################################### # 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 50745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 1 2 '3D HNCO' . . . 50745 1 3 '3D HNCA' . . . 50745 1 4 '3D HBHA(CO)NH' . . . 50745 1 5 '3D HN(CA)CO' . . . 50745 1 6 '3D 1H-15N TOCSY' . . . 50745 1 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 1 2 $software_2 . . 50745 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 4.142 0.014 . 1 . . 762 . . 1 MET HA . 50745 1 2 . 1 . 1 1 1 MET HB2 H 1 2.164 0.005 . 1 . . 764 . . 1 MET HB2 . 50745 1 3 . 1 . 1 1 1 MET HB3 H 1 2.164 0.005 . 1 . . 765 . . 1 MET HB3 . 50745 1 4 . 1 . 1 1 1 MET C C 13 171.132 0.01 . 1 . . 610 . . 1 MET C . 50745 1 5 . 1 . 1 1 1 MET CA C 13 55.023 0.034 . 1 . . 609 . . 1 MET CA . 50745 1 6 . 1 . 1 1 1 MET CB C 13 32.427 0.076 . 1 . . 611 . . 1 MET CB . 50745 1 7 . 1 . 1 2 2 ALA H H 1 8.466 0.003 . 1 . . 64 . . 2 ALA H . 50745 1 8 . 1 . 1 2 2 ALA HA H 1 4.442 . . 1 . . 763 . . 2 ALA HA . 50745 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB1 . 50745 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB2 . 50745 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.524 0.007 . 1 . . 766 . . 2 ALA HB3 . 50745 1 12 . 1 . 1 2 2 ALA C C 13 174.797 . . 1 . . 431 . . 2 ALA C . 50745 1 13 . 1 . 1 2 2 ALA CA C 13 50.495 0.029 . 1 . . 432 . . 2 ALA CA . 50745 1 14 . 1 . 1 2 2 ALA CB C 13 20.644 . . 1 . . 228 . . 2 ALA CB . 50745 1 15 . 1 . 1 2 2 ALA N N 15 123.788 0.04 . 1 . . 65 . . 2 ALA N . 50745 1 16 . 1 . 1 3 3 PRO HA H 1 4.603 0.004 . 1 . . 767 . . 3 PRO HA . 50745 1 17 . 1 . 1 3 3 PRO HB3 H 1 1.711 . . 1 . . 772 . . 3 PRO HB3 . 50745 1 18 . 1 . 1 3 3 PRO C C 13 177.236 . . 1 . . 574 . . 3 PRO C . 50745 1 19 . 1 . 1 3 3 PRO CA C 13 62.716 0.063 . 1 . . 573 . . 3 PRO CA . 50745 1 20 . 1 . 1 3 3 PRO CB C 13 32.082 0.045 . 1 . . 576 . . 3 PRO CB . 50745 1 21 . 1 . 1 4 4 VAL H H 1 8.218 0.002 . 1 . . 474 . . 4 VAL H . 50745 1 22 . 1 . 1 4 4 VAL HA H 1 4.390 0.006 . 1 . . 778 . . 4 VAL HA . 50745 1 23 . 1 . 1 4 4 VAL HB H 1 1.706 . . 1 . . 779 . . 4 VAL HB . 50745 1 24 . 1 . 1 4 4 VAL C C 13 174.099 0.009 . 1 . . 560 . . 4 VAL C . 50745 1 25 . 1 . 1 4 4 VAL CA C 13 61.634 0.019 . 1 . . 570 . . 4 VAL CA . 50745 1 26 . 1 . 1 4 4 VAL CB C 13 34.431 0.016 . 1 . . 575 . . 4 VAL CB . 50745 1 27 . 1 . 1 4 4 VAL N N 15 122.037 0.015 . 1 . . 473 . . 4 VAL N . 50745 1 28 . 1 . 1 5 5 GLN H H 1 8.649 0.004 . 1 . . 1 . . 5 GLN H . 50745 1 29 . 1 . 1 5 5 GLN HA H 1 4.898 0.014 . 1 . . 776 . . 5 GLN HA . 50745 1 30 . 1 . 1 5 5 GLN HB2 H 1 2.048 0.009 . 2 . . 780 . . 5 GLN HB2 . 50745 1 31 . 1 . 1 5 5 GLN HB3 H 1 2.053 0.008 . 2 . . 781 . . 5 GLN HB3 . 50745 1 32 . 1 . 1 5 5 GLN HE21 H 1 6.713 0.001 . 1 . . 138 . . 5 GLN HE21 . 50745 1 33 . 1 . 1 5 5 GLN HE22 H 1 7.356 0.001 . 1 . . 618 . . 5 GLN HE22 . 50745 1 34 . 1 . 1 5 5 GLN C C 13 175.155 0.033 . 1 . . 368 . . 5 GLN C . 50745 1 35 . 1 . 1 5 5 GLN CA C 13 54.197 0.072 . 1 . . 434 . . 5 GLN CA . 50745 1 36 . 1 . 1 5 5 GLN CB C 13 30.038 0.068 . 1 . . 284 . . 5 GLN CB . 50745 1 37 . 1 . 1 5 5 GLN CG C 13 33.572 0.069 . 1 . . 620 . . 5 GLN CG . 50745 1 38 . 1 . 1 5 5 GLN N N 15 126.568 0.047 . 1 . . 2 . . 5 GLN N . 50745 1 39 . 1 . 1 5 5 GLN NE2 N 15 111.143 0.121 . 1 . . 619 . . 5 GLN NE2 . 50745 1 40 . 1 . 1 6 6 VAL H H 1 8.911 0.003 . 1 . . 70 . . 6 VAL H . 50745 1 41 . 1 . 1 6 6 VAL HA H 1 4.913 0.008 . 1 . . 785 . . 6 VAL HA . 50745 1 42 . 1 . 1 6 6 VAL HB H 1 1.774 0.008 . 1 . . 789 . . 6 VAL HB . 50745 1 43 . 1 . 1 6 6 VAL HG11 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG11 . 50745 1 44 . 1 . 1 6 6 VAL HG12 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG12 . 50745 1 45 . 1 . 1 6 6 VAL HG13 H 1 0.708 0.015 . 1 . . 784 . . 6 VAL HG13 . 50745 1 46 . 1 . 1 6 6 VAL HG21 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG21 . 50745 1 47 . 1 . 1 6 6 VAL HG22 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG22 . 50745 1 48 . 1 . 1 6 6 VAL HG23 H 1 0.708 0.015 . 1 . . 790 . . 6 VAL HG23 . 50745 1 49 . 1 . 1 6 6 VAL C C 13 173.732 0.017 . 1 . . 428 . . 6 VAL C . 50745 1 50 . 1 . 1 6 6 VAL CA C 13 61.455 0.043 . 1 . . 430 . . 6 VAL CA . 50745 1 51 . 1 . 1 6 6 VAL CB C 13 32.901 0.096 . 1 . . 259 . . 6 VAL CB . 50745 1 52 . 1 . 1 6 6 VAL N N 15 128.442 0.062 . 1 . . 71 . . 6 VAL N . 50745 1 53 . 1 . 1 7 7 HIS H H 1 9.092 0.002 . 1 . . 132 . . 7 HIS H . 50745 1 54 . 1 . 1 7 7 HIS HA H 1 5.963 0.009 . 1 . . 786 . . 7 HIS HA . 50745 1 55 . 1 . 1 7 7 HIS HB2 H 1 2.758 0.002 . 2 . . 787 . . 7 HIS HB2 . 50745 1 56 . 1 . 1 7 7 HIS HB3 H 1 3.003 0.007 . 2 . . 788 . . 7 HIS HB3 . 50745 1 57 . 1 . 1 7 7 HIS C C 13 174.554 0.019 . 1 . . 424 . . 7 HIS C . 50745 1 58 . 1 . 1 7 7 HIS CA C 13 54.308 0.026 . 1 . . 425 . . 7 HIS CA . 50745 1 59 . 1 . 1 7 7 HIS CB C 13 34.674 0.084 . 1 . . 266 . . 7 HIS CB . 50745 1 60 . 1 . 1 7 7 HIS N N 15 127.484 0.032 . 1 . . 133 . . 7 HIS N . 50745 1 61 . 1 . 1 8 8 VAL H H 1 7.951 0.007 . 1 . . 32 . . 8 VAL H . 50745 1 62 . 1 . 1 8 8 VAL HA H 1 5.312 0.005 . 1 . . 791 . . 8 VAL HA . 50745 1 63 . 1 . 1 8 8 VAL HB H 1 2.030 0.015 . 1 . . 792 . . 8 VAL HB . 50745 1 64 . 1 . 1 8 8 VAL HG11 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG11 . 50745 1 65 . 1 . 1 8 8 VAL HG12 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG12 . 50745 1 66 . 1 . 1 8 8 VAL HG13 H 1 1.185 0.006 . 2 . . 793 . . 8 VAL HG13 . 50745 1 67 . 1 . 1 8 8 VAL HG21 H 1 0.400 . . 2 . . 794 . . 8 VAL HG21 . 50745 1 68 . 1 . 1 8 8 VAL HG22 H 1 0.400 . . 2 . . 794 . . 8 VAL HG22 . 50745 1 69 . 1 . 1 8 8 VAL HG23 H 1 0.400 . . 2 . . 794 . . 8 VAL HG23 . 50745 1 70 . 1 . 1 8 8 VAL C C 13 173.386 0.004 . 1 . . 427 . . 8 VAL C . 50745 1 71 . 1 . 1 8 8 VAL CA C 13 59.721 0.044 . 1 . . 374 . . 8 VAL CA . 50745 1 72 . 1 . 1 8 8 VAL CB C 13 34.495 0.028 . 1 . . 271 . . 8 VAL CB . 50745 1 73 . 1 . 1 8 8 VAL N N 15 125.355 0.035 . 1 . . 33 . . 8 VAL N . 50745 1 74 . 1 . 1 9 9 LEU H H 1 8.350 0.003 . 1 . . 40 . . 9 LEU H . 50745 1 75 . 1 . 1 9 9 LEU HA H 1 5.154 0.004 . 1 . . 795 . . 9 LEU HA . 50745 1 76 . 1 . 1 9 9 LEU HB2 H 1 1.501 0.004 . 2 . . 796 . . 9 LEU HB2 . 50745 1 77 . 1 . 1 9 9 LEU HB3 H 1 1.752 0.008 . 2 . . 797 . . 9 LEU HB3 . 50745 1 78 . 1 . 1 9 9 LEU C C 13 175.415 0.012 . 1 . . 426 . . 9 LEU C . 50745 1 79 . 1 . 1 9 9 LEU CA C 13 53.066 0.041 . 1 . . 429 . . 9 LEU CA . 50745 1 80 . 1 . 1 9 9 LEU CB C 13 44.369 0.044 . 1 . . 233 . . 9 LEU CB . 50745 1 81 . 1 . 1 9 9 LEU N N 15 129.897 0.032 . 1 . . 41 . . 9 LEU N . 50745 1 82 . 1 . 1 10 10 TYR H H 1 9.099 0.003 . 1 . . 109 . . 10 TYR H . 50745 1 83 . 1 . 1 10 10 TYR HA H 1 5.608 0.009 . 1 . . 798 . . 10 TYR HA . 50745 1 84 . 1 . 1 10 10 TYR HB2 H 1 3.550 0.01 . 2 . . 799 . . 10 TYR HB2 . 50745 1 85 . 1 . 1 10 10 TYR HB3 H 1 2.486 0.012 . 2 . . 800 . . 10 TYR HB3 . 50745 1 86 . 1 . 1 10 10 TYR C C 13 173.383 0.009 . 1 . . 435 . . 10 TYR C . 50745 1 87 . 1 . 1 10 10 TYR CA C 13 54.238 0.035 . 1 . . 436 . . 10 TYR CA . 50745 1 88 . 1 . 1 10 10 TYR CB C 13 43.033 0.035 . 1 . . 220 . . 10 TYR CB . 50745 1 89 . 1 . 1 10 10 TYR N N 15 123.059 0.027 . 1 . . 110 . . 10 TYR N . 50745 1 90 . 1 . 1 11 11 CYS H H 1 7.924 0.003 . 1 . . 695 . . 11 CYS H . 50745 1 91 . 1 . 1 11 11 CYS HA H 1 4.627 . . 1 . . 803 . . 11 CYS HA . 50745 1 92 . 1 . 1 11 11 CYS HB2 H 1 2.273 0.011 . 2 . . 804 . . 11 CYS HB2 . 50745 1 93 . 1 . 1 11 11 CYS HB3 H 1 2.604 0.004 . 2 . . 805 . . 11 CYS HB3 . 50745 1 94 . 1 . 1 11 11 CYS C C 13 176.589 0.027 . 1 . . 712 . . 11 CYS C . 50745 1 95 . 1 . 1 11 11 CYS CA C 13 60.783 0.061 . 1 . . 713 . . 11 CYS CA . 50745 1 96 . 1 . 1 11 11 CYS CB C 13 30.130 0.075 . 1 . . 714 . . 11 CYS CB . 50745 1 97 . 1 . 1 11 11 CYS N N 15 122.112 0.053 . 1 . . 696 . . 11 CYS N . 50745 1 98 . 1 . 1 12 12 GLY H H 1 8.248 0.002 . 1 . . 685 . . 12 GLY H . 50745 1 99 . 1 . 1 12 12 GLY HA2 H 1 4.333 0.019 . 2 . . 801 . . 12 GLY HA2 . 50745 1 100 . 1 . 1 12 12 GLY HA3 H 1 4.074 0.015 . 2 . . 802 . . 12 GLY HA3 . 50745 1 101 . 1 . 1 12 12 GLY C C 13 176.093 0.018 . 1 . . 715 . . 12 GLY C . 50745 1 102 . 1 . 1 12 12 GLY CA C 13 46.292 0.027 . 1 . . 716 . . 12 GLY CA . 50745 1 103 . 1 . 1 12 12 GLY N N 15 117.732 0.044 . 1 . . 686 . . 12 GLY N . 50745 1 104 . 1 . 1 13 13 GLY H H 1 9.184 0.003 . 1 . . 683 . . 13 GLY H . 50745 1 105 . 1 . 1 13 13 GLY HA2 H 1 4.131 0.016 . 2 . . 806 . . 13 GLY HA2 . 50745 1 106 . 1 . 1 13 13 GLY HA3 H 1 3.533 0.006 . 2 . . 807 . . 13 GLY HA3 . 50745 1 107 . 1 . 1 13 13 GLY C C 13 175.544 0.005 . 1 . . 718 . . 13 GLY C . 50745 1 108 . 1 . 1 13 13 GLY CA C 13 45.751 0.046 . 1 . . 717 . . 13 GLY CA . 50745 1 109 . 1 . 1 13 13 GLY N N 15 114.864 0.053 . 1 . . 684 . . 13 GLY N . 50745 1 110 . 1 . 1 14 14 CYS H H 1 9.530 0.002 . 1 . . 697 . . 14 CYS H . 50745 1 111 . 1 . 1 14 14 CYS HA H 1 4.501 . . 1 . . 810 . . 14 CYS HA . 50745 1 112 . 1 . 1 14 14 CYS HB2 H 1 2.508 . . 2 . . 808 . . 14 CYS HB2 . 50745 1 113 . 1 . 1 14 14 CYS HB3 H 1 3.045 . . 2 . . 809 . . 14 CYS HB3 . 50745 1 114 . 1 . 1 14 14 CYS C C 13 175.902 . . 1 . . 719 . . 14 CYS C . 50745 1 115 . 1 . 1 14 14 CYS CA C 13 59.959 0.055 . 1 . . 614 . . 14 CYS CA . 50745 1 116 . 1 . 1 14 14 CYS CB C 13 28.064 . . 1 . . 720 . . 14 CYS CB . 50745 1 117 . 1 . 1 14 14 CYS N N 15 121.332 0.057 . 1 . . 698 . . 14 CYS N . 50745 1 118 . 1 . 1 15 15 GLY H H 1 8.129 . . 1 . . 185 . . 15 GLY H . 50745 1 119 . 1 . 1 15 15 GLY CA C 13 47.355 0.054 . 1 . . 749 . . 15 GLY CA . 50745 1 120 . 1 . 1 15 15 GLY N N 15 105.619 . . 1 . . 186 . . 15 GLY N . 50745 1 121 . 1 . 1 16 16 TYR H H 1 8.379 0.002 . 1 . . 60 . . 16 TYR H . 50745 1 122 . 1 . 1 16 16 TYR HA H 1 4.770 . . 1 . . 811 . . 16 TYR HA . 50745 1 123 . 1 . 1 16 16 TYR HB2 H 1 3.712 . . 2 . . 812 . . 16 TYR HB2 . 50745 1 124 . 1 . 1 16 16 TYR HB3 H 1 3.651 . . 2 . . 813 . . 16 TYR HB3 . 50745 1 125 . 1 . 1 16 16 TYR C C 13 176.920 0.025 . 1 . . 752 . . 16 TYR C . 50745 1 126 . 1 . 1 16 16 TYR CA C 13 57.000 0.068 . 1 . . 748 . . 16 TYR CA . 50745 1 127 . 1 . 1 16 16 TYR CB C 13 37.200 0.065 . 1 . . 600 . . 16 TYR CB . 50745 1 128 . 1 . 1 16 16 TYR N N 15 119.048 0.005 . 1 . . 61 . . 16 TYR N . 50745 1 129 . 1 . 1 17 17 GLY H H 1 9.149 0.003 . 1 . . 612 . . 17 GLY H . 50745 1 130 . 1 . 1 17 17 GLY C C 13 176.484 . . 1 . . 751 . . 17 GLY C . 50745 1 131 . 1 . 1 17 17 GLY CA C 13 47.763 0.01 . 1 . . 747 . . 17 GLY CA . 50745 1 132 . 1 . 1 17 17 GLY N N 15 112.453 0.027 . 1 . . 613 . . 17 GLY N . 50745 1 133 . 1 . 1 18 18 SER HA H 1 3.884 . . 1 . . 814 . . 18 SER HA . 50745 1 134 . 1 . 1 18 18 SER C C 13 177.249 . . 1 . . 721 . . 18 SER C . 50745 1 135 . 1 . 1 18 18 SER CA C 13 61.513 0.013 . 1 . . 397 . . 18 SER CA . 50745 1 136 . 1 . 1 19 19 ARG H H 1 7.260 0.006 . 1 . . 14 . . 19 ARG H . 50745 1 137 . 1 . 1 19 19 ARG HA H 1 4.015 0.008 . 1 . . 815 . . 19 ARG HA . 50745 1 138 . 1 . 1 19 19 ARG HB2 H 1 1.784 0.011 . 2 . . 817 . . 19 ARG HB2 . 50745 1 139 . 1 . 1 19 19 ARG HB3 H 1 1.350 0.005 . 2 . . 818 . . 19 ARG HB3 . 50745 1 140 . 1 . 1 19 19 ARG C C 13 179.903 0.011 . 1 . . 394 . . 19 ARG C . 50745 1 141 . 1 . 1 19 19 ARG CA C 13 58.287 0.023 . 1 . . 395 . . 19 ARG CA . 50745 1 142 . 1 . 1 19 19 ARG CB C 13 29.633 0.073 . 1 . . 232 . . 19 ARG CB . 50745 1 143 . 1 . 1 19 19 ARG N N 15 122.924 0.035 . 1 . . 15 . . 19 ARG N . 50745 1 144 . 1 . 1 20 20 TYR H H 1 7.958 0.003 . 1 . . 144 . . 20 TYR H . 50745 1 145 . 1 . 1 20 20 TYR HA H 1 4.140 0.016 . 1 . . 816 . . 20 TYR HA . 50745 1 146 . 1 . 1 20 20 TYR HB2 H 1 2.550 0.01 . 2 . . 819 . . 20 TYR HB2 . 50745 1 147 . 1 . 1 20 20 TYR HB3 H 1 2.778 0.007 . 2 . . 820 . . 20 TYR HB3 . 50745 1 148 . 1 . 1 20 20 TYR C C 13 175.760 0.017 . 1 . . 398 . . 20 TYR C . 50745 1 149 . 1 . 1 20 20 TYR CA C 13 62.457 0.053 . 1 . . 399 . . 20 TYR CA . 50745 1 150 . 1 . 1 20 20 TYR CB C 13 38.078 0.06 . 1 . . 215 . . 20 TYR CB . 50745 1 151 . 1 . 1 20 20 TYR N N 15 121.510 0.028 . 1 . . 145 . . 20 TYR N . 50745 1 152 . 1 . 1 21 21 ARG H H 1 8.152 0.003 . 1 . . 212 . . 21 ARG H . 50745 1 153 . 1 . 1 21 21 ARG HA H 1 3.527 0.013 . 1 . . 823 . . 21 ARG HA . 50745 1 154 . 1 . 1 21 21 ARG HB2 H 1 1.779 0.009 . 1 . . 821 . . 21 ARG HB2 . 50745 1 155 . 1 . 1 21 21 ARG HB3 H 1 1.779 0.009 . 1 . . 822 . . 21 ARG HB3 . 50745 1 156 . 1 . 1 21 21 ARG C C 13 179.172 0.01 . 1 . . 401 . . 21 ARG C . 50745 1 157 . 1 . 1 21 21 ARG CA C 13 59.133 0.033 . 1 . . 400 . . 21 ARG CA . 50745 1 158 . 1 . 1 21 21 ARG CB C 13 29.524 0.094 . 1 . . 254 . . 21 ARG CB . 50745 1 159 . 1 . 1 21 21 ARG N N 15 118.807 0.028 . 1 . . 213 . . 21 ARG N . 50745 1 160 . 1 . 1 22 22 SER H H 1 7.871 0.006 . 1 . . 90 . . 22 SER H . 50745 1 161 . 1 . 1 22 22 SER HA H 1 4.155 0.003 . 1 . . 824 . . 22 SER HA . 50745 1 162 . 1 . 1 22 22 SER HB2 H 1 3.877 0.013 . 2 . . 825 . . 22 SER HB2 . 50745 1 163 . 1 . 1 22 22 SER HB3 H 1 3.877 0.013 . 2 . . 826 . . 22 SER HB3 . 50745 1 164 . 1 . 1 22 22 SER C C 13 176.826 . . 1 . . 709 . . 22 SER C . 50745 1 165 . 1 . 1 22 22 SER CA C 13 61.543 0.057 . 1 . . 402 . . 22 SER CA . 50745 1 166 . 1 . 1 22 22 SER CB C 13 62.536 0.089 . 1 . . 253 . . 22 SER CB . 50745 1 167 . 1 . 1 22 22 SER N N 15 113.920 0.033 . 1 . . 91 . . 22 SER N . 50745 1 168 . 1 . 1 23 23 LEU H H 1 7.509 0.004 . 1 . . 26 . . 23 LEU H . 50745 1 169 . 1 . 1 23 23 LEU HA H 1 4.230 0.012 . 1 . . 827 . . 23 LEU HA . 50745 1 170 . 1 . 1 23 23 LEU HB2 H 1 2.127 0.006 . 2 . . 828 . . 23 LEU HB2 . 50745 1 171 . 1 . 1 23 23 LEU HB3 H 1 1.655 0.013 . 2 . . 830 . . 23 LEU HB3 . 50745 1 172 . 1 . 1 23 23 LEU C C 13 177.591 0.023 . 1 . . 369 . . 23 LEU C . 50745 1 173 . 1 . 1 23 23 LEU CA C 13 57.923 0.046 . 1 . . 370 . . 23 LEU CA . 50745 1 174 . 1 . 1 23 23 LEU CB C 13 41.321 0.019 . 1 . . 273 . . 23 LEU CB . 50745 1 175 . 1 . 1 23 23 LEU N N 15 125.223 0.028 . 1 . . 27 . . 23 LEU N . 50745 1 176 . 1 . 1 24 24 GLU H H 1 8.390 0.006 . 1 . . 163 . . 24 GLU H . 50745 1 177 . 1 . 1 24 24 GLU HA H 1 3.463 0.011 . 1 . . 829 . . 24 GLU HA . 50745 1 178 . 1 . 1 24 24 GLU HB2 H 1 1.119 0.012 . 2 . . 831 . . 24 GLU HB2 . 50745 1 179 . 1 . 1 24 24 GLU HB3 H 1 1.507 0.001 . 2 . . 832 . . 24 GLU HB3 . 50745 1 180 . 1 . 1 24 24 GLU C C 13 178.162 0.01 . 1 . . 371 . . 24 GLU C . 50745 1 181 . 1 . 1 24 24 GLU CA C 13 59.849 0.088 . 1 . . 372 . . 24 GLU CA . 50745 1 182 . 1 . 1 24 24 GLU CB C 13 28.698 0.056 . 1 . . 241 . . 24 GLU CB . 50745 1 183 . 1 . 1 24 24 GLU N N 15 120.598 0.048 . 1 . . 164 . . 24 GLU N . 50745 1 184 . 1 . 1 25 25 ASN H H 1 7.908 0.004 . 1 . . 68 . . 25 ASN H . 50745 1 185 . 1 . 1 25 25 ASN HA H 1 4.246 0.01 . 1 . . 835 . . 25 ASN HA . 50745 1 186 . 1 . 1 25 25 ASN HB2 H 1 2.745 0.011 . 1 . . 833 . . 25 ASN HB2 . 50745 1 187 . 1 . 1 25 25 ASN HB3 H 1 2.745 0.011 . 1 . . 834 . . 25 ASN HB3 . 50745 1 188 . 1 . 1 25 25 ASN HD21 H 1 6.810 0.0 . 1 . . 606 . . 25 ASN HD21 . 50745 1 189 . 1 . 1 25 25 ASN HD22 H 1 7.674 0.001 . 1 . . 607 . . 25 ASN HD22 . 50745 1 190 . 1 . 1 25 25 ASN C C 13 176.897 0.022 . 1 . . 336 . . 25 ASN C . 50745 1 191 . 1 . 1 25 25 ASN CA C 13 56.568 0.057 . 1 . . 335 . . 25 ASN CA . 50745 1 192 . 1 . 1 25 25 ASN CB C 13 38.560 0.085 . 1 . . 267 . . 25 ASN CB . 50745 1 193 . 1 . 1 25 25 ASN N N 15 115.168 0.031 . 1 . . 69 . . 25 ASN N . 50745 1 194 . 1 . 1 25 25 ASN ND2 N 15 112.964 0.128 . 1 . . 9 . . 25 ASN ND2 . 50745 1 195 . 1 . 1 26 26 ALA H H 1 8.133 0.003 . 1 . . 130 . . 26 ALA H . 50745 1 196 . 1 . 1 26 26 ALA HA H 1 4.142 0.003 . 1 . . 836 . . 26 ALA HA . 50745 1 197 . 1 . 1 26 26 ALA HB1 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB1 . 50745 1 198 . 1 . 1 26 26 ALA HB2 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB2 . 50745 1 199 . 1 . 1 26 26 ALA HB3 H 1 1.714 0.008 . 1 . . 837 . . 26 ALA HB3 . 50745 1 200 . 1 . 1 26 26 ALA C C 13 181.149 0.018 . 1 . . 297 . . 26 ALA C . 50745 1 201 . 1 . 1 26 26 ALA CA C 13 55.371 0.039 . 1 . . 300 . . 26 ALA CA . 50745 1 202 . 1 . 1 26 26 ALA CB C 13 17.763 0.076 . 1 . . 272 . . 26 ALA CB . 50745 1 203 . 1 . 1 26 26 ALA N N 15 121.929 0.029 . 1 . . 131 . . 26 ALA N . 50745 1 204 . 1 . 1 27 27 ILE H H 1 8.558 0.003 . 1 . . 210 . . 27 ILE H . 50745 1 205 . 1 . 1 27 27 ILE HA H 1 3.868 0.006 . 1 . . 838 . . 27 ILE HA . 50745 1 206 . 1 . 1 27 27 ILE HB H 1 2.326 0.008 . 1 . . 839 . . 27 ILE HB . 50745 1 207 . 1 . 1 27 27 ILE C C 13 177.326 0.013 . 1 . . 338 . . 27 ILE C . 50745 1 208 . 1 . 1 27 27 ILE CA C 13 66.270 0.058 . 1 . . 337 . . 27 ILE CA . 50745 1 209 . 1 . 1 27 27 ILE CB C 13 38.394 0.067 . 1 . . 262 . . 27 ILE CB . 50745 1 210 . 1 . 1 27 27 ILE N N 15 118.737 0.047 . 1 . . 211 . . 27 ILE N . 50745 1 211 . 1 . 1 28 28 ARG H H 1 8.571 0.002 . 1 . . 194 . . 28 ARG H . 50745 1 212 . 1 . 1 28 28 ARG HA H 1 4.101 0.01 . 1 . . 840 . . 28 ARG HA . 50745 1 213 . 1 . 1 28 28 ARG HB2 H 1 1.890 0.012 . 1 . . 841 . . 28 ARG HB2 . 50745 1 214 . 1 . 1 28 28 ARG HB3 H 1 1.890 0.012 . 1 . . 842 . . 28 ARG HB3 . 50745 1 215 . 1 . 1 28 28 ARG C C 13 178.923 0.029 . 1 . . 341 . . 28 ARG C . 50745 1 216 . 1 . 1 28 28 ARG CA C 13 60.104 0.089 . 1 . . 340 . . 28 ARG CA . 50745 1 217 . 1 . 1 28 28 ARG CB C 13 30.077 0.009 . 1 . . 339 . . 28 ARG CB . 50745 1 218 . 1 . 1 28 28 ARG N N 15 119.360 0.042 . 1 . . 195 . . 28 ARG N . 50745 1 219 . 1 . 1 29 29 MET H H 1 8.004 0.004 . 1 . . 196 . . 29 MET H . 50745 1 220 . 1 . 1 29 29 MET HA H 1 4.183 0.005 . 1 . . 847 . . 29 MET HA . 50745 1 221 . 1 . 1 29 29 MET HB2 H 1 2.061 0.022 . 2 . . 850 . . 29 MET HB2 . 50745 1 222 . 1 . 1 29 29 MET HB3 H 1 2.630 0.006 . 2 . . 852 . . 29 MET HB3 . 50745 1 223 . 1 . 1 29 29 MET C C 13 177.800 0.016 . 1 . . 342 . . 29 MET C . 50745 1 224 . 1 . 1 29 29 MET CA C 13 57.121 0.046 . 1 . . 343 . . 29 MET CA . 50745 1 225 . 1 . 1 29 29 MET CB C 13 32.618 0.059 . 1 . . 250 . . 29 MET CB . 50745 1 226 . 1 . 1 29 29 MET N N 15 114.486 0.022 . 1 . . 197 . . 29 MET N . 50745 1 227 . 1 . 1 30 30 LYS H H 1 7.407 0.003 . 1 . . 159 . . 30 LYS H . 50745 1 228 . 1 . 1 30 30 LYS HA H 1 3.805 0.012 . 1 . . 851 . . 30 LYS HA . 50745 1 229 . 1 . 1 30 30 LYS HB2 H 1 0.950 0.005 . 2 . . 853 . . 30 LYS HB2 . 50745 1 230 . 1 . 1 30 30 LYS HB3 H 1 1.147 0.003 . 2 . . 854 . . 30 LYS HB3 . 50745 1 231 . 1 . 1 30 30 LYS C C 13 175.618 0.021 . 1 . . 345 . . 30 LYS C . 50745 1 232 . 1 . 1 30 30 LYS CA C 13 56.050 0.039 . 1 . . 344 . . 30 LYS CA . 50745 1 233 . 1 . 1 30 30 LYS CB C 13 32.507 0.025 . 1 . . 279 . . 30 LYS CB . 50745 1 234 . 1 . 1 30 30 LYS N N 15 120.836 0.027 . 1 . . 160 . . 30 LYS N . 50745 1 235 . 1 . 1 31 31 PHE H H 1 7.719 0.004 . 1 . . 46 . . 31 PHE H . 50745 1 236 . 1 . 1 31 31 PHE HA H 1 4.949 . . 1 . . 855 . . 31 PHE HA . 50745 1 237 . 1 . 1 31 31 PHE HB2 H 1 2.856 . . 1 . . 856 . . 31 PHE HB2 . 50745 1 238 . 1 . 1 31 31 PHE HB3 H 1 2.856 . . 1 . . 857 . . 31 PHE HB3 . 50745 1 239 . 1 . 1 31 31 PHE C C 13 173.395 . . 1 . . 347 . . 31 PHE C . 50745 1 240 . 1 . 1 31 31 PHE CA C 13 54.504 0.035 . 1 . . 346 . . 31 PHE CA . 50745 1 241 . 1 . 1 31 31 PHE CB C 13 39.575 . . 1 . . 278 . . 31 PHE CB . 50745 1 242 . 1 . 1 31 31 PHE N N 15 115.823 0.042 . 1 . . 47 . . 31 PHE N . 50745 1 243 . 1 . 1 32 32 PRO HA H 1 4.640 . . 1 . . 860 . . 32 PRO HA . 50745 1 244 . 1 . 1 32 32 PRO HB2 H 1 1.926 0.005 . 2 . . 858 . . 32 PRO HB2 . 50745 1 245 . 1 . 1 32 32 PRO HB3 H 1 2.324 . . 2 . . 859 . . 32 PRO HB3 . 50745 1 246 . 1 . 1 32 32 PRO C C 13 178.293 0.029 . 1 . . 523 . . 32 PRO C . 50745 1 247 . 1 . 1 32 32 PRO CA C 13 64.976 0.083 . 1 . . 524 . . 32 PRO CA . 50745 1 248 . 1 . 1 32 32 PRO CB C 13 32.054 0.057 . 1 . . 526 . . 32 PRO CB . 50745 1 249 . 1 . 1 33 33 ASN H H 1 8.801 0.006 . 1 . . 54 . . 33 ASN H . 50745 1 250 . 1 . 1 33 33 ASN HA H 1 4.872 0.002 . 1 . . 861 . . 33 ASN HA . 50745 1 251 . 1 . 1 33 33 ASN HB2 H 1 2.790 0.001 . 2 . . 863 . . 33 ASN HB2 . 50745 1 252 . 1 . 1 33 33 ASN HB3 H 1 3.020 0.002 . 2 . . 864 . . 33 ASN HB3 . 50745 1 253 . 1 . 1 33 33 ASN HD21 H 1 7.663 0.001 . 1 . . 593 . . 33 ASN HD21 . 50745 1 254 . 1 . 1 33 33 ASN HD22 H 1 7.014 0.001 . 1 . . 595 . . 33 ASN HD22 . 50745 1 255 . 1 . 1 33 33 ASN C C 13 174.358 0.01 . 1 . . 510 . . 33 ASN C . 50745 1 256 . 1 . 1 33 33 ASN CA C 13 53.119 0.095 . 1 . . 442 . . 33 ASN CA . 50745 1 257 . 1 . 1 33 33 ASN CB C 13 38.882 0.022 . 1 . . 443 . . 33 ASN CB . 50745 1 258 . 1 . 1 33 33 ASN N N 15 115.509 0.019 . 1 . . 55 . . 33 ASN N . 50745 1 259 . 1 . 1 33 33 ASN ND2 N 15 113.609 0.127 . 1 . . 594 . . 33 ASN ND2 . 50745 1 260 . 1 . 1 34 34 ALA H H 1 7.293 0.003 . 1 . . 100 . . 34 ALA H . 50745 1 261 . 1 . 1 34 34 ALA HA H 1 4.482 0.015 . 1 . . 862 . . 34 ALA HA . 50745 1 262 . 1 . 1 34 34 ALA HB1 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB1 . 50745 1 263 . 1 . 1 34 34 ALA HB2 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB2 . 50745 1 264 . 1 . 1 34 34 ALA HB3 H 1 1.425 0.012 . 1 . . 759 . . 34 ALA HB3 . 50745 1 265 . 1 . 1 34 34 ALA C C 13 176.641 0.029 . 1 . . 392 . . 34 ALA C . 50745 1 266 . 1 . 1 34 34 ALA CA C 13 51.461 0.096 . 1 . . 391 . . 34 ALA CA . 50745 1 267 . 1 . 1 34 34 ALA CB C 13 22.268 0.087 . 1 . . 393 . . 34 ALA CB . 50745 1 268 . 1 . 1 34 34 ALA N N 15 122.241 0.003 . 1 . . 101 . . 34 ALA N . 50745 1 269 . 1 . 1 35 35 ASP H H 1 8.757 0.003 . 1 . . 58 . . 35 ASP H . 50745 1 270 . 1 . 1 35 35 ASP HA H 1 4.712 0.002 . 1 . . 865 . . 35 ASP HA . 50745 1 271 . 1 . 1 35 35 ASP HB2 H 1 2.476 0.013 . 2 . . 760 . . 35 ASP HB2 . 50745 1 272 . 1 . 1 35 35 ASP HB3 H 1 2.867 0.011 . 2 . . 761 . . 35 ASP HB3 . 50745 1 273 . 1 . 1 35 35 ASP C C 13 173.944 0.032 . 1 . . 389 . . 35 ASP C . 50745 1 274 . 1 . 1 35 35 ASP CA C 13 53.454 0.033 . 1 . . 390 . . 35 ASP CA . 50745 1 275 . 1 . 1 35 35 ASP CB C 13 39.613 0.037 . 1 . . 264 . . 35 ASP CB . 50745 1 276 . 1 . 1 35 35 ASP N N 15 123.371 0.033 . 1 . . 59 . . 35 ASP N . 50745 1 277 . 1 . 1 36 36 ILE H H 1 7.571 0.003 . 1 . . 187 . . 36 ILE H . 50745 1 278 . 1 . 1 36 36 ILE HA H 1 4.490 0.01 . 1 . . 866 . . 36 ILE HA . 50745 1 279 . 1 . 1 36 36 ILE HB H 1 1.434 0.015 . 1 . . 867 . . 36 ILE HB . 50745 1 280 . 1 . 1 36 36 ILE C C 13 175.046 0.009 . 1 . . 386 . . 36 ILE C . 50745 1 281 . 1 . 1 36 36 ILE CA C 13 59.842 0.049 . 1 . . 385 . . 36 ILE CA . 50745 1 282 . 1 . 1 36 36 ILE CB C 13 40.210 0.079 . 1 . . 248 . . 36 ILE CB . 50745 1 283 . 1 . 1 36 36 ILE N N 15 123.654 0.028 . 1 . . 188 . . 36 ILE N . 50745 1 284 . 1 . 1 37 37 LYS H H 1 8.773 0.002 . 1 . . 111 . . 37 LYS H . 50745 1 285 . 1 . 1 37 37 LYS HA H 1 4.679 0.01 . 1 . . 870 . . 37 LYS HA . 50745 1 286 . 1 . 1 37 37 LYS HB2 H 1 1.754 0.012 . 1 . . 871 . . 37 LYS HB2 . 50745 1 287 . 1 . 1 37 37 LYS HB3 H 1 1.754 0.012 . 1 . . 872 . . 37 LYS HB3 . 50745 1 288 . 1 . 1 37 37 LYS C C 13 174.805 0.024 . 1 . . 490 . . 37 LYS C . 50745 1 289 . 1 . 1 37 37 LYS CA C 13 54.346 0.012 . 1 . . 437 . . 37 LYS CA . 50745 1 290 . 1 . 1 37 37 LYS CB C 13 34.034 0.033 . 1 . . 249 . . 37 LYS CB . 50745 1 291 . 1 . 1 37 37 LYS N N 15 127.979 0.032 . 1 . . 112 . . 37 LYS N . 50745 1 292 . 1 . 1 38 38 PHE H H 1 8.981 0.002 . 1 . . 82 . . 38 PHE H . 50745 1 293 . 1 . 1 38 38 PHE HA H 1 5.649 0.006 . 1 . . 873 . . 38 PHE HA . 50745 1 294 . 1 . 1 38 38 PHE HB2 H 1 3.551 0.009 . 2 . . 874 . . 38 PHE HB2 . 50745 1 295 . 1 . 1 38 38 PHE HB3 H 1 2.952 0.009 . 2 . . 875 . . 38 PHE HB3 . 50745 1 296 . 1 . 1 38 38 PHE C C 13 176.481 0.027 . 1 . . 308 . . 38 PHE C . 50745 1 297 . 1 . 1 38 38 PHE CA C 13 57.831 0.059 . 1 . . 309 . . 38 PHE CA . 50745 1 298 . 1 . 1 38 38 PHE CB C 13 41.555 0.018 . 1 . . 486 . . 38 PHE CB . 50745 1 299 . 1 . 1 38 38 PHE N N 15 124.257 0.041 . 1 . . 83 . . 38 PHE N . 50745 1 300 . 1 . 1 39 39 SER H H 1 9.492 0.003 . 1 . . 30 . . 39 SER H . 50745 1 301 . 1 . 1 39 39 SER HA H 1 4.842 0.01 . 1 . . 843 . . 39 SER HA . 50745 1 302 . 1 . 1 39 39 SER HB2 H 1 3.868 0.008 . 2 . . 844 . . 39 SER HB2 . 50745 1 303 . 1 . 1 39 39 SER HB3 H 1 4.169 0.014 . 2 . . 845 . . 39 SER HB3 . 50745 1 304 . 1 . 1 39 39 SER C C 13 172.111 0.001 . 1 . . 301 . . 39 SER C . 50745 1 305 . 1 . 1 39 39 SER CA C 13 57.649 0.045 . 1 . . 304 . . 39 SER CA . 50745 1 306 . 1 . 1 39 39 SER CB C 13 65.881 0.033 . 1 . . 263 . . 39 SER CB . 50745 1 307 . 1 . 1 39 39 SER N N 15 117.652 0.041 . 1 . . 31 . . 39 SER N . 50745 1 308 . 1 . 1 40 40 PHE H H 1 8.041 0.006 . 1 . . 96 . . 40 PHE H . 50745 1 309 . 1 . 1 40 40 PHE HA H 1 5.301 0.009 . 1 . . 846 . . 40 PHE HA . 50745 1 310 . 1 . 1 40 40 PHE HB2 H 1 2.512 0.013 . 1 . . 848 . . 40 PHE HB2 . 50745 1 311 . 1 . 1 40 40 PHE HB3 H 1 2.512 0.013 . 1 . . 849 . . 40 PHE HB3 . 50745 1 312 . 1 . 1 40 40 PHE C C 13 173.994 0.015 . 1 . . 302 . . 40 PHE C . 50745 1 313 . 1 . 1 40 40 PHE CA C 13 55.508 0.043 . 1 . . 303 . . 40 PHE CA . 50745 1 314 . 1 . 1 40 40 PHE CB C 13 41.684 0.038 . 1 . . 236 . . 40 PHE CB . 50745 1 315 . 1 . 1 40 40 PHE N N 15 114.494 0.044 . 1 . . 97 . . 40 PHE N . 50745 1 316 . 1 . 1 41 41 GLU H H 1 8.483 0.003 . 1 . . 121 . . 41 GLU H . 50745 1 317 . 1 . 1 41 41 GLU HA H 1 4.178 0.006 . 1 . . 876 . . 41 GLU HA . 50745 1 318 . 1 . 1 41 41 GLU HB2 H 1 1.903 0.016 . 1 . . 877 . . 41 GLU HB2 . 50745 1 319 . 1 . 1 41 41 GLU HB3 H 1 1.903 0.016 . 1 . . 878 . . 41 GLU HB3 . 50745 1 320 . 1 . 1 41 41 GLU HG2 H 1 2.168 . . 1 . . 879 . . 41 GLU HG2 . 50745 1 321 . 1 . 1 41 41 GLU HG3 H 1 2.168 . . 1 . . 880 . . 41 GLU HG3 . 50745 1 322 . 1 . 1 41 41 GLU C C 13 171.938 0.009 . 1 . . 305 . . 41 GLU C . 50745 1 323 . 1 . 1 41 41 GLU CA C 13 55.477 0.034 . 1 . . 306 . . 41 GLU CA . 50745 1 324 . 1 . 1 41 41 GLU CB C 13 33.505 0.096 . 1 . . 247 . . 41 GLU CB . 50745 1 325 . 1 . 1 41 41 GLU N N 15 121.371 0.043 . 1 . . 122 . . 41 GLU N . 50745 1 326 . 1 . 1 42 42 ALA H H 1 8.424 0.002 . 1 . . 94 . . 42 ALA H . 50745 1 327 . 1 . 1 42 42 ALA HA H 1 4.937 0.005 . 1 . . 882 . . 42 ALA HA . 50745 1 328 . 1 . 1 42 42 ALA HB1 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB1 . 50745 1 329 . 1 . 1 42 42 ALA HB2 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB2 . 50745 1 330 . 1 . 1 42 42 ALA HB3 H 1 1.017 0.013 . 1 . . 881 . . 42 ALA HB3 . 50745 1 331 . 1 . 1 42 42 ALA C C 13 178.875 0.033 . 1 . . 723 . . 42 ALA C . 50745 1 332 . 1 . 1 42 42 ALA CA C 13 48.544 0.042 . 1 . . 307 . . 42 ALA CA . 50745 1 333 . 1 . 1 42 42 ALA CB C 13 20.362 0.044 . 1 . . 722 . . 42 ALA CB . 50745 1 334 . 1 . 1 42 42 ALA N N 15 127.501 0.02 . 1 . . 95 . . 42 ALA N . 50745 1 335 . 1 . 1 43 43 THR H H 1 9.037 0.004 . 1 . . 701 . . 43 THR H . 50745 1 336 . 1 . 1 43 43 THR HA H 1 4.621 0.014 . 1 . . 883 . . 43 THR HA . 50745 1 337 . 1 . 1 43 43 THR HB H 1 4.621 0.014 . 1 . . 884 . . 43 THR HB . 50745 1 338 . 1 . 1 43 43 THR C C 13 174.213 . . 1 . . 724 . . 43 THR C . 50745 1 339 . 1 . 1 43 43 THR CA C 13 59.783 0.063 . 1 . . 725 . . 43 THR CA . 50745 1 340 . 1 . 1 43 43 THR CB C 13 68.206 . . 1 . . 726 . . 43 THR CB . 50745 1 341 . 1 . 1 43 43 THR N N 15 117.835 0.037 . 1 . . 702 . . 43 THR N . 50745 1 342 . 1 . 1 44 44 PRO HA H 1 4.398 . . 1 . . 885 . . 44 PRO HA . 50745 1 343 . 1 . 1 44 44 PRO HB2 H 1 2.334 . . 2 . . 887 . . 44 PRO HB2 . 50745 1 344 . 1 . 1 44 44 PRO HB3 H 1 1.986 0.0 . 2 . . 888 . . 44 PRO HB3 . 50745 1 345 . 1 . 1 44 44 PRO C C 13 177.616 0.01 . 1 . . 741 . . 44 PRO C . 50745 1 346 . 1 . 1 44 44 PRO CA C 13 64.321 0.033 . 1 . . 743 . . 44 PRO CA . 50745 1 347 . 1 . 1 44 44 PRO CB C 13 32.120 0.001 . 1 . . 742 . . 44 PRO CB . 50745 1 348 . 1 . 1 45 45 GLN H H 1 7.774 0.005 . 1 . . 705 . . 45 GLN H . 50745 1 349 . 1 . 1 45 45 GLN HA H 1 4.478 0.009 . 1 . . 886 . . 45 GLN HA . 50745 1 350 . 1 . 1 45 45 GLN HB2 H 1 1.979 0.009 . 2 . . 889 . . 45 GLN HB2 . 50745 1 351 . 1 . 1 45 45 GLN HB3 H 1 2.063 0.009 . 2 . . 890 . . 45 GLN HB3 . 50745 1 352 . 1 . 1 45 45 GLN HE21 H 1 7.502 0.002 . 1 . . 634 . . 45 GLN HE21 . 50745 1 353 . 1 . 1 45 45 GLN HE22 H 1 6.867 0.001 . 1 . . 635 . . 45 GLN HE22 . 50745 1 354 . 1 . 1 45 45 GLN C C 13 174.838 0.022 . 1 . . 734 . . 45 GLN C . 50745 1 355 . 1 . 1 45 45 GLN CA C 13 53.856 0.037 . 1 . . 736 . . 45 GLN CA . 50745 1 356 . 1 . 1 45 45 GLN CB C 13 29.937 0.073 . 1 . . 636 . . 45 GLN CB . 50745 1 357 . 1 . 1 45 45 GLN CG C 13 33.920 0.08 . 1 . . 637 . . 45 GLN CG . 50745 1 358 . 1 . 1 45 45 GLN N N 15 115.721 0.025 . 1 . . 706 . . 45 GLN N . 50745 1 359 . 1 . 1 45 45 GLN NE2 N 15 112.004 0.155 . 1 . . 633 . . 45 GLN NE2 . 50745 1 360 . 1 . 1 46 46 ALA H H 1 8.445 0.005 . 1 . . 703 . . 46 ALA H . 50745 1 361 . 1 . 1 46 46 ALA C C 13 177.446 . . 1 . . 738 . . 46 ALA C . 50745 1 362 . 1 . 1 46 46 ALA CA C 13 52.981 0.086 . 1 . . 737 . . 46 ALA CA . 50745 1 363 . 1 . 1 46 46 ALA CB C 13 17.521 . . 1 . . 739 . . 46 ALA CB . 50745 1 364 . 1 . 1 46 46 ALA N N 15 123.508 0.026 . 1 . . 704 . . 46 ALA N . 50745 1 365 . 1 . 1 47 47 THR HA H 1 4.045 . . 1 . . 891 . . 47 THR HA . 50745 1 366 . 1 . 1 47 47 THR C C 13 176.534 0.026 . 1 . . 745 . . 47 THR C . 50745 1 367 . 1 . 1 47 47 THR CA C 13 62.552 0.058 . 1 . . 746 . . 47 THR CA . 50745 1 368 . 1 . 1 48 48 GLY H H 1 9.948 0.005 . 1 . . 693 . . 48 GLY H . 50745 1 369 . 1 . 1 48 48 GLY HA2 H 1 4.192 . . 2 . . 892 . . 48 GLY HA2 . 50745 1 370 . 1 . 1 48 48 GLY HA3 H 1 3.902 . . 2 . . 893 . . 48 GLY HA3 . 50745 1 371 . 1 . 1 48 48 GLY C C 13 174.636 0.033 . 1 . . 733 . . 48 GLY C . 50745 1 372 . 1 . 1 48 48 GLY CA C 13 45.688 0.033 . 1 . . 732 . . 48 GLY CA . 50745 1 373 . 1 . 1 48 48 GLY N N 15 115.477 0.046 . 1 . . 694 . . 48 GLY N . 50745 1 374 . 1 . 1 49 49 PHE H H 1 7.554 0.004 . 1 . . 691 . . 49 PHE H . 50745 1 375 . 1 . 1 49 49 PHE HA H 1 4.710 0.017 . 1 . . 894 . . 49 PHE HA . 50745 1 376 . 1 . 1 49 49 PHE HB2 H 1 2.927 0.011 . 2 . . 895 . . 49 PHE HB2 . 50745 1 377 . 1 . 1 49 49 PHE HB3 H 1 3.467 0.006 . 2 . . 896 . . 49 PHE HB3 . 50745 1 378 . 1 . 1 49 49 PHE C C 13 176.859 0.018 . 1 . . 729 . . 49 PHE C . 50745 1 379 . 1 . 1 49 49 PHE CA C 13 55.546 0.058 . 1 . . 727 . . 49 PHE CA . 50745 1 380 . 1 . 1 49 49 PHE CB C 13 38.334 0.028 . 1 . . 728 . . 49 PHE CB . 50745 1 381 . 1 . 1 49 49 PHE N N 15 118.501 0.03 . 1 . . 692 . . 49 PHE N . 50745 1 382 . 1 . 1 50 50 PHE H H 1 9.850 0.002 . 1 . . 699 . . 50 PHE H . 50745 1 383 . 1 . 1 50 50 PHE HA H 1 4.811 0.021 . 1 . . 899 . . 50 PHE HA . 50745 1 384 . 1 . 1 50 50 PHE HB2 H 1 3.579 0.01 . 2 . . 897 . . 50 PHE HB2 . 50745 1 385 . 1 . 1 50 50 PHE HB3 H 1 3.169 . . 2 . . 898 . . 50 PHE HB3 . 50745 1 386 . 1 . 1 50 50 PHE C C 13 172.810 0.019 . 1 . . 366 . . 50 PHE C . 50745 1 387 . 1 . 1 50 50 PHE CA C 13 62.374 0.035 . 1 . . 367 . . 50 PHE CA . 50745 1 388 . 1 . 1 50 50 PHE CB C 13 38.980 0.059 . 1 . . 257 . . 50 PHE CB . 50745 1 389 . 1 . 1 50 50 PHE N N 15 121.927 0.039 . 1 . . 700 . . 50 PHE N . 50745 1 390 . 1 . 1 51 51 GLU H H 1 9.529 0.002 . 1 . . 86 . . 51 GLU H . 50745 1 391 . 1 . 1 51 51 GLU HA H 1 5.424 0.014 . 1 . . 900 . . 51 GLU HA . 50745 1 392 . 1 . 1 51 51 GLU HB2 H 1 2.377 0.019 . 1 . . 902 . . 51 GLU HB2 . 50745 1 393 . 1 . 1 51 51 GLU HB3 H 1 2.377 0.019 . 1 . . 903 . . 51 GLU HB3 . 50745 1 394 . 1 . 1 51 51 GLU C C 13 175.378 0.005 . 1 . . 359 . . 51 GLU C . 50745 1 395 . 1 . 1 51 51 GLU CA C 13 53.736 0.06 . 1 . . 360 . . 51 GLU CA . 50745 1 396 . 1 . 1 51 51 GLU CB C 13 31.965 0.078 . 1 . . 258 . . 51 GLU CB . 50745 1 397 . 1 . 1 51 51 GLU N N 15 128.767 0.037 . 1 . . 87 . . 51 GLU N . 50745 1 398 . 1 . 1 52 52 VAL H H 1 9.657 0.005 . 1 . . 36 . . 52 VAL H . 50745 1 399 . 1 . 1 52 52 VAL HA H 1 4.765 0.012 . 1 . . 901 . . 52 VAL HA . 50745 1 400 . 1 . 1 52 52 VAL HB H 1 2.352 0.01 . 1 . . 904 . . 52 VAL HB . 50745 1 401 . 1 . 1 52 52 VAL HG11 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG11 . 50745 1 402 . 1 . 1 52 52 VAL HG12 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG12 . 50745 1 403 . 1 . 1 52 52 VAL HG13 H 1 1.028 0.019 . 1 . . 905 . . 52 VAL HG13 . 50745 1 404 . 1 . 1 52 52 VAL HG21 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG21 . 50745 1 405 . 1 . 1 52 52 VAL HG22 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG22 . 50745 1 406 . 1 . 1 52 52 VAL HG23 H 1 1.028 0.019 . 1 . . 906 . . 52 VAL HG23 . 50745 1 407 . 1 . 1 52 52 VAL C C 13 174.527 0.025 . 1 . . 362 . . 52 VAL C . 50745 1 408 . 1 . 1 52 52 VAL CA C 13 61.749 0.059 . 1 . . 363 . . 52 VAL CA . 50745 1 409 . 1 . 1 52 52 VAL CB C 13 33.808 0.012 . 1 . . 243 . . 52 VAL CB . 50745 1 410 . 1 . 1 52 52 VAL N N 15 123.958 0.042 . 1 . . 37 . . 52 VAL N . 50745 1 411 . 1 . 1 53 53 GLU H H 1 9.845 0.003 . 1 . . 20 . . 53 GLU H . 50745 1 412 . 1 . 1 53 53 GLU HA H 1 5.568 0.006 . 1 . . 907 . . 53 GLU HA . 50745 1 413 . 1 . 1 53 53 GLU HB2 H 1 2.249 0.02 . 2 . . 908 . . 53 GLU HB2 . 50745 1 414 . 1 . 1 53 53 GLU HB3 H 1 1.647 0.003 . 2 . . 910 . . 53 GLU HB3 . 50745 1 415 . 1 . 1 53 53 GLU HG2 H 1 1.745 . . 1 . . 909 . . 53 GLU HG2 . 50745 1 416 . 1 . 1 53 53 GLU C C 13 176.261 0.013 . 1 . . 364 . . 53 GLU C . 50745 1 417 . 1 . 1 53 53 GLU CA C 13 54.026 0.021 . 1 . . 361 . . 53 GLU CA . 50745 1 418 . 1 . 1 53 53 GLU CB C 13 33.904 0.01 . 1 . . 231 . . 53 GLU CB . 50745 1 419 . 1 . 1 53 53 GLU N N 15 128.641 0.038 . 1 . . 21 . . 53 GLU N . 50745 1 420 . 1 . 1 54 54 VAL H H 1 8.783 0.004 . 1 . . 155 . . 54 VAL H . 50745 1 421 . 1 . 1 54 54 VAL HA H 1 4.746 0.014 . 1 . . 911 . . 54 VAL HA . 50745 1 422 . 1 . 1 54 54 VAL HB H 1 1.982 0.007 . 1 . . 913 . . 54 VAL HB . 50745 1 423 . 1 . 1 54 54 VAL HG11 H 1 0.708 . . 2 . . 914 . . 54 VAL HG11 . 50745 1 424 . 1 . 1 54 54 VAL HG12 H 1 0.708 . . 2 . . 914 . . 54 VAL HG12 . 50745 1 425 . 1 . 1 54 54 VAL HG13 H 1 0.708 . . 2 . . 914 . . 54 VAL HG13 . 50745 1 426 . 1 . 1 54 54 VAL HG21 H 1 0.916 . . 2 . . 915 . . 54 VAL HG21 . 50745 1 427 . 1 . 1 54 54 VAL HG22 H 1 0.916 . . 2 . . 915 . . 54 VAL HG22 . 50745 1 428 . 1 . 1 54 54 VAL HG23 H 1 0.916 . . 2 . . 915 . . 54 VAL HG23 . 50745 1 429 . 1 . 1 54 54 VAL C C 13 176.191 0.05 . 1 . . 365 . . 54 VAL C . 50745 1 430 . 1 . 1 54 54 VAL CA C 13 61.000 0.02 . 1 . . 536 . . 54 VAL CA . 50745 1 431 . 1 . 1 54 54 VAL CB C 13 33.666 0.052 . 1 . . 242 . . 54 VAL CB . 50745 1 432 . 1 . 1 54 54 VAL N N 15 120.860 0.022 . 1 . . 156 . . 54 VAL N . 50745 1 433 . 1 . 1 55 55 ASN H H 1 10.003 0.003 . 1 . . 80 . . 55 ASN H . 50745 1 434 . 1 . 1 55 55 ASN HA H 1 4.523 0.009 . 1 . . 916 . . 55 ASN HA . 50745 1 435 . 1 . 1 55 55 ASN HB2 H 1 3.309 0.015 . 2 . . 917 . . 55 ASN HB2 . 50745 1 436 . 1 . 1 55 55 ASN HB3 H 1 2.859 0.009 . 2 . . 922 . . 55 ASN HB3 . 50745 1 437 . 1 . 1 55 55 ASN HD21 H 1 7.834 0.0 . 1 . . 119 . . 55 ASN HD21 . 50745 1 438 . 1 . 1 55 55 ASN HD22 H 1 7.033 0.0 . 1 . . 127 . . 55 ASN HD22 . 50745 1 439 . 1 . 1 55 55 ASN C C 13 175.734 0.004 . 1 . . 446 . . 55 ASN C . 50745 1 440 . 1 . 1 55 55 ASN CA C 13 53.902 0.038 . 1 . . 448 . . 55 ASN CA . 50745 1 441 . 1 . 1 55 55 ASN CB C 13 36.661 0.057 . 1 . . 282 . . 55 ASN CB . 50745 1 442 . 1 . 1 55 55 ASN N N 15 130.574 0.034 . 1 . . 81 . . 55 ASN N . 50745 1 443 . 1 . 1 55 55 ASN ND2 N 15 110.707 0.002 . 1 . . 120 . . 55 ASN ND2 . 50745 1 444 . 1 . 1 56 56 GLY H H 1 9.092 0.005 . 1 . . 198 . . 56 GLY H . 50745 1 445 . 1 . 1 56 56 GLY HA2 H 1 3.678 0.009 . 2 . . 923 . . 56 GLY HA2 . 50745 1 446 . 1 . 1 56 56 GLY HA3 H 1 4.091 0.008 . 2 . . 924 . . 56 GLY HA3 . 50745 1 447 . 1 . 1 56 56 GLY C C 13 173.015 0.012 . 1 . . 358 . . 56 GLY C . 50745 1 448 . 1 . 1 56 56 GLY CA C 13 45.487 0.053 . 1 . . 444 . . 56 GLY CA . 50745 1 449 . 1 . 1 56 56 GLY N N 15 103.389 0.027 . 1 . . 199 . . 56 GLY N . 50745 1 450 . 1 . 1 57 57 GLU H H 1 7.800 0.002 . 1 . . 134 . . 57 GLU H . 50745 1 451 . 1 . 1 57 57 GLU HA H 1 4.517 0.007 . 1 . . 925 . . 57 GLU HA . 50745 1 452 . 1 . 1 57 57 GLU HB2 H 1 2.004 0.019 . 1 . . 926 . . 57 GLU HB2 . 50745 1 453 . 1 . 1 57 57 GLU HB3 H 1 2.004 0.019 . 1 . . 927 . . 57 GLU HB3 . 50745 1 454 . 1 . 1 57 57 GLU HG2 H 1 2.265 . . 1 . . 928 . . 57 GLU HG2 . 50745 1 455 . 1 . 1 57 57 GLU HG3 H 1 2.265 . . 1 . . 929 . . 57 GLU HG3 . 50745 1 456 . 1 . 1 57 57 GLU C C 13 175.585 0.009 . 1 . . 356 . . 57 GLU C . 50745 1 457 . 1 . 1 57 57 GLU CA C 13 54.469 0.019 . 1 . . 357 . . 57 GLU CA . 50745 1 458 . 1 . 1 57 57 GLU CB C 13 31.237 0.028 . 1 . . 270 . . 57 GLU CB . 50745 1 459 . 1 . 1 57 57 GLU N N 15 121.690 0.03 . 1 . . 135 . . 57 GLU N . 50745 1 460 . 1 . 1 58 58 LEU H H 1 8.932 0.003 . 1 . . 123 . . 58 LEU H . 50745 1 461 . 1 . 1 58 58 LEU HA H 1 4.425 0.004 . 1 . . 935 . . 58 LEU HA . 50745 1 462 . 1 . 1 58 58 LEU HB2 H 1 1.545 . . 2 . . 930 . . 58 LEU HB2 . 50745 1 463 . 1 . 1 58 58 LEU HB3 H 1 1.981 . . 2 . . 931 . . 58 LEU HB3 . 50745 1 464 . 1 . 1 58 58 LEU C C 13 176.293 0.014 . 1 . . 354 . . 58 LEU C . 50745 1 465 . 1 . 1 58 58 LEU CA C 13 56.017 0.066 . 1 . . 355 . . 58 LEU CA . 50745 1 466 . 1 . 1 58 58 LEU CB C 13 41.621 0.034 . 1 . . 275 . . 58 LEU CB . 50745 1 467 . 1 . 1 58 58 LEU N N 15 129.221 0.029 . 1 . . 124 . . 58 LEU N . 50745 1 468 . 1 . 1 59 59 VAL H H 1 9.237 0.003 . 1 . . 12 . . 59 VAL H . 50745 1 469 . 1 . 1 59 59 VAL HA H 1 4.478 0.013 . 1 . . 936 . . 59 VAL HA . 50745 1 470 . 1 . 1 59 59 VAL HB H 1 2.106 0.008 . 1 . . 932 . . 59 VAL HB . 50745 1 471 . 1 . 1 59 59 VAL HG11 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG11 . 50745 1 472 . 1 . 1 59 59 VAL HG12 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG12 . 50745 1 473 . 1 . 1 59 59 VAL HG13 H 1 1.050 0.013 . 1 . . 933 . . 59 VAL HG13 . 50745 1 474 . 1 . 1 59 59 VAL HG21 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG21 . 50745 1 475 . 1 . 1 59 59 VAL HG22 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG22 . 50745 1 476 . 1 . 1 59 59 VAL HG23 H 1 1.050 0.013 . 1 . . 934 . . 59 VAL HG23 . 50745 1 477 . 1 . 1 59 59 VAL C C 13 174.861 0.035 . 1 . . 348 . . 59 VAL C . 50745 1 478 . 1 . 1 59 59 VAL CA C 13 62.391 0.05 . 1 . . 349 . . 59 VAL CA . 50745 1 479 . 1 . 1 59 59 VAL CB C 13 33.717 0.045 . 1 . . 276 . . 59 VAL CB . 50745 1 480 . 1 . 1 59 59 VAL N N 15 126.400 0.024 . 1 . . 13 . . 59 VAL N . 50745 1 481 . 1 . 1 60 60 HIS H H 1 7.633 0.003 . 1 . . 208 . . 60 HIS H . 50745 1 482 . 1 . 1 60 60 HIS HA H 1 4.598 0.008 . 1 . . 938 . . 60 HIS HA . 50745 1 483 . 1 . 1 60 60 HIS HB2 H 1 2.942 0.001 . 1 . . 944 . . 60 HIS HB2 . 50745 1 484 . 1 . 1 60 60 HIS HB3 H 1 2.942 0.001 . 1 . . 945 . . 60 HIS HB3 . 50745 1 485 . 1 . 1 60 60 HIS C C 13 173.265 0.003 . 1 . . 350 . . 60 HIS C . 50745 1 486 . 1 . 1 60 60 HIS CA C 13 57.048 0.025 . 1 . . 351 . . 60 HIS CA . 50745 1 487 . 1 . 1 60 60 HIS CB C 13 35.201 0.027 . 1 . . 224 . . 60 HIS CB . 50745 1 488 . 1 . 1 60 60 HIS N N 15 118.917 0.029 . 1 . . 209 . . 60 HIS N . 50745 1 489 . 1 . 1 61 61 SER H H 1 8.553 0.003 . 1 . . 74 . . 61 SER H . 50745 1 490 . 1 . 1 61 61 SER HA H 1 5.132 0.01 . 1 . . 939 . . 61 SER HA . 50745 1 491 . 1 . 1 61 61 SER HB2 H 1 3.604 0.009 . 1 . . 940 . . 61 SER HB2 . 50745 1 492 . 1 . 1 61 61 SER HB3 H 1 3.604 0.009 . 1 . . 941 . . 61 SER HB3 . 50745 1 493 . 1 . 1 61 61 SER C C 13 174.740 0.027 . 1 . . 353 . . 61 SER C . 50745 1 494 . 1 . 1 61 61 SER CA C 13 55.300 0.039 . 1 . . 352 . . 61 SER CA . 50745 1 495 . 1 . 1 61 61 SER CB C 13 64.552 0.067 . 1 . . 255 . . 61 SER CB . 50745 1 496 . 1 . 1 61 61 SER N N 15 122.090 0.033 . 1 . . 75 . . 61 SER N . 50745 1 497 . 1 . 1 62 62 LYS H H 1 8.548 0.002 . 1 . . 88 . . 62 LYS H . 50745 1 498 . 1 . 1 62 62 LYS HA H 1 4.211 0.007 . 1 . . 937 . . 62 LYS HA . 50745 1 499 . 1 . 1 62 62 LYS HB2 H 1 2.109 0.012 . 1 . . 942 . . 62 LYS HB2 . 50745 1 500 . 1 . 1 62 62 LYS HB3 H 1 2.109 0.012 . 1 . . 943 . . 62 LYS HB3 . 50745 1 501 . 1 . 1 62 62 LYS C C 13 180.890 0.035 . 1 . . 310 . . 62 LYS C . 50745 1 502 . 1 . 1 62 62 LYS CA C 13 60.045 0.086 . 1 . . 311 . . 62 LYS CA . 50745 1 503 . 1 . 1 62 62 LYS CB C 13 35.584 0.057 . 1 . . 256 . . 62 LYS CB . 50745 1 504 . 1 . 1 62 62 LYS N N 15 134.753 0.034 . 1 . . 89 . . 62 LYS N . 50745 1 505 . 1 . 1 63 63 LYS H H 1 10.618 0.003 . 1 . . 707 . . 63 LYS H . 50745 1 506 . 1 . 1 63 63 LYS HA H 1 4.031 0.011 . 1 . . 949 . . 63 LYS HA . 50745 1 507 . 1 . 1 63 63 LYS HB2 H 1 1.471 0.005 . 1 . . 952 . . 63 LYS HB2 . 50745 1 508 . 1 . 1 63 63 LYS HB3 H 1 1.471 0.005 . 1 . . 953 . . 63 LYS HB3 . 50745 1 509 . 1 . 1 63 63 LYS C C 13 178.150 0.007 . 1 . . 414 . . 63 LYS C . 50745 1 510 . 1 . 1 63 63 LYS CA C 13 59.961 0.052 . 1 . . 415 . . 63 LYS CA . 50745 1 511 . 1 . 1 63 63 LYS CB C 13 32.005 0.064 . 1 . . 214 . . 63 LYS CB . 50745 1 512 . 1 . 1 63 63 LYS N N 15 126.167 0.027 . 1 . . 708 . . 63 LYS N . 50745 1 513 . 1 . 1 64 64 ASN H H 1 8.276 0.003 . 1 . . 167 . . 64 ASN H . 50745 1 514 . 1 . 1 64 64 ASN HA H 1 4.815 0.009 . 1 . . 946 . . 64 ASN HA . 50745 1 515 . 1 . 1 64 64 ASN HB2 H 1 3.059 0.012 . 2 . . 950 . . 64 ASN HB2 . 50745 1 516 . 1 . 1 64 64 ASN HB3 H 1 2.485 0.006 . 2 . . 951 . . 64 ASN HB3 . 50745 1 517 . 1 . 1 64 64 ASN HD21 H 1 7.537 0.001 . 1 . . 150 . . 64 ASN HD21 . 50745 1 518 . 1 . 1 64 64 ASN HD22 H 1 6.938 0.001 . 1 . . 599 . . 64 ASN HD22 . 50745 1 519 . 1 . 1 64 64 ASN C C 13 175.787 0.022 . 1 . . 412 . . 64 ASN C . 50745 1 520 . 1 . 1 64 64 ASN CA C 13 52.720 0.057 . 1 . . 413 . . 64 ASN CA . 50745 1 521 . 1 . 1 64 64 ASN CB C 13 38.095 0.05 . 1 . . 222 . . 64 ASN CB . 50745 1 522 . 1 . 1 64 64 ASN CG C 13 177.332 0.009 . 1 . . 754 . . 64 ASN CG . 50745 1 523 . 1 . 1 64 64 ASN N N 15 114.544 0.028 . 1 . . 168 . . 64 ASN N . 50745 1 524 . 1 . 1 64 64 ASN ND2 N 15 112.404 0.103 . 1 . . 598 . . 64 ASN ND2 . 50745 1 525 . 1 . 1 65 65 GLY H H 1 7.543 0.003 . 1 . . 181 . . 65 GLY H . 50745 1 526 . 1 . 1 65 65 GLY HA2 H 1 4.475 0.009 . 2 . . 947 . . 65 GLY HA2 . 50745 1 527 . 1 . 1 65 65 GLY HA3 H 1 3.952 0.011 . 2 . . 948 . . 65 GLY HA3 . 50745 1 528 . 1 . 1 65 65 GLY C C 13 176.192 0.011 . 1 . . 287 . . 65 GLY C . 50745 1 529 . 1 . 1 65 65 GLY CA C 13 46.103 0.025 . 1 . . 286 . . 65 GLY CA . 50745 1 530 . 1 . 1 65 65 GLY N N 15 105.873 0.032 . 1 . . 182 . . 65 GLY N . 50745 1 531 . 1 . 1 66 66 GLY H H 1 8.700 0.003 . 1 . . 157 . . 66 GLY H . 50745 1 532 . 1 . 1 66 66 GLY HA2 H 1 3.229 0.008 . 2 . . 957 . . 66 GLY HA2 . 50745 1 533 . 1 . 1 66 66 GLY HA3 H 1 4.046 0.015 . 2 . . 958 . . 66 GLY HA3 . 50745 1 534 . 1 . 1 66 66 GLY C C 13 173.843 0.028 . 1 . . 411 . . 66 GLY C . 50745 1 535 . 1 . 1 66 66 GLY CA C 13 45.739 0.038 . 1 . . 416 . . 66 GLY CA . 50745 1 536 . 1 . 1 66 66 GLY N N 15 109.415 0.037 . 1 . . 158 . . 66 GLY N . 50745 1 537 . 1 . 1 67 67 GLY H H 1 8.674 0.002 . 1 . . 173 . . 67 GLY H . 50745 1 538 . 1 . 1 67 67 GLY HA2 H 1 4.177 0.014 . 2 . . 954 . . 67 GLY HA2 . 50745 1 539 . 1 . 1 67 67 GLY HA3 H 1 3.852 0.012 . 2 . . 955 . . 67 GLY HA3 . 50745 1 540 . 1 . 1 67 67 GLY C C 13 174.027 0.029 . 1 . . 417 . . 67 GLY C . 50745 1 541 . 1 . 1 67 67 GLY CA C 13 44.654 0.07 . 1 . . 290 . . 67 GLY CA . 50745 1 542 . 1 . 1 67 67 GLY N N 15 106.985 0.033 . 1 . . 174 . . 67 GLY N . 50745 1 543 . 1 . 1 68 68 HIS H H 1 8.494 0.003 . 1 . . 34 . . 68 HIS H . 50745 1 544 . 1 . 1 68 68 HIS HA H 1 4.370 0.004 . 1 . . 956 . . 68 HIS HA . 50745 1 545 . 1 . 1 68 68 HIS HB2 H 1 2.533 0.021 . 2 . . 959 . . 68 HIS HB2 . 50745 1 546 . 1 . 1 68 68 HIS HB3 H 1 2.533 0.021 . 2 . . 960 . . 68 HIS HB3 . 50745 1 547 . 1 . 1 68 68 HIS C C 13 176.449 0.023 . 1 . . 418 . . 68 HIS C . 50745 1 548 . 1 . 1 68 68 HIS CA C 13 56.700 0.039 . 1 . . 419 . . 68 HIS CA . 50745 1 549 . 1 . 1 68 68 HIS CB C 13 33.109 0.052 . 1 . . 260 . . 68 HIS CB . 50745 1 550 . 1 . 1 68 68 HIS N N 15 117.696 0.026 . 1 . . 35 . . 68 HIS N . 50745 1 551 . 1 . 1 69 69 VAL H H 1 8.415 0.002 . 1 . . 204 . . 69 VAL H . 50745 1 552 . 1 . 1 69 69 VAL HA H 1 3.462 0.009 . 1 . . 969 . . 69 VAL HA . 50745 1 553 . 1 . 1 69 69 VAL HB H 1 1.792 0.015 . 1 . . 968 . . 69 VAL HB . 50745 1 554 . 1 . 1 69 69 VAL HG11 H 1 0.582 . . 2 . . 970 . . 69 VAL HG11 . 50745 1 555 . 1 . 1 69 69 VAL HG12 H 1 0.582 . . 2 . . 970 . . 69 VAL HG12 . 50745 1 556 . 1 . 1 69 69 VAL HG13 H 1 0.582 . . 2 . . 970 . . 69 VAL HG13 . 50745 1 557 . 1 . 1 69 69 VAL HG21 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG21 . 50745 1 558 . 1 . 1 69 69 VAL HG22 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG22 . 50745 1 559 . 1 . 1 69 69 VAL HG23 H 1 0.014 0.009 . 2 . . 971 . . 69 VAL HG23 . 50745 1 560 . 1 . 1 69 69 VAL C C 13 175.655 0.014 . 1 . . 334 . . 69 VAL C . 50745 1 561 . 1 . 1 69 69 VAL CA C 13 62.190 0.084 . 1 . . 333 . . 69 VAL CA . 50745 1 562 . 1 . 1 69 69 VAL CB C 13 28.136 0.017 . 1 . . 239 . . 69 VAL CB . 50745 1 563 . 1 . 1 69 69 VAL N N 15 119.192 0.033 . 1 . . 205 . . 69 VAL N . 50745 1 564 . 1 . 1 70 70 ASP H H 1 7.639 0.003 . 1 . . 62 . . 70 ASP H . 50745 1 565 . 1 . 1 70 70 ASP HA H 1 4.527 0.004 . 1 . . 965 . . 70 ASP HA . 50745 1 566 . 1 . 1 70 70 ASP HB2 H 1 2.005 0.014 . 2 . . 976 . . 70 ASP HB2 . 50745 1 567 . 1 . 1 70 70 ASP HB3 H 1 3.027 0.012 . 2 . . 977 . . 70 ASP HB3 . 50745 1 568 . 1 . 1 70 70 ASP C C 13 175.637 0.022 . 1 . . 331 . . 70 ASP C . 50745 1 569 . 1 . 1 70 70 ASP CA C 13 52.798 0.04 . 1 . . 332 . . 70 ASP CA . 50745 1 570 . 1 . 1 70 70 ASP CB C 13 40.844 0.011 . 1 . . 223 . . 70 ASP CB . 50745 1 571 . 1 . 1 70 70 ASP N N 15 122.543 0.028 . 1 . . 63 . . 70 ASP N . 50745 1 572 . 1 . 1 71 71 ASN H H 1 7.408 0.002 . 1 . . 143 . . 71 ASN H . 50745 1 573 . 1 . 1 71 71 ASN HA H 1 4.634 0.016 . 1 . . 975 . . 71 ASN HA . 50745 1 574 . 1 . 1 71 71 ASN HB2 H 1 3.148 0.008 . 2 . . 978 . . 71 ASN HB2 . 50745 1 575 . 1 . 1 71 71 ASN HB3 H 1 3.007 . . 2 . . 979 . . 71 ASN HB3 . 50745 1 576 . 1 . 1 71 71 ASN HD21 H 1 7.141 0.0 . 1 . . 146 . . 71 ASN HD21 . 50745 1 577 . 1 . 1 71 71 ASN HD22 H 1 7.409 0.001 . 1 . . 597 . . 71 ASN HD22 . 50745 1 578 . 1 . 1 71 71 ASN C C 13 175.103 0.019 . 1 . . 329 . . 71 ASN C . 50745 1 579 . 1 . 1 71 71 ASN CA C 13 52.232 0.091 . 1 . . 330 . . 71 ASN CA . 50745 1 580 . 1 . 1 71 71 ASN CB C 13 39.575 0.092 . 1 . . 219 . . 71 ASN CB . 50745 1 581 . 1 . 1 71 71 ASN N N 15 112.864 0.029 . 1 . . 3 . . 71 ASN N . 50745 1 582 . 1 . 1 71 71 ASN ND2 N 15 110.958 0.129 . 1 . . 147 . . 71 ASN ND2 . 50745 1 583 . 1 . 1 72 72 GLN H H 1 8.627 0.003 . 1 . . 206 . . 72 GLN H . 50745 1 584 . 1 . 1 72 72 GLN HA H 1 3.922 . . 1 . . 980 . . 72 GLN HA . 50745 1 585 . 1 . 1 72 72 GLN HE21 H 1 7.989 0.002 . 1 . . 52 . . 72 GLN HE21 . 50745 1 586 . 1 . 1 72 72 GLN HE22 H 1 6.736 0.001 . 1 . . 108 . . 72 GLN HE22 . 50745 1 587 . 1 . 1 72 72 GLN C C 13 177.165 0.021 . 1 . . 327 . . 72 GLN C . 50745 1 588 . 1 . 1 72 72 GLN CA C 13 58.340 0.044 . 1 . . 328 . . 72 GLN CA . 50745 1 589 . 1 . 1 72 72 GLN CB C 13 28.284 0.073 . 1 . . 229 . . 72 GLN CB . 50745 1 590 . 1 . 1 72 72 GLN CG C 13 33.164 0.048 . 1 . . 438 . . 72 GLN CG . 50745 1 591 . 1 . 1 72 72 GLN N N 15 118.998 0.047 . 1 . . 207 . . 72 GLN N . 50745 1 592 . 1 . 1 72 72 GLN NE2 N 15 112.092 0.156 . 1 . . 53 . . 72 GLN NE2 . 50745 1 593 . 1 . 1 73 73 GLU H H 1 8.371 0.003 . 1 . . 148 . . 73 GLU H . 50745 1 594 . 1 . 1 73 73 GLU HA H 1 3.984 0.006 . 1 . . 755 . . 73 GLU HA . 50745 1 595 . 1 . 1 73 73 GLU HB2 H 1 2.060 0.006 . 2 . . 756 . . 73 GLU HB2 . 50745 1 596 . 1 . 1 73 73 GLU HB3 H 1 1.745 . . 2 . . 757 . . 73 GLU HB3 . 50745 1 597 . 1 . 1 73 73 GLU HG2 H 1 2.242 . . 1 . . 981 . . 73 GLU HG2 . 50745 1 598 . 1 . 1 73 73 GLU HG3 H 1 2.242 . . 1 . . 982 . . 73 GLU HG3 . 50745 1 599 . 1 . 1 73 73 GLU C C 13 179.822 0.016 . 1 . . 326 . . 73 GLU C . 50745 1 600 . 1 . 1 73 73 GLU CA C 13 60.040 0.091 . 1 . . 325 . . 73 GLU CA . 50745 1 601 . 1 . 1 73 73 GLU CB C 13 29.031 0.039 . 1 . . 283 . . 73 GLU CB . 50745 1 602 . 1 . 1 73 73 GLU N N 15 120.936 0.029 . 1 . . 149 . . 73 GLU N . 50745 1 603 . 1 . 1 74 74 LYS H H 1 8.582 0.003 . 1 . . 10 . . 74 LYS H . 50745 1 604 . 1 . 1 74 74 LYS HA H 1 4.107 0.014 . 1 . . 758 . . 74 LYS HA . 50745 1 605 . 1 . 1 74 74 LYS HB2 H 1 1.752 0.001 . 1 . . 984 . . 74 LYS HB2 . 50745 1 606 . 1 . 1 74 74 LYS HB3 H 1 1.752 0.001 . 1 . . 985 . . 74 LYS HB3 . 50745 1 607 . 1 . 1 74 74 LYS C C 13 179.848 0.01 . 1 . . 322 . . 74 LYS C . 50745 1 608 . 1 . 1 74 74 LYS CA C 13 59.345 0.055 . 1 . . 323 . . 74 LYS CA . 50745 1 609 . 1 . 1 74 74 LYS CB C 13 35.375 0.014 . 1 . . 324 . . 74 LYS CB . 50745 1 610 . 1 . 1 74 74 LYS N N 15 118.076 0.022 . 1 . . 11 . . 74 LYS N . 50745 1 611 . 1 . 1 75 75 VAL H H 1 7.470 0.003 . 1 . . 200 . . 75 VAL H . 50745 1 612 . 1 . 1 75 75 VAL HA H 1 3.272 0.013 . 1 . . 983 . . 75 VAL HA . 50745 1 613 . 1 . 1 75 75 VAL HB H 1 1.639 0.006 . 1 . . 986 . . 75 VAL HB . 50745 1 614 . 1 . 1 75 75 VAL HG11 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG11 . 50745 1 615 . 1 . 1 75 75 VAL HG12 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG12 . 50745 1 616 . 1 . 1 75 75 VAL HG13 H 1 0.551 0.008 . 2 . . 987 . . 75 VAL HG13 . 50745 1 617 . 1 . 1 75 75 VAL HG21 H 1 0.268 . . 2 . . 988 . . 75 VAL HG21 . 50745 1 618 . 1 . 1 75 75 VAL HG22 H 1 0.268 . . 2 . . 988 . . 75 VAL HG22 . 50745 1 619 . 1 . 1 75 75 VAL HG23 H 1 0.268 . . 2 . . 988 . . 75 VAL HG23 . 50745 1 620 . 1 . 1 75 75 VAL C C 13 177.305 0.024 . 1 . . 320 . . 75 VAL C . 50745 1 621 . 1 . 1 75 75 VAL CA C 13 66.077 0.027 . 1 . . 321 . . 75 VAL CA . 50745 1 622 . 1 . 1 75 75 VAL CB C 13 31.454 0.068 . 1 . . 246 . . 75 VAL CB . 50745 1 623 . 1 . 1 75 75 VAL N N 15 119.209 0.029 . 1 . . 201 . . 75 VAL N . 50745 1 624 . 1 . 1 76 76 GLU H H 1 8.576 0.003 . 1 . . 171 . . 76 GLU H . 50745 1 625 . 1 . 1 76 76 GLU HA H 1 3.897 0.019 . 1 . . 989 . . 76 GLU HA . 50745 1 626 . 1 . 1 76 76 GLU HB2 H 1 2.152 0.002 . 1 . . 990 . . 76 GLU HB2 . 50745 1 627 . 1 . 1 76 76 GLU HB3 H 1 2.152 0.002 . 1 . . 991 . . 76 GLU HB3 . 50745 1 628 . 1 . 1 76 76 GLU C C 13 179.711 0.004 . 1 . . 315 . . 76 GLU C . 50745 1 629 . 1 . 1 76 76 GLU CA C 13 59.475 0.048 . 1 . . 317 . . 76 GLU CA . 50745 1 630 . 1 . 1 76 76 GLU CB C 13 28.606 0.035 . 1 . . 319 . . 76 GLU CB . 50745 1 631 . 1 . 1 76 76 GLU N N 15 119.994 0.045 . 1 . . 172 . . 76 GLU N . 50745 1 632 . 1 . 1 77 77 ARG H H 1 7.602 0.003 . 1 . . 179 . . 77 ARG H . 50745 1 633 . 1 . 1 77 77 ARG HA H 1 4.224 0.009 . 1 . . 992 . . 77 ARG HA . 50745 1 634 . 1 . 1 77 77 ARG HB2 H 1 2.011 0.005 . 2 . . 993 . . 77 ARG HB2 . 50745 1 635 . 1 . 1 77 77 ARG HB3 H 1 2.011 0.005 . 2 . . 994 . . 77 ARG HB3 . 50745 1 636 . 1 . 1 77 77 ARG C C 13 179.278 0.023 . 1 . . 314 . . 77 ARG C . 50745 1 637 . 1 . 1 77 77 ARG CA C 13 59.855 0.052 . 1 . . 318 . . 77 ARG CA . 50745 1 638 . 1 . 1 77 77 ARG CB C 13 30.332 0.066 . 1 . . 237 . . 77 ARG CB . 50745 1 639 . 1 . 1 77 77 ARG N N 15 119.729 0.027 . 1 . . 180 . . 77 ARG N . 50745 1 640 . 1 . 1 78 78 ILE H H 1 7.087 0.006 . 1 . . 183 . . 78 ILE H . 50745 1 641 . 1 . 1 78 78 ILE HA H 1 3.684 0.014 . 1 . . 995 . . 78 ILE HA . 50745 1 642 . 1 . 1 78 78 ILE HB H 1 2.105 0.012 . 1 . . 996 . . 78 ILE HB . 50745 1 643 . 1 . 1 78 78 ILE HG12 H 1 2.181 . . 1 . . 999 . . 78 ILE HG12 . 50745 1 644 . 1 . 1 78 78 ILE HG13 H 1 2.181 . . 1 . . 1000 . . 78 ILE HG13 . 50745 1 645 . 1 . 1 78 78 ILE HG21 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG21 . 50745 1 646 . 1 . 1 78 78 ILE HG22 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG22 . 50745 1 647 . 1 . 1 78 78 ILE HG23 H 1 0.961 0.004 . 1 . . 997 . . 78 ILE HG23 . 50745 1 648 . 1 . 1 78 78 ILE HD11 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD11 . 50745 1 649 . 1 . 1 78 78 ILE HD12 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD12 . 50745 1 650 . 1 . 1 78 78 ILE HD13 H 1 0.961 0.004 . 1 . . 998 . . 78 ILE HD13 . 50745 1 651 . 1 . 1 78 78 ILE C C 13 178.320 0.037 . 1 . . 313 . . 78 ILE C . 50745 1 652 . 1 . 1 78 78 ILE CA C 13 65.844 0.02 . 1 . . 316 . . 78 ILE CA . 50745 1 653 . 1 . 1 78 78 ILE CB C 13 38.131 0.053 . 1 . . 235 . . 78 ILE CB . 50745 1 654 . 1 . 1 78 78 ILE N N 15 119.736 0.025 . 1 . . 184 . . 78 ILE N . 50745 1 655 . 1 . 1 79 79 PHE H H 1 8.847 0.003 . 1 . . 4 . . 79 PHE H . 50745 1 656 . 1 . 1 79 79 PHE HA H 1 4.789 0.014 . 1 . . 1001 . . 79 PHE HA . 50745 1 657 . 1 . 1 79 79 PHE HB2 H 1 3.647 0.002 . 2 . . 1003 . . 79 PHE HB2 . 50745 1 658 . 1 . 1 79 79 PHE HB3 H 1 3.486 . . 2 . . 1004 . . 79 PHE HB3 . 50745 1 659 . 1 . 1 79 79 PHE C C 13 178.918 0.02 . 1 . . 296 . . 79 PHE C . 50745 1 660 . 1 . 1 79 79 PHE CA C 13 57.476 0.036 . 1 . . 312 . . 79 PHE CA . 50745 1 661 . 1 . 1 79 79 PHE CB C 13 37.157 0.048 . 1 . . 251 . . 79 PHE CB . 50745 1 662 . 1 . 1 79 79 PHE N N 15 118.292 0.038 . 1 . . 5 . . 79 PHE N . 50745 1 663 . 1 . 1 80 80 ALA H H 1 8.926 0.003 . 1 . . 113 . . 80 ALA H . 50745 1 664 . 1 . 1 80 80 ALA HA H 1 4.335 0.011 . 1 . . 1002 . . 80 ALA HA . 50745 1 665 . 1 . 1 80 80 ALA HB1 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB1 . 50745 1 666 . 1 . 1 80 80 ALA HB2 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB2 . 50745 1 667 . 1 . 1 80 80 ALA HB3 H 1 1.683 0.012 . 1 . . 1005 . . 80 ALA HB3 . 50745 1 668 . 1 . 1 80 80 ALA C C 13 180.892 0.027 . 1 . . 295 . . 80 ALA C . 50745 1 669 . 1 . 1 80 80 ALA CA C 13 55.406 0.047 . 1 . . 294 . . 80 ALA CA . 50745 1 670 . 1 . 1 80 80 ALA CB C 13 17.946 0.072 . 1 . . 252 . . 80 ALA CB . 50745 1 671 . 1 . 1 80 80 ALA N N 15 121.927 0.03 . 1 . . 114 . . 80 ALA N . 50745 1 672 . 1 . 1 81 81 LYS H H 1 7.462 0.003 . 1 . . 22 . . 81 LYS H . 50745 1 673 . 1 . 1 81 81 LYS HA H 1 4.277 0.005 . 1 . . 1006 . . 81 LYS HA . 50745 1 674 . 1 . 1 81 81 LYS HB2 H 1 1.808 0.011 . 2 . . 1007 . . 81 LYS HB2 . 50745 1 675 . 1 . 1 81 81 LYS HB3 H 1 2.206 0.014 . 2 . . 1012 . . 81 LYS HB3 . 50745 1 676 . 1 . 1 81 81 LYS C C 13 179.809 0.0 . 1 . . 298 . . 81 LYS C . 50745 1 677 . 1 . 1 81 81 LYS CA C 13 57.395 0.059 . 1 . . 299 . . 81 LYS CA . 50745 1 678 . 1 . 1 81 81 LYS CB C 13 31.653 0.033 . 1 . . 268 . . 81 LYS CB . 50745 1 679 . 1 . 1 81 81 LYS N N 15 117.855 0.042 . 1 . . 23 . . 81 LYS N . 50745 1 680 . 1 . 1 82 82 ILE H H 1 8.254 0.003 . 1 . . 106 . . 82 ILE H . 50745 1 681 . 1 . 1 82 82 ILE HA H 1 3.438 0.008 . 1 . . 1011 . . 82 ILE HA . 50745 1 682 . 1 . 1 82 82 ILE HB H 1 1.875 0.009 . 1 . . 1010 . . 82 ILE HB . 50745 1 683 . 1 . 1 82 82 ILE C C 13 177.053 0.04 . 1 . . 467 . . 82 ILE C . 50745 1 684 . 1 . 1 82 82 ILE CA C 13 66.065 0.037 . 1 . . 469 . . 82 ILE CA . 50745 1 685 . 1 . 1 82 82 ILE CB C 13 37.839 0.027 . 1 . . 218 . . 82 ILE CB . 50745 1 686 . 1 . 1 82 82 ILE N N 15 122.239 0.041 . 1 . . 107 . . 82 ILE N . 50745 1 687 . 1 . 1 83 83 GLY H H 1 8.980 0.003 . 1 . . 177 . . 83 GLY H . 50745 1 688 . 1 . 1 83 83 GLY HA2 H 1 3.634 0.017 . 2 . . 1008 . . 83 GLY HA2 . 50745 1 689 . 1 . 1 83 83 GLY HA3 H 1 4.162 0.013 . 2 . . 1009 . . 83 GLY HA3 . 50745 1 690 . 1 . 1 83 83 GLY C C 13 177.088 0.061 . 1 . . 466 . . 83 GLY C . 50745 1 691 . 1 . 1 83 83 GLY CA C 13 47.299 0.023 . 1 . . 289 . . 83 GLY CA . 50745 1 692 . 1 . 1 83 83 GLY N N 15 106.670 0.029 . 1 . . 178 . . 83 GLY N . 50745 1 693 . 1 . 1 84 84 GLU H H 1 8.199 0.002 . 1 . . 450 . . 84 GLU H . 50745 1 694 . 1 . 1 84 84 GLU HA H 1 4.063 0.002 . 1 . . 1016 . . 84 GLU HA . 50745 1 695 . 1 . 1 84 84 GLU HB2 H 1 2.149 0.006 . 1 . . 1014 . . 84 GLU HB2 . 50745 1 696 . 1 . 1 84 84 GLU HB3 H 1 2.149 0.006 . 1 . . 1015 . . 84 GLU HB3 . 50745 1 697 . 1 . 1 84 84 GLU C C 13 178.763 0.027 . 1 . . 459 . . 84 GLU C . 50745 1 698 . 1 . 1 84 84 GLU CA C 13 59.301 0.069 . 1 . . 451 . . 84 GLU CA . 50745 1 699 . 1 . 1 84 84 GLU CB C 13 30.158 0.046 . 1 . . 269 . . 84 GLU CB . 50745 1 700 . 1 . 1 84 84 GLU N N 15 121.881 0.008 . 1 . . 449 . . 84 GLU N . 50745 1 701 . 1 . 1 85 85 ALA H H 1 7.591 0.003 . 1 . . 92 . . 85 ALA H . 50745 1 702 . 1 . 1 85 85 ALA HA H 1 4.124 0.001 . 1 . . 1017 . . 85 ALA HA . 50745 1 703 . 1 . 1 85 85 ALA HB1 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB1 . 50745 1 704 . 1 . 1 85 85 ALA HB2 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB2 . 50745 1 705 . 1 . 1 85 85 ALA HB3 H 1 1.476 0.007 . 1 . . 1013 . . 85 ALA HB3 . 50745 1 706 . 1 . 1 85 85 ALA C C 13 179.975 0.013 . 1 . . 381 . . 85 ALA C . 50745 1 707 . 1 . 1 85 85 ALA CA C 13 54.658 0.081 . 1 . . 382 . . 85 ALA CA . 50745 1 708 . 1 . 1 85 85 ALA CB C 13 18.585 0.028 . 1 . . 277 . . 85 ALA CB . 50745 1 709 . 1 . 1 85 85 ALA N N 15 122.176 0.041 . 1 . . 93 . . 85 ALA N . 50745 1 710 . 1 . 1 86 86 LEU H H 1 8.055 0.004 . 1 . . 115 . . 86 LEU H . 50745 1 711 . 1 . 1 86 86 LEU HA H 1 4.144 0.01 . 1 . . 1020 . . 86 LEU HA . 50745 1 712 . 1 . 1 86 86 LEU HB2 H 1 1.797 0.009 . 2 . . 1022 . . 86 LEU HB2 . 50745 1 713 . 1 . 1 86 86 LEU HB3 H 1 1.459 0.002 . 2 . . 1023 . . 86 LEU HB3 . 50745 1 714 . 1 . 1 86 86 LEU C C 13 177.734 0.007 . 1 . . 378 . . 86 LEU C . 50745 1 715 . 1 . 1 86 86 LEU CA C 13 56.367 0.064 . 1 . . 379 . . 86 LEU CA . 50745 1 716 . 1 . 1 86 86 LEU CB C 13 42.788 0.096 . 1 . . 380 . . 86 LEU CB . 50745 1 717 . 1 . 1 86 86 LEU N N 15 117.988 0.028 . 1 . . 116 . . 86 LEU N . 50745 1 718 . 1 . 1 87 87 ALA H H 1 7.238 0.003 . 1 . . 165 . . 87 ALA H . 50745 1 719 . 1 . 1 87 87 ALA HA H 1 4.416 0.006 . 1 . . 1018 . . 87 ALA HA . 50745 1 720 . 1 . 1 87 87 ALA HB1 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB1 . 50745 1 721 . 1 . 1 87 87 ALA HB2 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB2 . 50745 1 722 . 1 . 1 87 87 ALA HB3 H 1 1.494 0.007 . 1 . . 1021 . . 87 ALA HB3 . 50745 1 723 . 1 . 1 87 87 ALA C C 13 176.765 0.026 . 1 . . 377 . . 87 ALA C . 50745 1 724 . 1 . 1 87 87 ALA CA C 13 52.260 0.052 . 1 . . 376 . . 87 ALA CA . 50745 1 725 . 1 . 1 87 87 ALA CB C 13 19.193 0.077 . 1 . . 227 . . 87 ALA CB . 50745 1 726 . 1 . 1 87 87 ALA N N 15 120.288 0.02 . 1 . . 166 . . 87 ALA N . 50745 1 727 . 1 . 1 88 88 LYS H H 1 7.192 0.003 . 1 . . 38 . . 88 LYS H . 50745 1 728 . 1 . 1 88 88 LYS HA H 1 4.081 0.01 . 1 . . 1019 . . 88 LYS HA . 50745 1 729 . 1 . 1 88 88 LYS C C 13 181.200 . . 1 . . 373 . . 88 LYS C . 50745 1 730 . 1 . 1 88 88 LYS CA C 13 58.317 0.019 . 1 . . 375 . . 88 LYS CA . 50745 1 731 . 1 . 1 88 88 LYS CB C 13 33.454 . . 1 . . 226 . . 88 LYS CB . 50745 1 732 . 1 . 1 88 88 LYS N N 15 124.999 0.022 . 1 . . 39 . . 88 LYS N . 50745 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 50745 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 2 2 '3D HNCO' . . . 50745 2 3 '3D HNCA' . . . 50745 2 4 '3D HBHA(CO)NH' . . . 50745 2 5 '3D HN(CA)CO' . . . 50745 2 6 '3D 1H-15N TOCSY' . . . 50745 2 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 2 2 $software_2 . . 50745 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 4.512 0.0 . 1 . . 1026 . . 3 PRO HA . 50745 2 2 . 2 . 1 3 3 PRO HB2 H 1 1.677 . . 2 . . 1028 . . 3 PRO HB2 . 50745 2 3 . 2 . 1 3 3 PRO HB3 H 1 2.312 . . 2 . . 1029 . . 3 PRO HB3 . 50745 2 4 . 2 . 1 3 3 PRO C C 13 176.904 0.008 . 1 . . 572 . . 3 PRO C . 50745 2 5 . 2 . 1 3 3 PRO CA C 13 63.211 0.074 . 1 . . 571 . . 3 PRO CA . 50745 2 6 . 2 . 1 3 3 PRO CB C 13 32.156 0.007 . 1 . . 217 . . 3 PRO CB . 50745 2 7 . 2 . 1 4 4 VAL H H 1 8.417 0.003 . 1 . . 153 . . 4 VAL H . 50745 2 8 . 2 . 1 4 4 VAL HA H 1 4.622 0.012 . 1 . . 1027 . . 4 VAL HA . 50745 2 9 . 2 . 1 4 4 VAL HB H 1 1.760 0.006 . 1 . . 1030 . . 4 VAL HB . 50745 2 10 . 2 . 1 4 4 VAL HG11 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG11 . 50745 2 11 . 2 . 1 4 4 VAL HG12 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG12 . 50745 2 12 . 2 . 1 4 4 VAL HG13 H 1 0.844 . . 1 . . 1031 . . 4 VAL HG13 . 50745 2 13 . 2 . 1 4 4 VAL HG21 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG21 . 50745 2 14 . 2 . 1 4 4 VAL HG22 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG22 . 50745 2 15 . 2 . 1 4 4 VAL HG23 H 1 0.844 . . 1 . . 1032 . . 4 VAL HG23 . 50745 2 16 . 2 . 1 4 4 VAL C C 13 174.422 0.009 . 1 . . 558 . . 4 VAL C . 50745 2 17 . 2 . 1 4 4 VAL CA C 13 61.244 0.093 . 1 . . 569 . . 4 VAL CA . 50745 2 18 . 2 . 1 4 4 VAL CB C 13 34.799 0.055 . 1 . . 216 . . 4 VAL CB . 50745 2 19 . 2 . 1 4 4 VAL N N 15 122.464 0.034 . 1 . . 154 . . 4 VAL N . 50745 2 20 . 2 . 1 5 5 GLN H H 1 8.836 0.003 . 1 . . 117 . . 5 GLN H . 50745 2 21 . 2 . 1 5 5 GLN HA H 1 4.917 0.007 . 1 . . 1024 . . 5 GLN HA . 50745 2 22 . 2 . 1 5 5 GLN HB2 H 1 2.041 0.002 . 1 . . 1035 . . 5 GLN HB2 . 50745 2 23 . 2 . 1 5 5 GLN HB3 H 1 2.041 0.002 . 1 . . 1036 . . 5 GLN HB3 . 50745 2 24 . 2 . 1 5 5 GLN HG2 H 1 2.177 . . 1 . . 1033 . . 5 GLN HG2 . 50745 2 25 . 2 . 1 5 5 GLN HG3 H 1 2.177 . . 1 . . 1034 . . 5 GLN HG3 . 50745 2 26 . 2 . 1 5 5 GLN HE21 H 1 6.670 0.0 . 1 . . 617 . . 5 GLN HE21 . 50745 2 27 . 2 . 1 5 5 GLN HE22 H 1 7.336 0.005 . 1 . . 622 . . 5 GLN HE22 . 50745 2 28 . 2 . 1 5 5 GLN C C 13 175.096 0.016 . 1 . . 562 . . 5 GLN C . 50745 2 29 . 2 . 1 5 5 GLN CA C 13 54.100 0.028 . 1 . . 561 . . 5 GLN CA . 50745 2 30 . 2 . 1 5 5 GLN CB C 13 30.252 0.064 . 1 . . 624 . . 5 GLN CB . 50745 2 31 . 2 . 1 5 5 GLN CG C 13 33.427 . . 1 . . 626 . . 5 GLN CG . 50745 2 32 . 2 . 1 5 5 GLN N N 15 127.729 0.041 . 1 . . 118 . . 5 GLN N . 50745 2 33 . 2 . 1 5 5 GLN NE2 N 15 111.034 0.128 . 1 . . 623 . . 5 GLN NE2 . 50745 2 34 . 2 . 1 6 6 VAL H H 1 9.020 0.002 . 1 . . 102 . . 6 VAL H . 50745 2 35 . 2 . 1 6 6 VAL HA H 1 4.929 0.005 . 1 . . 1025 . . 6 VAL HA . 50745 2 36 . 2 . 1 6 6 VAL HB H 1 1.829 . . 1 . . 1037 . . 6 VAL HB . 50745 2 37 . 2 . 1 6 6 VAL C C 13 173.834 . . 1 . . 547 . . 6 VAL C . 50745 2 38 . 2 . 1 6 6 VAL CA C 13 61.409 0.019 . 1 . . 548 . . 6 VAL CA . 50745 2 39 . 2 . 1 6 6 VAL CB C 13 32.849 . . 1 . . 240 . . 6 VAL CB . 50745 2 40 . 2 . 1 6 6 VAL N N 15 129.193 0.061 . 1 . . 103 . . 6 VAL N . 50745 2 41 . 2 . 1 30 30 LYS HA H 1 3.791 . . 1 . . 1039 . . 30 LYS HA . 50745 2 42 . 2 . 1 30 30 LYS CA C 13 55.973 0.023 . 1 . . 589 . . 30 LYS CA . 50745 2 43 . 2 . 1 30 30 LYS CB C 13 32.617 0.042 . 1 . . 587 . . 30 LYS CB . 50745 2 44 . 2 . 1 31 31 PHE H H 1 7.673 0.004 . 1 . . 507 . . 31 PHE H . 50745 2 45 . 2 . 1 31 31 PHE HA H 1 4.979 . . 1 . . 1038 . . 31 PHE HA . 50745 2 46 . 2 . 1 31 31 PHE C C 13 173.533 . . 1 . . 586 . . 31 PHE C . 50745 2 47 . 2 . 1 31 31 PHE CA C 13 54.516 0.037 . 1 . . 588 . . 31 PHE CA . 50745 2 48 . 2 . 1 31 31 PHE CB C 13 39.575 . . 1 . . 711 . . 31 PHE CB . 50745 2 49 . 2 . 1 31 31 PHE N N 15 115.735 0.026 . 1 . . 506 . . 31 PHE N . 50745 2 50 . 2 . 1 32 32 PRO HA H 1 4.625 . . 1 . . 1058 . . 32 PRO HA . 50745 2 51 . 2 . 1 32 32 PRO HB2 H 1 1.896 . . 2 . . 1059 . . 32 PRO HB2 . 50745 2 52 . 2 . 1 32 32 PRO HB3 H 1 2.278 . . 2 . . 1060 . . 32 PRO HB3 . 50745 2 53 . 2 . 1 32 32 PRO C C 13 178.407 0.003 . 1 . . 517 . . 32 PRO C . 50745 2 54 . 2 . 1 32 32 PRO CA C 13 65.010 . . 1 . . 518 . . 32 PRO CA . 50745 2 55 . 2 . 1 32 32 PRO CB C 13 32.269 . . 1 . . 519 . . 32 PRO CB . 50745 2 56 . 2 . 1 33 33 ASN H H 1 8.869 0.003 . 1 . . 42 . . 33 ASN H . 50745 2 57 . 2 . 1 33 33 ASN HA H 1 4.811 0.008 . 1 . . 1057 . . 33 ASN HA . 50745 2 58 . 2 . 1 33 33 ASN HB2 H 1 2.764 . . 2 . . 1055 . . 33 ASN HB2 . 50745 2 59 . 2 . 1 33 33 ASN HB3 H 1 3.012 . . 2 . . 1056 . . 33 ASN HB3 . 50745 2 60 . 2 . 1 33 33 ASN C C 13 174.336 0.034 . 1 . . 514 . . 33 ASN C . 50745 2 61 . 2 . 1 33 33 ASN CA C 13 53.339 0.092 . 1 . . 516 . . 33 ASN CA . 50745 2 62 . 2 . 1 33 33 ASN CB C 13 38.720 0.097 . 1 . . 511 . . 33 ASN CB . 50745 2 63 . 2 . 1 33 33 ASN N N 15 115.834 0.025 . 1 . . 43 . . 33 ASN N . 50745 2 64 . 2 . 1 34 34 ALA H H 1 7.325 0.004 . 1 . . 508 . . 34 ALA H . 50745 2 65 . 2 . 1 34 34 ALA HA H 1 4.469 0.003 . 1 . . 1052 . . 34 ALA HA . 50745 2 66 . 2 . 1 34 34 ALA HB1 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB1 . 50745 2 67 . 2 . 1 34 34 ALA HB2 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB2 . 50745 2 68 . 2 . 1 34 34 ALA HB3 H 1 1.435 0.012 . 1 . . 1053 . . 34 ALA HB3 . 50745 2 69 . 2 . 1 34 34 ALA C C 13 177.144 0.008 . 1 . . 502 . . 34 ALA C . 50745 2 70 . 2 . 1 34 34 ALA CA C 13 51.379 0.076 . 1 . . 501 . . 34 ALA CA . 50745 2 71 . 2 . 1 34 34 ALA CB C 13 22.317 0.084 . 1 . . 500 . . 34 ALA CB . 50745 2 72 . 2 . 1 34 34 ALA N N 15 121.909 0.034 . 1 . . 509 . . 34 ALA N . 50745 2 73 . 2 . 1 35 35 ASP H H 1 8.664 0.003 . 1 . . 56 . . 35 ASP H . 50745 2 74 . 2 . 1 35 35 ASP HA H 1 4.660 . . 1 . . 1049 . . 35 ASP HA . 50745 2 75 . 2 . 1 35 35 ASP HB2 H 1 2.447 . . 2 . . 1050 . . 35 ASP HB2 . 50745 2 76 . 2 . 1 35 35 ASP HB3 H 1 2.885 0.0 . 2 . . 1051 . . 35 ASP HB3 . 50745 2 77 . 2 . 1 35 35 ASP C C 13 173.686 0.018 . 1 . . 494 . . 35 ASP C . 50745 2 78 . 2 . 1 35 35 ASP CA C 13 53.471 0.067 . 1 . . 499 . . 35 ASP CA . 50745 2 79 . 2 . 1 35 35 ASP CB C 13 39.100 0.084 . 1 . . 498 . . 35 ASP CB . 50745 2 80 . 2 . 1 35 35 ASP N N 15 122.630 0.005 . 1 . . 57 . . 35 ASP N . 50745 2 81 . 2 . 1 36 36 ILE H H 1 7.519 0.003 . 1 . . 28 . . 36 ILE H . 50745 2 82 . 2 . 1 36 36 ILE HA H 1 4.570 0.004 . 1 . . 1047 . . 36 ILE HA . 50745 2 83 . 2 . 1 36 36 ILE HB H 1 1.405 0.011 . 1 . . 1048 . . 36 ILE HB . 50745 2 84 . 2 . 1 36 36 ILE C C 13 175.030 0.028 . 1 . . 493 . . 36 ILE C . 50745 2 85 . 2 . 1 36 36 ILE CA C 13 59.882 0.068 . 1 . . 492 . . 36 ILE CA . 50745 2 86 . 2 . 1 36 36 ILE CB C 13 40.903 0.021 . 1 . . 234 . . 36 ILE CB . 50745 2 87 . 2 . 1 36 36 ILE N N 15 123.306 0.038 . 1 . . 29 . . 36 ILE N . 50745 2 88 . 2 . 1 37 37 LYS H H 1 8.612 0.002 . 1 . . 16 . . 37 LYS H . 50745 2 89 . 2 . 1 37 37 LYS HA H 1 4.713 0.007 . 1 . . 1046 . . 37 LYS HA . 50745 2 90 . 2 . 1 37 37 LYS HB2 H 1 1.742 0.003 . 2 . . 1044 . . 37 LYS HB2 . 50745 2 91 . 2 . 1 37 37 LYS HB3 H 1 1.739 . . 2 . . 1045 . . 37 LYS HB3 . 50745 2 92 . 2 . 1 37 37 LYS C C 13 174.623 0.022 . 1 . . 408 . . 37 LYS C . 50745 2 93 . 2 . 1 37 37 LYS CA C 13 54.661 0.067 . 1 . . 407 . . 37 LYS CA . 50745 2 94 . 2 . 1 37 37 LYS CB C 13 34.851 0.065 . 1 . . 274 . . 37 LYS CB . 50745 2 95 . 2 . 1 37 37 LYS N N 15 127.921 0.032 . 1 . . 17 . . 37 LYS N . 50745 2 96 . 2 . 1 38 38 PHE H H 1 8.962 0.004 . 1 . . 139 . . 38 PHE H . 50745 2 97 . 2 . 1 38 38 PHE HA H 1 5.649 0.001 . 1 . . 1040 . . 38 PHE HA . 50745 2 98 . 2 . 1 38 38 PHE HB2 H 1 2.922 0.013 . 2 . . 1042 . . 38 PHE HB2 . 50745 2 99 . 2 . 1 38 38 PHE HB3 H 1 3.550 0.013 . 2 . . 1043 . . 38 PHE HB3 . 50745 2 100 . 2 . 1 38 38 PHE C C 13 176.390 0.007 . 1 . . 480 . . 38 PHE C . 50745 2 101 . 2 . 1 38 38 PHE CA C 13 57.727 0.04 . 1 . . 482 . . 38 PHE CA . 50745 2 102 . 2 . 1 38 38 PHE CB C 13 41.672 0.042 . 1 . . 481 . . 38 PHE CB . 50745 2 103 . 2 . 1 38 38 PHE N N 15 122.802 0.043 . 1 . . 140 . . 38 PHE N . 50745 2 104 . 2 . 1 39 39 SER H H 1 9.538 0.011 . 1 . . 478 . . 39 SER H . 50745 2 105 . 2 . 1 39 39 SER HA H 1 4.848 . . 1 . . 1041 . . 39 SER HA . 50745 2 106 . 2 . 1 39 39 SER C C 13 172.126 . . 1 . . 479 . . 39 SER C . 50745 2 107 . 2 . 1 39 39 SER CB C 13 65.808 . . 1 . . 483 . . 39 SER CB . 50745 2 108 . 2 . 1 39 39 SER N N 15 117.696 0.029 . 1 . . 477 . . 39 SER N . 50745 2 109 . 2 . 1 53 53 GLU C C 13 176.189 0.011 . 1 . . 543 . . 53 GLU C . 50745 2 110 . 2 . 1 53 53 GLU CA C 13 54.090 0.024 . 1 . . 546 . . 53 GLU CA . 50745 2 111 . 2 . 1 53 53 GLU CB C 13 33.723 . . 1 . . 545 . . 53 GLU CB . 50745 2 112 . 2 . 1 54 54 VAL H H 1 8.835 0.002 . 1 . . 544 . . 54 VAL H . 50745 2 113 . 2 . 1 54 54 VAL HA H 1 4.666 . . 1 . . 1062 . . 54 VAL HA . 50745 2 114 . 2 . 1 54 54 VAL HB H 1 1.973 . . 1 . . 1061 . . 54 VAL HB . 50745 2 115 . 2 . 1 54 54 VAL C C 13 175.975 0.01 . 1 . . 533 . . 54 VAL C . 50745 2 116 . 2 . 1 54 54 VAL CA C 13 61.081 0.061 . 1 . . 535 . . 54 VAL CA . 50745 2 117 . 2 . 1 54 54 VAL CB C 13 33.703 0.051 . 1 . . 538 . . 54 VAL CB . 50745 2 118 . 2 . 1 54 54 VAL N N 15 120.882 0.021 . 1 . . 542 . . 54 VAL N . 50745 2 119 . 2 . 1 55 55 ASN H H 1 9.843 0.002 . 1 . . 76 . . 55 ASN H . 50745 2 120 . 2 . 1 55 55 ASN HA H 1 4.554 0.003 . 1 . . 1063 . . 55 ASN HA . 50745 2 121 . 2 . 1 55 55 ASN HD21 H 1 7.851 0.0 . 1 . . 161 . . 55 ASN HD21 . 50745 2 122 . 2 . 1 55 55 ASN HD22 H 1 7.018 0.0 . 1 . . 648 . . 55 ASN HD22 . 50745 2 123 . 2 . 1 55 55 ASN C C 13 175.765 0.015 . 1 . . 531 . . 55 ASN C . 50745 2 124 . 2 . 1 55 55 ASN CA C 13 54.014 0.033 . 1 . . 528 . . 55 ASN CA . 50745 2 125 . 2 . 1 55 55 ASN CB C 13 36.544 0.052 . 1 . . 265 . . 55 ASN CB . 50745 2 126 . 2 . 1 55 55 ASN N N 15 130.727 0.031 . 1 . . 77 . . 55 ASN N . 50745 2 127 . 2 . 1 55 55 ASN ND2 N 15 109.574 0.002 . 1 . . 162 . . 55 ASN ND2 . 50745 2 128 . 2 . 1 56 56 GLY H H 1 9.066 0.003 . 1 . . 530 . . 56 GLY H . 50745 2 129 . 2 . 1 56 56 GLY C C 13 172.970 . . 1 . . 532 . . 56 GLY C . 50745 2 130 . 2 . 1 56 56 GLY CA C 13 45.422 . . 1 . . 710 . . 56 GLY CA . 50745 2 131 . 2 . 1 56 56 GLY N N 15 103.361 0.022 . 1 . . 529 . . 56 GLY N . 50745 2 132 . 2 . 1 81 81 LYS HA H 1 4.249 . . 1 . . 768 . . 81 LYS HA . 50745 2 133 . 2 . 1 81 81 LYS HB2 H 1 1.818 . . 2 . . 1065 . . 81 LYS HB2 . 50745 2 134 . 2 . 1 81 81 LYS HB3 H 1 2.186 . . 2 . . 1066 . . 81 LYS HB3 . 50745 2 135 . 2 . 1 81 81 LYS C C 13 179.847 . . 1 . . 577 . . 81 LYS C . 50745 2 136 . 2 . 1 81 81 LYS CA C 13 57.344 0.066 . 1 . . 579 . . 81 LYS CA . 50745 2 137 . 2 . 1 81 81 LYS CB C 13 31.571 . . 1 . . 581 . . 81 LYS CB . 50745 2 138 . 2 . 1 82 82 ILE H H 1 8.298 0.004 . 1 . . 471 . . 82 ILE H . 50745 2 139 . 2 . 1 82 82 ILE HA H 1 3.438 0.005 . 1 . . 770 . . 82 ILE HA . 50745 2 140 . 2 . 1 82 82 ILE HB H 1 1.847 . . 1 . . 1067 . . 82 ILE HB . 50745 2 141 . 2 . 1 82 82 ILE C C 13 177.120 0.037 . 1 . . 578 . . 82 ILE C . 50745 2 142 . 2 . 1 82 82 ILE CA C 13 66.079 0.023 . 1 . . 470 . . 82 ILE CA . 50745 2 143 . 2 . 1 82 82 ILE CB C 13 37.829 0.036 . 1 . . 580 . . 82 ILE CB . 50745 2 144 . 2 . 1 82 82 ILE N N 15 122.038 0.041 . 1 . . 472 . . 82 ILE N . 50745 2 145 . 2 . 1 83 83 GLY H H 1 9.030 0.003 . 1 . . 169 . . 83 GLY H . 50745 2 146 . 2 . 1 83 83 GLY HA2 H 1 3.637 0.008 . 2 . . 1064 . . 83 GLY HA2 . 50745 2 147 . 2 . 1 83 83 GLY HA3 H 1 4.133 0.026 . 2 . . 1070 . . 83 GLY HA3 . 50745 2 148 . 2 . 1 83 83 GLY C C 13 177.064 0.064 . 1 . . 468 . . 83 GLY C . 50745 2 149 . 2 . 1 83 83 GLY CA C 13 47.322 0.054 . 1 . . 288 . . 83 GLY CA . 50745 2 150 . 2 . 1 83 83 GLY N N 15 107.130 0.052 . 1 . . 170 . . 83 GLY N . 50745 2 151 . 2 . 1 84 84 GLU H H 1 7.995 0.003 . 1 . . 151 . . 84 GLU H . 50745 2 152 . 2 . 1 84 84 GLU HA H 1 4.070 0.009 . 1 . . 1071 . . 84 GLU HA . 50745 2 153 . 2 . 1 84 84 GLU HB2 H 1 2.198 . . 1 . . 1068 . . 84 GLU HB2 . 50745 2 154 . 2 . 1 84 84 GLU HB3 H 1 2.198 . . 1 . . 1069 . . 84 GLU HB3 . 50745 2 155 . 2 . 1 84 84 GLU C C 13 178.750 0.026 . 1 . . 458 . . 84 GLU C . 50745 2 156 . 2 . 1 84 84 GLU CA C 13 59.145 0.066 . 1 . . 585 . . 84 GLU CA . 50745 2 157 . 2 . 1 84 84 GLU CB C 13 30.153 0.052 . 1 . . 465 . . 84 GLU CB . 50745 2 158 . 2 . 1 84 84 GLU N N 15 121.016 0.023 . 1 . . 152 . . 84 GLU N . 50745 2 159 . 2 . 1 85 85 ALA H H 1 7.589 0.002 . 1 . . 384 . . 85 ALA H . 50745 2 160 . 2 . 1 85 85 ALA HA H 1 4.119 0.007 . 1 . . 1072 . . 85 ALA HA . 50745 2 161 . 2 . 1 85 85 ALA HB1 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB1 . 50745 2 162 . 2 . 1 85 85 ALA HB2 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB2 . 50745 2 163 . 2 . 1 85 85 ALA HB3 H 1 1.470 0.016 . 1 . . 1073 . . 85 ALA HB3 . 50745 2 164 . 2 . 1 85 85 ALA C C 13 180.727 0.039 . 1 . . 456 . . 85 ALA C . 50745 2 165 . 2 . 1 85 85 ALA CA C 13 54.819 0.096 . 1 . . 461 . . 85 ALA CA . 50745 2 166 . 2 . 1 85 85 ALA CB C 13 18.650 0.032 . 1 . . 245 . . 85 ALA CB . 50745 2 167 . 2 . 1 85 85 ALA N N 15 122.163 0.036 . 1 . . 383 . . 85 ALA N . 50745 2 168 . 2 . 1 86 86 LEU H H 1 8.488 0.003 . 1 . . 175 . . 86 LEU H . 50745 2 169 . 2 . 1 86 86 LEU HA H 1 4.274 . . 1 . . 1076 . . 86 LEU HA . 50745 2 170 . 2 . 1 86 86 LEU HB2 H 1 1.766 . . 2 . . 1080 . . 86 LEU HB2 . 50745 2 171 . 2 . 1 86 86 LEU HB3 H 1 1.400 . . 2 . . 1081 . . 86 LEU HB3 . 50745 2 172 . 2 . 1 86 86 LEU C C 13 178.198 0.007 . 1 . . 457 . . 86 LEU C . 50745 2 173 . 2 . 1 86 86 LEU CA C 13 56.971 0.038 . 1 . . 460 . . 86 LEU CA . 50745 2 174 . 2 . 1 86 86 LEU CB C 13 42.605 0.073 . 1 . . 244 . . 86 LEU CB . 50745 2 175 . 2 . 1 86 86 LEU N N 15 119.837 0.039 . 1 . . 176 . . 86 LEU N . 50745 2 176 . 2 . 1 87 87 ALA H H 1 7.240 0.004 . 1 . . 202 . . 87 ALA H . 50745 2 177 . 2 . 1 87 87 ALA HA H 1 4.295 0.005 . 1 . . 1075 . . 87 ALA HA . 50745 2 178 . 2 . 1 87 87 ALA HB1 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB1 . 50745 2 179 . 2 . 1 87 87 ALA HB2 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB2 . 50745 2 180 . 2 . 1 87 87 ALA HB3 H 1 1.496 0.009 . 1 . . 1074 . . 87 ALA HB3 . 50745 2 181 . 2 . 1 87 87 ALA C C 13 177.536 0.005 . 1 . . 403 . . 87 ALA C . 50745 2 182 . 2 . 1 87 87 ALA CA C 13 52.666 0.051 . 1 . . 404 . . 87 ALA CA . 50745 2 183 . 2 . 1 87 87 ALA CB C 13 19.219 0.044 . 1 . . 285 . . 87 ALA CB . 50745 2 184 . 2 . 1 87 87 ALA N N 15 119.191 0.023 . 1 . . 203 . . 87 ALA N . 50745 2 185 . 2 . 1 88 88 LYS H H 1 7.131 0.003 . 1 . . 78 . . 88 LYS H . 50745 2 186 . 2 . 1 88 88 LYS HA H 1 4.032 . . 1 . . 1077 . . 88 LYS HA . 50745 2 187 . 2 . 1 88 88 LYS HB2 H 1 1.816 0.016 . 1 . . 1078 . . 88 LYS HB2 . 50745 2 188 . 2 . 1 88 88 LYS HB3 H 1 1.816 0.016 . 1 . . 1079 . . 88 LYS HB3 . 50745 2 189 . 2 . 1 88 88 LYS C C 13 181.776 . . 1 . . 406 . . 88 LYS C . 50745 2 190 . 2 . 1 88 88 LYS CA C 13 58.898 0.012 . 1 . . 405 . . 88 LYS CA . 50745 2 191 . 2 . 1 88 88 LYS CB C 13 33.379 . . 1 . . 221 . . 88 LYS CB . 50745 2 192 . 2 . 1 88 88 LYS N N 15 123.690 0.031 . 1 . . 79 . . 88 LYS N . 50745 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 50745 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'reduced 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' . . . 50745 3 2 '3D HNCO' . . . 50745 3 3 '3D HNCA' . . . 50745 3 4 '3D HBHA(CO)NH' . . . 50745 3 5 '3D HN(CA)CO' . . . 50745 3 6 '3D 1H-15N TOCSY' . . . 50745 3 7 '3D 1H-15N NOESY' . . . 50745 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 . . 50745 3 2 $software_2 . . 50745 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 4.772 0.005 . 1 . . 769 . . 3 PRO HA . 50745 3 2 . 3 . 1 3 3 PRO HB2 H 1 1.765 . . 2 . . 773 . . 3 PRO HB2 . 50745 3 3 . 3 . 1 3 3 PRO HB3 H 1 2.227 0.024 . 2 . . 774 . . 3 PRO HB3 . 50745 3 4 . 3 . 1 3 3 PRO C C 13 176.513 0.013 . 1 . . 566 . . 3 PRO C . 50745 3 5 . 3 . 1 3 3 PRO CA C 13 62.210 0.034 . 1 . . 567 . . 3 PRO CA . 50745 3 6 . 3 . 1 3 3 PRO CB C 13 31.731 0.037 . 1 . . 568 . . 3 PRO CB . 50745 3 7 . 3 . 1 4 4 VAL H H 1 8.248 0.002 . 1 . . 475 . . 4 VAL H . 50745 3 8 . 3 . 1 4 4 VAL HA H 1 4.286 0.01 . 1 . . 777 . . 4 VAL HA . 50745 3 9 . 3 . 1 4 4 VAL C C 13 174.191 0.02 . 1 . . 559 . . 4 VAL C . 50745 3 10 . 3 . 1 4 4 VAL CA C 13 61.832 0.032 . 1 . . 564 . . 4 VAL CA . 50745 3 11 . 3 . 1 4 4 VAL CB C 13 33.724 0.041 . 1 . . 565 . . 4 VAL CB . 50745 3 12 . 3 . 1 4 4 VAL N N 15 122.065 0.015 . 1 . . 476 . . 4 VAL N . 50745 3 13 . 3 . 1 5 5 GLN H H 1 8.686 0.006 . 1 . . 555 . . 5 GLN H . 50745 3 14 . 3 . 1 5 5 GLN HA H 1 4.821 0.001 . 1 . . 775 . . 5 GLN HA . 50745 3 15 . 3 . 1 5 5 GLN HB2 H 1 2.160 0.003 . 1 . . 782 . . 5 GLN HB2 . 50745 3 16 . 3 . 1 5 5 GLN HB3 H 1 2.160 0.003 . 1 . . 783 . . 5 GLN HB3 . 50745 3 17 . 3 . 1 5 5 GLN HE21 H 1 7.303 0.003 . 1 . . 629 . . 5 GLN HE21 . 50745 3 18 . 3 . 1 5 5 GLN HE22 H 1 6.736 0.004 . 1 . . 631 . . 5 GLN HE22 . 50745 3 19 . 3 . 1 5 5 GLN C C 13 175.176 0.009 . 1 . . 553 . . 5 GLN C . 50745 3 20 . 3 . 1 5 5 GLN CA C 13 54.508 0.057 . 1 . . 557 . . 5 GLN CA . 50745 3 21 . 3 . 1 5 5 GLN CB C 13 29.893 0.05 . 1 . . 563 . . 5 GLN CB . 50745 3 22 . 3 . 1 5 5 GLN CG C 13 33.609 0.032 . 1 . . 627 . . 5 GLN CG . 50745 3 23 . 3 . 1 5 5 GLN N N 15 126.613 0.039 . 1 . . 556 . . 5 GLN N . 50745 3 24 . 3 . 1 5 5 GLN NE2 N 15 111.046 0.143 . 1 . . 628 . . 5 GLN NE2 . 50745 3 25 . 3 . 1 6 6 VAL H H 1 8.925 0.001 . 1 . . 549 . . 6 VAL H . 50745 3 26 . 3 . 1 6 6 VAL C C 13 173.738 . . 1 . . 554 . . 6 VAL C . 50745 3 27 . 3 . 1 6 6 VAL CA C 13 61.544 0.038 . 1 . . 552 . . 6 VAL CA . 50745 3 28 . 3 . 1 6 6 VAL CB C 13 32.767 . . 1 . . 551 . . 6 VAL CB . 50745 3 29 . 3 . 1 6 6 VAL N N 15 128.857 0.031 . 1 . . 550 . . 6 VAL N . 50745 3 30 . 3 . 1 30 30 LYS HA H 1 3.789 . . 1 . . 1086 . . 30 LYS HA . 50745 3 31 . 3 . 1 30 30 LYS HB2 H 1 0.940 . . 2 . . 1082 . . 30 LYS HB2 . 50745 3 32 . 3 . 1 30 30 LYS HB3 H 1 1.150 . . 2 . . 1083 . . 30 LYS HB3 . 50745 3 33 . 3 . 1 31 31 PHE H H 1 7.694 0.001 . 1 . . 592 . . 31 PHE H . 50745 3 34 . 3 . 1 31 31 PHE HA H 1 4.984 . . 1 . . 1087 . . 31 PHE HA . 50745 3 35 . 3 . 1 31 31 PHE HB2 H 1 2.853 . . 1 . . 1084 . . 31 PHE HB2 . 50745 3 36 . 3 . 1 31 31 PHE HB3 H 1 2.853 . . 1 . . 1085 . . 31 PHE HB3 . 50745 3 37 . 3 . 1 31 31 PHE C C 13 173.212 . . 1 . . 590 . . 31 PHE C . 50745 3 38 . 3 . 1 31 31 PHE N N 15 115.819 0.015 . 1 . . 591 . . 31 PHE N . 50745 3 39 . 3 . 1 32 32 PRO C C 13 178.293 0.029 . 1 . . 522 . . 32 PRO C . 50745 3 40 . 3 . 1 32 32 PRO CA C 13 64.976 0.083 . 1 . . 525 . . 32 PRO CA . 50745 3 41 . 3 . 1 32 32 PRO CB C 13 32.054 0.057 . 1 . . 527 . . 32 PRO CB . 50745 3 42 . 3 . 1 33 33 ASN H H 1 8.799 0.003 . 1 . . 521 . . 33 ASN H . 50745 3 43 . 3 . 1 33 33 ASN HA H 1 4.867 . . 1 . . 1093 . . 33 ASN HA . 50745 3 44 . 3 . 1 33 33 ASN HB2 H 1 2.784 . . 2 . . 1096 . . 33 ASN HB2 . 50745 3 45 . 3 . 1 33 33 ASN HB3 H 1 3.018 . . 2 . . 1097 . . 33 ASN HB3 . 50745 3 46 . 3 . 1 33 33 ASN C C 13 174.361 0.018 . 1 . . 513 . . 33 ASN C . 50745 3 47 . 3 . 1 33 33 ASN CA C 13 53.163 0.083 . 1 . . 515 . . 33 ASN CA . 50745 3 48 . 3 . 1 33 33 ASN CB C 13 38.938 0.025 . 1 . . 512 . . 33 ASN CB . 50745 3 49 . 3 . 1 33 33 ASN N N 15 115.539 0.026 . 1 . . 520 . . 33 ASN N . 50745 3 50 . 3 . 1 34 34 ALA H H 1 7.329 0.002 . 1 . . 388 . . 34 ALA H . 50745 3 51 . 3 . 1 34 34 ALA HA H 1 4.496 0.004 . 1 . . 1092 . . 34 ALA HA . 50745 3 52 . 3 . 1 34 34 ALA HB1 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB1 . 50745 3 53 . 3 . 1 34 34 ALA HB2 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB2 . 50745 3 54 . 3 . 1 34 34 ALA HB3 H 1 1.430 0.005 . 1 . . 1111 . . 34 ALA HB3 . 50745 3 55 . 3 . 1 34 34 ALA C C 13 177.078 0.032 . 1 . . 503 . . 34 ALA C . 50745 3 56 . 3 . 1 34 34 ALA CA C 13 51.342 0.072 . 1 . . 505 . . 34 ALA CA . 50745 3 57 . 3 . 1 34 34 ALA CB C 13 22.351 0.056 . 1 . . 504 . . 34 ALA CB . 50745 3 58 . 3 . 1 34 34 ALA N N 15 122.325 0.002 . 1 . . 387 . . 34 ALA N . 50745 3 59 . 3 . 1 35 35 ASP H H 1 8.671 0.001 . 1 . . 136 . . 35 ASP H . 50745 3 60 . 3 . 1 35 35 ASP HA H 1 4.723 0.001 . 1 . . 1091 . . 35 ASP HA . 50745 3 61 . 3 . 1 35 35 ASP HB2 H 1 2.875 0.014 . 2 . . 1054 . . 35 ASP HB2 . 50745 3 62 . 3 . 1 35 35 ASP HB3 H 1 2.469 0.007 . 2 . . 1098 . . 35 ASP HB3 . 50745 3 63 . 3 . 1 35 35 ASP C C 13 173.589 0.017 . 1 . . 496 . . 35 ASP C . 50745 3 64 . 3 . 1 35 35 ASP CA C 13 53.580 0.037 . 1 . . 495 . . 35 ASP CA . 50745 3 65 . 3 . 1 35 35 ASP CB C 13 39.458 0.075 . 1 . . 261 . . 35 ASP CB . 50745 3 66 . 3 . 1 35 35 ASP N N 15 123.061 0.035 . 1 . . 137 . . 35 ASP N . 50745 3 67 . 3 . 1 36 36 ILE H H 1 7.458 0.003 . 1 . . 50 . . 36 ILE H . 50745 3 68 . 3 . 1 36 36 ILE HA H 1 4.553 0.011 . 1 . . 1090 . . 36 ILE HA . 50745 3 69 . 3 . 1 36 36 ILE HB H 1 1.407 0.001 . 1 . . 1101 . . 36 ILE HB . 50745 3 70 . 3 . 1 36 36 ILE C C 13 175.051 0.003 . 1 . . 410 . . 36 ILE C . 50745 3 71 . 3 . 1 36 36 ILE CA C 13 59.367 0.069 . 1 . . 409 . . 36 ILE CA . 50745 3 72 . 3 . 1 36 36 ILE CB C 13 40.382 0.068 . 1 . . 497 . . 36 ILE CB . 50745 3 73 . 3 . 1 36 36 ILE N N 15 124.285 0.02 . 1 . . 51 . . 36 ILE N . 50745 3 74 . 3 . 1 37 37 LYS H H 1 8.998 0.003 . 1 . . 72 . . 37 LYS H . 50745 3 75 . 3 . 1 37 37 LYS HA H 1 4.681 0.007 . 1 . . 1089 . . 37 LYS HA . 50745 3 76 . 3 . 1 37 37 LYS HB2 H 1 1.700 0.012 . 2 . . 1099 . . 37 LYS HB2 . 50745 3 77 . 3 . 1 37 37 LYS HB3 H 1 1.700 0.012 . 2 . . 1100 . . 37 LYS HB3 . 50745 3 78 . 3 . 1 37 37 LYS C C 13 174.779 0.052 . 1 . . 489 . . 37 LYS C . 50745 3 79 . 3 . 1 37 37 LYS CA C 13 54.267 0.086 . 1 . . 488 . . 37 LYS CA . 50745 3 80 . 3 . 1 37 37 LYS CB C 13 34.074 0.039 . 1 . . 487 . . 37 LYS CB . 50745 3 81 . 3 . 1 37 37 LYS N N 15 127.972 0.04 . 1 . . 73 . . 37 LYS N . 50745 3 82 . 3 . 1 38 38 PHE H H 1 8.975 0.003 . 1 . . 44 . . 38 PHE H . 50745 3 83 . 3 . 1 38 38 PHE HA H 1 5.642 . . 1 . . 1088 . . 38 PHE HA . 50745 3 84 . 3 . 1 38 38 PHE HB2 H 1 3.545 . . 2 . . 1094 . . 38 PHE HB2 . 50745 3 85 . 3 . 1 38 38 PHE HB3 H 1 2.952 . . 2 . . 1095 . . 38 PHE HB3 . 50745 3 86 . 3 . 1 38 38 PHE C C 13 176.464 . . 1 . . 484 . . 38 PHE C . 50745 3 87 . 3 . 1 38 38 PHE CA C 13 57.820 . . 1 . . 491 . . 38 PHE CA . 50745 3 88 . 3 . 1 38 38 PHE CB C 13 41.414 . . 1 . . 485 . . 38 PHE CB . 50745 3 89 . 3 . 1 38 38 PHE N N 15 123.819 0.019 . 1 . . 45 . . 38 PHE N . 50745 3 90 . 3 . 1 53 53 GLU C C 13 176.257 0.02 . 1 . . 541 . . 53 GLU C . 50745 3 91 . 3 . 1 54 54 VAL H H 1 8.794 0.001 . 1 . . 539 . . 54 VAL H . 50745 3 92 . 3 . 1 54 54 VAL HA H 1 4.768 0.014 . 1 . . 912 . . 54 VAL HA . 50745 3 93 . 3 . 1 54 54 VAL HB H 1 1.971 . . 1 . . 1103 . . 54 VAL HB . 50745 3 94 . 3 . 1 54 54 VAL C C 13 176.276 0.028 . 1 . . 534 . . 54 VAL C . 50745 3 95 . 3 . 1 54 54 VAL CA C 13 60.984 0.003 . 1 . . 537 . . 54 VAL CA . 50745 3 96 . 3 . 1 54 54 VAL CB C 13 33.727 0.015 . 1 . . 281 . . 54 VAL CB . 50745 3 97 . 3 . 1 54 54 VAL N N 15 120.867 0.004 . 1 . . 540 . . 54 VAL N . 50745 3 98 . 3 . 1 55 55 ASN H H 1 10.077 0.003 . 1 . . 48 . . 55 ASN H . 50745 3 99 . 3 . 1 55 55 ASN HA H 1 4.526 0.01 . 1 . . 1102 . . 55 ASN HA . 50745 3 100 . 3 . 1 55 55 ASN HB2 H 1 2.830 0.008 . 2 . . 920 . . 55 ASN HB2 . 50745 3 101 . 3 . 1 55 55 ASN HB3 H 1 3.261 . . 2 . . 921 . . 55 ASN HB3 . 50745 3 102 . 3 . 1 55 55 ASN HD21 H 1 7.962 0.0 . 1 . . 66 . . 55 ASN HD21 . 50745 3 103 . 3 . 1 55 55 ASN HD22 H 1 6.881 0.0 . 1 . . 191 . . 55 ASN HD22 . 50745 3 104 . 3 . 1 55 55 ASN C C 13 175.731 0.012 . 1 . . 445 . . 55 ASN C . 50745 3 105 . 3 . 1 55 55 ASN CA C 13 53.896 0.034 . 1 . . 447 . . 55 ASN CA . 50745 3 106 . 3 . 1 55 55 ASN CB C 13 36.806 0.036 . 1 . . 280 . . 55 ASN CB . 50745 3 107 . 3 . 1 55 55 ASN N N 15 130.404 0.035 . 1 . . 49 . . 55 ASN N . 50745 3 108 . 3 . 1 55 55 ASN ND2 N 15 111.239 0.014 . 1 . . 67 . . 55 ASN ND2 . 50745 3 109 . 3 . 1 56 56 GLY H H 1 9.131 0.003 . 1 . . 192 . . 56 GLY H . 50745 3 110 . 3 . 1 56 56 GLY HA2 H 1 4.086 0.007 . 2 . . 918 . . 56 GLY HA2 . 50745 3 111 . 3 . 1 56 56 GLY HA3 H 1 3.687 0.007 . 2 . . 919 . . 56 GLY HA3 . 50745 3 112 . 3 . 1 56 56 GLY C C 13 172.978 . . 1 . . 293 . . 56 GLY C . 50745 3 113 . 3 . 1 56 56 GLY CA C 13 45.471 0.007 . 1 . . 292 . . 56 GLY CA . 50745 3 114 . 3 . 1 56 56 GLY N N 15 103.561 0.036 . 1 . . 193 . . 56 GLY N . 50745 3 115 . 3 . 1 83 83 GLY HA2 H 1 4.139 0.001 . 2 . . 1106 . . 83 GLY HA2 . 50745 3 116 . 3 . 1 83 83 GLY HA3 H 1 3.615 . . 2 . . 1107 . . 83 GLY HA3 . 50745 3 117 . 3 . 1 83 83 GLY C C 13 176.979 0.029 . 1 . . 583 . . 83 GLY C . 50745 3 118 . 3 . 1 83 83 GLY CA C 13 47.350 0.076 . 1 . . 582 . . 83 GLY CA . 50745 3 119 . 3 . 1 84 84 GLU H H 1 8.034 0.002 . 1 . . 141 . . 84 GLU H . 50745 3 120 . 3 . 1 84 84 GLU HA H 1 4.070 . . 1 . . 972 . . 84 GLU HA . 50745 3 121 . 3 . 1 84 84 GLU HB2 H 1 2.179 0.017 . 1 . . 973 . . 84 GLU HB2 . 50745 3 122 . 3 . 1 84 84 GLU HB3 H 1 2.179 0.017 . 1 . . 974 . . 84 GLU HB3 . 50745 3 123 . 3 . 1 84 84 GLU C C 13 178.760 0.046 . 1 . . 463 . . 84 GLU C . 50745 3 124 . 3 . 1 84 84 GLU CA C 13 59.138 0.025 . 1 . . 464 . . 84 GLU CA . 50745 3 125 . 3 . 1 84 84 GLU CB C 13 30.146 0.094 . 1 . . 584 . . 84 GLU CB . 50745 3 126 . 3 . 1 84 84 GLU N N 15 121.323 0.032 . 1 . . 142 . . 84 GLU N . 50745 3 127 . 3 . 1 85 85 ALA H H 1 7.665 0.002 . 1 . . 84 . . 85 ALA H . 50745 3 128 . 3 . 1 85 85 ALA HA H 1 4.126 0.008 . 1 . . 966 . . 85 ALA HA . 50745 3 129 . 3 . 1 85 85 ALA HB1 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB1 . 50745 3 130 . 3 . 1 85 85 ALA HB2 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB2 . 50745 3 131 . 3 . 1 85 85 ALA HB3 H 1 1.493 0.008 . 1 . . 967 . . 85 ALA HB3 . 50745 3 132 . 3 . 1 85 85 ALA C C 13 180.313 0.029 . 1 . . 452 . . 85 ALA C . 50745 3 133 . 3 . 1 85 85 ALA CA C 13 54.934 0.014 . 1 . . 433 . . 85 ALA CA . 50745 3 134 . 3 . 1 85 85 ALA CB C 13 18.596 0.079 . 1 . . 422 . . 85 ALA CB . 50745 3 135 . 3 . 1 85 85 ALA N N 15 122.243 0.033 . 1 . . 85 . . 85 ALA N . 50745 3 136 . 3 . 1 86 86 LEU H H 1 8.410 0.002 . 1 . . 421 . . 86 LEU H . 50745 3 137 . 3 . 1 86 86 LEU HA H 1 4.089 0.001 . 1 . . 962 . . 86 LEU HA . 50745 3 138 . 3 . 1 86 86 LEU HB2 H 1 1.406 . . 2 . . 963 . . 86 LEU HB2 . 50745 3 139 . 3 . 1 86 86 LEU HB3 H 1 1.807 . . 2 . . 964 . . 86 LEU HB3 . 50745 3 140 . 3 . 1 86 86 LEU C C 13 178.274 0.025 . 1 . . 423 . . 86 LEU C . 50745 3 141 . 3 . 1 86 86 LEU CA C 13 57.205 0.017 . 1 . . 462 . . 86 LEU CA . 50745 3 142 . 3 . 1 86 86 LEU CB C 13 42.389 0.078 . 1 . . 238 . . 86 LEU CB . 50745 3 143 . 3 . 1 86 86 LEU N N 15 119.002 0.019 . 1 . . 420 . . 86 LEU N . 50745 3 144 . 3 . 1 87 87 ALA H H 1 7.394 0.003 . 1 . . 189 . . 87 ALA H . 50745 3 145 . 3 . 1 87 87 ALA HA H 1 4.285 0.009 . 1 . . 1105 . . 87 ALA HA . 50745 3 146 . 3 . 1 87 87 ALA HB1 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB1 . 50745 3 147 . 3 . 1 87 87 ALA HB2 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB2 . 50745 3 148 . 3 . 1 87 87 ALA HB3 H 1 1.492 0.007 . 1 . . 961 . . 87 ALA HB3 . 50745 3 149 . 3 . 1 87 87 ALA C C 13 177.795 0.016 . 1 . . 455 . . 87 ALA C . 50745 3 150 . 3 . 1 87 87 ALA CA C 13 52.884 0.047 . 1 . . 453 . . 87 ALA CA . 50745 3 151 . 3 . 1 87 87 ALA CB C 13 19.451 0.083 . 1 . . 230 . . 87 ALA CB . 50745 3 152 . 3 . 1 87 87 ALA N N 15 119.559 0.032 . 1 . . 190 . . 87 ALA N . 50745 3 153 . 3 . 1 88 88 LYS H H 1 7.225 0.003 . 1 . . 98 . . 88 LYS H . 50745 3 154 . 3 . 1 88 88 LYS HA H 1 4.010 0.024 . 1 . . 1104 . . 88 LYS HA . 50745 3 155 . 3 . 1 88 88 LYS HB2 H 1 1.830 0.022 . 1 . . 1108 . . 88 LYS HB2 . 50745 3 156 . 3 . 1 88 88 LYS HB3 H 1 1.830 0.022 . 1 . . 1109 . . 88 LYS HB3 . 50745 3 157 . 3 . 1 88 88 LYS C C 13 181.793 . . 1 . . 454 . . 88 LYS C . 50745 3 158 . 3 . 1 88 88 LYS CA C 13 59.440 0.041 . 1 . . 645 . . 88 LYS CA . 50745 3 159 . 3 . 1 88 88 LYS CB C 13 33.450 . . 1 . . 225 . . 88 LYS CB . 50745 3 160 . 3 . 1 88 88 LYS N N 15 123.662 0.033 . 1 . . 99 . . 88 LYS N . 50745 3 stop_ save_