################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18927 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 CBCA(CO)NH' . . . 18927 1 2 '3D HNCACB' . . . 18927 1 3 '3D C(CO)NH' . . . 18927 1 4 '3D HN(CA)CO' . . . 18927 1 5 '3D HNCO' . . . 18927 1 6 '2D 1H-15N HSQC' . . . 18927 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 ASN C C 13 174.832 0.005 . 1 2 . . . 607 ASN C . 18927 1 2 . 1 1 2 2 ASN CA C 13 53.275 0.013 . 1 3 . . . 607 ASN CA . 18927 1 3 . 1 1 2 2 ASN CB C 13 38.851 0.064 . 1 3 . . . 607 ASN CB . 18927 1 4 . 1 1 3 3 ARG H H 1 8.567 0.002 . 1 12 . . . 608 ARG H . 18927 1 5 . 1 1 3 3 ARG C C 13 176.002 0 . 1 2 . . . 608 ARG C . 18927 1 6 . 1 1 3 3 ARG CA C 13 56.129 0.011 . 1 4 . . . 608 ARG CA . 18927 1 7 . 1 1 3 3 ARG CB C 13 30.857 0.019 . 1 4 . . . 608 ARG CB . 18927 1 8 . 1 1 3 3 ARG N N 15 122.749 0.01 . 1 12 . . . 608 ARG N . 18927 1 9 . 1 1 4 4 GLU H H 1 8.449 0.004 . 1 11 . . . 609 GLU H . 18927 1 10 . 1 1 4 4 GLU C C 13 176.263 0.01 . 1 2 . . . 609 GLU C . 18927 1 11 . 1 1 4 4 GLU CA C 13 56.503 0.057 . 1 4 . . . 609 GLU CA . 18927 1 12 . 1 1 4 4 GLU CB C 13 30.187 0.011 . 1 3 . . . 609 GLU CB . 18927 1 13 . 1 1 4 4 GLU N N 15 122.236 0.017 . 1 11 . . . 609 GLU N . 18927 1 14 . 1 1 5 5 ILE H H 1 8.2 0.002 . 1 10 . . . 610 ILE H . 18927 1 15 . 1 1 5 5 ILE C C 13 176.059 0.016 . 1 3 . . . 610 ILE C . 18927 1 16 . 1 1 5 5 ILE CA C 13 60.915 0.004 . 1 3 . . . 610 ILE CA . 18927 1 17 . 1 1 5 5 ILE CB C 13 38.677 0.004 . 1 3 . . . 610 ILE CB . 18927 1 18 . 1 1 5 5 ILE N N 15 122.519 0.026 . 1 10 . . . 610 ILE N . 18927 1 19 . 1 1 6 6 GLN H H 1 8.436 0.001 . 1 10 . . . 611 GLN H . 18927 1 20 . 1 1 6 6 GLN C C 13 173.358 0 . 1 1 . . . 611 GLN C . 18927 1 21 . 1 1 6 6 GLN CA C 13 53.356 0 . 1 1 . . . 611 GLN CA . 18927 1 22 . 1 1 6 6 GLN CB C 13 28.976 0 . 1 1 . . . 611 GLN CB . 18927 1 23 . 1 1 6 6 GLN N N 15 125.925 0.03 . 1 10 . . . 611 GLN N . 18927 1 24 . 1 1 8 8 PRO C C 13 176.438 0.013 . 1 2 . . . 613 PRO C . 18927 1 25 . 1 1 8 8 PRO CA C 13 62.972 0.005 . 1 3 . . . 613 PRO CA . 18927 1 26 . 1 1 8 8 PRO CB C 13 31.901 0.008 . 1 3 . . . 613 PRO CB . 18927 1 27 . 1 1 9 9 PHE H H 1 8.139 0.002 . 1 12 . . . 614 PHE H . 18927 1 28 . 1 1 9 9 PHE C C 13 175.063 0.006 . 1 3 . . . 614 PHE C . 18927 1 29 . 1 1 9 9 PHE CA C 13 57.552 0.016 . 1 3 . . . 614 PHE CA . 18927 1 30 . 1 1 9 9 PHE CB C 13 39.644 0.025 . 1 4 . . . 614 PHE CB . 18927 1 31 . 1 1 9 9 PHE N N 15 120.243 0.029 . 1 12 . . . 614 PHE N . 18927 1 32 . 1 1 10 10 LYS H H 1 8.034 0.003 . 1 11 . . . 615 LYS H . 18927 1 33 . 1 1 10 10 LYS C C 13 173.506 0 . 1 1 . . . 615 LYS C . 18927 1 34 . 1 1 10 10 LYS CA C 13 53.52 0 . 1 1 . . . 615 LYS CA . 18927 1 35 . 1 1 10 10 LYS CB C 13 33.101 0 . 1 1 . . . 615 LYS CB . 18927 1 36 . 1 1 10 10 LYS N N 15 125.543 0.033 . 1 11 . . . 615 LYS N . 18927 1 37 . 1 1 11 11 PRO C C 13 176.628 0 . 1 1 . . . 616 PRO C . 18927 1 38 . 1 1 11 11 PRO CA C 13 62.862 0.046 . 1 3 . . . 616 PRO CA . 18927 1 39 . 1 1 11 11 PRO CB C 13 32.237 0.004 . 1 2 . . . 616 PRO CB . 18927 1 40 . 1 1 12 12 LYS H H 1 8.441 0.003 . 1 10 . . . 617 LYS H . 18927 1 41 . 1 1 12 12 LYS C C 13 176.677 0.006 . 1 3 . . . 617 LYS C . 18927 1 42 . 1 1 12 12 LYS CA C 13 56.425 0.014 . 1 3 . . . 617 LYS CA . 18927 1 43 . 1 1 12 12 LYS CB C 13 33.027 0.013 . 1 3 . . . 617 LYS CB . 18927 1 44 . 1 1 12 12 LYS N N 15 122.033 0.017 . 1 10 . . . 617 LYS N . 18927 1 45 . 1 1 13 13 VAL H H 1 8.173 0.001 . 1 10 . . . 618 VAL H . 18927 1 46 . 1 1 13 13 VAL C C 13 175.997 0.006 . 1 3 . . . 618 VAL C . 18927 1 47 . 1 1 13 13 VAL CA C 13 61.962 0.041 . 1 4 . . . 618 VAL CA . 18927 1 48 . 1 1 13 13 VAL CB C 13 33.052 0.006 . 1 3 . . . 618 VAL CB . 18927 1 49 . 1 1 13 13 VAL N N 15 121.512 0.038 . 1 10 . . . 618 VAL N . 18927 1 50 . 1 1 14 14 SER H H 1 8.441 0.002 . 1 11 . . . 619 SER H . 18927 1 51 . 1 1 14 14 SER C C 13 174.861 0.006 . 1 3 . . . 619 SER C . 18927 1 52 . 1 1 14 14 SER CA C 13 58.287 0.034 . 1 4 . . . 619 SER CA . 18927 1 53 . 1 1 14 14 SER CB C 13 64.096 0.048 . 1 4 . . . 619 SER CB . 18927 1 54 . 1 1 14 14 SER N N 15 119.856 0.02 . 1 11 . . . 619 SER N . 18927 1 55 . 1 1 15 15 GLY H H 1 8.436 0.003 . 1 11 . . . 620 GLY H . 18927 1 56 . 1 1 15 15 GLY C C 13 174.095 0.014 . 1 3 . . . 620 GLY C . 18927 1 57 . 1 1 15 15 GLY CA C 13 45.257 0.011 . 1 4 . . . 620 GLY CA . 18927 1 58 . 1 1 15 15 GLY N N 15 111.029 0.016 . 1 11 . . . 620 GLY N . 18927 1 59 . 1 1 16 16 LYS H H 1 8.282 0.004 . 1 9 . . . 621 LYS H . 18927 1 60 . 1 1 16 16 LYS C C 13 177.251 0.008 . 1 3 . . . 621 LYS C . 18927 1 61 . 1 1 16 16 LYS CA C 13 56.487 0.016 . 1 4 . . . 621 LYS CA . 18927 1 62 . 1 1 16 16 LYS CB C 13 32.955 0.038 . 1 4 . . . 621 LYS CB . 18927 1 63 . 1 1 16 16 LYS N N 15 121.034 0.016 . 1 9 . . . 621 LYS N . 18927 1 64 . 1 1 17 17 GLY H H 1 8.529 0.004 . 1 11 . . . 622 GLY H . 18927 1 65 . 1 1 17 17 GLY C C 13 174.008 0.012 . 1 3 . . . 622 GLY C . 18927 1 66 . 1 1 17 17 GLY CA C 13 45.309 0.012 . 1 4 . . . 622 GLY CA . 18927 1 67 . 1 1 17 17 GLY N N 15 110.61 0.009 . 1 11 . . . 622 GLY N . 18927 1 68 . 1 1 18 18 ALA H H 1 8.164 0.004 . 1 9 . . . 623 ALA H . 18927 1 69 . 1 1 18 18 ALA C C 13 177.904 0.01 . 1 3 . . . 623 ALA C . 18927 1 70 . 1 1 18 18 ALA CA C 13 52.592 0.019 . 1 4 . . . 623 ALA CA . 18927 1 71 . 1 1 18 18 ALA CB C 13 19.277 0.053 . 1 4 . . . 623 ALA CB . 18927 1 72 . 1 1 18 18 ALA N N 15 123.79 0.004 . 1 9 . . . 623 ALA N . 18927 1 73 . 1 1 19 19 GLU H H 1 8.496 0.004 . 1 12 . . . 624 GLU H . 18927 1 74 . 1 1 19 19 GLU C C 13 176.154 0.018 . 1 3 . . . 624 GLU C . 18927 1 75 . 1 1 19 19 GLU CA C 13 56.868 0.008 . 1 3 . . . 624 GLU CA . 18927 1 76 . 1 1 19 19 GLU CB C 13 29.971 0.01 . 1 4 . . . 624 GLU CB . 18927 1 77 . 1 1 19 19 GLU N N 15 119.735 0.013 . 1 12 . . . 624 GLU N . 18927 1 78 . 1 1 20 20 ASN H H 1 8.267 0.004 . 1 11 . . . 625 ASN H . 18927 1 79 . 1 1 20 20 ASN C C 13 175.006 0.029 . 1 3 . . . 625 ASN C . 18927 1 80 . 1 1 20 20 ASN CA C 13 53.246 0.002 . 1 4 . . . 625 ASN CA . 18927 1 81 . 1 1 20 20 ASN CB C 13 38.961 0.033 . 1 4 . . . 625 ASN CB . 18927 1 82 . 1 1 20 20 ASN N N 15 118.862 0.009 . 1 11 . . . 625 ASN N . 18927 1 83 . 1 1 21 21 PHE H H 1 8.125 0.004 . 1 12 . . . 626 PHE H . 18927 1 84 . 1 1 21 21 PHE C C 13 175.6 0.015 . 1 3 . . . 626 PHE C . 18927 1 85 . 1 1 21 21 PHE CA C 13 58.085 0.014 . 1 3 . . . 626 PHE CA . 18927 1 86 . 1 1 21 21 PHE CB C 13 39.429 0.032 . 1 4 . . . 626 PHE CB . 18927 1 87 . 1 1 21 21 PHE N N 15 120.7 0.011 . 1 12 . . . 626 PHE N . 18927 1 88 . 1 1 22 22 ASP H H 1 8.26 0.005 . 1 11 . . . 627 ASP H . 18927 1 89 . 1 1 22 22 ASP C C 13 176.529 0.013 . 1 2 . . . 627 ASP C . 18927 1 90 . 1 1 22 22 ASP CA C 13 54.657 0.013 . 1 4 . . . 627 ASP CA . 18927 1 91 . 1 1 22 22 ASP CB C 13 41.104 0.015 . 1 4 . . . 627 ASP CB . 18927 1 92 . 1 1 22 22 ASP N N 15 121.272 0.018 . 1 11 . . . 627 ASP N . 18927 1 93 . 1 1 23 23 LYS H H 1 7.997 0.002 . 1 11 . . . 628 LYS H . 18927 1 94 . 1 1 23 23 LYS C C 13 176.425 0.018 . 1 3 . . . 628 LYS C . 18927 1 95 . 1 1 23 23 LYS CA C 13 56.828 0.024 . 1 4 . . . 628 LYS CA . 18927 1 96 . 1 1 23 23 LYS CB C 13 32.521 0.065 . 1 4 . . . 628 LYS CB . 18927 1 97 . 1 1 23 23 LYS N N 15 120.677 0.028 . 1 11 . . . 628 LYS N . 18927 1 98 . 1 1 24 24 PHE H H 1 8.079 0.004 . 1 12 . . . 629 PHE H . 18927 1 99 . 1 1 24 24 PHE C C 13 175.632 0.009 . 1 2 . . . 629 PHE C . 18927 1 100 . 1 1 24 24 PHE CA C 13 58.005 0.002 . 1 2 . . . 629 PHE CA . 18927 1 101 . 1 1 24 24 PHE CB C 13 39.346 0.025 . 1 3 . . . 629 PHE CB . 18927 1 102 . 1 1 24 24 PHE N N 15 119.309 0.025 . 1 12 . . . 629 PHE N . 18927 1 103 . 1 1 25 25 PHE H H 1 7.982 0.006 . 1 8 . . . 630 PHE H . 18927 1 104 . 1 1 25 25 PHE C C 13 175.747 0.015 . 1 3 . . . 630 PHE C . 18927 1 105 . 1 1 25 25 PHE CA C 13 58.025 0.009 . 1 3 . . . 630 PHE CA . 18927 1 106 . 1 1 25 25 PHE CB C 13 39.624 0.024 . 1 4 . . . 630 PHE CB . 18927 1 107 . 1 1 25 25 PHE N N 15 120.646 0.03 . 1 8 . . . 630 PHE N . 18927 1 108 . 1 1 26 26 THR H H 1 8.046 0.004 . 1 11 . . . 631 THR H . 18927 1 109 . 1 1 26 26 THR C C 13 174.294 0.015 . 1 3 . . . 631 THR C . 18927 1 110 . 1 1 26 26 THR CA C 13 61.93 0.053 . 1 4 . . . 631 THR CA . 18927 1 111 . 1 1 26 26 THR CB C 13 69.798 0.033 . 1 4 . . . 631 THR CB . 18927 1 112 . 1 1 26 26 THR N N 15 115.86 0.043 . 1 11 . . . 631 THR N . 18927 1 113 . 1 1 27 27 ARG H H 1 8.251 0.003 . 1 12 . . . 632 ARG H . 18927 1 114 . 1 1 27 27 ARG C C 13 176.66 0.004 . 1 3 . . . 632 ARG C . 18927 1 115 . 1 1 27 27 ARG CA C 13 56.418 0.019 . 1 4 . . . 632 ARG CA . 18927 1 116 . 1 1 27 27 ARG CB C 13 30.551 0.04 . 1 4 . . . 632 ARG CB . 18927 1 117 . 1 1 27 27 ARG N N 15 123.338 0.028 . 1 12 . . . 632 ARG N . 18927 1 118 . 1 1 28 28 GLY H H 1 8.372 0.004 . 1 11 . . . 633 GLY H . 18927 1 119 . 1 1 28 28 GLY C C 13 173.662 0.002 . 1 2 . . . 633 GLY C . 18927 1 120 . 1 1 28 28 GLY CA C 13 45.095 0.01 . 1 4 . . . 633 GLY CA . 18927 1 121 . 1 1 28 28 GLY N N 15 109.781 0.019 . 1 11 . . . 633 GLY N . 18927 1 122 . 1 1 29 29 GLN H H 1 8.115 0.002 . 1 8 . . . 634 GLN H . 18927 1 123 . 1 1 29 29 GLN C C 13 173.934 0 . 1 1 . . . 634 GLN C . 18927 1 124 . 1 1 29 29 GLN CA C 13 53.518 0 . 1 1 . . . 634 GLN CA . 18927 1 125 . 1 1 29 29 GLN CB C 13 29.076 0 . 1 1 . . . 634 GLN CB . 18927 1 126 . 1 1 29 29 GLN N N 15 120.695 0.009 . 1 8 . . . 634 GLN N . 18927 1 127 . 1 1 30 30 PRO C C 13 176.563 0.013 . 1 2 . . . 635 PRO C . 18927 1 128 . 1 1 30 30 PRO CA C 13 63.128 0.029 . 1 3 . . . 635 PRO CA . 18927 1 129 . 1 1 30 30 PRO CB C 13 32.079 0.025 . 1 3 . . . 635 PRO CB . 18927 1 130 . 1 1 31 31 VAL H H 1 8.232 0.002 . 1 12 . . . 636 VAL H . 18927 1 131 . 1 1 31 31 VAL C C 13 176.075 0.01 . 1 3 . . . 636 VAL C . 18927 1 132 . 1 1 31 31 VAL CA C 13 62.322 0.047 . 1 4 . . . 636 VAL CA . 18927 1 133 . 1 1 31 31 VAL CB C 13 32.747 0.016 . 1 4 . . . 636 VAL CB . 18927 1 134 . 1 1 31 31 VAL N N 15 120.936 0.042 . 1 12 . . . 636 VAL N . 18927 1 135 . 1 1 32 32 LEU H H 1 8.366 0.002 . 1 12 . . . 637 LEU H . 18927 1 136 . 1 1 32 32 LEU C C 13 176.989 0.003 . 1 3 . . . 637 LEU C . 18927 1 137 . 1 1 32 32 LEU CA C 13 54.9 0.031 . 1 4 . . . 637 LEU CA . 18927 1 138 . 1 1 32 32 LEU CB C 13 42.413 0.018 . 1 4 . . . 637 LEU CB . 18927 1 139 . 1 1 32 32 LEU N N 15 126.617 0.045 . 1 12 . . . 637 LEU N . 18927 1 140 . 1 1 33 33 THR H H 1 8.137 0.003 . 1 12 . . . 638 THR H . 18927 1 141 . 1 1 33 33 THR C C 13 172.153 0 . 1 1 . . . 638 THR C . 18927 1 142 . 1 1 33 33 THR CA C 13 59.776 0 . 1 1 . . . 638 THR CA . 18927 1 143 . 1 1 33 33 THR CB C 13 69.742 0 . 1 1 . . . 638 THR CB . 18927 1 144 . 1 1 33 33 THR N N 15 118.413 0.057 . 1 12 . . . 638 THR N . 18927 1 145 . 1 1 35 35 PRO C C 13 176.936 0.006 . 1 2 . . . 640 PRO C . 18927 1 146 . 1 1 35 35 PRO CA C 13 63.568 0.016 . 1 3 . . . 640 PRO CA . 18927 1 147 . 1 1 35 35 PRO CB C 13 31.949 0.013 . 1 3 . . . 640 PRO CB . 18927 1 148 . 1 1 36 36 ASP H H 1 8.33 0.003 . 1 12 . . . 641 ASP H . 18927 1 149 . 1 1 36 36 ASP C C 13 176.336 0.015 . 1 3 . . . 641 ASP C . 18927 1 150 . 1 1 36 36 ASP CA C 13 54.575 0.019 . 1 4 . . . 641 ASP CA . 18927 1 151 . 1 1 36 36 ASP CB C 13 40.751 0.021 . 1 4 . . . 641 ASP CB . 18927 1 152 . 1 1 36 36 ASP N N 15 118.569 0.059 . 1 12 . . . 641 ASP N . 18927 1 153 . 1 1 37 37 GLN H H 1 8.106 0.003 . 1 12 . . . 642 GLN H . 18927 1 154 . 1 1 37 37 GLN C C 13 175.733 0.008 . 1 3 . . . 642 GLN C . 18927 1 155 . 1 1 37 37 GLN CA C 13 55.884 0.035 . 1 3 . . . 642 GLN CA . 18927 1 156 . 1 1 37 37 GLN CB C 13 29.532 0.008 . 1 3 . . . 642 GLN CB . 18927 1 157 . 1 1 37 37 GLN N N 15 119.485 0.059 . 1 12 . . . 642 GLN N . 18927 1 158 . 1 1 38 38 LEU H H 1 8.089 0.002 . 1 9 . . . 643 LEU H . 18927 1 159 . 1 1 38 38 LEU C C 13 177.093 0.008 . 1 3 . . . 643 LEU C . 18927 1 160 . 1 1 38 38 LEU CA C 13 55.493 0.004 . 1 3 . . . 643 LEU CA . 18927 1 161 . 1 1 38 38 LEU CB C 13 42.34 0.027 . 1 4 . . . 643 LEU CB . 18927 1 162 . 1 1 38 38 LEU N N 15 122.914 0.036 . 1 9 . . . 643 LEU N . 18927 1 163 . 1 1 39 39 VAL H H 1 8.044 0.002 . 1 12 . . . 644 VAL H . 18927 1 164 . 1 1 39 39 VAL C C 13 176.034 0.01 . 1 2 . . . 644 VAL C . 18927 1 165 . 1 1 39 39 VAL CA C 13 62.499 0.041 . 1 4 . . . 644 VAL CA . 18927 1 166 . 1 1 39 39 VAL CB C 13 32.67 0.051 . 1 4 . . . 644 VAL CB . 18927 1 167 . 1 1 39 39 VAL N N 15 121.885 0.038 . 1 12 . . . 644 VAL N . 18927 1 168 . 1 1 40 40 ILE H H 1 8.162 0.001 . 1 11 . . . 645 ILE H . 18927 1 169 . 1 1 40 40 ILE C C 13 175.775 0.012 . 1 3 . . . 645 ILE C . 18927 1 170 . 1 1 40 40 ILE CA C 13 60.94 0.002 . 1 3 . . . 645 ILE CA . 18927 1 171 . 1 1 40 40 ILE CB C 13 38.481 0.057 . 1 4 . . . 645 ILE CB . 18927 1 172 . 1 1 40 40 ILE N N 15 125.19 0.053 . 1 11 . . . 645 ILE N . 18927 1 173 . 1 1 41 41 ALA H H 1 8.291 0.001 . 1 11 . . . 646 ALA H . 18927 1 174 . 1 1 41 41 ALA C C 13 177.128 0.025 . 1 3 . . . 646 ALA C . 18927 1 175 . 1 1 41 41 ALA CA C 13 52.444 0.02 . 1 3 . . . 646 ALA CA . 18927 1 176 . 1 1 41 41 ALA CB C 13 19.474 0.059 . 1 4 . . . 646 ALA CB . 18927 1 177 . 1 1 41 41 ALA N N 15 127.877 0.038 . 1 11 . . . 646 ALA N . 18927 1 178 . 1 1 42 42 ASN H H 1 8.329 0.002 . 1 11 . . . 647 ASN H . 18927 1 179 . 1 1 42 42 ASN C C 13 175.232 0.004 . 1 3 . . . 647 ASN C . 18927 1 180 . 1 1 42 42 ASN CA C 13 53.219 0.031 . 1 4 . . . 647 ASN CA . 18927 1 181 . 1 1 42 42 ASN CB C 13 38.861 0.039 . 1 3 . . . 647 ASN CB . 18927 1 182 . 1 1 42 42 ASN N N 15 118.122 0.038 . 1 11 . . . 647 ASN N . 18927 1 183 . 1 1 43 43 ILE H H 1 8.034 0.002 . 1 10 . . . 648 ILE H . 18927 1 184 . 1 1 43 43 ILE C C 13 175.779 0.013 . 1 3 . . . 648 ILE C . 18927 1 185 . 1 1 43 43 ILE CA C 13 61.396 0.016 . 1 4 . . . 648 ILE CA . 18927 1 186 . 1 1 43 43 ILE CB C 13 38.98 0.001 . 1 2 . . . 648 ILE CB . 18927 1 187 . 1 1 43 43 ILE N N 15 120.687 0.027 . 1 10 . . . 648 ILE N . 18927 1 188 . 1 1 44 44 ASP H H 1 8.405 0.005 . 1 12 . . . 649 ASP H . 18927 1 189 . 1 1 44 44 ASP C C 13 176.246 0.012 . 1 2 . . . 649 ASP C . 18927 1 190 . 1 1 44 44 ASP CA C 13 54.402 0.015 . 1 4 . . . 649 ASP CA . 18927 1 191 . 1 1 44 44 ASP CB C 13 41.196 0.027 . 1 4 . . . 649 ASP CB . 18927 1 192 . 1 1 44 44 ASP N N 15 123.831 0.012 . 1 12 . . . 649 ASP N . 18927 1 193 . 1 1 45 45 GLN H H 1 8.295 0.002 . 1 11 . . . 650 GLN H . 18927 1 194 . 1 1 45 45 GLN C C 13 176.203 0.015 . 1 3 . . . 650 GLN C . 18927 1 195 . 1 1 45 45 GLN CA C 13 56.081 0.022 . 1 4 . . . 650 GLN CA . 18927 1 196 . 1 1 45 45 GLN CB C 13 29.242 0.014 . 1 3 . . . 650 GLN CB . 18927 1 197 . 1 1 45 45 GLN N N 15 121.343 0.013 . 1 11 . . . 650 GLN N . 18927 1 198 . 1 1 46 46 SER H H 1 8.387 0.004 . 1 11 . . . 651 SER H . 18927 1 199 . 1 1 46 46 SER C C 13 174.387 0.016 . 1 3 . . . 651 SER C . 18927 1 200 . 1 1 46 46 SER CA C 13 59.168 0.056 . 1 4 . . . 651 SER CA . 18927 1 201 . 1 1 46 46 SER CB C 13 63.798 0.042 . 1 5 . . . 651 SER CB . 18927 1 202 . 1 1 46 46 SER N N 15 116.811 0.012 . 1 11 . . . 651 SER N . 18927 1 203 . 1 1 47 47 ASP H H 1 8.244 0.004 . 1 12 . . . 652 ASP H . 18927 1 204 . 1 1 47 47 ASP C C 13 176 0.01 . 1 2 . . . 652 ASP C . 18927 1 205 . 1 1 47 47 ASP CA C 13 54.362 0.012 . 1 4 . . . 652 ASP CA . 18927 1 206 . 1 1 47 47 ASP CB C 13 40.903 0.029 . 1 4 . . . 652 ASP CB . 18927 1 207 . 1 1 47 47 ASP N N 15 121.648 0.013 . 1 12 . . . 652 ASP N . 18927 1 208 . 1 1 48 48 PHE H H 1 8.05 0.004 . 1 11 . . . 653 PHE H . 18927 1 209 . 1 1 48 48 PHE C C 13 176.001 0.015 . 1 3 . . . 653 PHE C . 18927 1 210 . 1 1 48 48 PHE CA C 13 57.986 0.006 . 1 3 . . . 653 PHE CA . 18927 1 211 . 1 1 48 48 PHE CB C 13 39.487 0.031 . 1 4 . . . 653 PHE CB . 18927 1 212 . 1 1 48 48 PHE N N 15 120.213 0.011 . 1 11 . . . 653 PHE N . 18927 1 213 . 1 1 49 49 GLU H H 1 8.298 0.004 . 1 11 . . . 654 GLU H . 18927 1 214 . 1 1 49 49 GLU C C 13 176.717 0.014 . 1 3 . . . 654 GLU C . 18927 1 215 . 1 1 49 49 GLU CA C 13 56.944 0.02 . 1 5 . . . 654 GLU CA . 18927 1 216 . 1 1 49 49 GLU CB C 13 30.004 0.003 . 1 2 . . . 654 GLU CB . 18927 1 217 . 1 1 49 49 GLU N N 15 122.398 0.011 . 1 11 . . . 654 GLU N . 18927 1 218 . 1 1 50 50 GLY H H 1 7.859 0.006 . 1 10 . . . 655 GLY H . 18927 1 219 . 1 1 50 50 GLY C C 13 174.002 0.012 . 1 3 . . . 655 GLY C . 18927 1 220 . 1 1 50 50 GLY CA C 13 45.385 0.01 . 1 4 . . . 655 GLY CA . 18927 1 221 . 1 1 50 50 GLY N N 15 108.851 0.008 . 1 10 . . . 655 GLY N . 18927 1 222 . 1 1 51 51 PHE H H 1 8.017 0.004 . 1 9 . . . 656 PHE H . 18927 1 223 . 1 1 51 51 PHE C C 13 175.783 0.016 . 1 3 . . . 656 PHE C . 18927 1 224 . 1 1 51 51 PHE CA C 13 58.004 0.002 . 1 2 . . . 656 PHE CA . 18927 1 225 . 1 1 51 51 PHE CB C 13 39.678 0.028 . 1 4 . . . 656 PHE CB . 18927 1 226 . 1 1 51 51 PHE N N 15 119.932 0.015 . 1 9 . . . 656 PHE N . 18927 1 227 . 1 1 52 52 SER H H 1 8.127 0.003 . 1 10 . . . 657 SER H . 18927 1 228 . 1 1 52 52 SER C C 13 173.783 0.021 . 1 3 . . . 657 SER C . 18927 1 229 . 1 1 52 52 SER CA C 13 58.155 0.056 . 1 3 . . . 657 SER CA . 18927 1 230 . 1 1 52 52 SER CB C 13 63.851 0.051 . 1 3 . . . 657 SER CB . 18927 1 231 . 1 1 52 52 SER N N 15 116.986 0.052 . 1 10 . . . 657 SER N . 18927 1 232 . 1 1 53 53 TYR H H 1 8.041 0.002 . 1 11 . . . 658 TYR H . 18927 1 233 . 1 1 53 53 TYR C C 13 175.359 0.055 . 1 3 . . . 658 TYR C . 18927 1 234 . 1 1 53 53 TYR CA C 13 58.115 0.019 . 1 3 . . . 658 TYR CA . 18927 1 235 . 1 1 53 53 TYR CB C 13 38.794 0.027 . 1 4 . . . 658 TYR CB . 18927 1 236 . 1 1 53 53 TYR N N 15 122.075 0.026 . 1 11 . . . 658 TYR N . 18927 1 237 . 1 1 54 54 VAL H H 1 7.807 0.005 . 1 10 . . . 659 VAL H . 18927 1 238 . 1 1 54 54 VAL C C 13 174.952 0.021 . 1 3 . . . 659 VAL C . 18927 1 239 . 1 1 54 54 VAL CA C 13 61.924 0.038 . 1 4 . . . 659 VAL CA . 18927 1 240 . 1 1 54 54 VAL CB C 13 32.966 0.046 . 1 4 . . . 659 VAL CB . 18927 1 241 . 1 1 54 54 VAL N N 15 121.86 0.058 . 1 10 . . . 659 VAL N . 18927 1 242 . 1 1 55 55 ASN H H 1 8.293 0.003 . 1 12 . . . 660 ASN H . 18927 1 243 . 1 1 55 55 ASN C C 13 173.813 0 . 1 1 . . . 660 ASN C . 18927 1 244 . 1 1 55 55 ASN CA C 13 51.137 0 . 1 1 . . . 660 ASN CA . 18927 1 245 . 1 1 55 55 ASN CB C 13 38.961 0 . 1 1 . . . 660 ASN CB . 18927 1 246 . 1 1 55 55 ASN N N 15 123.356 0.041 . 1 12 . . . 660 ASN N . 18927 1 247 . 1 1 56 56 PRO C C 13 177.017 0.02 . 1 2 . . . 661 PRO C . 18927 1 248 . 1 1 56 56 PRO CA C 13 63.762 0.023 . 1 3 . . . 661 PRO CA . 18927 1 249 . 1 1 56 56 PRO CB C 13 32.095 0.033 . 1 3 . . . 661 PRO CB . 18927 1 250 . 1 1 57 57 GLN H H 1 8.246 0.005 . 1 12 . . . 662 GLN H . 18927 1 251 . 1 1 57 57 GLN C C 13 175.835 0.012 . 1 3 . . . 662 GLN C . 18927 1 252 . 1 1 57 57 GLN CA C 13 56.261 0.017 . 1 4 . . . 662 GLN CA . 18927 1 253 . 1 1 57 57 GLN CB C 13 29.084 0.014 . 1 3 . . . 662 GLN CB . 18927 1 254 . 1 1 57 57 GLN N N 15 118.306 0.037 . 1 12 . . . 662 GLN N . 18927 1 255 . 1 1 58 58 PHE H H 1 7.934 0.003 . 1 11 . . . 663 PHE H . 18927 1 256 . 1 1 58 58 PHE C C 13 175.269 0.019 . 1 2 . . . 663 PHE C . 18927 1 257 . 1 1 58 58 PHE CA C 13 57.241 0.034 . 1 3 . . . 663 PHE CA . 18927 1 258 . 1 1 58 58 PHE CB C 13 39.544 0.005 . 1 3 . . . 663 PHE CB . 18927 1 259 . 1 1 58 58 PHE N N 15 119.666 0.047 . 1 11 . . . 663 PHE N . 18927 1 260 . 1 1 59 59 VAL H H 1 7.804 0.003 . 1 9 . . . 664 VAL H . 18927 1 261 . 1 1 59 59 VAL C C 13 175.235 0.014 . 1 3 . . . 664 VAL C . 18927 1 262 . 1 1 59 59 VAL CA C 13 62.186 0.017 . 1 4 . . . 664 VAL CA . 18927 1 263 . 1 1 59 59 VAL CB C 13 32.768 0.038 . 1 4 . . . 664 VAL CB . 18927 1 264 . 1 1 59 59 VAL N N 15 121.695 0.017 . 1 9 . . . 664 VAL N . 18927 1 265 . 1 1 60 60 HIS H H 1 8.363 0.001 . 1 12 . . . 665 HIS H . 18927 1 266 . 1 1 60 60 HIS C C 13 172.561 0 . 1 1 . . . 665 HIS C . 18927 1 267 . 1 1 60 60 HIS CA C 13 53.428 0 . 1 1 . . . 665 HIS CA . 18927 1 268 . 1 1 60 60 HIS CB C 13 29.053 0 . 1 1 . . . 665 HIS CB . 18927 1 269 . 1 1 60 60 HIS N N 15 123.14 0.046 . 1 12 . . . 665 HIS N . 18927 1 270 . 1 1 61 61 PRO C C 13 176.725 0.033 . 1 2 . . . 666 PRO C . 18927 1 271 . 1 1 61 61 PRO CA C 13 63.162 0.011 . 1 3 . . . 666 PRO CA . 18927 1 272 . 1 1 61 61 PRO CB C 13 32.217 0.045 . 1 3 . . . 666 PRO CB . 18927 1 273 . 1 1 62 62 ILE H H 1 8.372 0.004 . 1 12 . . . 667 ILE H . 18927 1 274 . 1 1 62 62 ILE C C 13 176.275 0.009 . 1 3 . . . 667 ILE C . 18927 1 275 . 1 1 62 62 ILE CA C 13 61.21 0.01 . 1 4 . . . 667 ILE CA . 18927 1 276 . 1 1 62 62 ILE CB C 13 38.651 0.012 . 1 4 . . . 667 ILE CB . 18927 1 277 . 1 1 62 62 ILE N N 15 121.67 0.029 . 1 12 . . . 667 ILE N . 18927 1 278 . 1 1 63 63 LEU H H 1 8.337 0.001 . 1 12 . . . 668 LEU H . 18927 1 279 . 1 1 63 63 LEU C C 13 177.141 0.025 . 1 3 . . . 668 LEU C . 18927 1 280 . 1 1 63 63 LEU CA C 13 54.949 0.012 . 1 4 . . . 668 LEU CA . 18927 1 281 . 1 1 63 63 LEU CB C 13 42.37 0.011 . 1 4 . . . 668 LEU CB . 18927 1 282 . 1 1 63 63 LEU N N 15 126.666 0.05 . 1 12 . . . 668 LEU N . 18927 1 283 . 1 1 64 64 GLN H H 1 8.417 0.002 . 1 12 . . . 669 GLN H . 18927 1 284 . 1 1 64 64 GLN C C 13 175.886 0.034 . 1 3 . . . 669 GLN C . 18927 1 285 . 1 1 64 64 GLN CA C 13 55.931 0.012 . 1 4 . . . 669 GLN CA . 18927 1 286 . 1 1 64 64 GLN CB C 13 29.501 0.004 . 1 3 . . . 669 GLN CB . 18927 1 287 . 1 1 64 64 GLN N N 15 121.983 0.03 . 1 12 . . . 669 GLN N . 18927 1 288 . 1 1 65 65 SER H H 1 8.285 0.002 . 1 11 . . . 670 SER H . 18927 1 289 . 1 1 65 65 SER C C 13 174.159 0.044 . 1 3 . . . 670 SER C . 18927 1 290 . 1 1 65 65 SER CA C 13 58.294 0.033 . 1 4 . . . 670 SER CA . 18927 1 291 . 1 1 65 65 SER CB C 13 63.844 0.056 . 1 4 . . . 670 SER CB . 18927 1 292 . 1 1 65 65 SER N N 15 116.916 0.062 . 1 11 . . . 670 SER N . 18927 1 293 . 1 1 66 66 ALA H H 1 8.34 0.002 . 1 12 . . . 671 ALA H . 18927 1 294 . 1 1 66 66 ALA C C 13 177.608 0.008 . 1 3 . . . 671 ALA C . 18927 1 295 . 1 1 66 66 ALA CA C 13 52.497 0.01 . 1 4 . . . 671 ALA CA . 18927 1 296 . 1 1 66 66 ALA CB C 13 19.308 0.039 . 1 4 . . . 671 ALA CB . 18927 1 297 . 1 1 66 66 ALA N N 15 126.103 0.017 . 1 12 . . . 671 ALA N . 18927 1 298 . 1 1 67 67 VAL H H 1 8.058 0.002 . 1 12 . . . 672 VAL H . 18927 1 299 . 1 1 67 67 VAL C C 13 176.085 0.004 . 1 3 . . . 672 VAL C . 18927 1 300 . 1 1 67 67 VAL CA C 13 62.338 0.052 . 1 4 . . . 672 VAL CA . 18927 1 301 . 1 1 67 67 VAL CB C 13 32.758 0.012 . 1 3 . . . 672 VAL CB . 18927 1 302 . 1 1 67 67 VAL N N 15 118.76 0.03 . 1 12 . . . 672 VAL N . 18927 1 stop_ save_