 50734 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50734 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _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 '3D HNCACB' . . . 50734 2 2 '3D HNCO' . . . 50734 2 3 '3D HNCA' . . . 50734 2 4 '3D HBHA(CO)NH' . . . 50734 2 5 '3D HN(CO)CA' . . . 50734 2 6 '3D HN(CA)CO' . . . 50734 2 7 '3D HCCH-TOCSY' . . . 50734 2 8 '3D HCCH-COSY' . . . 50734 2 9 '3D 1H-15N TOCSY' . . . 50734 2 10 '3D 1H-15N NOESY' . . . 50734 2 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 . . 50734 2 2 $software_2 . . 50734 2 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 . 2 . 1 3 3 PRO HA H 1 4.526 0.001 . 1 . . 918 . . 3 PRO HA . 50734 2 2 . 2 . 1 3 3 PRO HB2 H 1 1.662 . . 2 . . 922 . . 3 PRO HB2 . 50734 2 3 . 2 . 1 3 3 PRO HB3 H 1 2.301 . . 2 . . 923 . . 3 PRO HB3 . 50734 2 4 . 2 . 1 3 3 PRO C C 13 176.936 0.022 . 1 . . 631 . . 3 PRO C . 50734 2 5 . 2 . 1 3 3 PRO CA C 13 63.329 0.024 . 1 . . 630 . . 3 PRO CA . 50734 2 6 . 2 . 1 3 3 PRO CB C 13 32.205 0.084 . 1 . . 217 . . 3 PRO CB . 50734 2 7 . 2 . 1 4 4 VAL H H 1 8.420 0.018 . 1 . . 153 . . 4 VAL H . 50734 2 8 . 2 . 1 4 4 VAL HA H 1 4.642 0.005 . 1 . . 919 . . 4 VAL HA . 50734 2 9 . 2 . 1 4 4 VAL HB H 1 1.779 0.003 . 1 . . 917 . . 4 VAL HB . 50734 2 10 . 2 . 1 4 4 VAL C C 13 174.446 0.022 . 1 . . 617 . . 4 VAL C . 50734 2 11 . 2 . 1 4 4 VAL CA C 13 61.273 0.034 . 1 . . 628 . . 4 VAL CA . 50734 2 12 . 2 . 1 4 4 VAL CB C 13 34.719 0.065 . 1 . . 216 . . 4 VAL CB . 50734 2 13 . 2 . 1 4 4 VAL N N 15 122.417 0.07 . 1 . . 154 . . 4 VAL N . 50734 2 14 . 2 . 1 5 5 GLN H H 1 8.844 0.01 . 1 . . 117 . . 5 GLN H . 50734 2 15 . 2 . 1 5 5 GLN HA H 1 4.911 0.018 . 1 . . 920 . . 5 GLN HA . 50734 2 16 . 2 . 1 5 5 GLN HB2 H 1 2.064 0.022 . 1 . . 924 . . 5 GLN HB2 . 50734 2 17 . 2 . 1 5 5 GLN HB3 H 1 2.064 0.022 . 1 . . 925 . . 5 GLN HB3 . 50734 2 18 . 2 . 1 5 5 GLN HE21 H 1 6.673 0.028 . 1 . . 685 . . 5 GLN HE21 . 50734 2 19 . 2 . 1 5 5 GLN HE22 H 1 7.327 0.019 . 1 . . 690 . . 5 GLN HE22 . 50734 2 20 . 2 . 1 5 5 GLN C C 13 175.150 0.01 . 1 . . 621 . . 5 GLN C . 50734 2 21 . 2 . 1 5 5 GLN CA C 13 54.051 0.061 . 1 . . 620 . . 5 GLN CA . 50734 2 22 . 2 . 1 5 5 GLN CB C 13 30.178 0.059 . 1 . . 692 . . 5 GLN CB . 50734 2 23 . 2 . 1 5 5 GLN CG C 13 33.427 . . 1 . . 694 . . 5 GLN CG . 50734 2 24 . 2 . 1 5 5 GLN CD C 13 179.587 0.006 . 1 . . 693 . . 5 GLN CD . 50734 2 25 . 2 . 1 5 5 GLN N N 15 127.860 0.06 . 1 . . 118 . . 5 GLN N . 50734 2 26 . 2 . 1 5 5 GLN NE2 N 15 110.822 0.212 . 1 . . 691 . . 5 GLN NE2 . 50734 2 27 . 2 . 1 6 6 VAL H H 1 9.027 0.013 . 1 . . 102 . . 6 VAL H . 50734 2 28 . 2 . 1 6 6 VAL HA H 1 4.909 . . 1 . . 921 . . 6 VAL HA . 50734 2 29 . 2 . 1 6 6 VAL C C 13 173.834 . . 1 . . 606 . . 6 VAL C . 50734 2 30 . 2 . 1 6 6 VAL CA C 13 61.456 0.022 . 1 . . 607 . . 6 VAL CA . 50734 2 31 . 2 . 1 6 6 VAL CB C 13 32.557 . . 1 . . 240 . . 6 VAL CB . 50734 2 32 . 2 . 1 6 6 VAL N N 15 129.354 0.066 . 1 . . 103 . . 6 VAL N . 50734 2 33 . 2 . 1 30 30 LYS HA H 1 3.801 . . 1 . . 902 . . 30 LYS HA . 50734 2 34 . 2 . 1 30 30 LYS HB2 H 1 1.186 . . 2 . . 911 . . 30 LYS HB2 . 50734 2 35 . 2 . 1 30 30 LYS HB3 H 1 0.965 0.004 . 2 . . 913 . . 30 LYS HB3 . 50734 2 36 . 2 . 1 30 30 LYS CA C 13 55.990 0.029 . 1 . . 648 . . 30 LYS CA . 50734 2 37 . 2 . 1 30 30 LYS CB C 13 32.378 . . 1 . . 646 . . 30 LYS CB . 50734 2 38 . 2 . 1 31 31 PHE H H 1 7.673 0.011 . 1 . . 562 . . 31 PHE H . 50734 2 39 . 2 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 899 . . 31 PHE HA . 50734 2 40 . 2 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 906 . . 31 PHE HB2 . 50734 2 41 . 2 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 907 . . 31 PHE HB3 . 50734 2 42 . 2 . 1 31 31 PHE C C 13 173.541 . . 1 . . 645 . . 31 PHE C . 50734 2 43 . 2 . 1 31 31 PHE CA C 13 54.519 0.039 . 1 . . 647 . . 31 PHE CA . 50734 2 44 . 2 . 1 31 31 PHE N N 15 115.728 0.076 . 1 . . 561 . . 31 PHE N . 50734 2 45 . 2 . 1 32 32 PRO HA H 1 4.617 . . 1 . . 892 . . 32 PRO HA . 50734 2 46 . 2 . 1 32 32 PRO HB2 H 1 2.321 . . 2 . . 983 . . 32 PRO HB2 . 50734 2 47 . 2 . 1 32 32 PRO HB3 H 1 1.978 . . 2 . . 984 . . 32 PRO HB3 . 50734 2 48 . 2 . 1 32 32 PRO C C 13 178.446 0.018 . 1 . . 572 . . 32 PRO C . 50734 2 49 . 2 . 1 32 32 PRO CA C 13 64.775 0.078 . 1 . . 573 . . 32 PRO CA . 50734 2 50 . 2 . 1 32 32 PRO CB C 13 31.799 . . 1 . . 574 . . 32 PRO CB . 50734 2 51 . 2 . 1 33 33 ASN H H 1 8.868 0.018 . 1 . . 42 . . 33 ASN H . 50734 2 52 . 2 . 1 33 33 ASN HA H 1 4.826 0.018 . 1 . . 888 . . 33 ASN HA . 50734 2 53 . 2 . 1 33 33 ASN HB2 H 1 2.752 . . 2 . . 883 . . 33 ASN HB2 . 50734 2 54 . 2 . 1 33 33 ASN HB3 H 1 3.013 0.012 . 2 . . 884 . . 33 ASN HB3 . 50734 2 55 . 2 . 1 33 33 ASN C C 13 174.368 0.01 . 1 . . 569 . . 33 ASN C . 50734 2 56 . 2 . 1 33 33 ASN CA C 13 53.305 0.089 . 1 . . 571 . . 33 ASN CA . 50734 2 57 . 2 . 1 33 33 ASN CB C 13 38.688 0.011 . 1 . . 566 . . 33 ASN CB . 50734 2 58 . 2 . 1 33 33 ASN N N 15 115.826 0.042 . 1 . . 43 . . 33 ASN N . 50734 2 59 . 2 . 1 34 34 ALA H H 1 7.325 0.007 . 1 . . 563 . . 34 ALA H . 50734 2 60 . 2 . 1 34 34 ALA HA H 1 4.488 0.021 . 1 . . 887 . . 34 ALA HA . 50734 2 61 . 2 . 1 34 34 ALA HB1 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB1 . 50734 2 62 . 2 . 1 34 34 ALA HB2 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB2 . 50734 2 63 . 2 . 1 34 34 ALA HB3 H 1 1.435 0.0 . 1 . . 878 . . 34 ALA HB3 . 50734 2 64 . 2 . 1 34 34 ALA C C 13 177.259 0.04 . 1 . . 557 . . 34 ALA C . 50734 2 65 . 2 . 1 34 34 ALA CA C 13 51.391 0.065 . 1 . . 556 . . 34 ALA CA . 50734 2 66 . 2 . 1 34 34 ALA CB C 13 22.341 0.055 . 1 . . 555 . . 34 ALA CB . 50734 2 67 . 2 . 1 34 34 ALA N N 15 121.912 0.047 . 1 . . 564 . . 34 ALA N . 50734 2 68 . 2 . 1 35 35 ASP H H 1 8.663 0.027 . 1 . . 56 . . 35 ASP H . 50734 2 69 . 2 . 1 35 35 ASP HA H 1 4.675 0.005 . 1 . . 853 . . 35 ASP HA . 50734 2 70 . 2 . 1 35 35 ASP HB2 H 1 2.899 0.011 . 2 . . 875 . . 35 ASP HB2 . 50734 2 71 . 2 . 1 35 35 ASP HB3 H 1 2.467 0.015 . 2 . . 876 . . 35 ASP HB3 . 50734 2 72 . 2 . 1 35 35 ASP C C 13 173.698 0.021 . 1 . . 549 . . 35 ASP C . 50734 2 73 . 2 . 1 35 35 ASP CA C 13 53.431 0.093 . 1 . . 554 . . 35 ASP CA . 50734 2 74 . 2 . 1 35 35 ASP CB C 13 38.930 0.089 . 1 . . 553 . . 35 ASP CB . 50734 2 75 . 2 . 1 35 35 ASP N N 15 122.623 0.049 . 1 . . 57 . . 35 ASP N . 50734 2 76 . 2 . 1 36 36 ILE H H 1 7.524 0.007 . 1 . . 28 . . 36 ILE H . 50734 2 77 . 2 . 1 36 36 ILE HA H 1 4.591 0.014 . 1 . . 851 . . 36 ILE HA . 50734 2 78 . 2 . 1 36 36 ILE HB H 1 1.418 0.008 . 1 . . 868 . . 36 ILE HB . 50734 2 79 . 2 . 1 36 36 ILE C C 13 175.106 0.008 . 1 . . 548 . . 36 ILE C . 50734 2 80 . 2 . 1 36 36 ILE CA C 13 59.850 0.023 . 1 . . 547 . . 36 ILE CA . 50734 2 81 . 2 . 1 36 36 ILE CB C 13 40.849 0.056 . 1 . . 234 . . 36 ILE CB . 50734 2 82 . 2 . 1 36 36 ILE N N 15 123.286 0.043 . 1 . . 29 . . 36 ILE N . 50734 2 83 . 2 . 1 37 37 LYS H H 1 8.611 0.003 . 1 . . 16 . . 37 LYS H . 50734 2 84 . 2 . 1 37 37 LYS HA H 1 4.706 0.017 . 1 . . 856 . . 37 LYS HA . 50734 2 85 . 2 . 1 37 37 LYS HB2 H 1 1.775 . . 1 . . 869 . . 37 LYS HB2 . 50734 2 86 . 2 . 1 37 37 LYS HB3 H 1 1.775 . . 1 . . 870 . . 37 LYS HB3 . 50734 2 87 . 2 . 1 37 37 LYS C C 13 174.665 0.013 . 1 . . 412 . . 37 LYS C . 50734 2 88 . 2 . 1 37 37 LYS CA C 13 54.673 0.069 . 1 . . 411 . . 37 LYS CA . 50734 2 89 . 2 . 1 37 37 LYS CB C 13 34.944 0.07 . 1 . . 274 . . 37 LYS CB . 50734 2 90 . 2 . 1 37 37 LYS N N 15 127.931 0.051 . 1 . . 17 . . 37 LYS N . 50734 2 91 . 2 . 1 38 38 PHE H H 1 8.957 0.027 . 1 . . 139 . . 38 PHE H . 50734 2 92 . 2 . 1 38 38 PHE HA H 1 5.673 . . 1 . . 857 . . 38 PHE HA . 50734 2 93 . 2 . 1 38 38 PHE HB2 H 1 3.526 . . 2 . . 859 . . 38 PHE HB2 . 50734 2 94 . 2 . 1 38 38 PHE HB3 H 1 2.944 . . 2 . . 860 . . 38 PHE HB3 . 50734 2 95 . 2 . 1 38 38 PHE C C 13 176.431 0.043 . 1 . . 535 . . 38 PHE C . 50734 2 96 . 2 . 1 38 38 PHE CA C 13 57.655 0.014 . 1 . . 537 . . 38 PHE CA . 50734 2 97 . 2 . 1 38 38 PHE CB C 13 41.667 0.072 . 1 . . 536 . . 38 PHE CB . 50734 2 98 . 2 . 1 38 38 PHE N N 15 122.705 0.054 . 1 . . 140 . . 38 PHE N . 50734 2 99 . 2 . 1 39 39 SER H H 1 9.591 0.01 . 1 . . 533 . . 39 SER H . 50734 2 100 . 2 . 1 39 39 SER HB2 H 1 3.878 0.002 . 1 . . 985 . . 39 SER HB2 . 50734 2 101 . 2 . 1 39 39 SER C C 13 172.301 . . 1 . . 534 . . 39 SER C . 50734 2 102 . 2 . 1 39 39 SER CB C 13 65.828 . . 1 . . 538 . . 39 SER CB . 50734 2 103 . 2 . 1 39 39 SER N N 15 117.777 0.038 . 1 . . 532 . . 39 SER N . 50734 2 104 . 2 . 1 53 53 GLU C C 13 176.252 . . 1 . . 598 . . 53 GLU C . 50734 2 105 . 2 . 1 53 53 GLU CA C 13 54.107 . . 1 . . 601 . . 53 GLU CA . 50734 2 106 . 2 . 1 53 53 GLU CB C 13 33.647 . . 1 . . 600 . . 53 GLU CB . 50734 2 107 . 2 . 1 54 54 VAL H H 1 8.835 0.003 . 1 . . 599 . . 54 VAL H . 50734 2 108 . 2 . 1 54 54 VAL HA H 1 4.644 0.013 . 1 . . 916 . . 54 VAL HA . 50734 2 109 . 2 . 1 54 54 VAL HB H 1 1.983 . . 1 . . 494 . . 54 VAL HB . 50734 2 110 . 2 . 1 54 54 VAL C C 13 175.989 0.016 . 1 . . 588 . . 54 VAL C . 50734 2 111 . 2 . 1 54 54 VAL CA C 13 61.154 0.044 . 1 . . 590 . . 54 VAL CA . 50734 2 112 . 2 . 1 54 54 VAL CB C 13 33.584 0.079 . 1 . . 593 . . 54 VAL CB . 50734 2 113 . 2 . 1 54 54 VAL N N 15 120.877 0.031 . 1 . . 597 . . 54 VAL N . 50734 2 114 . 2 . 1 55 55 ASN H H 1 9.841 0.011 . 1 . . 76 . . 55 ASN H . 50734 2 115 . 2 . 1 55 55 ASN HA H 1 4.553 . . 1 . . 683 . . 55 ASN HA . 50734 2 116 . 2 . 1 55 55 ASN HB2 H 1 2.848 0.01 . 2 . . 682 . . 55 ASN HB2 . 50734 2 117 . 2 . 1 55 55 ASN HB3 H 1 3.285 0.009 . 2 . . 684 . . 55 ASN HB3 . 50734 2 118 . 2 . 1 55 55 ASN HD21 H 1 7.843 0.042 . 1 . . 161 . . 55 ASN HD21 . 50734 2 119 . 2 . 1 55 55 ASN HD22 H 1 7.013 0.024 . 1 . . 716 . . 55 ASN HD22 . 50734 2 120 . 2 . 1 55 55 ASN C C 13 175.766 0.015 . 1 . . 586 . . 55 ASN C . 50734 2 121 . 2 . 1 55 55 ASN CA C 13 53.989 0.024 . 1 . . 583 . . 55 ASN CA . 50734 2 122 . 2 . 1 55 55 ASN CB C 13 36.343 0.043 . 1 . . 265 . . 55 ASN CB . 50734 2 123 . 2 . 1 55 55 ASN N N 15 130.752 0.084 . 1 . . 77 . . 55 ASN N . 50734 2 124 . 2 . 1 55 55 ASN ND2 N 15 109.468 0.095 . 1 . . 162 . . 55 ASN ND2 . 50734 2 125 . 2 . 1 56 56 GLY H H 1 9.066 0.025 . 1 . . 585 . . 56 GLY H . 50734 2 126 . 2 . 1 56 56 GLY C C 13 173.114 . . 1 . . 587 . . 56 GLY C . 50734 2 127 . 2 . 1 56 56 GLY N N 15 103.340 0.073 . 1 . . 584 . . 56 GLY N . 50734 2 128 . 2 . 1 81 81 LYS HA H 1 4.251 . . 1 . . 957 . . 81 LYS HA . 50734 2 129 . 2 . 1 81 81 LYS HB2 H 1 2.215 . . 1 . . 955 . . 81 LYS HB2 . 50734 2 130 . 2 . 1 81 81 LYS HB3 H 1 2.215 . . 1 . . 956 . . 81 LYS HB3 . 50734 2 131 . 2 . 1 81 81 LYS C C 13 179.847 . . 1 . . 636 . . 81 LYS C . 50734 2 132 . 2 . 1 81 81 LYS CA C 13 57.367 0.064 . 1 . . 638 . . 81 LYS CA . 50734 2 133 . 2 . 1 81 81 LYS CB C 13 31.571 . . 1 . . 640 . . 81 LYS CB . 50734 2 134 . 2 . 1 82 82 ILE H H 1 8.295 0.012 . 1 . . 526 . . 82 ILE H . 50734 2 135 . 2 . 1 82 82 ILE HA H 1 3.431 0.006 . 1 . . 958 . . 82 ILE HA . 50734 2 136 . 2 . 1 82 82 ILE HB H 1 1.902 0.007 . 1 . . 959 . . 82 ILE HB . 50734 2 137 . 2 . 1 82 82 ILE C C 13 177.187 0.01 . 1 . . 637 . . 82 ILE C . 50734 2 138 . 2 . 1 82 82 ILE CA C 13 66.144 0.024 . 1 . . 525 . . 82 ILE CA . 50734 2 139 . 2 . 1 82 82 ILE CB C 13 37.568 0.055 . 1 . . 639 . . 82 ILE CB . 50734 2 140 . 2 . 1 82 82 ILE N N 15 122.026 0.067 . 1 . . 527 . . 82 ILE N . 50734 2 141 . 2 . 1 83 83 GLY H H 1 9.026 0.016 . 1 . . 169 . . 83 GLY H . 50734 2 142 . 2 . 1 83 83 GLY HA2 H 1 3.637 0.01 . 2 . . 960 . . 83 GLY HA2 . 50734 2 143 . 2 . 1 83 83 GLY HA3 H 1 4.156 0.027 . 2 . . 961 . . 83 GLY HA3 . 50734 2 144 . 2 . 1 83 83 GLY C C 13 177.135 0.057 . 1 . . 523 . . 83 GLY C . 50734 2 145 . 2 . 1 83 83 GLY CA C 13 47.314 0.051 . 1 . . 288 . . 83 GLY CA . 50734 2 146 . 2 . 1 83 83 GLY N N 15 107.066 0.084 . 1 . . 170 . . 83 GLY N . 50734 2 147 . 2 . 1 84 84 GLU H H 1 7.996 0.011 . 1 . . 151 . . 84 GLU H . 50734 2 148 . 2 . 1 84 84 GLU HA H 1 4.068 0.013 . 1 . . 969 . . 84 GLU HA . 50734 2 149 . 2 . 1 84 84 GLU HB2 H 1 2.174 0.022 . 1 . . 965 . . 84 GLU HB2 . 50734 2 150 . 2 . 1 84 84 GLU HB3 H 1 2.174 0.022 . 1 . . 966 . . 84 GLU HB3 . 50734 2 151 . 2 . 1 84 84 GLU C C 13 178.833 0.018 . 1 . . 513 . . 84 GLU C . 50734 2 152 . 2 . 1 84 84 GLU CA C 13 59.223 0.041 . 1 . . 644 . . 84 GLU CA . 50734 2 153 . 2 . 1 84 84 GLU CB C 13 29.900 0.071 . 1 . . 520 . . 84 GLU CB . 50734 2 154 . 2 . 1 84 84 GLU N N 15 121.001 0.051 . 1 . . 152 . . 84 GLU N . 50734 2 155 . 2 . 1 85 85 ALA H H 1 7.591 0.002 . 1 . . 387 . . 85 ALA H . 50734 2 156 . 2 . 1 85 85 ALA HA H 1 4.122 0.013 . 1 . . 972 . . 85 ALA HA . 50734 2 157 . 2 . 1 85 85 ALA HB1 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB1 . 50734 2 158 . 2 . 1 85 85 ALA HB2 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB2 . 50734 2 159 . 2 . 1 85 85 ALA HB3 H 1 1.484 0.023 . 1 . . 973 . . 85 ALA HB3 . 50734 2 160 . 2 . 1 85 85 ALA C C 13 180.850 0.015 . 1 . . 511 . . 85 ALA C . 50734 2 161 . 2 . 1 85 85 ALA CA C 13 54.810 0.077 . 1 . . 516 . . 85 ALA CA . 50734 2 162 . 2 . 1 85 85 ALA CB C 13 18.551 0.073 . 1 . . 245 . . 85 ALA CB . 50734 2 163 . 2 . 1 85 85 ALA N N 15 122.156 0.051 . 1 . . 386 . . 85 ALA N . 50734 2 164 . 2 . 1 86 86 LEU H H 1 8.493 0.022 . 1 . . 175 . . 86 LEU H . 50734 2 165 . 2 . 1 86 86 LEU HA H 1 4.277 0.012 . 1 . . 982 . . 86 LEU HA . 50734 2 166 . 2 . 1 86 86 LEU HB2 H 1 1.828 . . 2 . . 976 . . 86 LEU HB2 . 50734 2 167 . 2 . 1 86 86 LEU HB3 H 1 1.378 . . 2 . . 977 . . 86 LEU HB3 . 50734 2 168 . 2 . 1 86 86 LEU C C 13 178.247 0.011 . 1 . . 512 . . 86 LEU C . 50734 2 169 . 2 . 1 86 86 LEU CA C 13 57.001 0.071 . 1 . . 515 . . 86 LEU CA . 50734 2 170 . 2 . 1 86 86 LEU CB C 13 42.439 0.072 . 1 . . 244 . . 86 LEU CB . 50734 2 171 . 2 . 1 86 86 LEU N N 15 119.805 0.116 . 1 . . 176 . . 86 LEU N . 50734 2 172 . 2 . 1 87 87 ALA H H 1 7.239 0.004 . 1 . . 202 . . 87 ALA H . 50734 2 173 . 2 . 1 87 87 ALA HA H 1 4.320 0.012 . 1 . . 838 . . 87 ALA HA . 50734 2 174 . 2 . 1 87 87 ALA HB1 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB1 . 50734 2 175 . 2 . 1 87 87 ALA HB2 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB2 . 50734 2 176 . 2 . 1 87 87 ALA HB3 H 1 1.499 0.009 . 1 . . 842 . . 87 ALA HB3 . 50734 2 177 . 2 . 1 87 87 ALA C C 13 177.581 0.012 . 1 . . 407 . . 87 ALA C . 50734 2 178 . 2 . 1 87 87 ALA CA C 13 52.625 0.045 . 1 . . 408 . . 87 ALA CA . 50734 2 179 . 2 . 1 87 87 ALA CB C 13 18.948 0.018 . 1 . . 285 . . 87 ALA CB . 50734 2 180 . 2 . 1 87 87 ALA N N 15 119.159 0.063 . 1 . . 203 . . 87 ALA N . 50734 2 181 . 2 . 1 88 88 LYS H H 1 7.133 0.004 . 1 . . 78 . . 88 LYS H . 50734 2 182 . 2 . 1 88 88 LYS HA H 1 4.047 0.019 . 1 . . 840 . . 88 LYS HA . 50734 2 183 . 2 . 1 88 88 LYS HB2 H 1 1.851 0.004 . 1 . . 846 . . 88 LYS HB2 . 50734 2 184 . 2 . 1 88 88 LYS HB3 H 1 1.851 0.004 . 1 . . 847 . . 88 LYS HB3 . 50734 2 185 . 2 . 1 88 88 LYS C C 13 181.828 . . 1 . . 410 . . 88 LYS C . 50734 2 186 . 2 . 1 88 88 LYS CA C 13 58.960 0.052 . 1 . . 409 . . 88 LYS CA . 50734 2 187 . 2 . 1 88 88 LYS CB C 13 33.204 . . 1 . . 221 . . 88 LYS CB . 50734 2 188 . 2 . 1 88 88 LYS N N 15 123.682 0.036 . 1 . . 79 . . 88 LYS N . 50734 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 50734 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'oxidized SelW1 chemical shifts' _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 '3D HNCACB' . . . 50734 3 2 '3D HNCO' . . . 50734 3 3 '3D HNCA' . . . 50734 3 4 '3D HBHA(CO)NH' . . . 50734 3 5 '3D HN(CO)CA' . . . 50734 3 6 '3D HN(CA)CO' . . . 50734 3 7 '3D HCCH-TOCSY' . . . 50734 3 8 '3D HCCH-COSY' . . . 50734 3 9 '3D 1H-15N TOCSY' . . . 50734 3 10 '3D 1H-15N NOESY' . . . 50734 3 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 . . 50734 3 2 $software_2 . . 50734 3 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 . 3 . 1 3 3 PRO HA H 1 4.762 0.007 . 1 . . 935 . . 3 PRO HA . 50734 3 2 . 3 . 1 3 3 PRO HB2 H 1 2.268 . . 2 . . 949 . . 3 PRO HB2 . 50734 3 3 . 3 . 1 3 3 PRO HB3 H 1 1.801 . . 2 . . 950 . . 3 PRO HB3 . 50734 3 4 . 3 . 1 3 3 PRO C C 13 176.556 0.012 . 1 . . 625 . . 3 PRO C . 50734 3 5 . 3 . 1 3 3 PRO CA C 13 62.205 0.038 . 1 . . 626 . . 3 PRO CA . 50734 3 6 . 3 . 1 3 3 PRO CB C 13 31.573 0.0 . 1 . . 627 . . 3 PRO CB . 50734 3 7 . 3 . 1 4 4 VAL H H 1 8.247 0.008 . 1 . . 530 . . 4 VAL H . 50734 3 8 . 3 . 1 4 4 VAL HA H 1 4.292 0.008 . 1 . . 933 . . 4 VAL HA . 50734 3 9 . 3 . 1 4 4 VAL HB H 1 1.719 0.003 . 1 . . 945 . . 4 VAL HB . 50734 3 10 . 3 . 1 4 4 VAL HG11 H 1 0.770 . . 1 . . 951 . . 4 VAL HG11 . 50734 3 11 . 3 . 1 4 4 VAL HG12 H 1 0.770 . . 1 . . 951 . . 4 VAL HG12 . 50734 3 12 . 3 . 1 4 4 VAL HG13 H 1 0.770 . . 1 . . 951 . . 4 VAL HG13 . 50734 3 13 . 3 . 1 4 4 VAL HG21 H 1 0.770 . . 1 . . 952 . . 4 VAL HG21 . 50734 3 14 . 3 . 1 4 4 VAL HG22 H 1 0.770 . . 1 . . 952 . . 4 VAL HG22 . 50734 3 15 . 3 . 1 4 4 VAL HG23 H 1 0.770 . . 1 . . 952 . . 4 VAL HG23 . 50734 3 16 . 3 . 1 4 4 VAL C C 13 174.203 0.036 . 1 . . 618 . . 4 VAL C . 50734 3 17 . 3 . 1 4 4 VAL CA C 13 61.841 0.046 . 1 . . 623 . . 4 VAL CA . 50734 3 18 . 3 . 1 4 4 VAL CB C 13 33.750 0.012 . 1 . . 624 . . 4 VAL CB . 50734 3 19 . 3 . 1 4 4 VAL N N 15 122.078 0.048 . 1 . . 531 . . 4 VAL N . 50734 3 20 . 3 . 1 5 5 GLN H H 1 8.678 0.008 . 1 . . 614 . . 5 GLN H . 50734 3 21 . 3 . 1 5 5 GLN HA H 1 4.821 0.009 . 1 . . 932 . . 5 GLN HA . 50734 3 22 . 3 . 1 5 5 GLN HB2 H 1 2.137 0.029 . 1 . . 946 . . 5 GLN HB2 . 50734 3 23 . 3 . 1 5 5 GLN HB3 H 1 2.137 0.029 . 1 . . 947 . . 5 GLN HB3 . 50734 3 24 . 3 . 1 5 5 GLN HE21 H 1 7.298 0.019 . 1 . . 697 . . 5 GLN HE21 . 50734 3 25 . 3 . 1 5 5 GLN HE22 H 1 6.719 0.028 . 1 . . 699 . . 5 GLN HE22 . 50734 3 26 . 3 . 1 5 5 GLN C C 13 175.175 0.008 . 1 . . 612 . . 5 GLN C . 50734 3 27 . 3 . 1 5 5 GLN CA C 13 54.532 0.019 . 1 . . 616 . . 5 GLN CA . 50734 3 28 . 3 . 1 5 5 GLN CB C 13 29.951 0.073 . 1 . . 622 . . 5 GLN CB . 50734 3 29 . 3 . 1 5 5 GLN CG C 13 33.609 0.032 . 1 . . 695 . . 5 GLN CG . 50734 3 30 . 3 . 1 5 5 GLN CD C 13 179.544 0.005 . 1 . . 698 . . 5 GLN CD . 50734 3 31 . 3 . 1 5 5 GLN N N 15 126.750 0.024 . 1 . . 615 . . 5 GLN N . 50734 3 32 . 3 . 1 5 5 GLN NE2 N 15 110.891 0.273 . 1 . . 696 . . 5 GLN NE2 . 50734 3 33 . 3 . 1 6 6 VAL H H 1 8.936 0.012 . 1 . . 608 . . 6 VAL H . 50734 3 34 . 3 . 1 6 6 VAL HA H 1 4.877 . . 1 . . 948 . . 6 VAL HA . 50734 3 35 . 3 . 1 6 6 VAL HB H 1 1.743 . . 1 . . 930 . . 6 VAL HB . 50734 3 36 . 3 . 1 6 6 VAL HG11 H 1 0.934 . . 2 . . 928 . . 6 VAL HG11 . 50734 3 37 . 3 . 1 6 6 VAL HG12 H 1 0.934 . . 2 . . 928 . . 6 VAL HG12 . 50734 3 38 . 3 . 1 6 6 VAL HG13 H 1 0.934 . . 2 . . 928 . . 6 VAL HG13 . 50734 3 39 . 3 . 1 6 6 VAL HG21 H 1 0.672 . . 2 . . 929 . . 6 VAL HG21 . 50734 3 40 . 3 . 1 6 6 VAL HG22 H 1 0.672 . . 2 . . 929 . . 6 VAL HG22 . 50734 3 41 . 3 . 1 6 6 VAL HG23 H 1 0.672 . . 2 . . 929 . . 6 VAL HG23 . 50734 3 42 . 3 . 1 6 6 VAL C C 13 173.708 . . 1 . . 613 . . 6 VAL C . 50734 3 43 . 3 . 1 6 6 VAL CA C 13 61.558 . . 1 . . 611 . . 6 VAL CA . 50734 3 44 . 3 . 1 6 6 VAL CB C 13 32.623 . . 1 . . 610 . . 6 VAL CB . 50734 3 45 . 3 . 1 6 6 VAL N N 15 129.053 0.052 . 1 . . 609 . . 6 VAL N . 50734 3 46 . 3 . 1 30 30 LYS HA H 1 3.801 . . 1 . . 903 . . 30 LYS HA . 50734 3 47 . 3 . 1 30 30 LYS HB2 H 1 1.186 0.0 . 2 . . 910 . . 30 LYS HB2 . 50734 3 48 . 3 . 1 30 30 LYS HB3 H 1 0.959 . . 2 . . 912 . . 30 LYS HB3 . 50734 3 49 . 3 . 1 31 31 PHE H H 1 7.682 0.005 . 1 . . 651 . . 31 PHE H . 50734 3 50 . 3 . 1 31 31 PHE HA H 1 4.991 . . 1 . . 900 . . 31 PHE HA . 50734 3 51 . 3 . 1 31 31 PHE HB2 H 1 2.861 . . 1 . . 908 . . 31 PHE HB2 . 50734 3 52 . 3 . 1 31 31 PHE HB3 H 1 2.861 . . 1 . . 909 . . 31 PHE HB3 . 50734 3 53 . 3 . 1 31 31 PHE C C 13 173.255 . . 1 . . 649 . . 31 PHE C . 50734 3 54 . 3 . 1 31 31 PHE N N 15 115.853 0.024 . 1 . . 650 . . 31 PHE N . 50734 3 55 . 3 . 1 32 32 PRO HA H 1 4.628 . . 1 . . 894 . . 32 PRO HA . 50734 3 56 . 3 . 1 32 32 PRO HB2 H 1 1.948 0.01 . 2 . . 895 . . 32 PRO HB2 . 50734 3 57 . 3 . 1 32 32 PRO HB3 H 1 2.321 . . 2 . . 897 . . 32 PRO HB3 . 50734 3 58 . 3 . 1 32 32 PRO C C 13 178.290 0.033 . 1 . . 577 . . 32 PRO C . 50734 3 59 . 3 . 1 32 32 PRO CA C 13 64.957 0.044 . 1 . . 580 . . 32 PRO CA . 50734 3 60 . 3 . 1 32 32 PRO CB C 13 31.695 0.043 . 1 . . 582 . . 32 PRO CB . 50734 3 61 . 3 . 1 33 33 ASN H H 1 8.795 0.025 . 1 . . 576 . . 33 ASN H . 50734 3 62 . 3 . 1 33 33 ASN HA H 1 4.832 0.016 . 1 . . 891 . . 33 ASN HA . 50734 3 63 . 3 . 1 33 33 ASN HB2 H 1 2.780 0.021 . 2 . . 885 . . 33 ASN HB2 . 50734 3 64 . 3 . 1 33 33 ASN HB3 H 1 3.009 0.015 . 2 . . 886 . . 33 ASN HB3 . 50734 3 65 . 3 . 1 33 33 ASN C C 13 174.418 0.017 . 1 . . 568 . . 33 ASN C . 50734 3 66 . 3 . 1 33 33 ASN CA C 13 53.149 0.046 . 1 . . 570 . . 33 ASN CA . 50734 3 67 . 3 . 1 33 33 ASN CB C 13 38.963 . . 1 . . 567 . . 33 ASN CB . 50734 3 68 . 3 . 1 33 33 ASN N N 15 115.521 0.061 . 1 . . 575 . . 33 ASN N . 50734 3 69 . 3 . 1 34 34 ALA H H 1 7.328 0.006 . 1 . . 391 . . 34 ALA H . 50734 3 70 . 3 . 1 34 34 ALA HA H 1 4.500 0.006 . 1 . . 880 . . 34 ALA HA . 50734 3 71 . 3 . 1 34 34 ALA HB1 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB1 . 50734 3 72 . 3 . 1 34 34 ALA HB2 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB2 . 50734 3 73 . 3 . 1 34 34 ALA HB3 H 1 1.435 0.0 . 1 . . 877 . . 34 ALA HB3 . 50734 3 74 . 3 . 1 34 34 ALA C C 13 177.112 0.017 . 1 . . 558 . . 34 ALA C . 50734 3 75 . 3 . 1 34 34 ALA CA C 13 51.354 0.055 . 1 . . 560 . . 34 ALA CA . 50734 3 76 . 3 . 1 34 34 ALA CB C 13 22.175 0.074 . 1 . . 559 . . 34 ALA CB . 50734 3 77 . 3 . 1 34 34 ALA N N 15 122.319 0.054 . 1 . . 390 . . 34 ALA N . 50734 3 78 . 3 . 1 35 35 ASP H H 1 8.670 0.025 . 1 . . 136 . . 35 ASP H . 50734 3 79 . 3 . 1 35 35 ASP HA H 1 4.721 0.008 . 1 . . 855 . . 35 ASP HA . 50734 3 80 . 3 . 1 35 35 ASP HB2 H 1 2.485 0.004 . 2 . . 871 . . 35 ASP HB2 . 50734 3 81 . 3 . 1 35 35 ASP HB3 H 1 2.883 0.012 . 2 . . 872 . . 35 ASP HB3 . 50734 3 82 . 3 . 1 35 35 ASP C C 13 173.622 0.022 . 1 . . 551 . . 35 ASP C . 50734 3 83 . 3 . 1 35 35 ASP CA C 13 53.564 0.076 . 1 . . 550 . . 35 ASP CA . 50734 3 84 . 3 . 1 35 35 ASP CB C 13 39.417 0.047 . 1 . . 261 . . 35 ASP CB . 50734 3 85 . 3 . 1 35 35 ASP N N 15 123.011 0.049 . 1 . . 137 . . 35 ASP N . 50734 3 86 . 3 . 1 36 36 ILE H H 1 7.463 0.007 . 1 . . 50 . . 36 ILE H . 50734 3 87 . 3 . 1 36 36 ILE HA H 1 4.576 0.006 . 1 . . 852 . . 36 ILE HA . 50734 3 88 . 3 . 1 36 36 ILE HB H 1 1.447 0.018 . 1 . . 867 . . 36 ILE HB . 50734 3 89 . 3 . 1 36 36 ILE C C 13 175.134 0.015 . 1 . . 414 . . 36 ILE C . 50734 3 90 . 3 . 1 36 36 ILE CA C 13 59.395 0.037 . 1 . . 413 . . 36 ILE CA . 50734 3 91 . 3 . 1 36 36 ILE CB C 13 40.449 0.085 . 1 . . 552 . . 36 ILE CB . 50734 3 92 . 3 . 1 36 36 ILE N N 15 124.267 0.039 . 1 . . 51 . . 36 ILE N . 50734 3 93 . 3 . 1 37 37 LYS H H 1 8.999 0.009 . 1 . . 72 . . 37 LYS H . 50734 3 94 . 3 . 1 37 37 LYS HA H 1 4.687 0.01 . 1 . . 849 . . 37 LYS HA . 50734 3 95 . 3 . 1 37 37 LYS HB2 H 1 1.683 0.005 . 1 . . 865 . . 37 LYS HB2 . 50734 3 96 . 3 . 1 37 37 LYS HB3 H 1 1.683 0.005 . 1 . . 866 . . 37 LYS HB3 . 50734 3 97 . 3 . 1 37 37 LYS C C 13 174.803 0.018 . 1 . . 544 . . 37 LYS C . 50734 3 98 . 3 . 1 37 37 LYS CA C 13 54.259 0.045 . 1 . . 543 . . 37 LYS CA . 50734 3 99 . 3 . 1 37 37 LYS CB C 13 34.117 0.042 . 1 . . 542 . . 37 LYS CB . 50734 3 100 . 3 . 1 37 37 LYS N N 15 127.964 0.053 . 1 . . 73 . . 37 LYS N . 50734 3 101 . 3 . 1 38 38 PHE H H 1 8.970 0.027 . 1 . . 44 . . 38 PHE H . 50734 3 102 . 3 . 1 38 38 PHE HA H 1 5.664 . . 1 . . 848 . . 38 PHE HA . 50734 3 103 . 3 . 1 38 38 PHE HB2 H 1 2.965 . . 2 . . 858 . . 38 PHE HB2 . 50734 3 104 . 3 . 1 38 38 PHE HB3 H 1 3.519 . . 2 . . 861 . . 38 PHE HB3 . 50734 3 105 . 3 . 1 38 38 PHE C C 13 176.589 . . 1 . . 539 . . 38 PHE C . 50734 3 106 . 3 . 1 38 38 PHE CA C 13 57.781 . . 1 . . 546 . . 38 PHE CA . 50734 3 107 . 3 . 1 38 38 PHE CB C 13 41.400 . . 1 . . 540 . . 38 PHE CB . 50734 3 108 . 3 . 1 38 38 PHE N N 15 123.717 0.048 . 1 . . 45 . . 38 PHE N . 50734 3 109 . 3 . 1 53 53 GLU HB2 H 1 2.239 . . 2 . . 990 . . 53 GLU HB2 . 50734 3 110 . 3 . 1 53 53 GLU HB3 H 1 1.634 . . 2 . . 991 . . 53 GLU HB3 . 50734 3 111 . 3 . 1 53 53 GLU C C 13 176.307 0.013 . 1 . . 596 . . 53 GLU C . 50734 3 112 . 3 . 1 54 54 VAL H H 1 8.794 0.003 . 1 . . 594 . . 54 VAL H . 50734 3 113 . 3 . 1 54 54 VAL HA H 1 4.775 . . 1 . . 915 . . 54 VAL HA . 50734 3 114 . 3 . 1 54 54 VAL HB H 1 1.967 0.012 . 1 . . 914 . . 54 VAL HB . 50734 3 115 . 3 . 1 54 54 VAL HG11 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG11 . 50734 3 116 . 3 . 1 54 54 VAL HG12 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG12 . 50734 3 117 . 3 . 1 54 54 VAL HG13 H 1 0.668 0.003 . 2 . . 986 . . 54 VAL HG13 . 50734 3 118 . 3 . 1 54 54 VAL HG21 H 1 0.908 . . 2 . . 988 . . 54 VAL HG21 . 50734 3 119 . 3 . 1 54 54 VAL HG22 H 1 0.908 . . 2 . . 988 . . 54 VAL HG22 . 50734 3 120 . 3 . 1 54 54 VAL HG23 H 1 0.908 . . 2 . . 988 . . 54 VAL HG23 . 50734 3 121 . 3 . 1 54 54 VAL C C 13 176.327 0.027 . 1 . . 589 . . 54 VAL C . 50734 3 122 . 3 . 1 54 54 VAL CA C 13 61.020 0.032 . 1 . . 592 . . 54 VAL CA . 50734 3 123 . 3 . 1 54 54 VAL CB C 13 33.513 0.055 . 1 . . 281 . . 54 VAL CB . 50734 3 124 . 3 . 1 54 54 VAL N N 15 120.831 0.068 . 1 . . 595 . . 54 VAL N . 50734 3 125 . 3 . 1 55 55 ASN H H 1 10.077 0.015 . 1 . . 48 . . 55 ASN H . 50734 3 126 . 3 . 1 55 55 ASN HA H 1 4.510 0.011 . 1 . . 491 . . 55 ASN HA . 50734 3 127 . 3 . 1 55 55 ASN HB2 H 1 2.834 0.012 . 2 . . 489 . . 55 ASN HB2 . 50734 3 128 . 3 . 1 55 55 ASN HB3 H 1 3.284 0.017 . 2 . . 490 . . 55 ASN HB3 . 50734 3 129 . 3 . 1 55 55 ASN HD21 H 1 7.950 0.047 . 1 . . 66 . . 55 ASN HD21 . 50734 3 130 . 3 . 1 55 55 ASN HD22 H 1 6.863 0.056 . 1 . . 191 . . 55 ASN HD22 . 50734 3 131 . 3 . 1 55 55 ASN C C 13 175.753 0.016 . 1 . . 498 . . 55 ASN C . 50734 3 132 . 3 . 1 55 55 ASN CA C 13 53.838 0.067 . 1 . . 500 . . 55 ASN CA . 50734 3 133 . 3 . 1 55 55 ASN CB C 13 36.724 0.042 . 1 . . 280 . . 55 ASN CB . 50734 3 134 . 3 . 1 55 55 ASN N N 15 130.420 0.078 . 1 . . 49 . . 55 ASN N . 50734 3 135 . 3 . 1 55 55 ASN ND2 N 15 111.064 0.199 . 1 . . 67 . . 55 ASN ND2 . 50734 3 136 . 3 . 1 56 56 GLY H H 1 9.144 0.025 . 1 . . 192 . . 56 GLY H . 50734 3 137 . 3 . 1 56 56 GLY HA2 H 1 3.698 0.003 . 2 . . 492 . . 56 GLY HA2 . 50734 3 138 . 3 . 1 56 56 GLY HA3 H 1 4.082 0.003 . 2 . . 493 . . 56 GLY HA3 . 50734 3 139 . 3 . 1 56 56 GLY C C 13 173.102 . . 1 . . 293 . . 56 GLY C . 50734 3 140 . 3 . 1 56 56 GLY CA C 13 45.478 0.044 . 1 . . 292 . . 56 GLY CA . 50734 3 141 . 3 . 1 56 56 GLY N N 15 103.549 0.072 . 1 . . 193 . . 56 GLY N . 50734 3 142 . 3 . 1 83 83 GLY HA2 H 1 3.615 0.009 . 2 . . 962 . . 83 GLY HA2 . 50734 3 143 . 3 . 1 83 83 GLY HA3 H 1 4.137 0.003 . 2 . . 1001 . . 83 GLY HA3 . 50734 3 144 . 3 . 1 83 83 GLY C C 13 177.061 . . 1 . . 642 . . 83 GLY C . 50734 3 145 . 3 . 1 83 83 GLY CA C 13 47.328 0.047 . 1 . . 641 . . 83 GLY CA . 50734 3 146 . 3 . 1 84 84 GLU H H 1 8.036 0.011 . 1 . . 141 . . 84 GLU H . 50734 3 147 . 3 . 1 84 84 GLU HA H 1 4.056 . . 1 . . 971 . . 84 GLU HA . 50734 3 148 . 3 . 1 84 84 GLU HB2 H 1 2.166 0.0 . 1 . . 967 . . 84 GLU HB2 . 50734 3 149 . 3 . 1 84 84 GLU HB3 H 1 2.166 0.0 . 1 . . 968 . . 84 GLU HB3 . 50734 3 150 . 3 . 1 84 84 GLU C C 13 178.864 0.042 . 1 . . 518 . . 84 GLU C . 50734 3 151 . 3 . 1 84 84 GLU CA C 13 59.236 0.075 . 1 . . 519 . . 84 GLU CA . 50734 3 152 . 3 . 1 84 84 GLU CB C 13 29.849 0.073 . 1 . . 643 . . 84 GLU CB . 50734 3 153 . 3 . 1 84 84 GLU N N 15 121.311 0.055 . 1 . . 142 . . 84 GLU N . 50734 3 154 . 3 . 1 85 85 ALA H H 1 7.668 0.004 . 1 . . 84 . . 85 ALA H . 50734 3 155 . 3 . 1 85 85 ALA HA H 1 4.133 0.007 . 1 . . 802 . . 85 ALA HA . 50734 3 156 . 3 . 1 85 85 ALA HB1 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB1 . 50734 3 157 . 3 . 1 85 85 ALA HB2 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB2 . 50734 3 158 . 3 . 1 85 85 ALA HB3 H 1 1.493 0.012 . 1 . . 801 . . 85 ALA HB3 . 50734 3 159 . 3 . 1 85 85 ALA C C 13 180.393 0.009 . 1 . . 507 . . 85 ALA C . 50734 3 160 . 3 . 1 85 85 ALA CA C 13 54.962 0.028 . 1 . . 437 . . 85 ALA CA . 50734 3 161 . 3 . 1 85 85 ALA CB C 13 18.417 0.086 . 1 . . 426 . . 85 ALA CB . 50734 3 162 . 3 . 1 85 85 ALA N N 15 122.211 0.073 . 1 . . 85 . . 85 ALA N . 50734 3 163 . 3 . 1 86 86 LEU H H 1 8.409 0.016 . 1 . . 425 . . 86 LEU H . 50734 3 164 . 3 . 1 86 86 LEU HA H 1 4.086 0.007 . 1 . . 981 . . 86 LEU HA . 50734 3 165 . 3 . 1 86 86 LEU HB2 H 1 1.845 0.006 . 2 . . 978 . . 86 LEU HB2 . 50734 3 166 . 3 . 1 86 86 LEU HB3 H 1 1.460 . . 2 . . 979 . . 86 LEU HB3 . 50734 3 167 . 3 . 1 86 86 LEU C C 13 178.347 0.023 . 1 . . 427 . . 86 LEU C . 50734 3 168 . 3 . 1 86 86 LEU CA C 13 57.239 0.025 . 1 . . 517 . . 86 LEU CA . 50734 3 169 . 3 . 1 86 86 LEU CB C 13 42.254 0.092 . 1 . . 238 . . 86 LEU CB . 50734 3 170 . 3 . 1 86 86 LEU N N 15 119.112 0.082 . 1 . . 424 . . 86 LEU N . 50734 3 171 . 3 . 1 87 87 ALA H H 1 7.395 0.004 . 1 . . 189 . . 87 ALA H . 50734 3 172 . 3 . 1 87 87 ALA HA H 1 4.283 0.011 . 1 . . 839 . . 87 ALA HA . 50734 3 173 . 3 . 1 87 87 ALA HB1 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB1 . 50734 3 174 . 3 . 1 87 87 ALA HB2 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB2 . 50734 3 175 . 3 . 1 87 87 ALA HB3 H 1 1.486 0.014 . 1 . . 843 . . 87 ALA HB3 . 50734 3 176 . 3 . 1 87 87 ALA C C 13 177.828 0.018 . 1 . . 510 . . 87 ALA C . 50734 3 177 . 3 . 1 87 87 ALA CA C 13 52.821 0.068 . 1 . . 508 . . 87 ALA CA . 50734 3 178 . 3 . 1 87 87 ALA CB C 13 19.284 0.03 . 1 . . 230 . . 87 ALA CB . 50734 3 179 . 3 . 1 87 87 ALA N N 15 119.549 0.06 . 1 . . 190 . . 87 ALA N . 50734 3 180 . 3 . 1 88 88 LYS H H 1 7.226 0.005 . 1 . . 98 . . 88 LYS H . 50734 3 181 . 3 . 1 88 88 LYS HA H 1 4.005 0.02 . 1 . . 841 . . 88 LYS HA . 50734 3 182 . 3 . 1 88 88 LYS HB2 H 1 1.859 0.003 . 1 . . 844 . . 88 LYS HB2 . 50734 3 183 . 3 . 1 88 88 LYS HB3 H 1 1.859 0.003 . 1 . . 845 . . 88 LYS HB3 . 50734 3 184 . 3 . 1 88 88 LYS C C 13 181.843 . . 1 . . 509 . . 88 LYS C . 50734 3 185 . 3 . 1 88 88 LYS CA C 13 59.430 0.033 . 1 . . 713 . . 88 LYS CA . 50734 3 186 . 3 . 1 88 88 LYS CB C 13 33.308 . . 1 . . 225 . . 88 LYS CB . 50734 3 187 . 3 . 1 88 88 LYS N N 15 123.654 0.041 . 1 . . 99 . . 88 LYS N . 50734 3 stop_ save_