################################### # 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 27884 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27884 1 2 '3D HNCO' . . . 27884 1 3 '3D HNCACB' . . . 27884 1 4 '3D HNCOCACB' . . . 27884 1 5 '3D IPAP-(H)CANCO' . . . 27884 1 6 '3D IPAP-(H)CBCACON' . . . 27884 1 7 '2D IPAP-NCO' . . . 27884 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 $CCPNMR . . 27884 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.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 3 3 GLU CA C 13 62.568 0.000 . 1 . . . . . 3 GLU CA . 27884 1 2 . 1 1 3 3 GLU CB C 13 34.348 0.000 . 1 . . . . . 3 GLU CB . 27884 1 3 . 1 1 4 4 SER H H 1 8.549 0.001 . 1 . . . . . 4 SER H . 27884 1 4 . 1 1 4 4 SER CA C 13 58.578 0.000 . 1 . . . . . 4 SER CA . 27884 1 5 . 1 1 4 4 SER CB C 13 63.998 0.000 . 1 . . . . . 4 SER CB . 27884 1 6 . 1 1 4 4 SER N N 15 116.742 0.010 . 1 . . . . . 4 SER N . 27884 1 7 . 1 1 6 6 SER C C 13 174.763 0.010 . 1 . . . . . 6 SER C . 27884 1 8 . 1 1 6 6 SER CA C 13 58.551 0.000 . 1 . . . . . 6 SER CA . 27884 1 9 . 1 1 6 6 SER CB C 13 63.919 0.000 . 1 . . . . . 6 SER CB . 27884 1 10 . 1 1 7 7 LYS H H 1 8.327 0.000 . 1 . . . . . 7 LYS H . 27884 1 11 . 1 1 7 7 LYS CA C 13 56.576 0.000 . 1 . . . . . 7 LYS CA . 27884 1 12 . 1 1 7 7 LYS N N 15 123.209 0.032 . 1 . . . . . 7 LYS N . 27884 1 13 . 1 1 9 9 SER C C 13 174.126 0.005 . 1 . . . . . 9 SER C . 27884 1 14 . 1 1 9 9 SER CA C 13 58.328 0.000 . 1 . . . . . 9 SER CA . 27884 1 15 . 1 1 9 9 SER CB C 13 63.928 0.000 . 1 . . . . . 9 SER CB . 27884 1 16 . 1 1 10 10 GLN H H 1 8.282 0.001 . 1 . . . . . 10 GLN H . 27884 1 17 . 1 1 10 10 GLN C C 13 173.954 0.001 . 1 . . . . . 10 GLN C . 27884 1 18 . 1 1 10 10 GLN CA C 13 53.851 0.000 . 1 . . . . . 10 GLN CA . 27884 1 19 . 1 1 10 10 GLN CB C 13 29.120 0.000 . 1 . . . . . 10 GLN CB . 27884 1 20 . 1 1 10 10 GLN N N 15 122.883 0.033 . 1 . . . . . 10 GLN N . 27884 1 21 . 1 1 11 11 PRO C C 13 176.959 0.002 . 1 . . . . . 11 PRO C . 27884 1 22 . 1 1 11 11 PRO CA C 13 63.223 0.016 . 1 . . . . . 11 PRO CA . 27884 1 23 . 1 1 11 11 PRO CD C 13 50.732 0.000 . 1 . . . . . 11 PRO CD . 27884 1 24 . 1 1 11 11 PRO N N 15 137.408 0.027 . 1 . . . . . 11 PRO N . 27884 1 25 . 1 1 12 12 LEU H H 1 8.361 0.000 . 1 . . . . . 12 LEU H . 27884 1 26 . 1 1 12 12 LEU CA C 13 55.271 0.000 . 1 . . . . . 12 LEU CA . 27884 1 27 . 1 1 12 12 LEU CB C 13 42.348 0.000 . 1 . . . . . 12 LEU CB . 27884 1 28 . 1 1 12 12 LEU N N 15 122.504 0.041 . 1 . . . . . 12 LEU N . 27884 1 29 . 1 1 13 13 ALA H H 1 8.301 0.000 . 1 . . . . . 13 ALA H . 27884 1 30 . 1 1 13 13 ALA C C 13 177.830 0.001 . 1 . . . . . 13 ALA C . 27884 1 31 . 1 1 13 13 ALA CA C 13 52.600 0.032 . 1 . . . . . 13 ALA CA . 27884 1 32 . 1 1 13 13 ALA CB C 13 19.406 0.000 . 1 . . . . . 13 ALA CB . 27884 1 33 . 1 1 13 13 ALA N N 15 124.946 0.000 . 1 . . . . . 13 ALA N . 27884 1 34 . 1 1 14 14 SER H H 1 8.229 0.001 . 1 . . . . . 14 SER H . 27884 1 35 . 1 1 14 14 SER CA C 13 58.344 0.006 . 1 . . . . . 14 SER CA . 27884 1 36 . 1 1 14 14 SER CB C 13 63.886 0.000 . 1 . . . . . 14 SER CB . 27884 1 37 . 1 1 14 14 SER N N 15 115.075 0.036 . 1 . . . . . 14 SER N . 27884 1 38 . 1 1 17 17 GLU H H 1 8.452 0.000 . 1 . . . . . 17 GLU H . 27884 1 39 . 1 1 17 17 GLU C C 13 176.740 0.005 . 1 . . . . . 17 GLU C . 27884 1 40 . 1 1 17 17 GLU CB C 13 30.469 0.000 . 1 . . . . . 17 GLU CB . 27884 1 41 . 1 1 17 17 GLU N N 15 122.624 0.000 . 1 . . . . . 17 GLU N . 27884 1 42 . 1 1 18 18 LYS H H 1 8.422 0.000 . 1 . . . . . 18 LYS H . 27884 1 43 . 1 1 18 18 LYS C C 13 176.528 0.010 . 1 . . . . . 18 LYS C . 27884 1 44 . 1 1 18 18 LYS CA C 13 56.527 0.073 . 1 . . . . . 18 LYS CA . 27884 1 45 . 1 1 18 18 LYS CB C 13 32.994 0.015 . 1 . . . . . 18 LYS CB . 27884 1 46 . 1 1 18 18 LYS N N 15 122.165 0.015 . 1 . . . . . 18 LYS N . 27884 1 47 . 1 1 19 19 ASP H H 1 8.426 0.003 . 1 . . . . . 19 ASP H . 27884 1 48 . 1 1 19 19 ASP C C 13 176.971 0.002 . 1 . . . . . 19 ASP C . 27884 1 49 . 1 1 19 19 ASP CA C 13 54.554 0.032 . 1 . . . . . 19 ASP CA . 27884 1 50 . 1 1 19 19 ASP CB C 13 41.350 0.027 . 1 . . . . . 19 ASP CB . 27884 1 51 . 1 1 19 19 ASP N N 15 121.387 0.045 . 1 . . . . . 19 ASP N . 27884 1 52 . 1 1 20 20 GLY H H 1 8.455 0.000 . 1 . . . . . 20 GLY H . 27884 1 53 . 1 1 20 20 GLY C C 13 175.009 0.001 . 1 . . . . . 20 GLY C . 27884 1 54 . 1 1 20 20 GLY CA C 13 45.736 0.005 . 1 . . . . . 20 GLY CA . 27884 1 55 . 1 1 20 20 GLY N N 15 109.721 0.023 . 1 . . . . . 20 GLY N . 27884 1 56 . 1 1 21 21 THR H H 1 8.163 0.000 . 1 . . . . . 21 THR H . 27884 1 57 . 1 1 21 21 THR C C 13 175.101 0.003 . 1 . . . . . 21 THR C . 27884 1 58 . 1 1 21 21 THR CA C 13 62.729 0.034 . 1 . . . . . 21 THR CA . 27884 1 59 . 1 1 21 21 THR CB C 13 69.785 0.015 . 1 . . . . . 21 THR CB . 27884 1 60 . 1 1 21 21 THR N N 15 113.658 0.021 . 1 . . . . . 21 THR N . 27884 1 61 . 1 1 22 22 GLU H H 1 8.567 0.001 . 1 . . . . . 22 GLU H . 27884 1 62 . 1 1 22 22 GLU C C 13 176.646 0.000 . 1 . . . . . 22 GLU C . 27884 1 63 . 1 1 22 22 GLU CA C 13 57.052 0.000 . 1 . . . . . 22 GLU CA . 27884 1 64 . 1 1 22 22 GLU CB C 13 30.056 0.000 . 1 . . . . . 22 GLU CB . 27884 1 65 . 1 1 22 22 GLU N N 15 123.162 0.042 . 1 . . . . . 22 GLU N . 27884 1 66 . 1 1 23 23 LYS H H 1 8.309 0.000 . 1 . . . . . 23 LYS H . 27884 1 67 . 1 1 23 23 LYS CA C 13 56.402 0.000 . 1 . . . . . 23 LYS CA . 27884 1 68 . 1 1 23 23 LYS CB C 13 33.057 0.000 . 1 . . . . . 23 LYS CB . 27884 1 69 . 1 1 23 23 LYS N N 15 122.434 0.007 . 1 . . . . . 23 LYS N . 27884 1 70 . 1 1 25 25 GLY C C 13 174.256 0.002 . 1 . . . . . 25 GLY C . 27884 1 71 . 1 1 25 25 GLY CA C 13 45.386 0.000 . 1 . . . . . 25 GLY CA . 27884 1 72 . 1 1 26 26 ARG H H 1 8.271 0.006 . 1 . . . . . 26 ARG H . 27884 1 73 . 1 1 26 26 ARG CA C 13 56.788 0.000 . 1 . . . . . 26 ARG CA . 27884 1 74 . 1 1 26 26 ARG CB C 13 33.115 0.000 . 1 . . . . . 26 ARG CB . 27884 1 75 . 1 1 26 26 ARG N N 15 120.665 0.009 . 1 . . . . . 26 ARG N . 27884 1 76 . 1 1 27 27 GLY H H 1 8.289 0.000 . 1 . . . . . 27 GLY H . 27884 1 77 . 1 1 27 27 GLY C C 13 173.723 0.008 . 1 . . . . . 27 GLY C . 27884 1 78 . 1 1 27 27 GLY CA C 13 45.173 0.000 . 1 . . . . . 27 GLY CA . 27884 1 79 . 1 1 28 28 ARG H H 1 8.186 0.002 . 1 . . . . . 28 ARG H . 27884 1 80 . 1 1 28 28 ARG CA C 13 53.964 0.000 . 1 . . . . . 28 ARG CA . 27884 1 81 . 1 1 28 28 ARG CB C 13 30.187 0.000 . 1 . . . . . 28 ARG CB . 27884 1 82 . 1 1 28 28 ARG N N 15 121.625 0.011 . 1 . . . . . 28 ARG N . 27884 1 83 . 1 1 30 30 ARG H H 1 8.514 0.000 . 1 . . . . . 30 ARG H . 27884 1 84 . 1 1 30 30 ARG N N 15 122.235 0.000 . 1 . . . . . 30 ARG N . 27884 1 85 . 1 1 32 32 GLN C C 13 173.544 0.029 . 1 . . . . . 32 GLN C . 27884 1 86 . 1 1 32 32 GLN CA C 13 53.530 0.000 . 1 . . . . . 32 GLN CA . 27884 1 87 . 1 1 32 32 GLN CB C 13 29.102 0.000 . 1 . . . . . 32 GLN CB . 27884 1 88 . 1 1 33 33 PRO C C 13 174.557 0.005 . 1 . . . . . 33 PRO C . 27884 1 89 . 1 1 33 33 PRO CA C 13 61.572 0.007 . 1 . . . . . 33 PRO CA . 27884 1 90 . 1 1 33 33 PRO CB C 13 30.963 0.000 . 1 . . . . . 33 PRO CB . 27884 1 91 . 1 1 33 33 PRO CD C 13 50.733 0.000 . 1 . . . . . 33 PRO CD . 27884 1 92 . 1 1 33 33 PRO N N 15 138.743 0.038 . 1 . . . . . 33 PRO N . 27884 1 93 . 1 1 34 34 PRO C C 13 176.811 0.003 . 1 . . . . . 34 PRO C . 27884 1 94 . 1 1 34 34 PRO CA C 13 62.915 0.055 . 1 . . . . . 34 PRO CA . 27884 1 95 . 1 1 34 34 PRO CB C 13 32.208 0.000 . 1 . . . . . 34 PRO CB . 27884 1 96 . 1 1 34 34 PRO CD C 13 50.481 0.000 . 1 . . . . . 34 PRO CD . 27884 1 97 . 1 1 34 34 PRO N N 15 135.148 0.037 . 1 . . . . . 34 PRO N . 27884 1 98 . 1 1 35 35 VAL H H 1 8.187 0.000 . 1 . . . . . 35 VAL H . 27884 1 99 . 1 1 35 35 VAL C C 13 176.139 0.001 . 1 . . . . . 35 VAL C . 27884 1 100 . 1 1 35 35 VAL CA C 13 62.128 0.005 . 1 . . . . . 35 VAL CA . 27884 1 101 . 1 1 35 35 VAL CB C 13 32.965 0.000 . 1 . . . . . 35 VAL CB . 27884 1 102 . 1 1 35 35 VAL N N 15 120.190 0.056 . 1 . . . . . 35 VAL N . 27884 1 103 . 1 1 36 36 SER H H 1 8.455 0.000 . 1 . . . . . 36 SER H . 27884 1 104 . 1 1 36 36 SER C C 13 172.936 0.002 . 1 . . . . . 36 SER C . 27884 1 105 . 1 1 36 36 SER CA C 13 56.282 0.000 . 1 . . . . . 36 SER CA . 27884 1 106 . 1 1 36 36 SER CB C 13 63.390 0.000 . 1 . . . . . 36 SER CB . 27884 1 107 . 1 1 36 36 SER N N 15 121.124 0.046 . 1 . . . . . 36 SER N . 27884 1 108 . 1 1 37 37 PRO C C 13 177.593 0.003 . 1 . . . . . 37 PRO C . 27884 1 109 . 1 1 37 37 PRO CA C 13 63.709 0.056 . 1 . . . . . 37 PRO CA . 27884 1 110 . 1 1 37 37 PRO CB C 13 32.237 0.000 . 1 . . . . . 37 PRO CB . 27884 1 111 . 1 1 37 37 PRO CD C 13 50.897 0.000 . 1 . . . . . 37 PRO CD . 27884 1 112 . 1 1 37 37 PRO N N 15 138.073 0.026 . 1 . . . . . 37 PRO N . 27884 1 113 . 1 1 38 38 GLY H H 1 8.467 0.002 . 1 . . . . . 38 GLY H . 27884 1 114 . 1 1 38 38 GLY C C 13 174.514 0.004 . 1 . . . . . 38 GLY C . 27884 1 115 . 1 1 38 38 GLY CA C 13 45.446 0.011 . 1 . . . . . 38 GLY CA . 27884 1 116 . 1 1 38 38 GLY N N 15 109.041 0.043 . 1 . . . . . 38 GLY N . 27884 1 117 . 1 1 39 39 THR H H 1 7.943 0.000 . 1 . . . . . 39 THR H . 27884 1 118 . 1 1 39 39 THR C C 13 174.320 0.000 . 1 . . . . . 39 THR C . 27884 1 119 . 1 1 39 39 THR CA C 13 62.059 0.008 . 1 . . . . . 39 THR CA . 27884 1 120 . 1 1 39 39 THR CB C 13 69.880 0.000 . 1 . . . . . 39 THR CB . 27884 1 121 . 1 1 39 39 THR N N 15 113.896 0.028 . 1 . . . . . 39 THR N . 27884 1 122 . 1 1 40 40 ALA H H 1 8.297 0.000 . 1 . . . . . 40 ALA H . 27884 1 123 . 1 1 40 40 ALA C C 13 177.497 0.001 . 1 . . . . . 40 ALA C . 27884 1 124 . 1 1 40 40 ALA CA C 13 52.535 0.000 . 1 . . . . . 40 ALA CA . 27884 1 125 . 1 1 40 40 ALA CB C 13 19.251 0.000 . 1 . . . . . 40 ALA CB . 27884 1 126 . 1 1 40 40 ALA N N 15 126.567 0.015 . 1 . . . . . 40 ALA N . 27884 1 127 . 1 1 41 41 LEU H H 1 8.223 0.000 . 1 . . . . . 41 LEU H . 27884 1 128 . 1 1 41 41 LEU C C 13 177.481 0.002 . 1 . . . . . 41 LEU C . 27884 1 129 . 1 1 41 41 LEU CA C 13 55.160 0.031 . 1 . . . . . 41 LEU CA . 27884 1 130 . 1 1 41 41 LEU CB C 13 42.301 0.000 . 1 . . . . . 41 LEU CB . 27884 1 131 . 1 1 41 41 LEU N N 15 121.795 0.044 . 1 . . . . . 41 LEU N . 27884 1 132 . 1 1 42 42 VAL H H 1 8.109 0.000 . 1 . . . . . 42 VAL H . 27884 1 133 . 1 1 42 42 VAL C C 13 176.711 0.002 . 1 . . . . . 42 VAL C . 27884 1 134 . 1 1 42 42 VAL CA C 13 62.539 0.009 . 1 . . . . . 42 VAL CA . 27884 1 135 . 1 1 42 42 VAL CB C 13 32.828 0.049 . 1 . . . . . 42 VAL CB . 27884 1 136 . 1 1 42 42 VAL N N 15 121.280 0.022 . 1 . . . . . 42 VAL N . 27884 1 137 . 1 1 43 43 GLY H H 1 8.510 0.000 . 1 . . . . . 43 GLY H . 27884 1 138 . 1 1 43 43 GLY C C 13 174.259 0.002 . 1 . . . . . 43 GLY C . 27884 1 139 . 1 1 43 43 GLY CA C 13 45.362 0.002 . 1 . . . . . 43 GLY CA . 27884 1 140 . 1 1 43 43 GLY N N 15 112.790 0.056 . 1 . . . . . 43 GLY N . 27884 1 141 . 1 1 44 44 SER H H 1 8.226 0.000 . 1 . . . . . 44 SER H . 27884 1 142 . 1 1 44 44 SER CA C 13 58.455 0.000 . 1 . . . . . 44 SER CA . 27884 1 143 . 1 1 44 44 SER CB C 13 63.944 0.000 . 1 . . . . . 44 SER CB . 27884 1 144 . 1 1 44 44 SER N N 15 115.699 0.031 . 1 . . . . . 44 SER N . 27884 1 145 . 1 1 45 45 GLN C C 13 175.734 0.000 . 1 . . . . . 45 GLN C . 27884 1 146 . 1 1 45 45 GLN CA C 13 55.830 0.000 . 1 . . . . . 45 GLN CA . 27884 1 147 . 1 1 45 45 GLN CB C 13 29.708 0.000 . 1 . . . . . 45 GLN CB . 27884 1 148 . 1 1 46 46 LYS H H 1 8.309 0.002 . 1 . . . . . 46 LYS H . 27884 1 149 . 1 1 46 46 LYS CA C 13 56.113 0.000 . 1 . . . . . 46 LYS CA . 27884 1 150 . 1 1 46 46 LYS CB C 13 33.140 0.000 . 1 . . . . . 46 LYS CB . 27884 1 151 . 1 1 46 46 LYS N N 15 122.619 0.056 . 1 . . . . . 46 LYS N . 27884 1 152 . 1 1 47 47 GLU C C 13 174.712 0.004 . 1 . . . . . 47 GLU C . 27884 1 153 . 1 1 47 47 GLU CA C 13 54.398 0.000 . 1 . . . . . 47 GLU CA . 27884 1 154 . 1 1 47 47 GLU CB C 13 29.648 0.000 . 1 . . . . . 47 GLU CB . 27884 1 155 . 1 1 48 48 PRO C C 13 176.977 0.004 . 1 . . . . . 48 PRO C . 27884 1 156 . 1 1 48 48 PRO CA C 13 63.419 0.014 . 1 . . . . . 48 PRO CA . 27884 1 157 . 1 1 48 48 PRO CB C 13 32.154 0.000 . 1 . . . . . 48 PRO CB . 27884 1 158 . 1 1 48 48 PRO CD C 13 50.729 0.000 . 1 . . . . . 48 PRO CD . 27884 1 159 . 1 1 48 48 PRO N N 15 137.316 0.046 . 1 . . . . . 48 PRO N . 27884 1 160 . 1 1 49 49 SER H H 1 8.371 0.000 . 1 . . . . . 49 SER H . 27884 1 161 . 1 1 49 49 SER C C 13 174.463 0.001 . 1 . . . . . 49 SER C . 27884 1 162 . 1 1 49 49 SER CA C 13 58.475 0.017 . 1 . . . . . 49 SER CA . 27884 1 163 . 1 1 49 49 SER N N 15 115.796 0.044 . 1 . . . . . 49 SER N . 27884 1 164 . 1 1 50 50 GLU H H 1 8.367 0.000 . 1 . . . . . 50 GLU H . 27884 1 165 . 1 1 50 50 GLU CA C 13 56.318 0.000 . 1 . . . . . 50 GLU CA . 27884 1 166 . 1 1 50 50 GLU N N 15 122.781 0.025 . 1 . . . . . 50 GLU N . 27884 1 167 . 1 1 51 51 VAL H H 1 8.216 0.000 . 1 . . . . . 51 VAL H . 27884 1 168 . 1 1 51 51 VAL C C 13 174.471 0.007 . 1 . . . . . 51 VAL C . 27884 1 169 . 1 1 51 51 VAL CA C 13 59.956 0.000 . 1 . . . . . 51 VAL CA . 27884 1 170 . 1 1 51 51 VAL CB C 13 32.626 0.000 . 1 . . . . . 51 VAL CB . 27884 1 171 . 1 1 51 51 VAL N N 15 123.155 0.000 . 1 . . . . . 51 VAL N . 27884 1 172 . 1 1 52 52 PRO C C 13 176.766 0.000 . 1 . . . . . 52 PRO C . 27884 1 173 . 1 1 52 52 PRO CA C 13 63.134 0.033 . 1 . . . . . 52 PRO CA . 27884 1 174 . 1 1 52 52 PRO CB C 13 32.192 0.000 . 1 . . . . . 52 PRO CB . 27884 1 175 . 1 1 52 52 PRO N N 15 139.619 0.036 . 1 . . . . . 52 PRO N . 27884 1 176 . 1 1 53 53 THR H H 1 8.300 0.000 . 1 . . . . . 53 THR H . 27884 1 177 . 1 1 53 53 THR C C 13 173.039 0.005 . 1 . . . . . 53 THR C . 27884 1 178 . 1 1 53 53 THR CA C 13 60.022 0.000 . 1 . . . . . 53 THR CA . 27884 1 179 . 1 1 53 53 THR CB C 13 69.863 0.000 . 1 . . . . . 53 THR CB . 27884 1 180 . 1 1 53 53 THR N N 15 117.598 0.017 . 1 . . . . . 53 THR N . 27884 1 181 . 1 1 54 54 PRO CA C 13 63.294 0.000 . 1 . . . . . 54 PRO CA . 27884 1 182 . 1 1 54 54 PRO CD C 13 51.216 0.000 . 1 . . . . . 54 PRO CD . 27884 1 183 . 1 1 54 54 PRO N N 15 139.031 0.014 . 1 . . . . . 54 PRO N . 27884 1 184 . 1 1 55 55 LYS C C 13 176.446 0.034 . 1 . . . . . 55 LYS C . 27884 1 185 . 1 1 55 55 LYS CA C 13 56.592 0.000 . 1 . . . . . 55 LYS CA . 27884 1 186 . 1 1 55 55 LYS CB C 13 33.063 0.000 . 1 . . . . . 55 LYS CB . 27884 1 187 . 1 1 56 56 ARG H H 1 8.413 0.147 . 1 . . . . . 56 ARG H . 27884 1 188 . 1 1 56 56 ARG C C 13 174.142 0.005 . 1 . . . . . 56 ARG C . 27884 1 189 . 1 1 56 56 ARG CA C 13 53.900 0.011 . 1 . . . . . 56 ARG CA . 27884 1 190 . 1 1 56 56 ARG CB C 13 30.221 0.000 . 1 . . . . . 56 ARG CB . 27884 1 191 . 1 1 56 56 ARG N N 15 123.370 0.104 . 1 . . . . . 56 ARG N . 27884 1 192 . 1 1 57 57 PRO C C 13 176.886 0.000 . 1 . . . . . 57 PRO C . 27884 1 193 . 1 1 57 57 PRO CA C 13 63.165 0.000 . 1 . . . . . 57 PRO CA . 27884 1 194 . 1 1 57 57 PRO CD C 13 50.780 0.000 . 1 . . . . . 57 PRO CD . 27884 1 195 . 1 1 57 57 PRO N N 15 137.322 0.055 . 1 . . . . . 57 PRO N . 27884 1 196 . 1 1 58 58 ARG H H 1 8.532 0.000 . 1 . . . . . 58 ARG H . 27884 1 197 . 1 1 58 58 ARG N N 15 121.771 0.021 . 1 . . . . . 58 ARG N . 27884 1 198 . 1 1 62 62 LYS CA C 13 56.842 0.000 . 1 . . . . . 62 LYS CA . 27884 1 199 . 1 1 62 62 LYS CB C 13 30.632 0.000 . 1 . . . . . 62 LYS CB . 27884 1 200 . 1 1 63 63 GLY H H 1 8.453 0.001 . 1 . . . . . 63 GLY H . 27884 1 201 . 1 1 63 63 GLY CA C 13 45.419 0.000 . 1 . . . . . 63 GLY CA . 27884 1 202 . 1 1 63 63 GLY N N 15 110.440 0.021 . 1 . . . . . 63 GLY N . 27884 1 203 . 1 1 64 64 CYS H H 1 7.831 0.001 . 1 . . . . . 64 CYS H . 27884 1 204 . 1 1 64 64 CYS CA C 13 59.457 0.000 . 1 . . . . . 64 CYS CA . 27884 1 205 . 1 1 64 64 CYS CB C 13 29.227 0.000 . 1 . . . . . 64 CYS CB . 27884 1 206 . 1 1 64 64 CYS N N 15 122.822 0.013 . 1 . . . . . 64 CYS N . 27884 1 207 . 1 1 68 68 GLY C C 13 173.969 0.000 . 1 . . . . . 68 GLY C . 27884 1 208 . 1 1 69 69 ALA C C 13 177.657 0.001 . 1 . . . . . 69 ALA C . 27884 1 209 . 1 1 69 69 ALA CA C 13 52.417 0.000 . 1 . . . . . 69 ALA CA . 27884 1 210 . 1 1 69 69 ALA CB C 13 19.561 0.000 . 1 . . . . . 69 ALA CB . 27884 1 211 . 1 1 69 69 ALA N N 15 123.805 0.000 . 1 . . . . . 69 ALA N . 27884 1 212 . 1 1 70 70 ALA H H 1 8.271 0.000 . 1 . . . . . 70 ALA H . 27884 1 213 . 1 1 70 70 ALA C C 13 177.966 0.009 . 1 . . . . . 70 ALA C . 27884 1 214 . 1 1 70 70 ALA CA C 13 52.491 0.074 . 1 . . . . . 70 ALA CA . 27884 1 215 . 1 1 70 70 ALA CB C 13 19.320 0.059 . 1 . . . . . 70 ALA CB . 27884 1 216 . 1 1 70 70 ALA N N 15 123.264 0.022 . 1 . . . . . 70 ALA N . 27884 1 217 . 1 1 71 71 LYS H H 1 8.316 0.000 . 1 . . . . . 71 LYS H . 27884 1 218 . 1 1 71 71 LYS C C 13 176.883 0.003 . 1 . . . . . 71 LYS C . 27884 1 219 . 1 1 71 71 LYS CA C 13 56.429 0.022 . 1 . . . . . 71 LYS CA . 27884 1 220 . 1 1 71 71 LYS CB C 13 32.978 0.000 . 1 . . . . . 71 LYS CB . 27884 1 221 . 1 1 71 71 LYS N N 15 120.608 0.036 . 1 . . . . . 71 LYS N . 27884 1 222 . 1 1 72 72 THR H H 1 8.149 0.002 . 1 . . . . . 72 THR H . 27884 1 223 . 1 1 72 72 THR CA C 13 61.906 0.000 . 1 . . . . . 72 THR CA . 27884 1 224 . 1 1 72 72 THR CB C 13 69.928 0.000 . 1 . . . . . 72 THR CB . 27884 1 225 . 1 1 72 72 THR N N 15 115.458 0.047 . 1 . . . . . 72 THR N . 27884 1 226 . 1 1 73 73 ARG H H 1 8.382 0.000 . 1 . . . . . 73 ARG H . 27884 1 227 . 1 1 73 73 ARG N N 15 123.942 0.000 . 1 . . . . . 73 ARG N . 27884 1 228 . 1 1 74 74 LYS C C 13 176.795 0.010 . 1 . . . . . 74 LYS C . 27884 1 229 . 1 1 74 74 LYS CA C 13 56.579 0.000 . 1 . . . . . 74 LYS CA . 27884 1 230 . 1 1 74 74 LYS CB C 13 32.976 0.000 . 1 . . . . . 74 LYS CB . 27884 1 231 . 1 1 75 75 THR H H 1 8.296 0.002 . 1 . . . . . 75 THR H . 27884 1 232 . 1 1 75 75 THR CA C 13 61.859 0.000 . 1 . . . . . 75 THR CA . 27884 1 233 . 1 1 75 75 THR CB C 13 69.963 0.000 . 1 . . . . . 75 THR CB . 27884 1 234 . 1 1 75 75 THR N N 15 115.844 0.058 . 1 . . . . . 75 THR N . 27884 1 235 . 1 1 77 77 THR C C 13 174.427 0.002 . 1 . . . . . 77 THR C . 27884 1 236 . 1 1 77 77 THR CA C 13 61.812 0.000 . 1 . . . . . 77 THR CA . 27884 1 237 . 1 1 77 77 THR CB C 13 69.868 0.000 . 1 . . . . . 77 THR CB . 27884 1 238 . 1 1 78 78 THR H H 1 8.285 0.001 . 1 . . . . . 78 THR H . 27884 1 239 . 1 1 78 78 THR C C 13 172.830 0.004 . 1 . . . . . 78 THR C . 27884 1 240 . 1 1 78 78 THR CA C 13 59.808 0.000 . 1 . . . . . 78 THR CA . 27884 1 241 . 1 1 78 78 THR CB C 13 69.798 0.000 . 1 . . . . . 78 THR CB . 27884 1 242 . 1 1 78 78 THR N N 15 119.297 0.058 . 1 . . . . . 78 THR N . 27884 1 243 . 1 1 79 79 PRO C C 13 177.474 0.003 . 1 . . . . . 79 PRO C . 27884 1 244 . 1 1 79 79 PRO CA C 13 63.553 0.051 . 1 . . . . . 79 PRO CA . 27884 1 245 . 1 1 79 79 PRO CB C 13 32.277 0.000 . 1 . . . . . 79 PRO CB . 27884 1 246 . 1 1 79 79 PRO CD C 13 51.202 0.000 . 1 . . . . . 79 PRO CD . 27884 1 247 . 1 1 79 79 PRO N N 15 139.045 0.044 . 1 . . . . . 79 PRO N . 27884 1 248 . 1 1 80 80 GLY H H 1 8.496 0.003 . 1 . . . . . 80 GLY H . 27884 1 249 . 1 1 80 80 GLY C C 13 173.975 0.003 . 1 . . . . . 80 GLY C . 27884 1 250 . 1 1 80 80 GLY CA C 13 45.282 0.052 . 1 . . . . . 80 GLY CA . 27884 1 251 . 1 1 80 80 GLY N N 15 109.415 0.020 . 1 . . . . . 80 GLY N . 27884 1 252 . 1 1 81 81 ARG H H 1 8.127 0.000 . 1 . . . . . 81 ARG H . 27884 1 253 . 1 1 81 81 ARG C C 13 176.159 0.000 . 1 . . . . . 81 ARG C . 27884 1 254 . 1 1 81 81 ARG CA C 13 55.891 0.000 . 1 . . . . . 81 ARG CA . 27884 1 255 . 1 1 81 81 ARG CB C 13 31.033 0.022 . 1 . . . . . 81 ARG CB . 27884 1 256 . 1 1 81 81 ARG N N 15 120.682 0.044 . 1 . . . . . 81 ARG N . 27884 1 257 . 1 1 82 82 LYS H H 1 8.473 0.005 . 1 . . . . . 82 LYS H . 27884 1 258 . 1 1 82 82 LYS C C 13 174.538 0.005 . 1 . . . . . 82 LYS C . 27884 1 259 . 1 1 82 82 LYS CA C 13 54.362 0.000 . 1 . . . . . 82 LYS CA . 27884 1 260 . 1 1 82 82 LYS CB C 13 32.485 0.029 . 1 . . . . . 82 LYS CB . 27884 1 261 . 1 1 82 82 LYS N N 15 124.560 0.005 . 1 . . . . . 82 LYS N . 27884 1 262 . 1 1 83 83 PRO C C 13 176.809 0.000 . 1 . . . . . 83 PRO C . 27884 1 263 . 1 1 83 83 PRO CA C 13 63.036 0.000 . 1 . . . . . 83 PRO CA . 27884 1 264 . 1 1 83 83 PRO CD C 13 50.751 0.000 . 1 . . . . . 83 PRO CD . 27884 1 265 . 1 1 83 83 PRO N N 15 137.336 0.065 . 1 . . . . . 83 PRO N . 27884 1 266 . 1 1 84 84 ARG H H 1 8.549 0.000 . 1 . . . . . 84 ARG H . 27884 1 267 . 1 1 84 84 ARG N N 15 121.864 0.012 . 1 . . . . . 84 ARG N . 27884 1 268 . 1 1 85 85 GLY C C 13 173.640 0.002 . 1 . . . . . 85 GLY C . 27884 1 269 . 1 1 85 85 GLY CA C 13 45.009 0.000 . 1 . . . . . 85 GLY CA . 27884 1 270 . 1 1 86 86 ARG H H 1 8.252 0.000 . 1 . . . . . 86 ARG H . 27884 1 271 . 1 1 86 86 ARG C C 13 174.304 0.004 . 1 . . . . . 86 ARG C . 27884 1 272 . 1 1 86 86 ARG CA C 13 53.954 0.021 . 1 . . . . . 86 ARG CA . 27884 1 273 . 1 1 86 86 ARG CB C 13 30.223 0.000 . 1 . . . . . 86 ARG CB . 27884 1 274 . 1 1 86 86 ARG N N 15 121.723 0.031 . 1 . . . . . 86 ARG N . 27884 1 275 . 1 1 87 87 PRO C C 13 176.775 0.000 . 1 . . . . . 87 PRO C . 27884 1 276 . 1 1 87 87 PRO CA C 13 63.152 0.000 . 1 . . . . . 87 PRO CA . 27884 1 277 . 1 1 87 87 PRO CD C 13 50.730 0.000 . 1 . . . . . 87 PRO CD . 27884 1 278 . 1 1 87 87 PRO N N 15 137.318 0.050 . 1 . . . . . 87 PRO N . 27884 1 279 . 1 1 88 88 LYS N N 15 122.008 0.000 . 1 . . . . . 88 LYS N . 27884 1 280 . 1 1 89 89 LYS C C 13 176.310 0.000 . 1 . . . . . 89 LYS C . 27884 1 281 . 1 1 89 89 LYS CA C 13 56.377 0.000 . 1 . . . . . 89 LYS CA . 27884 1 282 . 1 1 89 89 LYS CB C 13 33.133 0.000 . 1 . . . . . 89 LYS CB . 27884 1 283 . 1 1 90 90 LEU H H 1 8.345 0.002 . 1 . . . . . 90 LEU H . 27884 1 284 . 1 1 90 90 LEU C C 13 177.302 0.008 . 1 . . . . . 90 LEU C . 27884 1 285 . 1 1 90 90 LEU CA C 13 55.274 0.000 . 1 . . . . . 90 LEU CA . 27884 1 286 . 1 1 90 90 LEU CB C 13 42.399 0.029 . 1 . . . . . 90 LEU CB . 27884 1 287 . 1 1 90 90 LEU N N 15 123.617 0.030 . 1 . . . . . 90 LEU N . 27884 1 288 . 1 1 91 91 GLU H H 1 8.422 0.001 . 1 . . . . . 91 GLU H . 27884 1 289 . 1 1 91 91 GLU CA C 13 56.747 0.000 . 1 . . . . . 91 GLU CA . 27884 1 290 . 1 1 91 91 GLU CB C 13 33.112 0.000 . 1 . . . . . 91 GLU CB . 27884 1 291 . 1 1 91 91 GLU N N 15 121.873 0.073 . 1 . . . . . 91 GLU N . 27884 1 292 . 1 1 93 93 GLU H H 1 8.492 0.000 . 1 . . . . . 93 GLU H . 27884 1 293 . 1 1 93 93 GLU C C 13 176.444 0.003 . 1 . . . . . 93 GLU C . 27884 1 294 . 1 1 93 93 GLU CA C 13 56.579 0.000 . 1 . . . . . 93 GLU CA . 27884 1 295 . 1 1 93 93 GLU CB C 13 30.374 0.000 . 1 . . . . . 93 GLU CB . 27884 1 296 . 1 1 93 93 GLU N N 15 121.711 0.000 . 1 . . . . . 93 GLU N . 27884 1 297 . 1 1 94 94 GLU H H 1 8.262 0.003 . 1 . . . . . 94 GLU H . 27884 1 298 . 1 1 94 94 GLU CA C 13 56.177 0.000 . 1 . . . . . 94 GLU CA . 27884 1 299 . 1 1 94 94 GLU CB C 13 33.170 0.000 . 1 . . . . . 94 GLU CB . 27884 1 300 . 1 1 94 94 GLU N N 15 121.088 0.005 . 1 . . . . . 94 GLU N . 27884 1 301 . 1 1 95 95 GLU H H 1 8.409 0.000 . 1 . . . . . 95 GLU H . 27884 1 302 . 1 1 95 95 GLU C C 13 176.253 0.006 . 1 . . . . . 95 GLU C . 27884 1 303 . 1 1 95 95 GLU CA C 13 56.475 0.000 . 1 . . . . . 95 GLU CA . 27884 1 304 . 1 1 95 95 GLU CB C 13 31.037 0.000 . 1 . . . . . 95 GLU CB . 27884 1 305 . 1 1 95 95 GLU N N 15 121.026 0.058 . 1 . . . . . 95 GLU N . 27884 1 306 . 1 1 96 96 GLU H H 1 8.515 0.002 . 1 . . . . . 96 GLU H . 27884 1 307 . 1 1 96 96 GLU C C 13 176.966 0.011 . 1 . . . . . 96 GLU C . 27884 1 308 . 1 1 96 96 GLU CA C 13 56.342 0.000 . 1 . . . . . 96 GLU CA . 27884 1 309 . 1 1 96 96 GLU CB C 13 31.001 0.000 . 1 . . . . . 96 GLU CB . 27884 1 310 . 1 1 96 96 GLU N N 15 122.838 0.010 . 1 . . . . . 96 GLU N . 27884 1 311 . 1 1 97 97 GLY H H 1 8.508 0.000 . 1 . . . . . 97 GLY H . 27884 1 312 . 1 1 97 97 GLY CA C 13 45.367 0.000 . 1 . . . . . 97 GLY CA . 27884 1 313 . 1 1 97 97 GLY N N 15 110.183 0.079 . 1 . . . . . 97 GLY N . 27884 1 314 . 1 1 98 98 ILE H H 1 7.954 0.000 . 1 . . . . . 98 ILE H . 27884 1 315 . 1 1 98 98 ILE C C 13 176.531 0.000 . 1 . . . . . 98 ILE C . 27884 1 316 . 1 1 98 98 ILE CA C 13 60.982 0.003 . 1 . . . . . 98 ILE CA . 27884 1 317 . 1 1 98 98 ILE CB C 13 39.159 0.000 . 1 . . . . . 98 ILE CB . 27884 1 318 . 1 1 98 98 ILE N N 15 119.371 0.010 . 1 . . . . . 98 ILE N . 27884 1 319 . 1 1 99 99 SEP H H 1 9.017 0.001 . 1 . . . . . 99 SEP H . 27884 1 320 . 1 1 99 99 SEP C C 13 174.194 0.005 . 1 . . . . . 99 SEP C . 27884 1 321 . 1 1 99 99 SEP CA C 13 58.165 0.004 . 1 . . . . . 99 SEP CA . 27884 1 322 . 1 1 99 99 SEP CB C 13 65.805 0.031 . 1 . . . . . 99 SEP CB . 27884 1 323 . 1 1 99 99 SEP N N 15 121.298 0.013 . 1 . . . . . 99 SEP N . 27884 1 324 . 1 1 100 100 GLN H H 1 8.363 0.001 . 1 . . . . . 100 GLN H . 27884 1 325 . 1 1 100 100 GLN CA C 13 55.528 0.000 . 1 . . . . . 100 GLN CA . 27884 1 326 . 1 1 100 100 GLN CB C 13 30.094 0.000 . 1 . . . . . 100 GLN CB . 27884 1 327 . 1 1 100 100 GLN N N 15 122.004 0.078 . 1 . . . . . 100 GLN N . 27884 1 328 . 1 1 101 101 GLU C C 13 176.436 0.015 . 1 . . . . . 101 GLU C . 27884 1 329 . 1 1 101 101 GLU CA C 13 56.581 0.000 . 1 . . . . . 101 GLU CA . 27884 1 330 . 1 1 101 101 GLU CB C 13 30.836 0.000 . 1 . . . . . 101 GLU CB . 27884 1 331 . 1 1 102 102 SEP H H 1 8.973 0.000 . 1 . . . . . 102 SEP H . 27884 1 332 . 1 1 102 102 SEP C C 13 174.297 0.007 . 1 . . . . . 102 SEP C . 27884 1 333 . 1 1 102 102 SEP CA C 13 57.871 0.000 . 1 . . . . . 102 SEP CA . 27884 1 334 . 1 1 102 102 SEP CB C 13 66.092 0.000 . 1 . . . . . 102 SEP CB . 27884 1 335 . 1 1 102 102 SEP N N 15 119.108 0.061 . 1 . . . . . 102 SEP N . 27884 1 336 . 1 1 103 103 SEP H H 1 9.028 0.001 . 1 . . . . . 103 SEP H . 27884 1 337 . 1 1 103 103 SEP CA C 13 57.908 0.000 . 1 . . . . . 103 SEP CA . 27884 1 338 . 1 1 103 103 SEP CB C 13 66.099 0.000 . 1 . . . . . 103 SEP CB . 27884 1 339 . 1 1 103 103 SEP N N 15 119.298 0.016 . 1 . . . . . 103 SEP N . 27884 1 340 . 1 1 104 104 GLU H H 1 8.546 0.000 . 1 . . . . . 104 GLU H . 27884 1 341 . 1 1 104 104 GLU CB C 13 30.476 0.000 . 1 . . . . . 104 GLU CB . 27884 1 342 . 1 1 104 104 GLU N N 15 122.882 0.000 . 1 . . . . . 104 GLU N . 27884 1 343 . 1 1 105 105 GLU H H 1 8.364 0.002 . 1 . . . . . 105 GLU H . 27884 1 344 . 1 1 105 105 GLU N N 15 121.402 0.000 . 1 . . . . . 105 GLU N . 27884 1 345 . 1 1 106 106 GLU C C 13 175.629 0.009 . 1 . . . . . 106 GLU C . 27884 1 346 . 1 1 106 106 GLU CA C 13 56.754 0.000 . 1 . . . . . 106 GLU CA . 27884 1 347 . 1 1 106 106 GLU CB C 13 30.886 0.000 . 1 . . . . . 106 GLU CB . 27884 1 348 . 1 1 107 107 GLN H H 1 8.109 0.000 . 1 . . . . . 107 GLN H . 27884 1 349 . 1 1 107 107 GLN CA C 13 57.328 0.000 . 1 . . . . . 107 GLN CA . 27884 1 350 . 1 1 107 107 GLN N N 15 127.065 0.038 . 1 . . . . . 107 GLN N . 27884 1 stop_ save_