################################### # 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 18928 _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' . . . 18928 1 2 '3D HNCACB' . . . 18928 1 3 '3D C(CO)NH' . . . 18928 1 4 '3D HN(CA)CO' . . . 18928 1 5 '3D HNCO' . . . 18928 1 6 '2D 1H-15N HSQC' . . . 18928 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 13 174.858 0.009 . 1 2 . . . 607 ASN C . 18928 1 2 . 1 1 2 2 ASN CA C 13 53.296 0.01 . 1 3 . . . 607 ASN CA . 18928 1 3 . 1 1 2 2 ASN CB C 13 38.904 0.01 . 1 3 . . . 607 ASN CB . 18928 1 4 . 1 1 3 3 ARG H H 1 8.574 0.001 . 1 12 . . . 608 ARG H . 18928 1 5 . 1 1 3 3 ARG C C 13 176.013 0.006 . 1 2 . . . 608 ARG C . 18928 1 6 . 1 1 3 3 ARG CA C 13 56.138 0.018 . 1 3 . . . 608 ARG CA . 18928 1 7 . 1 1 3 3 ARG CB C 13 30.943 0.031 . 1 3 . . . 608 ARG CB . 18928 1 8 . 1 1 3 3 ARG N N 15 122.728 0.008 . 1 12 . . . 608 ARG N . 18928 1 9 . 1 1 4 4 GLU H H 1 8.458 0.002 . 1 8 . . . 609 GLU H . 18928 1 10 . 1 1 4 4 GLU C C 13 176.279 0.023 . 1 2 . . . 609 GLU C . 18928 1 11 . 1 1 4 4 GLU CA C 13 56.568 0.012 . 1 3 . . . 609 GLU CA . 18928 1 12 . 1 1 4 4 GLU CB C 13 30.318 0.03 . 1 3 . . . 609 GLU CB . 18928 1 13 . 1 1 4 4 GLU N N 15 122.218 0.013 . 1 8 . . . 609 GLU N . 18928 1 14 . 1 1 5 5 ILE H H 1 8.196 0.001 . 1 10 . . . 610 ILE H . 18928 1 15 . 1 1 5 5 ILE C C 13 176.057 0.005 . 1 3 . . . 610 ILE C . 18928 1 16 . 1 1 5 5 ILE CA C 13 60.911 0.026 . 1 4 . . . 610 ILE CA . 18928 1 17 . 1 1 5 5 ILE CB C 13 38.736 0.017 . 1 4 . . . 610 ILE CB . 18928 1 18 . 1 1 5 5 ILE N N 15 122.436 0.031 . 1 10 . . . 610 ILE N . 18928 1 19 . 1 1 6 6 GLN H H 1 8.438 0.001 . 1 12 . . . 611 GLN H . 18928 1 20 . 1 1 6 6 GLN C C 13 173.346 0 . 1 1 . . . 611 GLN C . 18928 1 21 . 1 1 6 6 GLN CA C 13 53.367 0 . 1 1 . . . 611 GLN CA . 18928 1 22 . 1 1 6 6 GLN CB C 13 29.046 0 . 1 1 . . . 611 GLN CB . 18928 1 23 . 1 1 6 6 GLN N N 15 125.883 0.017 . 1 12 . . . 611 GLN N . 18928 1 24 . 1 1 8 8 PRO C C 13 176.44 0.009 . 1 2 . . . 613 PRO C . 18928 1 25 . 1 1 8 8 PRO CA C 13 62.982 0.032 . 1 3 . . . 613 PRO CA . 18928 1 26 . 1 1 8 8 PRO CB C 13 31.956 0.023 . 1 3 . . . 613 PRO CB . 18928 1 27 . 1 1 9 9 PHE H H 1 8.142 0.001 . 1 12 . . . 614 PHE H . 18928 1 28 . 1 1 9 9 PHE C C 13 175.064 0.008 . 1 3 . . . 614 PHE C . 18928 1 29 . 1 1 9 9 PHE CA C 13 57.543 0.035 . 1 3 . . . 614 PHE CA . 18928 1 30 . 1 1 9 9 PHE CB C 13 39.714 0.01 . 1 4 . . . 614 PHE CB . 18928 1 31 . 1 1 9 9 PHE N N 15 120.225 0.022 . 1 12 . . . 614 PHE N . 18928 1 32 . 1 1 10 10 LYS H H 1 8.051 0.001 . 1 11 . . . 615 LYS H . 18928 1 33 . 1 1 10 10 LYS C C 13 173.497 0 . 1 1 . . . 615 LYS C . 18928 1 34 . 1 1 10 10 LYS CA C 13 53.53 0 . 1 1 . . . 615 LYS CA . 18928 1 35 . 1 1 10 10 LYS CB C 13 33.162 0 . 1 1 . . . 615 LYS CB . 18928 1 36 . 1 1 10 10 LYS N N 15 125.484 0.013 . 1 11 . . . 615 LYS N . 18928 1 37 . 1 1 11 11 PRO C C 13 176.659 0 . 1 1 . . . 616 PRO C . 18928 1 38 . 1 1 11 11 PRO CA C 13 62.835 0.025 . 1 3 . . . 616 PRO CA . 18928 1 39 . 1 1 11 11 PRO CB C 13 32.275 0.036 . 1 3 . . . 616 PRO CB . 18928 1 40 . 1 1 12 12 LYS H H 1 8.449 0.001 . 1 10 . . . 617 LYS H . 18928 1 41 . 1 1 12 12 LYS C C 13 176.681 0.014 . 1 3 . . . 617 LYS C . 18928 1 42 . 1 1 12 12 LYS CA C 13 56.418 0.029 . 1 3 . . . 617 LYS CA . 18928 1 43 . 1 1 12 12 LYS CB C 13 33.085 0.027 . 1 4 . . . 617 LYS CB . 18928 1 44 . 1 1 12 12 LYS N N 15 122.016 0.018 . 1 10 . . . 617 LYS N . 18928 1 45 . 1 1 13 13 VAL H H 1 8.181 0.002 . 1 12 . . . 618 VAL H . 18928 1 46 . 1 1 13 13 VAL C C 13 175.996 0.011 . 1 3 . . . 618 VAL C . 18928 1 47 . 1 1 13 13 VAL CA C 13 61.945 0.027 . 1 4 . . . 618 VAL CA . 18928 1 48 . 1 1 13 13 VAL CB C 13 33.099 0.02 . 1 4 . . . 618 VAL CB . 18928 1 49 . 1 1 13 13 VAL N N 15 121.459 0.02 . 1 12 . . . 618 VAL N . 18928 1 50 . 1 1 14 14 SER H H 1 8.444 0.001 . 1 12 . . . 619 SER H . 18928 1 51 . 1 1 14 14 SER C C 13 174.877 0.01 . 1 2 . . . 619 SER C . 18928 1 52 . 1 1 14 14 SER CA C 13 58.273 0.029 . 1 4 . . . 619 SER CA . 18928 1 53 . 1 1 14 14 SER CB C 13 64.082 0.027 . 1 4 . . . 619 SER CB . 18928 1 54 . 1 1 14 14 SER N N 15 119.8 0.019 . 1 12 . . . 619 SER N . 18928 1 55 . 1 1 15 15 GLY H H 1 8.449 0.002 . 1 10 . . . 620 GLY H . 18928 1 56 . 1 1 15 15 GLY C C 13 174.116 0.007 . 1 3 . . . 620 GLY C . 18928 1 57 . 1 1 15 15 GLY CA C 13 45.303 0.004 . 1 4 . . . 620 GLY CA . 18928 1 58 . 1 1 15 15 GLY N N 15 111.025 0.014 . 1 10 . . . 620 GLY N . 18928 1 59 . 1 1 16 16 LYS H H 1 8.289 0.002 . 1 9 . . . 621 LYS H . 18928 1 60 . 1 1 16 16 LYS C C 13 177.257 0.009 . 1 3 . . . 621 LYS C . 18928 1 61 . 1 1 16 16 LYS CA C 13 56.501 0.023 . 1 4 . . . 621 LYS CA . 18928 1 62 . 1 1 16 16 LYS CB C 13 33.052 0.027 . 1 4 . . . 621 LYS CB . 18928 1 63 . 1 1 16 16 LYS N N 15 121.017 0.019 . 1 9 . . . 621 LYS N . 18928 1 64 . 1 1 17 17 GLY H H 1 8.54 0.005 . 1 11 . . . 622 GLY H . 18928 1 65 . 1 1 17 17 GLY C C 13 174.02 0.01 . 1 3 . . . 622 GLY C . 18928 1 66 . 1 1 17 17 GLY CA C 13 45.349 0.009 . 1 4 . . . 622 GLY CA . 18928 1 67 . 1 1 17 17 GLY N N 15 110.572 0.013 . 1 11 . . . 622 GLY N . 18928 1 68 . 1 1 18 18 ALA H H 1 8.168 0.002 . 1 9 . . . 623 ALA H . 18928 1 69 . 1 1 18 18 ALA C C 13 177.915 0.009 . 1 3 . . . 623 ALA C . 18928 1 70 . 1 1 18 18 ALA CA C 13 52.638 0.016 . 1 4 . . . 623 ALA CA . 18928 1 71 . 1 1 18 18 ALA CB C 13 19.397 0.046 . 1 4 . . . 623 ALA CB . 18928 1 72 . 1 1 18 18 ALA N N 15 123.776 0.015 . 1 9 . . . 623 ALA N . 18928 1 73 . 1 1 19 19 GLU H H 1 8.503 0.002 . 1 12 . . . 624 GLU H . 18928 1 74 . 1 1 19 19 GLU C C 13 176.167 0.008 . 1 3 . . . 624 GLU C . 18928 1 75 . 1 1 19 19 GLU CA C 13 56.882 0.015 . 1 4 . . . 624 GLU CA . 18928 1 76 . 1 1 19 19 GLU CB C 13 30.039 0.026 . 1 4 . . . 624 GLU CB . 18928 1 77 . 1 1 19 19 GLU N N 15 119.705 0.01 . 1 12 . . . 624 GLU N . 18928 1 78 . 1 1 20 20 ASN H H 1 8.271 0.002 . 1 12 . . . 625 ASN H . 18928 1 79 . 1 1 20 20 ASN C C 13 175.013 0.011 . 1 3 . . . 625 ASN C . 18928 1 80 . 1 1 20 20 ASN CA C 13 53.267 0.012 . 1 4 . . . 625 ASN CA . 18928 1 81 . 1 1 20 20 ASN CB C 13 39.027 0.013 . 1 4 . . . 625 ASN CB . 18928 1 82 . 1 1 20 20 ASN N N 15 118.835 0.014 . 1 12 . . . 625 ASN N . 18928 1 83 . 1 1 21 21 PHE H H 1 8.13 0.003 . 1 12 . . . 626 PHE H . 18928 1 84 . 1 1 21 21 PHE C C 13 175.595 0.013 . 1 3 . . . 626 PHE C . 18928 1 85 . 1 1 21 21 PHE CA C 13 58.084 0.038 . 1 3 . . . 626 PHE CA . 18928 1 86 . 1 1 21 21 PHE CB C 13 39.474 0.026 . 1 4 . . . 626 PHE CB . 18928 1 87 . 1 1 21 21 PHE N N 15 120.681 0.013 . 1 12 . . . 626 PHE N . 18928 1 88 . 1 1 22 22 ASP H H 1 8.265 0.002 . 1 11 . . . 627 ASP H . 18928 1 89 . 1 1 22 22 ASP C C 13 176.529 0.012 . 1 2 . . . 627 ASP C . 18928 1 90 . 1 1 22 22 ASP CA C 13 54.669 0.011 . 1 4 . . . 627 ASP CA . 18928 1 91 . 1 1 22 22 ASP CB C 13 41.178 0.009 . 1 4 . . . 627 ASP CB . 18928 1 92 . 1 1 22 22 ASP N N 15 121.261 0.014 . 1 11 . . . 627 ASP N . 18928 1 93 . 1 1 23 23 LYS H H 1 8.002 0.002 . 1 11 . . . 628 LYS H . 18928 1 94 . 1 1 23 23 LYS C C 13 176.419 0.003 . 1 3 . . . 628 LYS C . 18928 1 95 . 1 1 23 23 LYS CA C 13 56.833 0.017 . 1 4 . . . 628 LYS CA . 18928 1 96 . 1 1 23 23 LYS CB C 13 32.635 0.039 . 1 4 . . . 628 LYS CB . 18928 1 97 . 1 1 23 23 LYS N N 15 120.653 0.008 . 1 11 . . . 628 LYS N . 18928 1 98 . 1 1 24 24 PHE H H 1 8.085 0.001 . 1 12 . . . 629 PHE H . 18928 1 99 . 1 1 24 24 PHE C C 13 175.614 0.043 . 1 2 . . . 629 PHE C . 18928 1 100 . 1 1 24 24 PHE CA C 13 58.002 0.027 . 1 2 . . . 629 PHE CA . 18928 1 101 . 1 1 24 24 PHE CB C 13 39.406 0.009 . 1 4 . . . 629 PHE CB . 18928 1 102 . 1 1 24 24 PHE N N 15 119.324 0.02 . 1 12 . . . 629 PHE N . 18928 1 103 . 1 1 25 25 PHE H H 1 7.997 0.003 . 1 8 . . . 630 PHE H . 18928 1 104 . 1 1 25 25 PHE C C 13 175.754 0.019 . 1 3 . . . 630 PHE C . 18928 1 105 . 1 1 25 25 PHE CA C 13 58.032 0.025 . 1 2 . . . 630 PHE CA . 18928 1 106 . 1 1 25 25 PHE CB C 13 39.684 0.009 . 1 4 . . . 630 PHE CB . 18928 1 107 . 1 1 25 25 PHE N N 15 120.611 0.023 . 1 8 . . . 630 PHE N . 18928 1 108 . 1 1 26 26 THR H H 1 8.05 0.002 . 1 11 . . . 631 THR H . 18928 1 109 . 1 1 26 26 THR C C 13 174.289 0.014 . 1 3 . . . 631 THR C . 18928 1 110 . 1 1 26 26 THR CA C 13 61.915 0.038 . 1 4 . . . 631 THR CA . 18928 1 111 . 1 1 26 26 THR CB C 13 69.769 0.045 . 1 4 . . . 631 THR CB . 18928 1 112 . 1 1 26 26 THR N N 15 115.803 0.017 . 1 11 . . . 631 THR N . 18928 1 113 . 1 1 27 27 ARG H H 1 8.255 0.002 . 1 12 . . . 632 ARG H . 18928 1 114 . 1 1 27 27 ARG C C 13 176.665 0.011 . 1 3 . . . 632 ARG C . 18928 1 115 . 1 1 27 27 ARG CA C 13 56.42 0.022 . 1 4 . . . 632 ARG CA . 18928 1 116 . 1 1 27 27 ARG CB C 13 30.649 0.025 . 1 4 . . . 632 ARG CB . 18928 1 117 . 1 1 27 27 ARG N N 15 123.289 0.015 . 1 12 . . . 632 ARG N . 18928 1 118 . 1 1 28 28 GLY H H 1 8.382 0.002 . 1 11 . . . 633 GLY H . 18928 1 119 . 1 1 28 28 GLY C C 13 173.661 0.013 . 1 3 . . . 633 GLY C . 18928 1 120 . 1 1 28 28 GLY CA C 13 45.128 0.001 . 1 5 . . . 633 GLY CA . 18928 1 121 . 1 1 28 28 GLY N N 15 109.796 0.011 . 1 11 . . . 633 GLY N . 18928 1 122 . 1 1 29 29 GLN H H 1 8.12 0.001 . 1 10 . . . 634 GLN H . 18928 1 123 . 1 1 29 29 GLN C C 13 173.858 0 . 1 1 . . . 634 GLN C . 18928 1 124 . 1 1 29 29 GLN CA C 13 53.518 0 . 1 1 . . . 634 GLN CA . 18928 1 125 . 1 1 29 29 GLN CB C 13 29.135 0 . 1 1 . . . 634 GLN CB . 18928 1 126 . 1 1 29 29 GLN N N 15 120.71 0.021 . 1 10 . . . 634 GLN N . 18928 1 127 . 1 1 30 30 PRO C C 13 176.555 0.013 . 1 2 . . . 635 PRO C . 18928 1 128 . 1 1 30 30 PRO CA C 13 63.12 0.026 . 1 3 . . . 635 PRO CA . 18928 1 129 . 1 1 30 30 PRO CB C 13 32.139 0.016 . 1 3 . . . 635 PRO CB . 18928 1 130 . 1 1 31 31 VAL H H 1 8.227 0.001 . 1 10 . . . 636 VAL H . 18928 1 131 . 1 1 31 31 VAL C C 13 175.965 0.016 . 1 3 . . . 636 VAL C . 18928 1 132 . 1 1 31 31 VAL CA C 13 62.278 0.018 . 1 3 . . . 636 VAL CA . 18928 1 133 . 1 1 31 31 VAL CB C 13 32.809 0.028 . 1 3 . . . 636 VAL CB . 18928 1 134 . 1 1 31 31 VAL N N 15 120.922 0.022 . 1 10 . . . 636 VAL N . 18928 1 135 . 1 1 32 32 LEU H H 1 8.307 0.001 . 1 12 . . . 637 LEU H . 18928 1 136 . 1 1 32 32 LEU C C 13 176.803 0.015 . 1 3 . . . 637 LEU C . 18928 1 137 . 1 1 32 32 LEU CA C 13 54.852 0.013 . 1 4 . . . 637 LEU CA . 18928 1 138 . 1 1 32 32 LEU CB C 13 42.585 0.015 . 1 4 . . . 637 LEU CB . 18928 1 139 . 1 1 32 32 LEU N N 15 126.596 0.017 . 1 12 . . . 637 LEU N . 18928 1 140 . 1 1 33 33 GLU H H 1 8.307 0.001 . 1 12 . . . 638 GLU H . 18928 1 141 . 1 1 33 33 GLU C C 13 173.813 0 . 1 1 . . . 638 GLU C . 18928 1 142 . 1 1 33 33 GLU CA C 13 54.214 0 . 1 1 . . . 638 GLU CA . 18928 1 143 . 1 1 33 33 GLU CB C 13 29.797 0 . 1 1 . . . 638 GLU CB . 18928 1 144 . 1 1 33 33 GLU N N 15 123.184 0.019 . 1 12 . . . 638 GLU N . 18928 1 145 . 1 1 35 35 PRO C C 13 176.819 0.001 . 1 2 . . . 640 PRO C . 18928 1 146 . 1 1 35 35 PRO CA C 13 63.218 0.035 . 1 3 . . . 640 PRO CA . 18928 1 147 . 1 1 35 35 PRO CB C 13 32.07 0.022 . 1 3 . . . 640 PRO CB . 18928 1 148 . 1 1 36 36 ASP H H 1 8.318 0.001 . 1 12 . . . 641 ASP H . 18928 1 149 . 1 1 36 36 ASP C C 13 176.317 0.014 . 1 3 . . . 641 ASP C . 18928 1 150 . 1 1 36 36 ASP CA C 13 54.534 0.011 . 1 4 . . . 641 ASP CA . 18928 1 151 . 1 1 36 36 ASP CB C 13 41.096 0.012 . 1 4 . . . 641 ASP CB . 18928 1 152 . 1 1 36 36 ASP N N 15 119.317 0.012 . 1 12 . . . 641 ASP N . 18928 1 153 . 1 1 37 37 GLN H H 1 8.191 0.001 . 1 12 . . . 642 GLN H . 18928 1 154 . 1 1 37 37 GLN C C 13 175.769 0.016 . 1 3 . . . 642 GLN C . 18928 1 155 . 1 1 37 37 GLN CA C 13 55.916 0.023 . 1 2 . . . 642 GLN CA . 18928 1 156 . 1 1 37 37 GLN CB C 13 29.559 0.015 . 1 3 . . . 642 GLN CB . 18928 1 157 . 1 1 37 37 GLN N N 15 119.772 0.013 . 1 12 . . . 642 GLN N . 18928 1 158 . 1 1 38 38 LEU H H 1 8.192 0.001 . 1 8 . . . 643 LEU H . 18928 1 159 . 1 1 38 38 LEU C C 13 177.146 0.009 . 1 3 . . . 643 LEU C . 18928 1 160 . 1 1 38 38 LEU CA C 13 55.499 0.028 . 1 3 . . . 643 LEU CA . 18928 1 161 . 1 1 38 38 LEU CB C 13 42.342 0.016 . 1 4 . . . 643 LEU CB . 18928 1 162 . 1 1 38 38 LEU N N 15 122.909 0.016 . 1 8 . . . 643 LEU N . 18928 1 163 . 1 1 39 39 VAL H H 1 8.065 0.001 . 1 12 . . . 644 VAL H . 18928 1 164 . 1 1 39 39 VAL C C 13 176.073 0.008 . 1 3 . . . 644 VAL C . 18928 1 165 . 1 1 39 39 VAL CA C 13 62.501 0.027 . 1 4 . . . 644 VAL CA . 18928 1 166 . 1 1 39 39 VAL CB C 13 32.714 0.01 . 1 4 . . . 644 VAL CB . 18928 1 167 . 1 1 39 39 VAL N N 15 122.027 0.017 . 1 12 . . . 644 VAL N . 18928 1 168 . 1 1 40 40 ILE H H 1 8.171 0.004 . 1 12 . . . 645 ILE H . 18928 1 169 . 1 1 40 40 ILE C C 13 175.79 0.007 . 1 3 . . . 645 ILE C . 18928 1 170 . 1 1 40 40 ILE CA C 13 60.955 0.021 . 1 4 . . . 645 ILE CA . 18928 1 171 . 1 1 40 40 ILE CB C 13 38.548 0.009 . 1 4 . . . 645 ILE CB . 18928 1 172 . 1 1 40 40 ILE N N 15 125.151 0.024 . 1 12 . . . 645 ILE N . 18928 1 173 . 1 1 41 41 ALA H H 1 8.299 0.001 . 1 12 . . . 646 ALA H . 18928 1 174 . 1 1 41 41 ALA C C 13 177.151 0.012 . 1 3 . . . 646 ALA C . 18928 1 175 . 1 1 41 41 ALA CA C 13 52.483 0.017 . 1 2 . . . 646 ALA CA . 18928 1 176 . 1 1 41 41 ALA CB C 13 19.568 0.039 . 1 4 . . . 646 ALA CB . 18928 1 177 . 1 1 41 41 ALA N N 15 127.854 0.02 . 1 12 . . . 646 ALA N . 18928 1 178 . 1 1 42 42 ASN H H 1 8.336 0.001 . 1 9 . . . 647 ASN H . 18928 1 179 . 1 1 42 42 ASN C C 13 175.241 0.009 . 1 3 . . . 647 ASN C . 18928 1 180 . 1 1 42 42 ASN CA C 13 53.253 0.011 . 1 3 . . . 647 ASN CA . 18928 1 181 . 1 1 42 42 ASN CB C 13 38.911 0.011 . 1 3 . . . 647 ASN CB . 18928 1 182 . 1 1 42 42 ASN N N 15 118.153 0.016 . 1 9 . . . 647 ASN N . 18928 1 183 . 1 1 43 43 ILE H H 1 8.04 0.001 . 1 10 . . . 648 ILE H . 18928 1 184 . 1 1 43 43 ILE C C 13 175.776 0.015 . 1 3 . . . 648 ILE C . 18928 1 185 . 1 1 43 43 ILE CA C 13 61.378 0.028 . 1 4 . . . 648 ILE CA . 18928 1 186 . 1 1 43 43 ILE CB C 13 39.035 0.017 . 1 3 . . . 648 ILE CB . 18928 1 187 . 1 1 43 43 ILE N N 15 120.684 0.016 . 1 10 . . . 648 ILE N . 18928 1 188 . 1 1 44 44 ASP H H 1 8.413 0.001 . 1 12 . . . 649 ASP H . 18928 1 189 . 1 1 44 44 ASP C C 13 176.244 0.004 . 1 2 . . . 649 ASP C . 18928 1 190 . 1 1 44 44 ASP CA C 13 54.417 0.015 . 1 4 . . . 649 ASP CA . 18928 1 191 . 1 1 44 44 ASP CB C 13 41.292 0.016 . 1 4 . . . 649 ASP CB . 18928 1 192 . 1 1 44 44 ASP N N 15 123.866 0.01 . 1 12 . . . 649 ASP N . 18928 1 193 . 1 1 45 45 GLN H H 1 8.297 0.001 . 1 11 . . . 650 GLN H . 18928 1 194 . 1 1 45 45 GLN C C 13 176.187 0.008 . 1 3 . . . 650 GLN C . 18928 1 195 . 1 1 45 45 GLN CA C 13 56.072 0.02 . 1 4 . . . 650 GLN CA . 18928 1 196 . 1 1 45 45 GLN CB C 13 29.304 0.038 . 1 4 . . . 650 GLN CB . 18928 1 197 . 1 1 45 45 GLN N N 15 121.3 0.019 . 1 11 . . . 650 GLN N . 18928 1 198 . 1 1 46 46 SER H H 1 8.395 0.001 . 1 12 . . . 651 SER H . 18928 1 199 . 1 1 46 46 SER C C 13 174.37 0.011 . 1 3 . . . 651 SER C . 18928 1 200 . 1 1 46 46 SER CA C 13 59.089 0.033 . 1 4 . . . 651 SER CA . 18928 1 201 . 1 1 46 46 SER CB C 13 63.777 0.033 . 1 4 . . . 651 SER CB . 18928 1 202 . 1 1 46 46 SER N N 15 116.869 0.009 . 1 12 . . . 651 SER N . 18928 1 203 . 1 1 47 47 ASP H H 1 8.256 0.002 . 1 12 . . . 652 ASP H . 18928 1 204 . 1 1 47 47 ASP C C 13 175.93 0.008 . 1 2 . . . 652 ASP C . 18928 1 205 . 1 1 47 47 ASP CA C 13 54.423 0.009 . 1 4 . . . 652 ASP CA . 18928 1 206 . 1 1 47 47 ASP CB C 13 41.002 0.012 . 1 4 . . . 652 ASP CB . 18928 1 207 . 1 1 47 47 ASP N N 15 121.678 0.011 . 1 12 . . . 652 ASP N . 18928 1 208 . 1 1 48 48 PHE H H 1 8.028 0.003 . 1 11 . . . 653 PHE H . 18928 1 209 . 1 1 48 48 PHE C C 13 175.815 0.025 . 1 3 . . . 653 PHE C . 18928 1 210 . 1 1 48 48 PHE CA C 13 57.839 0.011 . 1 3 . . . 653 PHE CA . 18928 1 211 . 1 1 48 48 PHE CB C 13 39.577 0.015 . 1 5 . . . 653 PHE CB . 18928 1 212 . 1 1 48 48 PHE N N 15 119.992 0.024 . 1 11 . . . 653 PHE N . 18928 1 213 . 1 1 49 49 GLU H H 1 8.298 0.002 . 1 11 . . . 654 GLU H . 18928 1 214 . 1 1 49 49 GLU C C 13 176.635 0.01 . 1 3 . . . 654 GLU C . 18928 1 215 . 1 1 49 49 GLU CA C 13 56.894 0.017 . 1 4 . . . 654 GLU CA . 18928 1 216 . 1 1 49 49 GLU CB C 13 30.218 0.032 . 1 4 . . . 654 GLU CB . 18928 1 217 . 1 1 49 49 GLU N N 15 122.584 0.011 . 1 11 . . . 654 GLU N . 18928 1 218 . 1 1 50 50 GLY H H 1 7.932 0.002 . 1 11 . . . 655 GLY H . 18928 1 219 . 1 1 50 50 GLY C C 13 174.01 0.01 . 1 3 . . . 655 GLY C . 18928 1 220 . 1 1 50 50 GLY CA C 13 45.356 0.005 . 1 4 . . . 655 GLY CA . 18928 1 221 . 1 1 50 50 GLY N N 15 109.216 0.015 . 1 11 . . . 655 GLY N . 18928 1 222 . 1 1 51 51 PHE H H 1 8.016 0.002 . 1 8 . . . 656 PHE H . 18928 1 223 . 1 1 51 51 PHE C C 13 175.697 0 . 1 1 . . . 656 PHE C . 18928 1 224 . 1 1 51 51 PHE CA C 13 58.032 0.025 . 1 3 . . . 656 PHE CA . 18928 1 225 . 1 1 51 51 PHE CB C 13 39.705 0.013 . 1 4 . . . 656 PHE CB . 18928 1 226 . 1 1 51 51 PHE N N 15 119.868 0.02 . 1 8 . . . 656 PHE N . 18928 1 227 . 1 1 52 52 GLU H H 1 8.424 0.003 . 1 10 . . . 657 GLU H . 18928 1 228 . 1 1 52 52 GLU C C 13 175.726 0.014 . 1 2 . . . 657 GLU C . 18928 1 229 . 1 1 52 52 GLU CA C 13 56.614 0.029 . 1 4 . . . 657 GLU CA . 18928 1 230 . 1 1 52 52 GLU CB C 13 30.255 0.034 . 1 4 . . . 657 GLU CB . 18928 1 231 . 1 1 52 52 GLU N N 15 121.893 0.014 . 1 10 . . . 657 GLU N . 18928 1 232 . 1 1 53 53 TYR H H 1 8.052 0.001 . 1 11 . . . 658 TYR H . 18928 1 233 . 1 1 53 53 TYR C C 13 175.42 0.007 . 1 3 . . . 658 TYR C . 18928 1 234 . 1 1 53 53 TYR CA C 13 58.046 0.033 . 1 3 . . . 658 TYR CA . 18928 1 235 . 1 1 53 53 TYR CB C 13 38.842 0.024 . 1 4 . . . 658 TYR CB . 18928 1 236 . 1 1 53 53 TYR N N 15 120.993 0.023 . 1 11 . . . 658 TYR N . 18928 1 237 . 1 1 54 54 VAL H H 1 7.81 0.001 . 1 11 . . . 659 VAL H . 18928 1 238 . 1 1 54 54 VAL C C 13 174.909 0.012 . 1 3 . . . 659 VAL C . 18928 1 239 . 1 1 54 54 VAL CA C 13 61.827 0 . 1 1 . . . 659 VAL CA . 18928 1 240 . 1 1 54 54 VAL CB C 13 33.112 0.007 . 1 2 . . . 659 VAL CB . 18928 1 241 . 1 1 54 54 VAL N N 15 122.523 0.021 . 1 11 . . . 659 VAL N . 18928 1 242 . 1 1 55 55 ASN H H 1 8.339 0.002 . 1 7 . . . 660 ASN H . 18928 1 243 . 1 1 55 55 ASN C C 13 173.868 0 . 1 1 . . . 660 ASN C . 18928 1 244 . 1 1 55 55 ASN CA C 13 51.182 0 . 1 1 . . . 660 ASN CA . 18928 1 245 . 1 1 55 55 ASN CB C 13 39.015 0 . 1 1 . . . 660 ASN CB . 18928 1 246 . 1 1 55 55 ASN N N 15 123.47 0.03 . 1 7 . . . 660 ASN N . 18928 1 247 . 1 1 56 56 PRO C C 13 177.043 0.015 . 1 2 . . . 661 PRO C . 18928 1 248 . 1 1 56 56 PRO CA C 13 63.766 0.032 . 1 3 . . . 661 PRO CA . 18928 1 249 . 1 1 56 56 PRO CB C 13 32.157 0.018 . 1 3 . . . 661 PRO CB . 18928 1 250 . 1 1 57 57 GLN H H 1 8.26 0.002 . 1 12 . . . 662 GLN H . 18928 1 251 . 1 1 57 57 GLN C C 13 175.847 0.017 . 1 3 . . . 662 GLN C . 18928 1 252 . 1 1 57 57 GLN CA C 13 56.276 0.018 . 1 3 . . . 662 GLN CA . 18928 1 253 . 1 1 57 57 GLN CB C 13 29.144 0.031 . 1 3 . . . 662 GLN CB . 18928 1 254 . 1 1 57 57 GLN N N 15 118.207 0.009 . 1 12 . . . 662 GLN N . 18928 1 255 . 1 1 58 58 PHE H H 1 7.942 0.002 . 1 10 . . . 663 PHE H . 18928 1 256 . 1 1 58 58 PHE C C 13 175.267 0.012 . 1 2 . . . 663 PHE C . 18928 1 257 . 1 1 58 58 PHE CA C 13 57.25 0.018 . 1 3 . . . 663 PHE CA . 18928 1 258 . 1 1 58 58 PHE CB C 13 39.587 0.009 . 1 3 . . . 663 PHE CB . 18928 1 259 . 1 1 58 58 PHE N N 15 119.679 0.022 . 1 10 . . . 663 PHE N . 18928 1 260 . 1 1 59 59 VAL H H 1 7.793 0.001 . 1 10 . . . 664 VAL H . 18928 1 261 . 1 1 59 59 VAL C C 13 175.204 0.011 . 1 3 . . . 664 VAL C . 18928 1 262 . 1 1 59 59 VAL CA C 13 62.127 0 . 1 1 . . . 664 VAL CA . 18928 1 263 . 1 1 59 59 VAL CB C 13 32.866 0 . 1 1 . . . 664 VAL CB . 18928 1 264 . 1 1 59 59 VAL N N 15 121.739 0.026 . 1 10 . . . 664 VAL N . 18928 1 265 . 1 1 60 60 HIS H H 1 8.353 0.002 . 1 6 . . . 665 HIS H . 18928 1 266 . 1 1 60 60 HIS C C 13 172.726 0 . 1 1 . . . 665 HIS C . 18928 1 267 . 1 1 60 60 HIS CA C 13 53.646 0 . 1 1 . . . 665 HIS CA . 18928 1 268 . 1 1 60 60 HIS CB C 13 29.371 0 . 1 1 . . . 665 HIS CB . 18928 1 269 . 1 1 60 60 HIS N N 15 123.39 0.016 . 1 6 . . . 665 HIS N . 18928 1 270 . 1 1 61 61 PRO C C 13 176.767 0.004 . 1 2 . . . 666 PRO C . 18928 1 271 . 1 1 61 61 PRO CA C 13 63.187 0.038 . 1 3 . . . 666 PRO CA . 18928 1 272 . 1 1 61 61 PRO CB C 13 32.271 0.022 . 1 3 . . . 666 PRO CB . 18928 1 273 . 1 1 62 62 ILE H H 1 8.39 0.002 . 1 12 . . . 667 ILE H . 18928 1 274 . 1 1 62 62 ILE C C 13 176.294 0.016 . 1 3 . . . 667 ILE C . 18928 1 275 . 1 1 62 62 ILE CA C 13 61.239 0.023 . 1 4 . . . 667 ILE CA . 18928 1 276 . 1 1 62 62 ILE CB C 13 38.684 0.018 . 1 4 . . . 667 ILE CB . 18928 1 277 . 1 1 62 62 ILE N N 15 121.559 0.014 . 1 12 . . . 667 ILE N . 18928 1 278 . 1 1 63 63 LEU H H 1 8.335 0.002 . 1 12 . . . 668 LEU H . 18928 1 279 . 1 1 63 63 LEU C C 13 177.158 0.012 . 1 3 . . . 668 LEU C . 18928 1 280 . 1 1 63 63 LEU CA C 13 54.966 0.017 . 1 4 . . . 668 LEU CA . 18928 1 281 . 1 1 63 63 LEU CB C 13 42.413 0.018 . 1 4 . . . 668 LEU CB . 18928 1 282 . 1 1 63 63 LEU N N 15 126.532 0.018 . 1 12 . . . 668 LEU N . 18928 1 283 . 1 1 64 64 GLN H H 1 8.413 0.001 . 1 11 . . . 669 GLN H . 18928 1 284 . 1 1 64 64 GLN C C 13 175.914 0.033 . 1 3 . . . 669 GLN C . 18928 1 285 . 1 1 64 64 GLN CA C 13 55.939 0.044 . 1 3 . . . 669 GLN CA . 18928 1 286 . 1 1 64 64 GLN CB C 13 29.513 0.044 . 1 3 . . . 669 GLN CB . 18928 1 287 . 1 1 64 64 GLN N N 15 121.871 0.022 . 1 11 . . . 669 GLN N . 18928 1 288 . 1 1 65 65 SER H H 1 8.285 0.004 . 1 11 . . . 670 SER H . 18928 1 289 . 1 1 65 65 SER C C 13 174.151 0.01 . 1 3 . . . 670 SER C . 18928 1 290 . 1 1 65 65 SER CA C 13 58.286 0.027 . 1 4 . . . 670 SER CA . 18928 1 291 . 1 1 65 65 SER CB C 13 63.815 0.031 . 1 4 . . . 670 SER CB . 18928 1 292 . 1 1 65 65 SER N N 15 116.847 0.039 . 1 11 . . . 670 SER N . 18928 1 293 . 1 1 66 66 ALA H H 1 8.34 0.001 . 1 12 . . . 671 ALA H . 18928 1 294 . 1 1 66 66 ALA C C 13 177.601 0.029 . 1 3 . . . 671 ALA C . 18928 1 295 . 1 1 66 66 ALA CA C 13 52.533 0.019 . 1 3 . . . 671 ALA CA . 18928 1 296 . 1 1 66 66 ALA CB C 13 19.414 0.046 . 1 4 . . . 671 ALA CB . 18928 1 297 . 1 1 66 66 ALA N N 15 126.078 0.006 . 1 12 . . . 671 ALA N . 18928 1 298 . 1 1 67 67 VAL H H 1 8.058 0.001 . 1 11 . . . 672 VAL H . 18928 1 299 . 1 1 67 67 VAL C C 13 176.088 0.01 . 1 3 . . . 672 VAL C . 18928 1 300 . 1 1 67 67 VAL CA C 13 62.306 0.025 . 1 4 . . . 672 VAL CA . 18928 1 301 . 1 1 67 67 VAL CB C 13 32.831 0.015 . 1 4 . . . 672 VAL CB . 18928 1 302 . 1 1 67 67 VAL N N 15 118.682 0.017 . 1 11 . . . 672 VAL N . 18928 1 stop_ save_