################################### # 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 27703 _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' . . . 27703 1 2 '3D HNCACB' . . . 27703 1 3 '3D CBCA(CO)NH' . . . 27703 1 4 (H)N(CA)NNH . . . 27703 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 . . 27703 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 2 2 SER H H 1 8.79 0.003 . 1 . . . . . 352 SER H . 27703 1 2 . 1 1 2 2 SER CA C 13 58.57348 0.6 . 1 . . . . . 352 SER CA . 27703 1 3 . 1 1 2 2 SER CB C 13 64.18179 0.6 . 1 . . . . . 352 SER CB . 27703 1 4 . 1 1 2 2 SER N N 15 115.967 0.13 . 1 . . . . . 352 SER N . 27703 1 5 . 1 1 3 3 ASN H H 1 8.775 0.006 . 1 . . . . . 353 ASN H . 27703 1 6 . 1 1 3 3 ASN CA C 13 53.53561 0.6 . 1 . . . . . 353 ASN CA . 27703 1 7 . 1 1 3 3 ASN CB C 13 38.95631 0.6 . 1 . . . . . 353 ASN CB . 27703 1 8 . 1 1 3 3 ASN N N 15 121.895 0.09 . 1 . . . . . 353 ASN N . 27703 1 9 . 1 1 4 4 VAL H H 1 8.189 0.006 . 1 . . . . . 354 VAL H . 27703 1 10 . 1 1 4 4 VAL CA C 13 62.87074 0.6 . 1 . . . . . 354 VAL CA . 27703 1 11 . 1 1 4 4 VAL CB C 13 32.86842 0.6 . 1 . . . . . 354 VAL CB . 27703 1 12 . 1 1 4 4 VAL N N 15 121.003 0.05 . 1 . . . . . 354 VAL N . 27703 1 13 . 1 1 5 5 LYS H H 1 8.512 0.006 . 1 . . . . . 355 LYS H . 27703 1 14 . 1 1 5 5 LYS CA C 13 56.54995 0.6 . 1 . . . . . 355 LYS CA . 27703 1 15 . 1 1 5 5 LYS CB C 13 33.14021 0.6 . 1 . . . . . 355 LYS CB . 27703 1 16 . 1 1 5 5 LYS N N 15 126.192 0.1 . 1 . . . . . 355 LYS N . 27703 1 17 . 1 1 6 6 ARG H H 1 8.481 0.007 . 1 . . . . . 356 ARG H . 27703 1 18 . 1 1 6 6 ARG CA C 13 56.4762 0.6 . 1 . . . . . 356 ARG CA . 27703 1 19 . 1 1 6 6 ARG CB C 13 31.08499 0.6 . 1 . . . . . 356 ARG CB . 27703 1 20 . 1 1 6 6 ARG N N 15 123.695 0.13 . 1 . . . . . 356 ARG N . 27703 1 21 . 1 1 7 7 ARG H H 1 8.598 0.004 . 1 . . . . . 357 ARG H . 27703 1 22 . 1 1 7 7 ARG CA C 13 56.52288 0.6 . 1 . . . . . 357 ARG CA . 27703 1 23 . 1 1 7 7 ARG CB C 13 30.89517 0.6 . 1 . . . . . 357 ARG CB . 27703 1 24 . 1 1 7 7 ARG N N 15 123.651 0.08 . 1 . . . . . 357 ARG N . 27703 1 25 . 1 1 8 8 THR H H 1 8.312 0.005 . 1 . . . . . 358 THR H . 27703 1 26 . 1 1 8 8 THR CA C 13 61.97633 0.6 . 1 . . . . . 358 THR CA . 27703 1 27 . 1 1 8 8 THR CB C 13 70.16569 0.6 . 1 . . . . . 358 THR CB . 27703 1 28 . 1 1 8 8 THR N N 15 115.647 0.05 . 1 . . . . . 358 THR N . 27703 1 29 . 1 1 9 9 HIS H H 1 8.643 0.053 . 1 . . . . . 359 HIS H . 27703 1 30 . 1 1 9 9 HIS CA C 13 55.89597 0.6 . 1 . . . . . 359 HIS CA . 27703 1 31 . 1 1 9 9 HIS CB C 13 29.6858 0.6 . 1 . . . . . 359 HIS CB . 27703 1 32 . 1 1 9 9 HIS N N 15 120.931 0.31 . 1 . . . . . 359 HIS N . 27703 1 33 . 1 1 10 10 ASN H H 1 8.675 0.029 . 1 . . . . . 360 ASN H . 27703 1 34 . 1 1 10 10 ASN CA C 13 53.63498 0.6 . 1 . . . . . 360 ASN CA . 27703 1 35 . 1 1 10 10 ASN CB C 13 39.02362 0.6 . 1 . . . . . 360 ASN CB . 27703 1 36 . 1 1 10 10 ASN N N 15 121.126 0.15 . 1 . . . . . 360 ASN N . 27703 1 37 . 1 1 11 11 VAL H H 1 8.315 0.007 . 1 . . . . . 361 VAL H . 27703 1 38 . 1 1 11 11 VAL CA C 13 63.27529 0.6 . 1 . . . . . 361 VAL CA . 27703 1 39 . 1 1 11 11 VAL CB C 13 32.67662 0.6 . 1 . . . . . 361 VAL CB . 27703 1 40 . 1 1 11 11 VAL N N 15 121.465 0.08 . 1 . . . . . 361 VAL N . 27703 1 41 . 1 1 12 12 LEU H H 1 8.393 0.009 . 1 . . . . . 362 LEU H . 27703 1 42 . 1 1 12 12 LEU CA C 13 55.84236 0.6 . 1 . . . . . 362 LEU CA . 27703 1 43 . 1 1 12 12 LEU CB C 13 42.19143 0.6 . 1 . . . . . 362 LEU CB . 27703 1 44 . 1 1 12 12 LEU N N 15 125.428 0.23 . 1 . . . . . 362 LEU N . 27703 1 45 . 1 1 13 13 GLU H H 1 8.439 0.003 . 1 . . . . . 363 GLU H . 27703 1 46 . 1 1 13 13 GLU CA C 13 57.31194 0.6 . 1 . . . . . 363 GLU CA . 27703 1 47 . 1 1 13 13 GLU CB C 13 30.33319 0.6 . 1 . . . . . 363 GLU CB . 27703 1 48 . 1 1 13 13 GLU N N 15 122.251 0.17 . 1 . . . . . 363 GLU N . 27703 1 49 . 1 1 14 14 ARG H H 1 8.417 0.012 . 1 . . . . . 364 ARG H . 27703 1 50 . 1 1 14 14 ARG CA C 13 57.10108 0.6 . 1 . . . . . 364 ARG CA . 27703 1 51 . 1 1 14 14 ARG CB C 13 30.58872 0.6 . 1 . . . . . 364 ARG CB . 27703 1 52 . 1 1 14 14 ARG N N 15 122.272 0.17 . 1 . . . . . 364 ARG N . 27703 1 53 . 1 1 15 15 GLN H H 1 8.504 0.006 . 1 . . . . . 365 GLN H . 27703 1 54 . 1 1 15 15 GLN CA C 13 56.80322 0.6 . 1 . . . . . 365 GLN CA . 27703 1 55 . 1 1 15 15 GLN CB C 13 29.4721 0.6 . 1 . . . . . 365 GLN CB . 27703 1 56 . 1 1 15 15 GLN N N 15 121.71 0.18 . 1 . . . . . 365 GLN N . 27703 1 57 . 1 1 16 16 ARG H H 1 8.502 0.007 . 1 . . . . . 366 ARG H . 27703 1 58 . 1 1 16 16 ARG CA C 13 56.95035 0.6 . 1 . . . . . 366 ARG CA . 27703 1 59 . 1 1 16 16 ARG CB C 13 30.85448 0.6 . 1 . . . . . 366 ARG CB . 27703 1 60 . 1 1 16 16 ARG N N 15 122.952 0.19 . 1 . . . . . 366 ARG N . 27703 1 61 . 1 1 17 17 ARG H H 1 8.511 0.004 . 1 . . . . . 367 ARG H . 27703 1 62 . 1 1 17 17 ARG CA C 13 57.23897 0.6 . 1 . . . . . 367 ARG CA . 27703 1 63 . 1 1 17 17 ARG CB C 13 30.65411 0.6 . 1 . . . . . 367 ARG CB . 27703 1 64 . 1 1 17 17 ARG N N 15 122.292 0.2 . 1 . . . . . 367 ARG N . 27703 1 65 . 1 1 18 18 ASN H H 1 8.554 0.003 . 1 . . . . . 368 ASN H . 27703 1 66 . 1 1 18 18 ASN CA C 13 53.80782 0.6 . 1 . . . . . 368 ASN CA . 27703 1 67 . 1 1 18 18 ASN CB C 13 38.85078 0.6 . 1 . . . . . 368 ASN CB . 27703 1 68 . 1 1 18 18 ASN N N 15 119.911 0.15 . 1 . . . . . 368 ASN N . 27703 1 69 . 1 1 19 19 GLU H H 1 8.452 0.002 . 1 . . . . . 369 GLU H . 27703 1 70 . 1 1 19 19 GLU CA C 13 57.23336 0.6 . 1 . . . . . 369 GLU CA . 27703 1 71 . 1 1 19 19 GLU CB C 13 30.26688 0.6 . 1 . . . . . 369 GLU CB . 27703 1 72 . 1 1 19 19 GLU N N 15 121.617 0.16 . 1 . . . . . 369 GLU N . 27703 1 73 . 1 1 20 20 LEU H H 1 8.298 0.012 . 1 . . . . . 370 LEU H . 27703 1 74 . 1 1 20 20 LEU CA C 13 55.80191 0.6 . 1 . . . . . 370 LEU CA . 27703 1 75 . 1 1 20 20 LEU CB C 13 42.31319 0.6 . 1 . . . . . 370 LEU CB . 27703 1 76 . 1 1 20 20 LEU N N 15 123.003 0.18 . 1 . . . . . 370 LEU N . 27703 1 77 . 1 1 21 21 LYS H H 1 8.325 0.012 . 1 . . . . . 371 LYS H . 27703 1 78 . 1 1 21 21 LYS CA C 13 56.76615 0.6 . 1 . . . . . 371 LYS CA . 27703 1 79 . 1 1 21 21 LYS CB C 13 33.01198 0.6 . 1 . . . . . 371 LYS CB . 27703 1 80 . 1 1 21 21 LYS N N 15 122.624 0.2 . 1 . . . . . 371 LYS N . 27703 1 81 . 1 1 22 22 ARG H H 1 8.418 0.006 . 1 . . . . . 372 ARG H . 27703 1 82 . 1 1 22 22 ARG CA C 13 56.5012 0.6 . 1 . . . . . 372 ARG CA . 27703 1 83 . 1 1 22 22 ARG CB C 13 30.79035 0.6 . 1 . . . . . 372 ARG CB . 27703 1 84 . 1 1 22 22 ARG N N 15 122.638 0.16 . 1 . . . . . 372 ARG N . 27703 1 85 . 1 1 23 23 SER H H 1 8.396 0.004 . 1 . . . . . 373 SER H . 27703 1 86 . 1 1 23 23 SER CA C 13 58.84415 0.6 . 1 . . . . . 373 SER CA . 27703 1 87 . 1 1 23 23 SER CB C 13 64.02012 0.6 . 1 . . . . . 373 SER CB . 27703 1 88 . 1 1 23 23 SER N N 15 117.323 0.16 . 1 . . . . . 373 SER N . 27703 1 89 . 1 1 24 24 PHE H H 1 8.347 0.012 . 1 . . . . . 374 PHE H . 27703 1 90 . 1 1 24 24 PHE CA C 13 58.84271 0.6 . 1 . . . . . 374 PHE CA . 27703 1 91 . 1 1 24 24 PHE CB C 13 39.87016 0.6 . 1 . . . . . 374 PHE CB . 27703 1 92 . 1 1 24 24 PHE N N 15 122.999 0.19 . 1 . . . . . 374 PHE N . 27703 1 93 . 1 1 25 25 PHE H H 1 8.174 0.001 . 1 . . . . . 375 PHE H . 27703 1 94 . 1 1 25 25 PHE CA C 13 58.1264 0.6 . 1 . . . . . 375 PHE CA . 27703 1 95 . 1 1 25 25 PHE CB C 13 39.85671 0.6 . 1 . . . . . 375 PHE CB . 27703 1 96 . 1 1 25 25 PHE N N 15 121.467 0.11 . 1 . . . . . 375 PHE N . 27703 1 97 . 1 1 26 26 ALA H H 1 8.249 0.007 . 1 . . . . . 376 ALA H . 27703 1 98 . 1 1 26 26 ALA CA C 13 52.83018 0.6 . 1 . . . . . 376 ALA CA . 27703 1 99 . 1 1 26 26 ALA CB C 13 19.49705 0.6 . 1 . . . . . 376 ALA CB . 27703 1 100 . 1 1 26 26 ALA N N 15 125.506 0.12 . 1 . . . . . 376 ALA N . 27703 1 101 . 1 1 27 27 LEU H H 1 8.254 0.004 . 1 . . . . . 377 LEU H . 27703 1 102 . 1 1 27 27 LEU CA C 13 55.88517 0.6 . 1 . . . . . 377 LEU CA . 27703 1 103 . 1 1 27 27 LEU CB C 13 42.30754 0.6 . 1 . . . . . 377 LEU CB . 27703 1 104 . 1 1 27 27 LEU N N 15 121.763 0.17 . 1 . . . . . 377 LEU N . 27703 1 105 . 1 1 28 28 ARG H H 1 8.331 0.009 . 1 . . . . . 378 ARG H . 27703 1 106 . 1 1 28 28 ARG CA C 13 56.41414 0.6 . 1 . . . . . 378 ARG CA . 27703 1 107 . 1 1 28 28 ARG CB C 13 30.88642 0.6 . 1 . . . . . 378 ARG CB . 27703 1 108 . 1 1 28 28 ARG N N 15 121.255 0.14 . 1 . . . . . 378 ARG N . 27703 1 109 . 1 1 29 29 ASP H H 1 8.408 0.006 . 1 . . . . . 379 ASP H . 27703 1 110 . 1 1 29 29 ASP CA C 13 54.76288 0.6 . 1 . . . . . 379 ASP CA . 27703 1 111 . 1 1 29 29 ASP CB C 13 41.25974 0.6 . 1 . . . . . 379 ASP CB . 27703 1 112 . 1 1 29 29 ASP N N 15 121.038 0.17 . 1 . . . . . 379 ASP N . 27703 1 113 . 1 1 30 30 GLN H H 1 8.308 0.01 . 1 . . . . . 380 GLN H . 27703 1 114 . 1 1 30 30 GLN CA C 13 55.89154 0.6 . 1 . . . . . 380 GLN CA . 27703 1 115 . 1 1 30 30 GLN CB C 13 29.84247 0.6 . 1 . . . . . 380 GLN CB . 27703 1 116 . 1 1 30 30 GLN N N 15 120.436 0.14 . 1 . . . . . 380 GLN N . 27703 1 117 . 1 1 31 31 ILE H H 1 8.385 0.006 . 1 . . . . . 381 ILE H . 27703 1 118 . 1 1 31 31 ILE CA C 13 59.23129 0.6 . 1 . . . . . 381 ILE CA . 27703 1 119 . 1 1 31 31 ILE CB C 13 38.48425 0.6 . 1 . . . . . 381 ILE CB . 27703 1 120 . 1 1 31 31 ILE N N 15 124.448 0.03 . 1 . . . . . 381 ILE N . 27703 1 121 . 1 1 33 33 GLU H H 1 8.655 0.005 . 1 . . . . . 383 GLU H . 27703 1 122 . 1 1 33 33 GLU CA C 13 56.94647 0.6 . 1 . . . . . 383 GLU CA . 27703 1 123 . 1 1 33 33 GLU CB C 13 30.30235 0.6 . 1 . . . . . 383 GLU CB . 27703 1 124 . 1 1 33 33 GLU N N 15 121.937 0.13 . 1 . . . . . 383 GLU N . 27703 1 125 . 1 1 34 34 LEU H H 1 8.414 0.004 . 1 . . . . . 384 LEU H . 27703 1 126 . 1 1 34 34 LEU CA C 13 55.40409 0.6 . 1 . . . . . 384 LEU CA . 27703 1 127 . 1 1 34 34 LEU CB C 13 42.54021 0.6 . 1 . . . . . 384 LEU CB . 27703 1 128 . 1 1 34 34 LEU N N 15 123.431 0.1 . 1 . . . . . 384 LEU N . 27703 1 129 . 1 1 35 35 GLU H H 1 8.563 0 . 1 . . . . . 385 GLU H . 27703 1 130 . 1 1 35 35 GLU CA C 13 56.66871 0.6 . 1 . . . . . 385 GLU CA . 27703 1 131 . 1 1 35 35 GLU CB C 13 30.39708 0.6 . 1 . . . . . 385 GLU CB . 27703 1 132 . 1 1 35 35 GLU N N 15 121.995 0.09 . 1 . . . . . 385 GLU N . 27703 1 133 . 1 1 36 36 ASN H H 1 8.618 0.004 . 1 . . . . . 386 ASN H . 27703 1 134 . 1 1 36 36 ASN CA C 13 53.48618 0.6 . 1 . . . . . 386 ASN CA . 27703 1 135 . 1 1 36 36 ASN CB C 13 39.02186 0.6 . 1 . . . . . 386 ASN CB . 27703 1 136 . 1 1 36 36 ASN N N 15 120.194 0.09 . 1 . . . . . 386 ASN N . 27703 1 137 . 1 1 37 37 ASN H H 1 8.603 0.006 . 1 . . . . . 387 ASN H . 27703 1 138 . 1 1 37 37 ASN CA C 13 53.51987 0.6 . 1 . . . . . 387 ASN CA . 27703 1 139 . 1 1 37 37 ASN CB C 13 39.10918 0.6 . 1 . . . . . 387 ASN CB . 27703 1 140 . 1 1 37 37 ASN N N 15 119.989 0.08 . 1 . . . . . 387 ASN N . 27703 1 141 . 1 1 38 38 GLU H H 1 8.449 0.001 . 1 . . . . . 388 GLU H . 27703 1 142 . 1 1 38 38 GLU CA C 13 57.15355 0.6 . 1 . . . . . 388 GLU CA . 27703 1 143 . 1 1 38 38 GLU CB C 13 30.27006 0.6 . 1 . . . . . 388 GLU CB . 27703 1 144 . 1 1 38 38 GLU N N 15 121.421 0.11 . 1 . . . . . 388 GLU N . 27703 1 145 . 1 1 39 39 LYS H H 1 8.412 0.003 . 1 . . . . . 389 LYS H . 27703 1 146 . 1 1 39 39 LYS CA C 13 56.33124 0.6 . 1 . . . . . 389 LYS CA . 27703 1 147 . 1 1 39 39 LYS CB C 13 33.18778 0.6 . 1 . . . . . 389 LYS CB . 27703 1 148 . 1 1 39 39 LYS N N 15 122.601 0.1 . 1 . . . . . 389 LYS N . 27703 1 149 . 1 1 40 40 ALA H H 1 8.443 0.002 . 1 . . . . . 390 ALA H . 27703 1 150 . 1 1 40 40 ALA CA C 13 50.80978 0.6 . 1 . . . . . 390 ALA CA . 27703 1 151 . 1 1 40 40 ALA CB C 13 18.10775 0.6 . 1 . . . . . 390 ALA CB . 27703 1 152 . 1 1 40 40 ALA N N 15 127.045 0.09 . 1 . . . . . 390 ALA N . 27703 1 153 . 1 1 42 42 LYS H H 1 8.559 0.001 . 1 . . . . . 392 LYS H . 27703 1 154 . 1 1 42 42 LYS CA C 13 56.76628 0.6 . 1 . . . . . 392 LYS CA . 27703 1 155 . 1 1 42 42 LYS CB C 13 33.05415 0.6 . 1 . . . . . 392 LYS CB . 27703 1 156 . 1 1 42 42 LYS N N 15 123.011 0.14 . 1 . . . . . 392 LYS N . 27703 1 157 . 1 1 43 43 VAL H H 1 8.35 0.007 . 1 . . . . . 393 VAL H . 27703 1 158 . 1 1 43 43 VAL CA C 13 62.77872 0.6 . 1 . . . . . 393 VAL CA . 27703 1 159 . 1 1 43 43 VAL CB C 13 33.0271 0.6 . 1 . . . . . 393 VAL CB . 27703 1 160 . 1 1 43 43 VAL N N 15 123.521 0.03 . 1 . . . . . 393 VAL N . 27703 1 161 . 1 1 44 44 VAL H H 1 8.435 0.016 . 1 . . . . . 394 VAL H . 27703 1 162 . 1 1 44 44 VAL CA C 13 62.63944 0.6 . 1 . . . . . 394 VAL CA . 27703 1 163 . 1 1 44 44 VAL CB C 13 33.04402 0.6 . 1 . . . . . 394 VAL CB . 27703 1 164 . 1 1 44 44 VAL N N 15 126.744 0.03 . 1 . . . . . 394 VAL N . 27703 1 165 . 1 1 45 45 ILE H H 1 8.475 0.011 . 1 . . . . . 395 ILE H . 27703 1 166 . 1 1 45 45 ILE CA C 13 60.77228 0.6 . 1 . . . . . 395 ILE CA . 27703 1 167 . 1 1 45 45 ILE CB C 13 38.50556 0.6 . 1 . . . . . 395 ILE CB . 27703 1 168 . 1 1 45 45 ILE N N 15 127.524 0.04 . 1 . . . . . 395 ILE N . 27703 1 169 . 1 1 46 46 LEU H H 1 8.518 0.008 . 1 . . . . . 396 LEU H . 27703 1 170 . 1 1 46 46 LEU CA C 13 54.97691 0.6 . 1 . . . . . 396 LEU CA . 27703 1 171 . 1 1 46 46 LEU CB C 13 42.47928 0.6 . 1 . . . . . 396 LEU CB . 27703 1 172 . 1 1 46 46 LEU N N 15 128.454 0.08 . 1 . . . . . 396 LEU N . 27703 1 173 . 1 1 47 47 LYS H H 1 8.454 0.005 . 1 . . . . . 397 LYS H . 27703 1 174 . 1 1 47 47 LYS CA C 13 56.57572 0.6 . 1 . . . . . 397 LYS CA . 27703 1 175 . 1 1 47 47 LYS CB C 13 33.14887 0.6 . 1 . . . . . 397 LYS CB . 27703 1 176 . 1 1 47 47 LYS N N 15 123.784 0.07 . 1 . . . . . 397 LYS N . 27703 1 177 . 1 1 48 48 LYS H H 1 8.485 0.007 . 1 . . . . . 398 LYS H . 27703 1 178 . 1 1 48 48 LYS CA C 13 56.56247 0.6 . 1 . . . . . 398 LYS CA . 27703 1 179 . 1 1 48 48 LYS CB C 13 33.24457 0.6 . 1 . . . . . 398 LYS CB . 27703 1 180 . 1 1 48 48 LYS N N 15 123.862 0.05 . 1 . . . . . 398 LYS N . 27703 1 181 . 1 1 49 49 ALA H H 1 8.568 0.004 . 1 . . . . . 399 ALA H . 27703 1 182 . 1 1 49 49 ALA CA C 13 53.01899 0.6 . 1 . . . . . 399 ALA CA . 27703 1 183 . 1 1 49 49 ALA CB C 13 19.39909 0.6 . 1 . . . . . 399 ALA CB . 27703 1 184 . 1 1 49 49 ALA N N 15 126.247 0.09 . 1 . . . . . 399 ALA N . 27703 1 185 . 1 1 50 50 THR H H 1 8.147 0.002 . 1 . . . . . 400 THR H . 27703 1 186 . 1 1 50 50 THR CA C 13 62.22513 0.6 . 1 . . . . . 400 THR CA . 27703 1 187 . 1 1 50 50 THR CB C 13 70.12286 0.6 . 1 . . . . . 400 THR CB . 27703 1 188 . 1 1 50 50 THR N N 15 114.096 0.06 . 1 . . . . . 400 THR N . 27703 1 189 . 1 1 51 51 ALA H H 1 8.417 0.004 . 1 . . . . . 401 ALA H . 27703 1 190 . 1 1 51 51 ALA CA C 13 53.21896 0.6 . 1 . . . . . 401 ALA CA . 27703 1 191 . 1 1 51 51 ALA CB C 13 19.30767 0.6 . 1 . . . . . 401 ALA CB . 27703 1 192 . 1 1 51 51 ALA N N 15 126.333 0.1 . 1 . . . . . 401 ALA N . 27703 1 193 . 1 1 52 52 TYR H H 1 8.246 0.006 . 1 . . . . . 402 TYR H . 27703 1 194 . 1 1 52 52 TYR CA C 13 58.82053 0.6 . 1 . . . . . 402 TYR CA . 27703 1 195 . 1 1 52 52 TYR CB C 13 38.88329 0.6 . 1 . . . . . 402 TYR CB . 27703 1 196 . 1 1 52 52 TYR N N 15 120.42 0.11 . 1 . . . . . 402 TYR N . 27703 1 197 . 1 1 53 53 ILE H H 1 8.114 0.005 . 1 . . . . . 403 ILE H . 27703 1 198 . 1 1 53 53 ILE CA C 13 61.66938 0.6 . 1 . . . . . 403 ILE CA . 27703 1 199 . 1 1 53 53 ILE CB C 13 38.78249 0.6 . 1 . . . . . 403 ILE CB . 27703 1 200 . 1 1 53 53 ILE N N 15 123.486 0.08 . 1 . . . . . 403 ILE N . 27703 1 201 . 1 1 54 54 LEU H H 1 8.329 0.002 . 1 . . . . . 404 LEU H . 27703 1 202 . 1 1 54 54 LEU CA C 13 55.83159 0.6 . 1 . . . . . 404 LEU CA . 27703 1 203 . 1 1 54 54 LEU CB C 13 42.31747 0.6 . 1 . . . . . 404 LEU CB . 27703 1 204 . 1 1 54 54 LEU N N 15 125.904 0.17 . 1 . . . . . 404 LEU N . 27703 1 205 . 1 1 55 55 SER H H 1 8.355 0.002 . 1 . . . . . 405 SER H . 27703 1 206 . 1 1 55 55 SER CA C 13 58.90901 0.6 . 1 . . . . . 405 SER CA . 27703 1 207 . 1 1 55 55 SER CB C 13 63.96537 0.6 . 1 . . . . . 405 SER CB . 27703 1 208 . 1 1 55 55 SER N N 15 117.872 0.11 . 1 . . . . . 405 SER N . 27703 1 209 . 1 1 56 56 VAL H H 1 8.262 0.001 . 1 . . . . . 406 VAL H . 27703 1 210 . 1 1 56 56 VAL CA C 13 63.0798 0.6 . 1 . . . . . 406 VAL CA . 27703 1 211 . 1 1 56 56 VAL CB C 13 32.72771 0.6 . 1 . . . . . 406 VAL CB . 27703 1 212 . 1 1 56 56 VAL N N 15 122.503 0.03 . 1 . . . . . 406 VAL N . 27703 1 213 . 1 1 57 57 GLN H H 1 8.467 0.004 . 1 . . . . . 407 GLN H . 27703 1 214 . 1 1 57 57 GLN CA C 13 56.98294 0.6 . 1 . . . . . 407 GLN CA . 27703 1 215 . 1 1 57 57 GLN CB C 13 29.31253 0.6 . 1 . . . . . 407 GLN CB . 27703 1 216 . 1 1 57 57 GLN N N 15 123.149 0.13 . 1 . . . . . 407 GLN N . 27703 1 217 . 1 1 58 58 ALA H H 1 8.381 0.005 . 1 . . . . . 408 ALA H . 27703 1 218 . 1 1 58 58 ALA CA C 13 53.51389 0.6 . 1 . . . . . 408 ALA CA . 27703 1 219 . 1 1 58 58 ALA CB C 13 19.173 0.6 . 1 . . . . . 408 ALA CB . 27703 1 220 . 1 1 58 58 ALA N N 15 125.044 0.11 . 1 . . . . . 408 ALA N . 27703 1 221 . 1 1 59 59 GLU H H 1 8.446 0 . 1 . . . . . 409 GLU H . 27703 1 222 . 1 1 59 59 GLU CA C 13 57.4144 0.6 . 1 . . . . . 409 GLU CA . 27703 1 223 . 1 1 59 59 GLU CB C 13 30.24936 0.6 . 1 . . . . . 409 GLU CB . 27703 1 224 . 1 1 59 59 GLU N N 15 120.342 0.1 . 1 . . . . . 409 GLU N . 27703 1 225 . 1 1 60 60 GLU H H 1 8.461 0 . 1 . . . . . 410 GLU H . 27703 1 226 . 1 1 60 60 GLU CA C 13 57.26381 0.6 . 1 . . . . . 410 GLU CA . 27703 1 227 . 1 1 60 60 GLU CB C 13 30.46438 0.6 . 1 . . . . . 410 GLU CB . 27703 1 228 . 1 1 60 60 GLU N N 15 121.605 0.12 . 1 . . . . . 410 GLU N . 27703 1 229 . 1 1 61 61 GLN H H 1 8.414 0.007 . 1 . . . . . 411 GLN H . 27703 1 230 . 1 1 61 61 GLN CA C 13 56.8211 0.6 . 1 . . . . . 411 GLN CA . 27703 1 231 . 1 1 61 61 GLN CB C 13 29.64604 0.6 . 1 . . . . . 411 GLN CB . 27703 1 232 . 1 1 61 61 GLN N N 15 121.037 0.18 . 1 . . . . . 411 GLN N . 27703 1 233 . 1 1 62 62 LYS H H 1 8.332 0.01 . 1 . . . . . 412 LYS H . 27703 1 234 . 1 1 62 62 LYS CA C 13 56.85881 0.6 . 1 . . . . . 412 LYS CA . 27703 1 235 . 1 1 62 62 LYS CB C 13 33.00332 0.6 . 1 . . . . . 412 LYS CB . 27703 1 236 . 1 1 62 62 LYS N N 15 122.858 0.14 . 1 . . . . . 412 LYS N . 27703 1 237 . 1 1 63 63 LEU H H 1 8.305 0.01 . 1 . . . . . 413 LEU H . 27703 1 238 . 1 1 63 63 LEU CA C 13 56.08756 0.6 . 1 . . . . . 413 LEU CA . 27703 1 239 . 1 1 63 63 LEU CB C 13 42.2092 0.6 . 1 . . . . . 413 LEU CB . 27703 1 240 . 1 1 63 63 LEU N N 15 123.455 0.23 . 1 . . . . . 413 LEU N . 27703 1 241 . 1 1 64 64 ILE H H 1 8.252 0.009 . 1 . . . . . 414 ILE H . 27703 1 242 . 1 1 64 64 ILE CA C 13 61.92209 0.6 . 1 . . . . . 414 ILE CA . 27703 1 243 . 1 1 64 64 ILE CB C 13 38.81967 0.6 . 1 . . . . . 414 ILE CB . 27703 1 244 . 1 1 64 64 ILE N N 15 122.686 0.15 . 1 . . . . . 414 ILE N . 27703 1 245 . 1 1 65 65 SER H H 1 8.711 0.022 . 1 . . . . . 415 SER H . 27703 1 246 . 1 1 65 65 SER CA C 13 59.03047 0.6 . 1 . . . . . 415 SER CA . 27703 1 247 . 1 1 65 65 SER CB C 13 64.35283 0.6 . 1 . . . . . 415 SER CB . 27703 1 248 . 1 1 65 65 SER N N 15 120.698 0.08 . 1 . . . . . 415 SER N . 27703 1 249 . 1 1 66 66 GLU H H 1 8.697 0.009 . 1 . . . . . 416 GLU H . 27703 1 250 . 1 1 66 66 GLU CA C 13 58.85207 0.6 . 1 . . . . . 416 GLU CA . 27703 1 251 . 1 1 66 66 GLU CB C 13 29.82934 0.6 . 1 . . . . . 416 GLU CB . 27703 1 252 . 1 1 66 66 GLU N N 15 123.197 0.15 . 1 . . . . . 416 GLU N . 27703 1 253 . 1 1 67 67 GLU H H 1 8.529 0.012 . 1 . . . . . 417 GLU H . 27703 1 254 . 1 1 67 67 GLU CA C 13 58.60489 0.6 . 1 . . . . . 417 GLU CA . 27703 1 255 . 1 1 67 67 GLU CB C 13 29.826 0.6 . 1 . . . . . 417 GLU CB . 27703 1 256 . 1 1 67 67 GLU N N 15 120.038 0.11 . 1 . . . . . 417 GLU N . 27703 1 257 . 1 1 68 68 ASP H H 1 8.288 0.011 . 1 . . . . . 418 ASP H . 27703 1 258 . 1 1 68 68 ASP CA C 13 56.30018 0.6 . 1 . . . . . 418 ASP CA . 27703 1 259 . 1 1 68 68 ASP CB C 13 40.9563 0.6 . 1 . . . . . 418 ASP CB . 27703 1 260 . 1 1 68 68 ASP N N 15 121.096 0.1 . 1 . . . . . 418 ASP N . 27703 1 261 . 1 1 69 69 LEU H H 1 8.139 0.004 . 1 . . . . . 419 LEU H . 27703 1 262 . 1 1 69 69 LEU CA C 13 57.32467 0.6 . 1 . . . . . 419 LEU CA . 27703 1 263 . 1 1 69 69 LEU CB C 13 42.03909 0.6 . 1 . . . . . 419 LEU CB . 27703 1 264 . 1 1 69 69 LEU N N 15 122.346 0.09 . 1 . . . . . 419 LEU N . 27703 1 265 . 1 1 70 70 LEU H H 1 8.157 0.015 . 1 . . . . . 420 LEU H . 27703 1 266 . 1 1 70 70 LEU CA C 13 57.28872 0.6 . 1 . . . . . 420 LEU CA . 27703 1 267 . 1 1 70 70 LEU CB C 13 41.90434 0.6 . 1 . . . . . 420 LEU CB . 27703 1 268 . 1 1 70 70 LEU N N 15 121.077 0.33 . 1 . . . . . 420 LEU N . 27703 1 269 . 1 1 71 71 ARG H H 1 8.084 0.029 . 1 . . . . . 421 ARG H . 27703 1 270 . 1 1 71 71 ARG CA C 13 58.58296 0.6 . 1 . . . . . 421 ARG CA . 27703 1 271 . 1 1 71 71 ARG CB C 13 30.34374 0.6 . 1 . . . . . 421 ARG CB . 27703 1 272 . 1 1 71 71 ARG N N 15 120.87 0.31 . 1 . . . . . 421 ARG N . 27703 1 273 . 1 1 72 72 LYS H H 1 8.227 0.028 . 1 . . . . . 422 LYS H . 27703 1 274 . 1 1 72 72 LYS CA C 13 58.40225 0.6 . 1 . . . . . 422 LYS CA . 27703 1 275 . 1 1 72 72 LYS CB C 13 32.80746 0.6 . 1 . . . . . 422 LYS CB . 27703 1 276 . 1 1 72 72 LYS N N 15 121.372 0.37 . 1 . . . . . 422 LYS N . 27703 1 277 . 1 1 73 73 ARG H H 1 8.317 0.025 . 1 . . . . . 423 ARG H . 27703 1 278 . 1 1 73 73 ARG CA C 13 56.43394 0.6 . 1 . . . . . 423 ARG CA . 27703 1 279 . 1 1 73 73 ARG CB C 13 30.8796 0.6 . 1 . . . . . 423 ARG CB . 27703 1 280 . 1 1 73 73 ARG N N 15 121.316 0.35 . 1 . . . . . 423 ARG N . 27703 1 281 . 1 1 74 74 ARG H H 1 8.364 0.023 . 1 . . . . . 424 ARG H . 27703 1 282 . 1 1 74 74 ARG CA C 13 56.43161 0.6 . 1 . . . . . 424 ARG CA . 27703 1 283 . 1 1 74 74 ARG CB C 13 30.64153 0.6 . 1 . . . . . 424 ARG CB . 27703 1 284 . 1 1 74 74 ARG N N 15 121.497 0.35 . 1 . . . . . 424 ARG N . 27703 1 285 . 1 1 75 75 GLU H H 1 8.425 0.02 . 1 . . . . . 425 GLU H . 27703 1 286 . 1 1 75 75 GLU CA C 13 57.47805 0.6 . 1 . . . . . 425 GLU CA . 27703 1 287 . 1 1 75 75 GLU CB C 13 30.13963 0.6 . 1 . . . . . 425 GLU CB . 27703 1 288 . 1 1 75 75 GLU N N 15 121.467 0.31 . 1 . . . . . 425 GLU N . 27703 1 289 . 1 1 76 76 GLN H H 1 8.377 0.026 . 1 . . . . . 426 GLN H . 27703 1 290 . 1 1 76 76 GLN CA C 13 57.26994 0.6 . 1 . . . . . 426 GLN CA . 27703 1 291 . 1 1 76 76 GLN CB C 13 29.49191 0.6 . 1 . . . . . 426 GLN CB . 27703 1 292 . 1 1 76 76 GLN N N 15 120.901 0.38 . 1 . . . . . 426 GLN N . 27703 1 293 . 1 1 77 77 LEU H H 1 8.208 0.023 . 1 . . . . . 427 LEU H . 27703 1 294 . 1 1 77 77 LEU CA C 13 56.49196 0.6 . 1 . . . . . 427 LEU CA . 27703 1 295 . 1 1 77 77 LEU CB C 13 42.22736 0.6 . 1 . . . . . 427 LEU CB . 27703 1 296 . 1 1 77 77 LEU N N 15 122.795 0.31 . 1 . . . . . 427 LEU N . 27703 1 297 . 1 1 78 78 LYS H H 1 8.21 0.025 . 1 . . . . . 428 LYS H . 27703 1 298 . 1 1 78 78 LYS CA C 13 57.48762 0.6 . 1 . . . . . 428 LYS CA . 27703 1 299 . 1 1 78 78 LYS CB C 13 33.15649 0.6 . 1 . . . . . 428 LYS CB . 27703 1 300 . 1 1 78 78 LYS N N 15 121.188 0.25 . 1 . . . . . 428 LYS N . 27703 1 301 . 1 1 79 79 HIS H H 1 8.39 0.074 . 1 . . . . . 429 HIS H . 27703 1 302 . 1 1 79 79 HIS CA C 13 56.49683 0.6 . 1 . . . . . 429 HIS CA . 27703 1 303 . 1 1 79 79 HIS CB C 13 29.35998 0.6 . 1 . . . . . 429 HIS CB . 27703 1 304 . 1 1 79 79 HIS N N 15 118.98 0.03 . 1 . . . . . 429 HIS N . 27703 1 305 . 1 1 80 80 LYS H H 1 8.404 0.052 . 1 . . . . . 430 LYS H . 27703 1 306 . 1 1 80 80 LYS CA C 13 56.95825 0.6 . 1 . . . . . 430 LYS CA . 27703 1 307 . 1 1 80 80 LYS CB C 13 32.98446 0.6 . 1 . . . . . 430 LYS CB . 27703 1 308 . 1 1 80 80 LYS N N 15 122.951 0.32 . 1 . . . . . 430 LYS N . 27703 1 309 . 1 1 81 81 LEU H H 1 8.436 0.006 . 1 . . . . . 431 LEU H . 27703 1 310 . 1 1 81 81 LEU CA C 13 55.79377 0.6 . 1 . . . . . 431 LEU CA . 27703 1 311 . 1 1 81 81 LEU CB C 13 42.25496 0.6 . 1 . . . . . 431 LEU CB . 27703 1 312 . 1 1 81 81 LEU N N 15 122.906 0.33 . 1 . . . . . 431 LEU N . 27703 1 313 . 1 1 82 82 GLU H H 1 8.428 0.016 . 1 . . . . . 432 GLU H . 27703 1 314 . 1 1 82 82 GLU CA C 13 57.25992 0.6 . 1 . . . . . 432 GLU CA . 27703 1 315 . 1 1 82 82 GLU CB C 13 30.25321 0.6 . 1 . . . . . 432 GLU CB . 27703 1 316 . 1 1 82 82 GLU N N 15 121.927 0.27 . 1 . . . . . 432 GLU N . 27703 1 317 . 1 1 83 83 GLN H H 1 8.387 0.014 . 1 . . . . . 433 GLN H . 27703 1 318 . 1 1 83 83 GLN CA C 13 56.55931 0.6 . 1 . . . . . 433 GLN CA . 27703 1 319 . 1 1 83 83 GLN CB C 13 29.49317 0.6 . 1 . . . . . 433 GLN CB . 27703 1 320 . 1 1 83 83 GLN N N 15 121.222 0.18 . 1 . . . . . 433 GLN N . 27703 1 321 . 1 1 84 84 LEU H H 1 8.341 0.017 . 1 . . . . . 434 LEU H . 27703 1 322 . 1 1 84 84 LEU CA C 13 55.94875 0.6 . 1 . . . . . 434 LEU CA . 27703 1 323 . 1 1 84 84 LEU CB C 13 42.28378 0.6 . 1 . . . . . 434 LEU CB . 27703 1 324 . 1 1 84 84 LEU N N 15 123.529 0.27 . 1 . . . . . 434 LEU N . 27703 1 325 . 1 1 85 85 ARG H H 1 8.401 0.014 . 1 . . . . . 435 ARG H . 27703 1 326 . 1 1 85 85 ARG CA C 13 56.67661 0.6 . 1 . . . . . 435 ARG CA . 27703 1 327 . 1 1 85 85 ARG CB C 13 30.96965 0.6 . 1 . . . . . 435 ARG CB . 27703 1 328 . 1 1 85 85 ARG N N 15 121.645 0.17 . 1 . . . . . 435 ARG N . 27703 1 329 . 1 1 86 86 ASN H H 1 8.525 0.01 . 1 . . . . . 436 ASN H . 27703 1 330 . 1 1 86 86 ASN CA C 13 53.48649 0.6 . 1 . . . . . 436 ASN CA . 27703 1 331 . 1 1 86 86 ASN CB C 13 39.27872 0.6 . 1 . . . . . 436 ASN CB . 27703 1 332 . 1 1 86 86 ASN N N 15 120.223 0.16 . 1 . . . . . 436 ASN N . 27703 1 333 . 1 1 87 87 SER H H 1 7.995 0.006 . 1 . . . . . 437 SER H . 27703 1 334 . 1 1 87 87 SER CA C 13 60.43019 0.6 . 1 . . . . . 437 SER CA . 27703 1 335 . 1 1 87 87 SER CB C 13 64.85775 0.6 . 1 . . . . . 437 SER CB . 27703 1 336 . 1 1 87 87 SER N N 15 121.558 0.1 . 1 . . . . . 437 SER N . 27703 1 stop_ save_