################################### # 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 51486 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SAM1-SASH1 LIST' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51486 1 2 '3D HNCACB' . . . 51486 1 3 '3D HN(CA)CO' . . . 51486 1 4 '3D HNCO' . . . 51486 1 5 '3D HN(CO)CACB' . . . 51486 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 . . 51486 1 2 $software_2 . . 51486 1 3 $software_3 . . 51486 1 4 $software_4 . . 51486 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 174.952 0.000 . 1 . . . . . 628 S C . 51486 1 2 . 1 . 1 1 1 SER CA C 13 59.415 0.000 . 1 . . . . . 628 S CA . 51486 1 3 . 1 . 1 1 1 SER CB C 13 63.368 0.000 . 1 . . . . . 628 S CB . 51486 1 4 . 1 . 1 1 1 SER N N 15 117.433 0.046 . 1 . . . . . 628 S N . 51486 1 5 . 1 . 1 2 2 LYS C C 13 176.998 0.000 . 1 . . . . . 629 K C . 51486 1 6 . 1 . 1 2 2 LYS CA C 13 56.687 0.036 . 1 . . . . . 629 K CA . 51486 1 7 . 1 . 1 2 2 LYS CB C 13 32.963 0.015 . 1 . . . . . 629 K CB . 51486 1 8 . 1 . 1 3 3 GLY H H 1 8.605 0.013 . 1 . . . . . 630 G HN . 51486 1 9 . 1 . 1 3 3 GLY C C 13 173.639 0.020 . 1 . . . . . 630 G C . 51486 1 10 . 1 . 1 3 3 GLY CA C 13 44.910 0.066 . 1 . . . . . 630 G CA . 51486 1 11 . 1 . 1 3 3 GLY N N 15 110.621 0.046 . 1 . . . . . 630 G N . 51486 1 12 . 1 . 1 4 4 ARG H H 1 8.302 0.019 . 1 . . . . . 631 R HN . 51486 1 13 . 1 . 1 4 4 ARG C C 13 174.054 0.000 . 1 . . . . . 631 R C . 51486 1 14 . 1 . 1 4 4 ARG CA C 13 53.791 0.000 . 1 . . . . . 631 R CA . 51486 1 15 . 1 . 1 4 4 ARG CB C 13 30.198 0.000 . 1 . . . . . 631 R CB . 51486 1 16 . 1 . 1 4 4 ARG N N 15 121.997 0.049 . 1 . . . . . 631 R N . 51486 1 17 . 1 . 1 5 5 PRO C C 13 173.330 0.000 . 1 . . . . . 632 P C . 51486 1 18 . 1 . 1 5 5 PRO CA C 13 63.069 0.000 . 1 . . . . . 632 P CA . 51486 1 19 . 1 . 1 5 5 PRO CB C 13 32.202 0.000 . 1 . . . . . 632 P CB . 51486 1 20 . 1 . 1 6 6 PRO C C 13 176.667 0.000 . 1 . . . . . 633 P C . 51486 1 21 . 1 . 1 6 6 PRO CA C 13 62.722 0.000 . 1 . . . . . 633 P CA . 51486 1 22 . 1 . 1 6 6 PRO CB C 13 32.116 0.000 . 1 . . . . . 633 P CB . 51486 1 23 . 1 . 1 7 7 GLN H H 1 8.570 0.030 . 1 . . . . . 634 Q HN . 51486 1 24 . 1 . 1 7 7 GLN C C 13 174.040 0.000 . 1 . . . . . 634 Q C . 51486 1 25 . 1 . 1 7 7 GLN CA C 13 53.452 0.000 . 1 . . . . . 634 Q CA . 51486 1 26 . 1 . 1 7 7 GLN CB C 13 29.148 0.000 . 1 . . . . . 634 Q CB . 51486 1 27 . 1 . 1 7 7 GLN N N 15 122.037 0.151 . 1 . . . . . 634 Q N . 51486 1 28 . 1 . 1 8 8 PRO C C 13 176.825 0.000 . 1 . . . . . 635 P C . 51486 1 29 . 1 . 1 8 8 PRO CA C 13 63.010 0.000 . 1 . . . . . 635 P CA . 51486 1 30 . 1 . 1 8 8 PRO CB C 13 32.125 0.000 . 1 . . . . . 635 P CB . 51486 1 31 . 1 . 1 9 9 LYS H H 1 8.631 0.011 . 1 . . . . . 636 K HN . 51486 1 32 . 1 . 1 9 9 LYS C C 13 176.734 0.002 . 1 . . . . . 636 K C . 51486 1 33 . 1 . 1 9 9 LYS CA C 13 56.459 0.006 . 1 . . . . . 636 K CA . 51486 1 34 . 1 . 1 9 9 LYS CB C 13 33.122 0.002 . 1 . . . . . 636 K CB . 51486 1 35 . 1 . 1 9 9 LYS N N 15 122.364 0.042 . 1 . . . . . 636 K N . 51486 1 36 . 1 . 1 10 10 SER H H 1 8.549 0.010 . 1 . . . . . 637 S HN . 51486 1 37 . 1 . 1 10 10 SER C C 13 174.922 0.007 . 1 . . . . . 637 S C . 51486 1 38 . 1 . 1 10 10 SER CA C 13 58.220 0.083 . 1 . . . . . 637 S CA . 51486 1 39 . 1 . 1 10 10 SER CB C 13 63.875 0.032 . 1 . . . . . 637 S CB . 51486 1 40 . 1 . 1 10 10 SER N N 15 117.617 0.083 . 1 . . . . . 637 S N . 51486 1 41 . 1 . 1 11 11 VAL H H 1 8.338 0.010 . 1 . . . . . 638 V HN . 51486 1 42 . 1 . 1 11 11 VAL C C 13 176.726 0.007 . 1 . . . . . 638 V C . 51486 1 43 . 1 . 1 11 11 VAL CA C 13 63.049 0.005 . 1 . . . . . 638 V CA . 51486 1 44 . 1 . 1 11 11 VAL CB C 13 32.397 0.000 . 1 . . . . . 638 V CB . 51486 1 45 . 1 . 1 11 11 VAL N N 15 121.758 0.053 . 1 . . . . . 638 V N . 51486 1 46 . 1 . 1 13 13 ASP H H 1 8.359 0.010 . 1 . . . . . 640 D HN . 51486 1 47 . 1 . 1 13 13 ASP C C 13 176.728 0.010 . 1 . . . . . 640 D C . 51486 1 48 . 1 . 1 13 13 ASP CA C 13 54.602 0.010 . 1 . . . . . 640 D CA . 51486 1 49 . 1 . 1 13 13 ASP CB C 13 41.126 0.004 . 1 . . . . . 640 D CB . 51486 1 50 . 1 . 1 13 13 ASP N N 15 121.391 0.150 . 1 . . . . . 640 D N . 51486 1 51 . 1 . 1 14 14 LEU H H 1 8.162 0.014 . 1 . . . . . 641 L HN . 51486 1 52 . 1 . 1 14 14 LEU C C 13 177.974 0.013 . 1 . . . . . 641 L C . 51486 1 53 . 1 . 1 14 14 LEU CA C 13 55.653 0.000 . 1 . . . . . 641 L CA . 51486 1 54 . 1 . 1 14 14 LEU CB C 13 41.970 0.038 . 1 . . . . . 641 L CB . 51486 1 55 . 1 . 1 14 14 LEU N N 15 122.367 0.046 . 1 . . . . . 641 L N . 51486 1 56 . 1 . 1 16 16 ASP H H 1 8.205 0.028 . 1 . . . . . 643 D HN . 51486 1 57 . 1 . 1 16 16 ASP C C 13 176.472 0.000 . 1 . . . . . 643 D C . 51486 1 58 . 1 . 1 16 16 ASP CA C 13 54.661 0.001 . 1 . . . . . 643 D CA . 51486 1 59 . 1 . 1 16 16 ASP CB C 13 40.830 0.036 . 1 . . . . . 643 D CB . 51486 1 60 . 1 . 1 16 16 ASP N N 15 120.183 0.080 . 1 . . . . . 643 D N . 51486 1 61 . 1 . 1 17 17 ARG H H 1 8.119 0.022 . 1 . . . . . 644 R HN . 51486 1 62 . 1 . 1 17 17 ARG C C 13 176.799 0.003 . 1 . . . . . 644 R C . 51486 1 63 . 1 . 1 17 17 ARG CA C 13 56.343 0.008 . 1 . . . . . 644 R CA . 51486 1 64 . 1 . 1 17 17 ARG CB C 13 30.503 0.025 . 1 . . . . . 644 R CB . 51486 1 65 . 1 . 1 17 17 ARG N N 15 120.593 0.095 . 1 . . . . . 644 R N . 51486 1 66 . 1 . 1 19 19 ASN H H 1 8.476 0.024 . 1 . . . . . 646 N HN . 51486 1 67 . 1 . 1 19 19 ASN C C 13 175.363 0.000 . 1 . . . . . 646 N C . 51486 1 68 . 1 . 1 19 19 ASN CA C 13 53.119 0.025 . 1 . . . . . 646 N CA . 51486 1 69 . 1 . 1 19 19 ASN CB C 13 38.702 0.036 . 1 . . . . . 646 N CB . 51486 1 70 . 1 . 1 19 19 ASN N N 15 121.798 0.068 . 1 . . . . . 646 N N . 51486 1 71 . 1 . 1 20 20 LEU H H 1 8.221 0.011 . 1 . . . . . 647 L HN . 51486 1 72 . 1 . 1 20 20 LEU C C 13 177.298 0.005 . 1 . . . . . 647 L C . 51486 1 73 . 1 . 1 20 20 LEU CA C 13 55.232 0.015 . 1 . . . . . 647 L CA . 51486 1 74 . 1 . 1 20 20 LEU CB C 13 42.296 0.000 . 1 . . . . . 647 L CB . 51486 1 75 . 1 . 1 20 20 LEU N N 15 123.026 0.064 . 1 . . . . . 647 L N . 51486 1 76 . 1 . 1 21 21 LYS H H 1 8.290 0.014 . 1 . . . . . 648 K HN . 51486 1 77 . 1 . 1 21 21 LYS C C 13 176.452 0.005 . 1 . . . . . 648 K C . 51486 1 78 . 1 . 1 21 21 LYS CA C 13 56.157 0.075 . 1 . . . . . 648 K CA . 51486 1 79 . 1 . 1 21 21 LYS CB C 13 32.935 0.011 . 1 . . . . . 648 K CB . 51486 1 80 . 1 . 1 21 21 LYS N N 15 121.885 0.029 . 1 . . . . . 648 K N . 51486 1 81 . 1 . 1 22 22 GLU H H 1 8.421 0.020 . 1 . . . . . 649 E HN . 51486 1 82 . 1 . 1 22 22 GLU C C 13 175.531 0.010 . 1 . . . . . 649 E C . 51486 1 83 . 1 . 1 22 22 GLU CA C 13 56.676 0.000 . 1 . . . . . 649 E CA . 51486 1 84 . 1 . 1 22 22 GLU CB C 13 30.447 0.000 . 1 . . . . . 649 E CB . 51486 1 85 . 1 . 1 22 22 GLU N N 15 122.462 0.048 . 1 . . . . . 649 E N . 51486 1 86 . 1 . 1 23 23 HIS H H 1 8.080 0.017 . 1 . . . . . 650 H HN . 51486 1 87 . 1 . 1 23 23 HIS C C 13 179.011 0.000 . 1 . . . . . 650 H C . 51486 1 88 . 1 . 1 23 23 HIS CA C 13 57.018 0.000 . 1 . . . . . 650 H CA . 51486 1 89 . 1 . 1 23 23 HIS CB C 13 30.537 0.000 . 1 . . . . . 650 H CB . 51486 1 90 . 1 . 1 23 23 HIS N N 15 123.860 0.088 . 1 . . . . . 650 H N . 51486 1 91 . 1 . 1 25 25 PRO C C 13 176.665 0.000 . 1 . . . . . 652 P C . 51486 1 92 . 1 . 1 25 25 PRO CA C 13 63.033 0.000 . 1 . . . . . 652 P CA . 51486 1 93 . 1 . 1 25 25 PRO CB C 13 32.068 0.000 . 1 . . . . . 652 P CB . 51486 1 94 . 1 . 1 26 26 THR H H 1 8.228 0.012 . 1 . . . . . 653 T HN . 51486 1 95 . 1 . 1 26 26 THR C C 13 174.008 0.017 . 1 . . . . . 653 T C . 51486 1 96 . 1 . 1 26 26 THR CA C 13 61.917 0.008 . 1 . . . . . 653 T CA . 51486 1 97 . 1 . 1 26 26 THR CB C 13 69.862 0.008 . 1 . . . . . 653 T CB . 51486 1 98 . 1 . 1 26 26 THR N N 15 114.326 0.126 . 1 . . . . . 653 T N . 51486 1 99 . 1 . 1 29 29 PHE H H 1 8.270 0.010 . 1 . . . . . 656 F HN . 51486 1 100 . 1 . 1 29 29 PHE C C 13 175.489 0.004 . 1 . . . . . 656 F C . 51486 1 101 . 1 . 1 29 29 PHE CA C 13 57.836 0.004 . 1 . . . . . 656 F CA . 51486 1 102 . 1 . 1 29 29 PHE CB C 13 39.403 0.014 . 1 . . . . . 656 F CB . 51486 1 103 . 1 . 1 29 29 PHE N N 15 121.541 0.111 . 1 . . . . . 656 F N . 51486 1 104 . 1 . 1 30 30 ASN H H 1 8.547 0.018 . 1 . . . . . 657 N HN . 51486 1 105 . 1 . 1 30 30 ASN C C 13 175.304 0.001 . 1 . . . . . 657 N C . 51486 1 106 . 1 . 1 30 30 ASN CA C 13 52.983 0.020 . 1 . . . . . 657 N CA . 51486 1 107 . 1 . 1 30 30 ASN CB C 13 38.825 0.019 . 1 . . . . . 657 N CB . 51486 1 108 . 1 . 1 30 30 ASN N N 15 121.408 0.154 . 1 . . . . . 657 N N . 51486 1 109 . 1 . 1 31 31 GLY H H 1 7.763 0.013 . 1 . . . . . 658 G HN . 51486 1 110 . 1 . 1 31 31 GLY C C 13 173.817 0.006 . 1 . . . . . 658 G C . 51486 1 111 . 1 . 1 31 31 GLY CA C 13 45.305 0.038 . 1 . . . . . 658 G CA . 51486 1 112 . 1 . 1 31 31 GLY N N 15 108.524 0.042 . 1 . . . . . 658 G N . 51486 1 113 . 1 . 1 32 32 TYR H H 1 8.042 0.008 . 1 . . . . . 659 Y HN . 51486 1 114 . 1 . 1 32 32 TYR C C 13 175.683 0.002 . 1 . . . . . 659 Y C . 51486 1 115 . 1 . 1 32 32 TYR CA C 13 58.010 0.007 . 1 . . . . . 659 Y CA . 51486 1 116 . 1 . 1 32 32 TYR CB C 13 38.713 0.009 . 1 . . . . . 659 Y CB . 51486 1 117 . 1 . 1 32 32 TYR N N 15 119.696 0.044 . 1 . . . . . 659 Y N . 51486 1 118 . 1 . 1 33 33 GLU H H 1 8.441 0.029 . 1 . . . . . 660 E HN . 51486 1 119 . 1 . 1 33 33 GLU C C 13 176.046 0.010 . 1 . . . . . 660 E C . 51486 1 120 . 1 . 1 33 33 GLU CA C 13 56.601 0.021 . 1 . . . . . 660 E CA . 51486 1 121 . 1 . 1 33 33 GLU CB C 13 30.460 0.002 . 1 . . . . . 660 E CB . 51486 1 122 . 1 . 1 33 33 GLU N N 15 122.292 0.031 . 1 . . . . . 660 E N . 51486 1 123 . 1 . 1 34 34 ASP H H 1 8.519 0.024 . 1 . . . . . 661 D HN . 51486 1 124 . 1 . 1 34 34 ASP C C 13 176.323 0.004 . 1 . . . . . 661 D C . 51486 1 125 . 1 . 1 34 34 ASP CA C 13 54.260 0.031 . 1 . . . . . 661 D CA . 51486 1 126 . 1 . 1 34 34 ASP CB C 13 40.905 0.007 . 1 . . . . . 661 D CB . 51486 1 127 . 1 . 1 34 34 ASP N N 15 122.097 0.071 . 1 . . . . . 661 D N . 51486 1 128 . 1 . 1 35 35 LEU H H 1 8.192 0.022 . 1 . . . . . 662 L HN . 51486 1 129 . 1 . 1 35 35 LEU C C 13 177.617 0.001 . 1 . . . . . 662 L C . 51486 1 130 . 1 . 1 35 35 LEU CA C 13 55.475 0.011 . 1 . . . . . 662 L CA . 51486 1 131 . 1 . 1 35 35 LEU CB C 13 42.212 0.019 . 1 . . . . . 662 L CB . 51486 1 132 . 1 . 1 35 35 LEU N N 15 122.406 0.073 . 1 . . . . . 662 L N . 51486 1 133 . 1 . 1 36 36 ASP H H 1 8.423 0.014 . 1 . . . . . 663 D HN . 51486 1 134 . 1 . 1 36 36 ASP C C 13 176.844 0.010 . 1 . . . . . 663 D C . 51486 1 135 . 1 . 1 36 36 ASP CA C 13 54.657 0.007 . 1 . . . . . 663 D CA . 51486 1 136 . 1 . 1 36 36 ASP CB C 13 40.803 0.011 . 1 . . . . . 663 D CB . 51486 1 137 . 1 . 1 36 36 ASP N N 15 121.046 0.073 . 1 . . . . . 663 D N . 51486 1 138 . 1 . 1 37 37 THR H H 1 7.958 0.010 . 1 . . . . . 664 T HN . 51486 1 139 . 1 . 1 37 37 THR C C 13 174.697 0.006 . 1 . . . . . 664 T C . 51486 1 140 . 1 . 1 37 37 THR CA C 13 62.695 0.001 . 1 . . . . . 664 T CA . 51486 1 141 . 1 . 1 37 37 THR CB C 13 69.316 0.001 . 1 . . . . . 664 T CB . 51486 1 142 . 1 . 1 37 37 THR N N 15 114.233 0.055 . 1 . . . . . 664 T N . 51486 1 143 . 1 . 1 38 38 PHE H H 1 8.173 0.014 . 1 . . . . . 665 F HN . 51486 1 144 . 1 . 1 38 38 PHE C C 13 175.641 0.006 . 1 . . . . . 665 F C . 51486 1 145 . 1 . 1 38 38 PHE CA C 13 58.343 0.027 . 1 . . . . . 665 F CA . 51486 1 146 . 1 . 1 38 38 PHE CB C 13 39.210 0.013 . 1 . . . . . 665 F CB . 51486 1 147 . 1 . 1 38 38 PHE N N 15 122.321 0.095 . 1 . . . . . 665 F N . 51486 1 148 . 1 . 1 39 39 LYS H H 1 7.983 0.008 . 1 . . . . . 666 K HN . 51486 1 149 . 1 . 1 39 39 LYS C C 13 175.953 0.002 . 1 . . . . . 666 K C . 51486 1 150 . 1 . 1 39 39 LYS CA C 13 56.107 0.006 . 1 . . . . . 666 K CA . 51486 1 151 . 1 . 1 39 39 LYS CB C 13 33.273 0.041 . 1 . . . . . 666 K CB . 51486 1 152 . 1 . 1 39 39 LYS N N 15 123.340 0.088 . 1 . . . . . 666 K N . 51486 1 153 . 1 . 1 40 40 LEU H H 1 8.222 0.018 . 1 . . . . . 667 L HN . 51486 1 154 . 1 . 1 40 40 LEU C C 13 176.460 0.000 . 1 . . . . . 667 L C . 51486 1 155 . 1 . 1 40 40 LEU CA C 13 55.236 0.000 . 1 . . . . . 667 L CA . 51486 1 156 . 1 . 1 40 40 LEU CB C 13 42.201 0.000 . 1 . . . . . 667 L CB . 51486 1 157 . 1 . 1 40 40 LEU N N 15 123.599 0.092 . 1 . . . . . 667 L N . 51486 1 158 . 1 . 1 44 44 GLU H H 1 8.483 0.000 . 1 . . . . . 671 E HN . 51486 1 159 . 1 . 1 44 44 GLU C C 13 176.074 0.000 . 1 . . . . . 671 E C . 51486 1 160 . 1 . 1 44 44 GLU CA C 13 55.869 0.000 . 1 . . . . . 671 E CA . 51486 1 161 . 1 . 1 44 44 GLU CB C 13 28.985 0.000 . 1 . . . . . 671 E CB . 51486 1 162 . 1 . 1 45 45 ASP H H 1 8.247 0.016 . 1 . . . . . 672 D HN . 51486 1 163 . 1 . 1 45 45 ASP C C 13 175.080 0.001 . 1 . . . . . 672 D C . 51486 1 164 . 1 . 1 45 45 ASP CA C 13 53.229 0.021 . 1 . . . . . 672 D CA . 51486 1 165 . 1 . 1 45 45 ASP CB C 13 38.656 0.054 . 1 . . . . . 672 D CB . 51486 1 166 . 1 . 1 45 45 ASP N N 15 118.523 0.105 . 1 . . . . . 672 D N . 51486 1 167 . 1 . 1 46 46 LEU H H 1 8.241 0.017 . 1 . . . . . 673 L HN . 51486 1 168 . 1 . 1 46 46 LEU C C 13 177.603 0.016 . 1 . . . . . 673 L C . 51486 1 169 . 1 . 1 46 46 LEU CA C 13 55.479 0.004 . 1 . . . . . 673 L CA . 51486 1 170 . 1 . 1 46 46 LEU CB C 13 42.217 0.004 . 1 . . . . . 673 L CB . 51486 1 171 . 1 . 1 46 46 LEU N N 15 122.948 0.091 . 1 . . . . . 673 L N . 51486 1 172 . 1 . 1 47 47 ASP H H 1 8.443 0.008 . 1 . . . . . 674 D HN . 51486 1 173 . 1 . 1 47 47 ASP C C 13 176.795 0.000 . 1 . . . . . 674 D C . 51486 1 174 . 1 . 1 47 47 ASP CA C 13 54.758 0.000 . 1 . . . . . 674 D CA . 51486 1 175 . 1 . 1 47 47 ASP CB C 13 40.846 0.000 . 1 . . . . . 674 D CB . 51486 1 176 . 1 . 1 47 47 ASP N N 15 120.734 0.047 . 1 . . . . . 674 D N . 51486 1 177 . 1 . 1 48 48 GLU C C 13 177.060 0.000 . 1 . . . . . 675 E C . 51486 1 178 . 1 . 1 48 48 GLU CA C 13 57.087 0.000 . 1 . . . . . 675 E CA . 51486 1 179 . 1 . 1 48 48 GLU CB C 13 30.240 0.000 . 1 . . . . . 675 E CB . 51486 1 180 . 1 . 1 49 49 LEU H H 1 8.329 0.018 . 1 . . . . . 676 L HN . 51486 1 181 . 1 . 1 49 49 LEU C C 13 177.554 0.036 . 1 . . . . . 676 L C . 51486 1 182 . 1 . 1 49 49 LEU CA C 13 55.904 0.001 . 1 . . . . . 676 L CA . 51486 1 183 . 1 . 1 49 49 LEU CB C 13 41.971 0.001 . 1 . . . . . 676 L CB . 51486 1 184 . 1 . 1 49 49 LEU N N 15 123.108 0.061 . 1 . . . . . 676 L N . 51486 1 185 . 1 . 1 50 50 ASN H H 1 8.255 0.017 . 1 . . . . . 677 N HN . 51486 1 186 . 1 . 1 50 50 ASN C C 13 175.205 0.009 . 1 . . . . . 677 N C . 51486 1 187 . 1 . 1 50 50 ASN CA C 13 53.446 0.007 . 1 . . . . . 677 N CA . 51486 1 188 . 1 . 1 50 50 ASN CB C 13 38.628 0.000 . 1 . . . . . 677 N CB . 51486 1 189 . 1 . 1 50 50 ASN N N 15 118.804 0.274 . 1 . . . . . 677 N N . 51486 1 190 . 1 . 1 51 51 ILE H H 1 7.995 0.035 . 1 . . . . . 678 I HN . 51486 1 191 . 1 . 1 51 51 ILE C C 13 176.500 0.007 . 1 . . . . . 678 I C . 51486 1 192 . 1 . 1 51 51 ILE CA C 13 61.426 0.011 . 1 . . . . . 678 I CA . 51486 1 193 . 1 . 1 51 51 ILE CB C 13 38.414 0.018 . 1 . . . . . 678 I CB . 51486 1 194 . 1 . 1 51 51 ILE N N 15 120.387 0.068 . 1 . . . . . 678 I N . 51486 1 195 . 1 . 1 52 52 ARG H H 1 8.372 0.028 . 1 . . . . . 679 R HN . 51486 1 196 . 1 . 1 52 52 ARG C C 13 175.812 0.000 . 1 . . . . . 679 R C . 51486 1 197 . 1 . 1 52 52 ARG CA C 13 55.927 0.000 . 1 . . . . . 679 R CA . 51486 1 198 . 1 . 1 52 52 ARG CB C 13 30.754 0.000 . 1 . . . . . 679 R CB . 51486 1 199 . 1 . 1 52 52 ARG N N 15 124.469 0.117 . 1 . . . . . 679 R N . 51486 1 200 . 1 . 1 53 53 ASP H H 1 9.389 0.000 . 1 . . . . . 680 D HN . 51486 1 201 . 1 . 1 53 53 ASP N N 15 120.366 0.000 . 1 . . . . . 680 D N . 51486 1 202 . 1 . 1 54 54 PRO C C 13 177.385 0.000 . 1 . . . . . 681 P C . 51486 1 203 . 1 . 1 54 54 PRO CA C 13 63.837 0.000 . 1 . . . . . 681 P CA . 51486 1 204 . 1 . 1 54 54 PRO CB C 13 32.119 0.000 . 1 . . . . . 681 P CB . 51486 1 205 . 1 . 1 55 55 GLU H H 1 8.487 0.006 . 1 . . . . . 682 E HN . 51486 1 206 . 1 . 1 55 55 GLU C C 13 176.442 0.009 . 1 . . . . . 682 E C . 51486 1 207 . 1 . 1 55 55 GLU CA C 13 56.704 0.019 . 1 . . . . . 682 E CA . 51486 1 208 . 1 . 1 55 55 GLU CB C 13 29.742 0.033 . 1 . . . . . 682 E CB . 51486 1 209 . 1 . 1 55 55 GLU N N 15 118.585 0.049 . 1 . . . . . 682 E N . 51486 1 210 . 1 . 1 56 56 HIS H H 1 8.150 0.039 . 1 . . . . . 683 H HN . 51486 1 211 . 1 . 1 56 56 HIS C C 13 174.693 0.008 . 1 . . . . . 683 H C . 51486 1 212 . 1 . 1 56 56 HIS CA C 13 55.742 0.011 . 1 . . . . . 683 H CA . 51486 1 213 . 1 . 1 56 56 HIS CB C 13 29.460 0.001 . 1 . . . . . 683 H CB . 51486 1 214 . 1 . 1 56 56 HIS N N 15 119.423 0.028 . 1 . . . . . 683 H N . 51486 1 215 . 1 . 1 57 57 ARG H H 1 8.279 0.010 . 1 . . . . . 684 R HN . 51486 1 216 . 1 . 1 57 57 ARG C C 13 175.865 0.002 . 1 . . . . . 684 R C . 51486 1 217 . 1 . 1 57 57 ARG CA C 13 55.927 0.033 . 1 . . . . . 684 R CA . 51486 1 218 . 1 . 1 57 57 ARG CB C 13 31.028 0.059 . 1 . . . . . 684 R CB . 51486 1 219 . 1 . 1 57 57 ARG N N 15 122.516 0.142 . 1 . . . . . 684 R N . 51486 1 220 . 1 . 1 58 58 ALA H H 1 8.462 0.022 . 1 . . . . . 685 A HN . 51486 1 221 . 1 . 1 58 58 ALA C C 13 178.478 0.004 . 1 . . . . . 685 A C . 51486 1 222 . 1 . 1 58 58 ALA CA C 13 53.192 0.029 . 1 . . . . . 685 A CA . 51486 1 223 . 1 . 1 58 58 ALA CB C 13 19.092 0.087 . 1 . . . . . 685 A CB . 51486 1 224 . 1 . 1 58 58 ALA N N 15 125.504 0.233 . 1 . . . . . 685 A N . 51486 1 225 . 1 . 1 59 59 VAL H H 1 8.113 0.011 . 1 . . . . . 686 V HN . 51486 1 226 . 1 . 1 59 59 VAL C C 13 176.887 0.004 . 1 . . . . . 686 V C . 51486 1 227 . 1 . 1 59 59 VAL CA C 13 63.296 0.012 . 1 . . . . . 686 V CA . 51486 1 228 . 1 . 1 59 59 VAL CB C 13 32.510 0.079 . 1 . . . . . 686 V CB . 51486 1 229 . 1 . 1 59 59 VAL N N 15 119.133 0.023 . 1 . . . . . 686 V N . 51486 1 230 . 1 . 1 60 60 LEU H H 1 8.342 0.010 . 1 . . . . . 687 L HN . 51486 1 231 . 1 . 1 60 60 LEU C C 13 177.612 0.001 . 1 . . . . . 687 L C . 51486 1 232 . 1 . 1 60 60 LEU CA C 13 55.376 0.005 . 1 . . . . . 687 L CA . 51486 1 233 . 1 . 1 60 60 LEU CB C 13 42.235 0.009 . 1 . . . . . 687 L CB . 51486 1 234 . 1 . 1 60 60 LEU N N 15 123.924 0.130 . 1 . . . . . 687 L N . 51486 1 235 . 1 . 1 61 61 LEU H H 1 8.104 0.009 . 1 . . . . . 688 L HN . 51486 1 236 . 1 . 1 61 61 LEU C C 13 177.382 0.003 . 1 . . . . . 688 L C . 51486 1 237 . 1 . 1 61 61 LEU CA C 13 55.093 0.001 . 1 . . . . . 688 L CA . 51486 1 238 . 1 . 1 61 61 LEU CB C 13 42.515 0.001 . 1 . . . . . 688 L CB . 51486 1 239 . 1 . 1 61 61 LEU N N 15 122.583 0.052 . 1 . . . . . 688 L N . 51486 1 240 . 1 . 1 62 62 THR H H 1 8.295 0.041 . 1 . . . . . 689 T HN . 51486 1 241 . 1 . 1 62 62 THR C C 13 174.155 0.000 . 1 . . . . . 689 T C . 51486 1 242 . 1 . 1 62 62 THR CA C 13 61.390 0.001 . 1 . . . . . 689 T CA . 51486 1 243 . 1 . 1 62 62 THR CB C 13 70.031 0.006 . 1 . . . . . 689 T CB . 51486 1 244 . 1 . 1 62 62 THR N N 15 114.985 0.126 . 1 . . . . . 689 T N . 51486 1 245 . 1 . 1 63 63 ALA H H 1 8.450 0.041 . 1 . . . . . 690 A HN . 51486 1 246 . 1 . 1 63 63 ALA C C 13 178.480 0.000 . 1 . . . . . 690 A C . 51486 1 247 . 1 . 1 63 63 ALA CA C 13 53.166 0.000 . 1 . . . . . 690 A CA . 51486 1 248 . 1 . 1 63 63 ALA CB C 13 19.007 0.000 . 1 . . . . . 690 A CB . 51486 1 249 . 1 . 1 63 63 ALA N N 15 125.887 0.021 . 1 . . . . . 690 A N . 51486 1 250 . 1 . 1 64 64 VAL CA C 13 63.028 0.000 . 1 . . . . . 691 V CA . 51486 1 251 . 1 . 1 64 64 VAL CB C 13 32.395 0.000 . 1 . . . . . 691 V CB . 51486 1 252 . 1 . 1 65 65 GLU H H 1 8.484 0.016 . 1 . . . . . 692 E HN . 51486 1 253 . 1 . 1 65 65 GLU C C 13 176.995 0.002 . 1 . . . . . 692 E C . 51486 1 254 . 1 . 1 65 65 GLU CA C 13 56.956 0.249 . 1 . . . . . 692 E CA . 51486 1 255 . 1 . 1 65 65 GLU CB C 13 30.083 0.139 . 1 . . . . . 692 E CB . 51486 1 256 . 1 . 1 65 65 GLU N N 15 123.079 0.115 . 1 . . . . . 692 E N . 51486 1 257 . 1 . 1 66 66 LEU H H 1 8.268 0.016 . 1 . . . . . 693 L HN . 51486 1 258 . 1 . 1 66 66 LEU C C 13 176.777 0.006 . 1 . . . . . 693 L C . 51486 1 259 . 1 . 1 66 66 LEU CA C 13 54.975 0.680 . 1 . . . . . 693 L CA . 51486 1 260 . 1 . 1 66 66 LEU CB C 13 41.411 0.553 . 1 . . . . . 693 L CB . 51486 1 261 . 1 . 1 66 66 LEU N N 15 121.066 0.055 . 1 . . . . . 693 L N . 51486 1 262 . 1 . 1 68 68 GLN H H 1 8.265 0.013 . 1 . . . . . 695 Q HN . 51486 1 263 . 1 . 1 68 68 GLN C C 13 175.990 0.007 . 1 . . . . . 695 Q C . 51486 1 264 . 1 . 1 68 68 GLN CA C 13 55.944 0.001 . 1 . . . . . 695 Q CA . 51486 1 265 . 1 . 1 68 68 GLN CB C 13 29.357 0.001 . 1 . . . . . 695 Q CB . 51486 1 266 . 1 . 1 68 68 GLN N N 15 120.796 0.040 . 1 . . . . . 695 Q N . 51486 1 267 . 1 . 1 69 69 GLU H H 1 8.369 0.017 . 1 . . . . . 696 E HN . 51486 1 268 . 1 . 1 69 69 GLU C C 13 176.256 0.001 . 1 . . . . . 696 E C . 51486 1 269 . 1 . 1 69 69 GLU CA C 13 56.644 0.020 . 1 . . . . . 696 E CA . 51486 1 270 . 1 . 1 69 69 GLU CB C 13 30.212 0.001 . 1 . . . . . 696 E CB . 51486 1 271 . 1 . 1 69 69 GLU N N 15 121.901 0.080 . 1 . . . . . 696 E N . 51486 1 272 . 1 . 1 70 70 TYR H H 1 8.269 0.019 . 1 . . . . . 697 Y HN . 51486 1 273 . 1 . 1 70 70 TYR C C 13 175.472 0.004 . 1 . . . . . 697 Y C . 51486 1 274 . 1 . 1 70 70 TYR CA C 13 58.113 0.003 . 1 . . . . . 697 Y CA . 51486 1 275 . 1 . 1 70 70 TYR CB C 13 38.964 0.005 . 1 . . . . . 697 Y CB . 51486 1 276 . 1 . 1 70 70 TYR N N 15 121.284 0.074 . 1 . . . . . 697 Y N . 51486 1 277 . 1 . 1 71 71 ASP H H 1 8.362 0.012 . 1 . . . . . 698 D HN . 51486 1 278 . 1 . 1 71 71 ASP C C 13 176.580 0.005 . 1 . . . . . 698 D C . 51486 1 279 . 1 . 1 71 71 ASP CA C 13 53.728 0.001 . 1 . . . . . 698 D CA . 51486 1 280 . 1 . 1 71 71 ASP CB C 13 41.414 0.000 . 1 . . . . . 698 D CB . 51486 1 281 . 1 . 1 71 71 ASP N N 15 123.211 0.051 . 1 . . . . . 698 D N . 51486 1 282 . 1 . 1 72 72 SER H H 1 8.462 0.020 . 1 . . . . . 699 S HN . 51486 1 283 . 1 . 1 72 72 SER C C 13 174.854 0.026 . 1 . . . . . 699 S C . 51486 1 284 . 1 . 1 72 72 SER CA C 13 59.334 0.005 . 1 . . . . . 699 S CA . 51486 1 285 . 1 . 1 72 72 SER CB C 13 63.312 0.001 . 1 . . . . . 699 S CB . 51486 1 286 . 1 . 1 72 72 SER N N 15 118.278 0.147 . 1 . . . . . 699 S N . 51486 1 287 . 1 . 1 73 73 ASN H H 1 8.496 0.032 . 1 . . . . . 700 N HN . 51486 1 288 . 1 . 1 73 73 ASN C C 13 175.651 0.003 . 1 . . . . . 700 N C . 51486 1 289 . 1 . 1 73 73 ASN CA C 13 53.663 0.020 . 1 . . . . . 700 N CA . 51486 1 290 . 1 . 1 73 73 ASN CB C 13 38.957 0.008 . 1 . . . . . 700 N CB . 51486 1 291 . 1 . 1 73 73 ASN N N 15 120.149 0.054 . 1 . . . . . 700 N N . 51486 1 292 . 1 . 1 74 74 SER H H 1 8.056 0.056 . 1 . . . . . 701 S HN . 51486 1 293 . 1 . 1 74 74 SER C C 13 174.627 0.011 . 1 . . . . . 701 S C . 51486 1 294 . 1 . 1 74 74 SER CA C 13 58.914 0.005 . 1 . . . . . 701 S CA . 51486 1 295 . 1 . 1 74 74 SER CB C 13 63.723 0.041 . 1 . . . . . 701 S CB . 51486 1 296 . 1 . 1 74 74 SER N N 15 115.814 0.088 . 1 . . . . . 701 S N . 51486 1 297 . 1 . 1 75 75 ASP H H 1 8.382 0.030 . 1 . . . . . 702 D HN . 51486 1 298 . 1 . 1 75 75 ASP C C 13 176.616 0.002 . 1 . . . . . 702 D C . 51486 1 299 . 1 . 1 75 75 ASP CA C 13 54.546 0.002 . 1 . . . . . 702 D CA . 51486 1 300 . 1 . 1 75 75 ASP CB C 13 40.873 0.001 . 1 . . . . . 702 D CB . 51486 1 301 . 1 . 1 75 75 ASP N N 15 122.340 0.095 . 1 . . . . . 702 D N . 51486 1 302 . 1 . 1 76 76 GLN H H 1 8.270 0.014 . 1 . . . . . 703 Q HN . 51486 1 303 . 1 . 1 76 76 GLN C C 13 176.086 0.000 . 1 . . . . . 703 Q C . 51486 1 304 . 1 . 1 76 76 GLN CA C 13 56.131 0.000 . 1 . . . . . 703 Q CA . 51486 1 305 . 1 . 1 76 76 GLN CB C 13 28.829 0.000 . 1 . . . . . 703 Q CB . 51486 1 306 . 1 . 1 76 76 GLN N N 15 119.657 0.038 . 1 . . . . . 703 Q N . 51486 1 stop_ save_