################################### # 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 26810 _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 '2D 1H-15N HSQC' . . . 26810 1 2 '3D CBCA(CO)NH' . . . 26810 1 3 '3D HNCACB' . . . 26810 1 4 '3D HNCO' . . . 26810 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 1 1 GLY C C 13 170.170 0.000 . . . . . . 586 G C . 26810 1 2 . 1 1 1 1 GLY CA C 13 43.325 0.040 . . . . . . 586 G CA . 26810 1 3 . 1 1 2 2 GLU H H 1 8.640 0.003 . . . . . . 587 E H . 26810 1 4 . 1 1 2 2 GLU C C 13 176.243 0.000 . . . . . . 587 E C . 26810 1 5 . 1 1 2 2 GLU CA C 13 56.565 0.022 . . . . . . 587 E CA . 26810 1 6 . 1 1 2 2 GLU CB C 13 30.457 0.047 . . . . . . 587 E CB . 26810 1 7 . 1 1 2 2 GLU N N 15 120.606 0.012 . . . . . . 587 E N . 26810 1 8 . 1 1 3 3 PHE H H 1 8.510 0.001 . . . . . . 588 F H . 26810 1 9 . 1 1 3 3 PHE C C 13 176.353 0.000 . . . . . . 588 F C . 26810 1 10 . 1 1 3 3 PHE CA C 13 57.831 0.023 . . . . . . 588 F CA . 26810 1 11 . 1 1 3 3 PHE CB C 13 39.395 0.038 . . . . . . 588 F CB . 26810 1 12 . 1 1 3 3 PHE N N 15 120.734 0.011 . . . . . . 588 F N . 26810 1 13 . 1 1 4 4 GLY H H 1 8.377 0.001 . . . . . . 589 G H . 26810 1 14 . 1 1 4 4 GLY C C 13 174.317 0.000 . . . . . . 589 G C . 26810 1 15 . 1 1 4 4 GLY CA C 13 45.278 0.035 . . . . . . 589 G CA . 26810 1 16 . 1 1 4 4 GLY N N 15 110.884 0.014 . . . . . . 589 G N . 26810 1 17 . 1 1 5 5 GLU H H 1 8.318 0.001 . . . . . . 590 E H . 26810 1 18 . 1 1 5 5 GLU C C 13 177.032 0.000 . . . . . . 590 E C . 26810 1 19 . 1 1 5 5 GLU CA C 13 56.973 0.019 . . . . . . 590 E CA . 26810 1 20 . 1 1 5 5 GLU CB C 13 30.164 0.047 . . . . . . 590 E CB . 26810 1 21 . 1 1 5 5 GLU N N 15 120.856 0.013 . . . . . . 590 E N . 26810 1 22 . 1 1 6 6 SER H H 1 8.396 0.001 . . . . . . 591 S H . 26810 1 23 . 1 1 6 6 SER C C 13 174.434 0.000 . . . . . . 591 S C . 26810 1 24 . 1 1 6 6 SER CA C 13 58.861 0.006 . . . . . . 591 S CA . 26810 1 25 . 1 1 6 6 SER CB C 13 63.632 0.023 . . . . . . 591 S CB . 26810 1 26 . 1 1 6 6 SER N N 15 116.164 0.013 . . . . . . 591 S N . 26810 1 27 . 1 1 7 7 ASP H H 1 8.252 0.001 . . . . . . 592 D H . 26810 1 28 . 1 1 7 7 ASP C C 13 176.424 0.000 . . . . . . 592 D C . 26810 1 29 . 1 1 7 7 ASP CA C 13 54.432 0.038 . . . . . . 592 D CA . 26810 1 30 . 1 1 7 7 ASP CB C 13 41.123 0.043 . . . . . . 592 D CB . 26810 1 31 . 1 1 7 7 ASP N N 15 121.989 0.011 . . . . . . 592 D N . 26810 1 32 . 1 1 8 8 ARG H H 1 8.184 0.001 . . . . . . 593 R H . 26810 1 33 . 1 1 8 8 ARG C C 13 176.532 0.000 . . . . . . 593 R C . 26810 1 34 . 1 1 8 8 ARG CA C 13 56.330 0.036 . . . . . . 593 R CA . 26810 1 35 . 1 1 8 8 ARG CB C 13 30.367 0.055 . . . . . . 593 R CB . 26810 1 36 . 1 1 8 8 ARG N N 15 121.219 0.028 . . . . . . 593 R N . 26810 1 37 . 1 1 9 9 ARG H H 1 8.208 0.001 . . . . . . 594 R H . 26810 1 38 . 1 1 9 9 ARG C C 13 176.241 0.000 . . . . . . 594 R C . 26810 1 39 . 1 1 9 9 ARG CA C 13 56.447 0.030 . . . . . . 594 R CA . 26810 1 40 . 1 1 9 9 ARG CB C 13 30.469 0.022 . . . . . . 594 R CB . 26810 1 41 . 1 1 9 9 ARG N N 15 120.693 0.015 . . . . . . 594 R N . 26810 1 42 . 1 1 10 10 HIS H H 1 8.370 0.001 . . . . . . 595 H H . 26810 1 43 . 1 1 10 10 HIS C C 13 174.430 0.000 . . . . . . 595 H C . 26810 1 44 . 1 1 10 10 HIS CA C 13 55.400 0.033 . . . . . . 595 H CA . 26810 1 45 . 1 1 10 10 HIS CB C 13 29.468 0.056 . . . . . . 595 H CB . 26810 1 46 . 1 1 10 10 HIS N N 15 118.972 0.012 . . . . . . 595 H N . 26810 1 47 . 1 1 11 11 SER H H 1 8.217 0.001 . . . . . . 596 S H . 26810 1 48 . 1 1 11 11 SER C C 13 174.008 0.000 . . . . . . 596 S C . 26810 1 49 . 1 1 11 11 SER CA C 13 58.190 0.003 . . . . . . 596 S CA . 26810 1 50 . 1 1 11 11 SER CB C 13 63.937 0.025 . . . . . . 596 S CB . 26810 1 51 . 1 1 11 11 SER N N 15 116.718 0.012 . . . . . . 596 S N . 26810 1 52 . 1 1 12 12 LYS H H 1 8.324 0.000 . . . . . . 597 K H . 26810 1 53 . 1 1 12 12 LYS C C 13 176.000 0.000 . . . . . . 597 K C . 26810 1 54 . 1 1 12 12 LYS CA C 13 56.078 0.025 . . . . . . 597 K CA . 26810 1 55 . 1 1 12 12 LYS CB C 13 33.546 0.053 . . . . . . 597 K CB . 26810 1 56 . 1 1 12 12 LYS N N 15 122.553 0.011 . . . . . . 597 K N . 26810 1 57 . 1 1 13 13 GLY H H 1 8.132 0.000 . . . . . . 598 G H . 26810 1 58 . 1 1 13 13 GLY C C 13 172.564 0.000 . . . . . . 598 G C . 26810 1 59 . 1 1 13 13 GLY CA C 13 45.268 0.039 . . . . . . 598 G CA . 26810 1 60 . 1 1 13 13 GLY N N 15 109.877 0.015 . . . . . . 598 G N . 26810 1 61 . 1 1 14 14 CYS H H 1 8.466 0.000 . . . . . . 599 C H . 26810 1 62 . 1 1 14 14 CYS C C 13 174.185 0.000 . . . . . . 599 C C . 26810 1 63 . 1 1 14 14 CYS CA C 13 57.047 0.026 . . . . . . 599 C CA . 26810 1 64 . 1 1 14 14 CYS CB C 13 34.830 0.050 . . . . . . 599 C CB . 26810 1 65 . 1 1 14 14 CYS N N 15 121.708 0.013 . . . . . . 599 C N . 26810 1 66 . 1 1 15 15 ASN H H 1 9.154 0.001 . . . . . . 600 N H . 26810 1 67 . 1 1 15 15 ASN HD21 H 1 7.588 0.000 . . . . . . 600 N HD21 . 26810 1 68 . 1 1 15 15 ASN HD22 H 1 6.729 0.000 . . . . . . 600 N HD22 . 26810 1 69 . 1 1 15 15 ASN C C 13 175.354 0.000 . . . . . . 600 N C . 26810 1 70 . 1 1 15 15 ASN CA C 13 52.436 0.029 . . . . . . 600 N CA . 26810 1 71 . 1 1 15 15 ASN CB C 13 39.798 0.050 . . . . . . 600 N CB . 26810 1 72 . 1 1 15 15 ASN N N 15 117.843 0.012 . . . . . . 600 N N . 26810 1 73 . 1 1 15 15 ASN ND2 N 15 112.311 0.118 . . . . . . 600 N ND2 . 26810 1 74 . 1 1 16 16 CYS H H 1 7.527 0.001 . . . . . . 601 C H . 26810 1 75 . 1 1 16 16 CYS C C 13 175.359 0.000 . . . . . . 601 C C . 26810 1 76 . 1 1 16 16 CYS CA C 13 60.879 0.014 . . . . . . 601 C CA . 26810 1 77 . 1 1 16 16 CYS CB C 13 32.412 0.054 . . . . . . 601 C CB . 26810 1 78 . 1 1 16 16 CYS N N 15 120.209 0.013 . . . . . . 601 C N . 26810 1 79 . 1 1 17 17 LYS H H 1 8.829 0.001 . . . . . . 602 K H . 26810 1 80 . 1 1 17 17 LYS C C 13 175.772 0.000 . . . . . . 602 K C . 26810 1 81 . 1 1 17 17 LYS CA C 13 55.094 0.058 . . . . . . 602 K CA . 26810 1 82 . 1 1 17 17 LYS CB C 13 32.452 0.048 . . . . . . 602 K CB . 26810 1 83 . 1 1 17 17 LYS N N 15 122.560 0.013 . . . . . . 602 K N . 26810 1 84 . 1 1 18 18 ARG H H 1 7.963 0.001 . . . . . . 603 R H . 26810 1 85 . 1 1 18 18 ARG C C 13 175.505 0.000 . . . . . . 603 R C . 26810 1 86 . 1 1 18 18 ARG CA C 13 57.064 0.016 . . . . . . 603 R CA . 26810 1 87 . 1 1 18 18 ARG CB C 13 29.735 0.049 . . . . . . 603 R CB . 26810 1 88 . 1 1 18 18 ARG N N 15 116.586 0.068 . . . . . . 603 R N . 26810 1 89 . 1 1 19 19 SER H H 1 7.991 0.001 . . . . . . 604 S H . 26810 1 90 . 1 1 19 19 SER C C 13 176.329 0.000 . . . . . . 604 S C . 26810 1 91 . 1 1 19 19 SER CA C 13 59.185 0.007 . . . . . . 604 S CA . 26810 1 92 . 1 1 19 19 SER CB C 13 63.633 0.016 . . . . . . 604 S CB . 26810 1 93 . 1 1 19 19 SER N N 15 111.455 0.013 . . . . . . 604 S N . 26810 1 94 . 1 1 20 20 GLY H H 1 9.023 0.001 . . . . . . 605 G H . 26810 1 95 . 1 1 20 20 GLY C C 13 173.722 0.000 . . . . . . 605 G C . 26810 1 96 . 1 1 20 20 GLY CA C 13 46.488 0.030 . . . . . . 605 G CA . 26810 1 97 . 1 1 20 20 GLY N N 15 113.797 0.014 . . . . . . 605 G N . 26810 1 98 . 1 1 21 21 CYS H H 1 8.272 0.001 . . . . . . 606 C H . 26810 1 99 . 1 1 21 21 CYS C C 13 171.559 0.000 . . . . . . 606 C C . 26810 1 100 . 1 1 21 21 CYS CA C 13 60.959 0.008 . . . . . . 606 C CA . 26810 1 101 . 1 1 21 21 CYS CB C 13 30.677 0.044 . . . . . . 606 C CB . 26810 1 102 . 1 1 21 21 CYS N N 15 111.056 0.018 . . . . . . 606 C N . 26810 1 103 . 1 1 22 22 LEU H H 1 6.859 0.001 . . . . . . 607 L H . 26810 1 104 . 1 1 22 22 LEU C C 13 175.437 0.000 . . . . . . 607 L C . 26810 1 105 . 1 1 22 22 LEU CA C 13 52.110 0.031 . . . . . . 607 L CA . 26810 1 106 . 1 1 22 22 LEU CB C 13 41.825 0.047 . . . . . . 607 L CB . 26810 1 107 . 1 1 22 22 LEU N N 15 112.954 0.012 . . . . . . 607 L N . 26810 1 108 . 1 1 23 23 LYS H H 1 6.346 0.001 . . . . . . 608 K H . 26810 1 109 . 1 1 23 23 LYS C C 13 176.311 0.000 . . . . . . 608 K C . 26810 1 110 . 1 1 23 23 LYS CA C 13 53.584 0.029 . . . . . . 608 K CA . 26810 1 111 . 1 1 23 23 LYS CB C 13 36.748 0.050 . . . . . . 608 K CB . 26810 1 112 . 1 1 23 23 LYS N N 15 113.440 0.012 . . . . . . 608 K N . 26810 1 113 . 1 1 24 24 ASN H H 1 8.593 0.001 . . . . . . 609 N H . 26810 1 114 . 1 1 24 24 ASN HD21 H 1 7.524 0.000 . . . . . . 609 N HD21 . 26810 1 115 . 1 1 24 24 ASN HD22 H 1 6.770 0.000 . . . . . . 609 N HD22 . 26810 1 116 . 1 1 24 24 ASN C C 13 174.000 0.000 . . . . . . 609 N C . 26810 1 117 . 1 1 24 24 ASN CA C 13 55.450 0.051 . . . . . . 609 N CA . 26810 1 118 . 1 1 24 24 ASN CB C 13 37.432 0.016 . . . . . . 609 N CB . 26810 1 119 . 1 1 24 24 ASN N N 15 117.623 0.014 . . . . . . 609 N N . 26810 1 120 . 1 1 24 24 ASN ND2 N 15 110.466 0.125 . . . . . . 609 N ND2 . 26810 1 121 . 1 1 25 25 TYR H H 1 6.600 0.001 . . . . . . 610 Y H . 26810 1 122 . 1 1 25 25 TYR C C 13 175.192 0.000 . . . . . . 610 Y C . 26810 1 123 . 1 1 25 25 TYR CA C 13 57.903 0.021 . . . . . . 610 Y CA . 26810 1 124 . 1 1 25 25 TYR CB C 13 37.404 0.055 . . . . . . 610 Y CB . 26810 1 125 . 1 1 25 25 TYR N N 15 114.361 0.014 . . . . . . 610 Y N . 26810 1 126 . 1 1 26 26 CYS H H 1 7.970 0.001 . . . . . . 611 C H . 26810 1 127 . 1 1 26 26 CYS C C 13 175.236 0.000 . . . . . . 611 C C . 26810 1 128 . 1 1 26 26 CYS CA C 13 59.817 0.001 . . . . . . 611 C CA . 26810 1 129 . 1 1 26 26 CYS CB C 13 30.643 0.045 . . . . . . 611 C CB . 26810 1 130 . 1 1 26 26 CYS N N 15 123.090 0.014 . . . . . . 611 C N . 26810 1 131 . 1 1 27 27 GLU H H 1 9.906 0.002 . . . . . . 612 E H . 26810 1 132 . 1 1 27 27 GLU C C 13 178.830 0.000 . . . . . . 612 E C . 26810 1 133 . 1 1 27 27 GLU CA C 13 60.781 0.021 . . . . . . 612 E CA . 26810 1 134 . 1 1 27 27 GLU CB C 13 29.553 0.062 . . . . . . 612 E CB . 26810 1 135 . 1 1 27 27 GLU N N 15 130.419 0.007 . . . . . . 612 E N . 26810 1 136 . 1 1 28 28 CYS H H 1 8.484 0.001 . . . . . . 613 C H . 26810 1 137 . 1 1 28 28 CYS C C 13 176.072 0.000 . . . . . . 613 C C . 26810 1 138 . 1 1 28 28 CYS CA C 13 62.543 0.022 . . . . . . 613 C CA . 26810 1 139 . 1 1 28 28 CYS CB C 13 29.149 0.072 . . . . . . 613 C CB . 26810 1 140 . 1 1 28 28 CYS N N 15 124.837 0.011 . . . . . . 613 C N . 26810 1 141 . 1 1 29 29 TYR H H 1 8.054 0.000 . . . . . . 614 Y H . 26810 1 142 . 1 1 29 29 TYR C C 13 181.252 0.000 . . . . . . 614 Y C . 26810 1 143 . 1 1 29 29 TYR CA C 13 62.398 0.038 . . . . . . 614 Y CA . 26810 1 144 . 1 1 29 29 TYR CB C 13 37.715 0.041 . . . . . . 614 Y CB . 26810 1 145 . 1 1 29 29 TYR N N 15 124.420 0.012 . . . . . . 614 Y N . 26810 1 146 . 1 1 30 30 GLU H H 1 9.097 0.001 . . . . . . 615 E H . 26810 1 147 . 1 1 30 30 GLU C C 13 177.206 0.000 . . . . . . 615 E C . 26810 1 148 . 1 1 30 30 GLU CA C 13 59.371 0.013 . . . . . . 615 E CA . 26810 1 149 . 1 1 30 30 GLU CB C 13 29.242 0.049 . . . . . . 615 E CB . 26810 1 150 . 1 1 30 30 GLU N N 15 120.517 0.010 . . . . . . 615 E N . 26810 1 151 . 1 1 31 31 ALA H H 1 7.152 0.000 . . . . . . 616 A H . 26810 1 152 . 1 1 31 31 ALA C C 13 175.454 0.000 . . . . . . 616 A C . 26810 1 153 . 1 1 31 31 ALA CA C 13 51.873 0.008 . . . . . . 616 A CA . 26810 1 154 . 1 1 31 31 ALA CB C 13 18.779 0.054 . . . . . . 616 A CB . 26810 1 155 . 1 1 31 31 ALA N N 15 119.572 0.013 . . . . . . 616 A N . 26810 1 156 . 1 1 32 32 LYS H H 1 7.893 0.001 . . . . . . 617 K H . 26810 1 157 . 1 1 32 32 LYS C C 13 175.858 0.000 . . . . . . 617 K C . 26810 1 158 . 1 1 32 32 LYS CA C 13 56.305 0.025 . . . . . . 617 K CA . 26810 1 159 . 1 1 32 32 LYS CB C 13 28.455 0.042 . . . . . . 617 K CB . 26810 1 160 . 1 1 32 32 LYS N N 15 114.376 0.013 . . . . . . 617 K N . 26810 1 161 . 1 1 33 33 ILE H H 1 7.799 0.001 . . . . . . 618 I H . 26810 1 162 . 1 1 33 33 ILE C C 13 175.563 0.000 . . . . . . 618 I C . 26810 1 163 . 1 1 33 33 ILE CA C 13 59.190 0.026 . . . . . . 618 I CA . 26810 1 164 . 1 1 33 33 ILE CB C 13 41.648 0.030 . . . . . . 618 I CB . 26810 1 165 . 1 1 33 33 ILE N N 15 113.645 0.014 . . . . . . 618 I N . 26810 1 166 . 1 1 34 34 MET H H 1 8.153 0.001 . . . . . . 619 M H . 26810 1 167 . 1 1 34 34 MET C C 13 178.431 0.000 . . . . . . 619 M C . 26810 1 168 . 1 1 34 34 MET CA C 13 54.939 0.043 . . . . . . 619 M CA . 26810 1 169 . 1 1 34 34 MET CB C 13 33.814 0.110 . . . . . . 619 M CB . 26810 1 170 . 1 1 34 34 MET N N 15 119.444 0.013 . . . . . . 619 M N . 26810 1 171 . 1 1 35 35 CYS H H 1 8.103 0.000 . . . . . . 620 C H . 26810 1 172 . 1 1 35 35 CYS C C 13 174.209 0.000 . . . . . . 620 C C . 26810 1 173 . 1 1 35 35 CYS CA C 13 61.458 0.022 . . . . . . 620 C CA . 26810 1 174 . 1 1 35 35 CYS CB C 13 33.686 0.055 . . . . . . 620 C CB . 26810 1 175 . 1 1 35 35 CYS N N 15 120.945 0.014 . . . . . . 620 C N . 26810 1 176 . 1 1 36 36 SER H H 1 9.388 0.001 . . . . . . 621 S H . 26810 1 177 . 1 1 36 36 SER C C 13 176.222 0.000 . . . . . . 621 S C . 26810 1 178 . 1 1 36 36 SER CA C 13 57.795 0.009 . . . . . . 621 S CA . 26810 1 179 . 1 1 36 36 SER CB C 13 66.904 0.020 . . . . . . 621 S CB . 26810 1 180 . 1 1 36 36 SER N N 15 119.467 0.010 . . . . . . 621 S N . 26810 1 181 . 1 1 37 37 SER H H 1 8.820 0.001 . . . . . . 622 S H . 26810 1 182 . 1 1 37 37 SER C C 13 174.854 0.000 . . . . . . 622 S C . 26810 1 183 . 1 1 37 37 SER CA C 13 61.035 0.052 . . . . . . 622 S CA . 26810 1 184 . 1 1 37 37 SER CB C 13 62.840 0.010 . . . . . . 622 S CB . 26810 1 185 . 1 1 37 37 SER N N 15 115.822 0.014 . . . . . . 622 S N . 26810 1 186 . 1 1 38 38 ILE H H 1 7.345 0.001 . . . . . . 623 I H . 26810 1 187 . 1 1 38 38 ILE C C 13 177.188 0.000 . . . . . . 623 I C . 26810 1 188 . 1 1 38 38 ILE CA C 13 61.491 0.018 . . . . . . 623 I CA . 26810 1 189 . 1 1 38 38 ILE CB C 13 38.222 0.036 . . . . . . 623 I CB . 26810 1 190 . 1 1 38 38 ILE N N 15 114.973 0.013 . . . . . . 623 I N . 26810 1 191 . 1 1 39 39 CYS H H 1 7.807 0.001 . . . . . . 624 C H . 26810 1 192 . 1 1 39 39 CYS C C 13 176.075 0.000 . . . . . . 624 C C . 26810 1 193 . 1 1 39 39 CYS CA C 13 62.828 0.027 . . . . . . 624 C CA . 26810 1 194 . 1 1 39 39 CYS CB C 13 32.085 0.053 . . . . . . 624 C CB . 26810 1 195 . 1 1 39 39 CYS N N 15 123.747 0.011 . . . . . . 624 C N . 26810 1 196 . 1 1 40 40 LYS H H 1 8.728 0.001 . . . . . . 625 K H . 26810 1 197 . 1 1 40 40 LYS C C 13 175.578 0.000 . . . . . . 625 K C . 26810 1 198 . 1 1 40 40 LYS CA C 13 54.302 0.033 . . . . . . 625 K CA . 26810 1 199 . 1 1 40 40 LYS CB C 13 31.861 0.083 . . . . . . 625 K CB . 26810 1 200 . 1 1 40 40 LYS N N 15 122.462 0.011 . . . . . . 625 K N . 26810 1 201 . 1 1 41 41 CYS H H 1 7.456 0.000 . . . . . . 626 C H . 26810 1 202 . 1 1 41 41 CYS C C 13 174.992 0.000 . . . . . . 626 C C . 26810 1 203 . 1 1 41 41 CYS CA C 13 55.191 0.036 . . . . . . 626 C CA . 26810 1 204 . 1 1 41 41 CYS CB C 13 33.851 0.054 . . . . . . 626 C CB . 26810 1 205 . 1 1 41 41 CYS N N 15 119.301 0.012 . . . . . . 626 C N . 26810 1 206 . 1 1 42 42 ILE H H 1 8.050 0.001 . . . . . . 627 I H . 26810 1 207 . 1 1 42 42 ILE C C 13 177.067 0.000 . . . . . . 627 I C . 26810 1 208 . 1 1 42 42 ILE CA C 13 59.504 0.022 . . . . . . 627 I CA . 26810 1 209 . 1 1 42 42 ILE CB C 13 41.343 0.032 . . . . . . 627 I CB . 26810 1 210 . 1 1 42 42 ILE N N 15 116.697 0.013 . . . . . . 627 I N . 26810 1 211 . 1 1 43 43 GLY H H 1 8.963 0.001 . . . . . . 628 G H . 26810 1 212 . 1 1 43 43 GLY C C 13 174.088 0.000 . . . . . . 628 G C . 26810 1 213 . 1 1 43 43 GLY CA C 13 46.391 0.038 . . . . . . 628 G CA . 26810 1 214 . 1 1 43 43 GLY N N 15 117.760 0.010 . . . . . . 628 G N . 26810 1 215 . 1 1 44 44 CYS H H 1 7.926 0.001 . . . . . . 629 C H . 26810 1 216 . 1 1 44 44 CYS C C 13 177.702 0.000 . . . . . . 629 C C . 26810 1 217 . 1 1 44 44 CYS CA C 13 63.207 0.030 . . . . . . 629 C CA . 26810 1 218 . 1 1 44 44 CYS CB C 13 33.421 0.058 . . . . . . 629 C CB . 26810 1 219 . 1 1 44 44 CYS N N 15 120.838 0.015 . . . . . . 629 C N . 26810 1 220 . 1 1 45 45 LYS H H 1 8.708 0.001 . . . . . . 630 K H . 26810 1 221 . 1 1 45 45 LYS C C 13 175.683 0.000 . . . . . . 630 K C . 26810 1 222 . 1 1 45 45 LYS CA C 13 55.420 0.035 . . . . . . 630 K CA . 26810 1 223 . 1 1 45 45 LYS CB C 13 33.665 0.045 . . . . . . 630 K CB . 26810 1 224 . 1 1 45 45 LYS N N 15 126.191 0.011 . . . . . . 630 K N . 26810 1 225 . 1 1 46 46 ASN H H 1 10.204 0.001 . . . . . . 631 N H . 26810 1 226 . 1 1 46 46 ASN HD21 H 1 7.394 0.001 . . . . . . 631 N HD21 . 26810 1 227 . 1 1 46 46 ASN HD22 H 1 7.015 0.000 . . . . . . 631 N HD22 . 26810 1 228 . 1 1 46 46 ASN C C 13 172.487 0.000 . . . . . . 631 N C . 26810 1 229 . 1 1 46 46 ASN CA C 13 52.132 0.042 . . . . . . 631 N CA . 26810 1 230 . 1 1 46 46 ASN CB C 13 39.551 0.046 . . . . . . 631 N CB . 26810 1 231 . 1 1 46 46 ASN N N 15 129.684 0.009 . . . . . . 631 N N . 26810 1 232 . 1 1 46 46 ASN ND2 N 15 109.924 0.158 . . . . . . 631 N ND2 . 26810 1 233 . 1 1 47 47 PHE H H 1 6.834 0.001 . . . . . . 632 F H . 26810 1 234 . 1 1 47 47 PHE C C 13 176.228 0.000 . . . . . . 632 F C . 26810 1 235 . 1 1 47 47 PHE CA C 13 55.516 0.042 . . . . . . 632 F CA . 26810 1 236 . 1 1 47 47 PHE CB C 13 40.880 0.043 . . . . . . 632 F CB . 26810 1 237 . 1 1 47 47 PHE N N 15 114.082 0.022 . . . . . . 632 F N . 26810 1 238 . 1 1 48 48 GLU H H 1 8.961 0.001 . . . . . . 633 E H . 26810 1 239 . 1 1 48 48 GLU C C 13 177.579 0.000 . . . . . . 633 E C . 26810 1 240 . 1 1 48 48 GLU CA C 13 59.653 0.009 . . . . . . 633 E CA . 26810 1 241 . 1 1 48 48 GLU CB C 13 30.026 0.044 . . . . . . 633 E CB . 26810 1 242 . 1 1 48 48 GLU N N 15 123.758 0.011 . . . . . . 633 E N . 26810 1 243 . 1 1 49 49 GLU H H 1 8.763 0.001 . . . . . . 634 E H . 26810 1 244 . 1 1 49 49 GLU C C 13 175.546 0.000 . . . . . . 634 E C . 26810 1 245 . 1 1 49 49 GLU CA C 13 56.343 0.026 . . . . . . 634 E CA . 26810 1 246 . 1 1 49 49 GLU CB C 13 28.794 0.047 . . . . . . 634 E CB . 26810 1 247 . 1 1 49 49 GLU N N 15 117.935 0.017 . . . . . . 634 E N . 26810 1 248 . 1 1 50 50 SER H H 1 7.135 0.001 . . . . . . 635 S H . 26810 1 249 . 1 1 50 50 SER CA C 13 54.492 0.000 . . . . . . 635 S CA . 26810 1 250 . 1 1 50 50 SER CB C 13 63.958 0.000 . . . . . . 635 S CB . 26810 1 251 . 1 1 50 50 SER N N 15 116.787 0.013 . . . . . . 635 S N . 26810 1 252 . 1 1 51 51 PRO C C 13 178.960 0.000 . . . . . . 636 P C . 26810 1 253 . 1 1 51 51 PRO CA C 13 64.974 0.036 . . . . . . 636 P CA . 26810 1 254 . 1 1 51 51 PRO CB C 13 32.023 0.051 . . . . . . 636 P CB . 26810 1 255 . 1 1 52 52 GLU H H 1 8.646 0.000 . . . . . . 637 E H . 26810 1 256 . 1 1 52 52 GLU C C 13 178.258 0.000 . . . . . . 637 E C . 26810 1 257 . 1 1 52 52 GLU CA C 13 59.471 0.014 . . . . . . 637 E CA . 26810 1 258 . 1 1 52 52 GLU CB C 13 29.700 0.044 . . . . . . 637 E CB . 26810 1 259 . 1 1 52 52 GLU N N 15 118.001 0.012 . . . . . . 637 E N . 26810 1 260 . 1 1 53 53 ARG H H 1 7.532 0.001 . . . . . . 638 R H . 26810 1 261 . 1 1 53 53 ARG C C 13 177.922 0.000 . . . . . . 638 R C . 26810 1 262 . 1 1 53 53 ARG CA C 13 58.534 0.026 . . . . . . 638 R CA . 26810 1 263 . 1 1 53 53 ARG CB C 13 30.132 0.036 . . . . . . 638 R CB . 26810 1 264 . 1 1 53 53 ARG N N 15 119.941 0.015 . . . . . . 638 R N . 26810 1 265 . 1 1 54 54 LYS H H 1 7.960 0.001 . . . . . . 639 K H . 26810 1 266 . 1 1 54 54 LYS C C 13 178.669 0.000 . . . . . . 639 K C . 26810 1 267 . 1 1 54 54 LYS CA C 13 59.427 0.018 . . . . . . 639 K CA . 26810 1 268 . 1 1 54 54 LYS CB C 13 32.524 0.044 . . . . . . 639 K CB . 26810 1 269 . 1 1 54 54 LYS N N 15 118.791 0.014 . . . . . . 639 K N . 26810 1 270 . 1 1 55 55 THR H H 1 8.088 0.001 . . . . . . 640 T H . 26810 1 271 . 1 1 55 55 THR C C 13 175.914 0.000 . . . . . . 640 T C . 26810 1 272 . 1 1 55 55 THR CA C 13 64.854 0.017 . . . . . . 640 T CA . 26810 1 273 . 1 1 55 55 THR CB C 13 69.153 0.002 . . . . . . 640 T CB . 26810 1 274 . 1 1 55 55 THR N N 15 114.587 0.013 . . . . . . 640 T N . 26810 1 275 . 1 1 56 56 LEU H H 1 7.610 0.001 . . . . . . 641 L H . 26810 1 276 . 1 1 56 56 LEU C C 13 178.129 0.000 . . . . . . 641 L C . 26810 1 277 . 1 1 56 56 LEU CA C 13 56.537 0.042 . . . . . . 641 L CA . 26810 1 278 . 1 1 56 56 LEU CB C 13 42.327 0.049 . . . . . . 641 L CB . 26810 1 279 . 1 1 56 56 LEU N N 15 122.343 0.015 . . . . . . 641 L N . 26810 1 280 . 1 1 57 57 MET H H 1 7.878 0.000 . . . . . . 642 M H . 26810 1 281 . 1 1 57 57 MET C C 13 176.124 0.000 . . . . . . 642 M C . 26810 1 282 . 1 1 57 57 MET CA C 13 55.972 0.072 . . . . . . 642 M CA . 26810 1 283 . 1 1 57 57 MET CB C 13 32.605 0.114 . . . . . . 642 M CB . 26810 1 284 . 1 1 57 57 MET N N 15 117.501 0.013 . . . . . . 642 M N . 26810 1 285 . 1 1 58 58 HIS H H 1 7.989 0.001 . . . . . . 643 H H . 26810 1 286 . 1 1 58 58 HIS C C 13 174.428 0.000 . . . . . . 643 H C . 26810 1 287 . 1 1 58 58 HIS CA C 13 55.774 0.051 . . . . . . 643 H CA . 26810 1 288 . 1 1 58 58 HIS CB C 13 28.285 0.049 . . . . . . 643 H CB . 26810 1 289 . 1 1 58 58 HIS N N 15 117.409 0.016 . . . . . . 643 H N . 26810 1 290 . 1 1 59 59 LEU H H 1 8.097 0.001 . . . . . . 644 L H . 26810 1 291 . 1 1 59 59 LEU C C 13 176.816 0.000 . . . . . . 644 L C . 26810 1 292 . 1 1 59 59 LEU CA C 13 55.327 0.074 . . . . . . 644 L CA . 26810 1 293 . 1 1 59 59 LEU CB C 13 42.431 0.045 . . . . . . 644 L CB . 26810 1 294 . 1 1 59 59 LEU N N 15 122.313 0.013 . . . . . . 644 L N . 26810 1 295 . 1 1 60 60 ALA H H 1 8.142 0.001 . . . . . . 645 A H . 26810 1 296 . 1 1 60 60 ALA C C 13 176.290 0.000 . . . . . . 645 A C . 26810 1 297 . 1 1 60 60 ALA CA C 13 52.123 0.012 . . . . . . 645 A CA . 26810 1 298 . 1 1 60 60 ALA CB C 13 19.598 0.055 . . . . . . 645 A CB . 26810 1 299 . 1 1 60 60 ALA N N 15 124.250 0.009 . . . . . . 645 A N . 26810 1 300 . 1 1 61 61 ASP H H 1 7.807 0.000 . . . . . . 646 D H . 26810 1 301 . 1 1 61 61 ASP CA C 13 55.927 0.000 . . . . . . 646 D CA . 26810 1 302 . 1 1 61 61 ASP CB C 13 42.008 0.000 . . . . . . 646 D CB . 26810 1 303 . 1 1 61 61 ASP N N 15 125.201 0.009 . . . . . . 646 D N . 26810 1 stop_ save_