################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52603 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone NMR assignments of BACH1 BTB domain mutant F9A' _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 $chem_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 2 '2D 1H-15N TROSY' . . . 52603 1 3 '3D HNCA' . . . 52603 1 4 '2D 1H-15N HSQC' . . . 52603 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 $software_1 . . 52603 1 2 $software_2 . . 52603 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 MET CA C 13 55.35453454 . . . . . . . . 6 MET CA . 52603 1 2 . 1 . 1 3 3 SER H H 1 8.475790873 . . . . . . . . 7 SER H . 52603 1 3 . 1 . 1 3 3 SER CA C 13 58.24775618 0.004311980339 . . . . . . . 7 SER CA . 52603 1 4 . 1 . 1 3 3 SER N N 15 117.8177418 . . . . . . . . 7 SER N . 52603 1 5 . 1 . 1 4 4 VAL H H 1 7.951002347 . . . . . . . . 8 VAL H . 52603 1 6 . 1 . 1 4 4 VAL CA C 13 60.46756996 0.02359171593 . . . . . . . 8 VAL CA . 52603 1 7 . 1 . 1 4 4 VAL N N 15 119.2056973 . . . . . . . . 8 VAL N . 52603 1 8 . 1 . 1 5 5 ALA H H 1 8.732157243 . . . . . . . . 9 ALA H . 52603 1 9 . 1 . 1 5 5 ALA CA C 13 51.13167563 0.003555384955 . . . . . . . 9 ALA CA . 52603 1 10 . 1 . 1 5 5 ALA N N 15 126.8887212 . . . . . . . . 9 ALA N . 52603 1 11 . 1 . 1 6 6 ALA H H 1 8.240377504 . . . . . . . . 10 ALA H . 52603 1 12 . 1 . 1 6 6 ALA CA C 13 50.80428711 0.004289941492 . . . . . . . 10 ALA CA . 52603 1 13 . 1 . 1 6 6 ALA N N 15 122.7464878 . . . . . . . . 10 ALA N . 52603 1 14 . 1 . 1 7 7 TYR H H 1 8.655621248 . . . . . . . . 11 TYR H . 52603 1 15 . 1 . 1 7 7 TYR CA C 13 56.72918407 0.01175682248 . . . . . . . 11 TYR CA . 52603 1 16 . 1 . 1 7 7 TYR N N 15 123.0237777 . . . . . . . . 11 TYR N . 52603 1 17 . 1 . 1 8 8 GLU H H 1 7.885789008 . . . . . . . . 12 GLU H . 52603 1 18 . 1 . 1 8 8 GLU CA C 13 53.582204 0.001831169175 . . . . . . . 12 GLU CA . 52603 1 19 . 1 . 1 8 8 GLU N N 15 127.1244683 . . . . . . . . 12 GLU N . 52603 1 20 . 1 . 1 9 9 SER H H 1 8.080032816 . . . . . . . . 13 SER H . 52603 1 21 . 1 . 1 9 9 SER CA C 13 55.47328286 . . . . . . . . 13 SER CA . 52603 1 22 . 1 . 1 9 9 SER N N 15 115.3893028 . . . . . . . . 13 SER N . 52603 1 23 . 1 . 1 10 10 SER CA C 13 60.94269719 . . . . . . . . 14 SER CA . 52603 1 24 . 1 . 1 11 11 VAL H H 1 7.262832784 . . . . . . . . 15 VAL H . 52603 1 25 . 1 . 1 11 11 VAL CA C 13 61.07787007 0.002226918768 . . . . . . . 15 VAL CA . 52603 1 26 . 1 . 1 11 11 VAL N N 15 112.261969 . . . . . . . . 15 VAL N . 52603 1 27 . 1 . 1 12 12 HIS H H 1 7.274388216 . . . . . . . . 16 HIS H . 52603 1 28 . 1 . 1 12 12 HIS CA C 13 60.8912314 0.006237982246 . . . . . . . 16 HIS CA . 52603 1 29 . 1 . 1 12 12 HIS N N 15 121.937734 . . . . . . . . 16 HIS N . 52603 1 30 . 1 . 1 13 13 SER H H 1 9.306182924 . . . . . . . . 17 SER H . 52603 1 31 . 1 . 1 13 13 SER CA C 13 62.10189986 0.02743288688 . . . . . . . 17 SER CA . 52603 1 32 . 1 . 1 13 13 SER N N 15 113.4219225 . . . . . . . . 17 SER N . 52603 1 33 . 1 . 1 14 14 THR H H 1 7.674319741 . . . . . . . . 18 THR H . 52603 1 34 . 1 . 1 14 14 THR CA C 13 66.6812049 0.02484588325 . . . . . . . 18 THR CA . 52603 1 35 . 1 . 1 14 14 THR N N 15 120.5140436 . . . . . . . . 18 THR N . 52603 1 36 . 1 . 1 15 15 ASN H H 1 8.122744081 . . . . . . . . 19 ASN H . 52603 1 37 . 1 . 1 15 15 ASN CA C 13 55.4983056 0.01447511464 . . . . . . . 19 ASN CA . 52603 1 38 . 1 . 1 15 15 ASN N N 15 121.7997509 . . . . . . . . 19 ASN N . 52603 1 39 . 1 . 1 16 16 VAL H H 1 8.669289023 . . . . . . . . 20 VAL H . 52603 1 40 . 1 . 1 16 16 VAL CA C 13 67.20257794 0.03596899287 . . . . . . . 20 VAL CA . 52603 1 41 . 1 . 1 16 16 VAL N N 15 123.076414 . . . . . . . . 20 VAL N . 52603 1 42 . 1 . 1 17 17 LEU H H 1 7.527881119 . . . . . . . . 21 LEU H . 52603 1 43 . 1 . 1 17 17 LEU CA C 13 58.42150553 0.0125616772 . . . . . . . 21 LEU CA . 52603 1 44 . 1 . 1 17 17 LEU N N 15 121.2015088 . . . . . . . . 21 LEU N . 52603 1 45 . 1 . 1 18 18 LEU H H 1 8.387135449 . . . . . . . . 22 LEU H . 52603 1 46 . 1 . 1 18 18 LEU CA C 13 57.44231789 0.001961825362 . . . . . . . 22 LEU CA . 52603 1 47 . 1 . 1 18 18 LEU N N 15 116.162703 . . . . . . . . 22 LEU N . 52603 1 48 . 1 . 1 19 19 SER H H 1 7.932260571 . . . . . . . . 23 SER H . 52603 1 49 . 1 . 1 19 19 SER CA C 13 62.27708421 0.01559016348 . . . . . . . 23 SER CA . 52603 1 50 . 1 . 1 19 19 SER N N 15 118.561238 . . . . . . . . 23 SER N . 52603 1 51 . 1 . 1 20 20 LEU H H 1 8.559053082 . . . . . . . . 24 LEU H . 52603 1 52 . 1 . 1 20 20 LEU CA C 13 58.1239098 0.1073201001 . . . . . . . 24 LEU CA . 52603 1 53 . 1 . 1 20 20 LEU N N 15 124.0763635 . . . . . . . . 24 LEU N . 52603 1 54 . 1 . 1 21 21 ASN H H 1 9.077689868 . . . . . . . . 25 ASN H . 52603 1 55 . 1 . 1 21 21 ASN CA C 13 56.20330298 0.0002898981691 . . . . . . . 25 ASN CA . 52603 1 56 . 1 . 1 21 21 ASN N N 15 118.5141447 . . . . . . . . 25 ASN N . 52603 1 57 . 1 . 1 22 22 ASP H H 1 7.908702999 . . . . . . . . 26 ASP H . 52603 1 58 . 1 . 1 22 22 ASP CA C 13 57.83395636 0.001538295444 . . . . . . . 26 ASP CA . 52603 1 59 . 1 . 1 22 22 ASP N N 15 120.2087762 . . . . . . . . 26 ASP N . 52603 1 60 . 1 . 1 23 23 GLN H H 1 7.857272294 . . . . . . . . 27 GLN H . 52603 1 61 . 1 . 1 23 23 GLN CA C 13 59.22851198 0.002247088619 . . . . . . . 27 GLN CA . 52603 1 62 . 1 . 1 23 23 GLN N N 15 118.49458 . . . . . . . . 27 GLN N . 52603 1 63 . 1 . 1 24 24 ARG H H 1 7.979414033 . . . . . . . . 28 ARG H . 52603 1 64 . 1 . 1 24 24 ARG CA C 13 59.0697166 . . . . . . . . 28 ARG CA . 52603 1 65 . 1 . 1 24 24 ARG N N 15 118.6851117 . . . . . . . . 28 ARG N . 52603 1 66 . 1 . 1 25 25 LYS H H 1 8.340805618 . . . . . . . . 29 LYS H . 52603 1 67 . 1 . 1 25 25 LYS CA C 13 59.11284862 0.009404410816 . . . . . . . 29 LYS CA . 52603 1 68 . 1 . 1 25 25 LYS N N 15 118.1741968 . . . . . . . . 29 LYS N . 52603 1 69 . 1 . 1 26 26 LYS H H 1 7.603348653 . . . . . . . . 30 LYS H . 52603 1 70 . 1 . 1 26 26 LYS CA C 13 56.10194344 0.04386575562 . . . . . . . 30 LYS CA . 52603 1 71 . 1 . 1 26 26 LYS N N 15 116.9333487 . . . . . . . . 30 LYS N . 52603 1 72 . 1 . 1 27 27 ASP H H 1 7.906180893 . . . . . . . . 31 ASP H . 52603 1 73 . 1 . 1 27 27 ASP CA C 13 54.13130355 0.02211261641 . . . . . . . 31 ASP CA . 52603 1 74 . 1 . 1 27 27 ASP N N 15 121.339746 . . . . . . . . 31 ASP N . 52603 1 75 . 1 . 1 28 28 VAL H H 1 8.288150498 . . . . . . . . 32 VAL H . 52603 1 76 . 1 . 1 28 28 VAL CA C 13 60.72813707 0.003566584035 . . . . . . . 32 VAL CA . 52603 1 77 . 1 . 1 28 28 VAL N N 15 118.7988421 . . . . . . . . 32 VAL N . 52603 1 78 . 1 . 1 29 29 LEU H H 1 8.345496759 . . . . . . . . 33 LEU H . 52603 1 79 . 1 . 1 29 29 LEU CA C 13 55.6021358 0.07576573267 . . . . . . . 33 LEU CA . 52603 1 80 . 1 . 1 29 29 LEU N N 15 113.7018881 . . . . . . . . 33 LEU N . 52603 1 81 . 1 . 1 30 30 CYS H H 1 7.778047099 . . . . . . . . 34 CYS H . 52603 1 82 . 1 . 1 30 30 CYS CA C 13 60.71572561 0.007322980483 . . . . . . . 34 CYS CA . 52603 1 83 . 1 . 1 30 30 CYS N N 15 115.2018122 . . . . . . . . 34 CYS N . 52603 1 84 . 1 . 1 31 31 ASP H H 1 8.031566732 . . . . . . . . 35 ASP H . 52603 1 85 . 1 . 1 31 31 ASP CA C 13 54.40389286 . . . . . . . . 35 ASP CA . 52603 1 86 . 1 . 1 31 31 ASP N N 15 114.3176304 . . . . . . . . 35 ASP N . 52603 1 87 . 1 . 1 32 32 VAL H H 1 7.760041344 . . . . . . . . 36 VAL H . 52603 1 88 . 1 . 1 32 32 VAL CA C 13 59.37069263 0.0006875714046 . . . . . . . 36 VAL CA . 52603 1 89 . 1 . 1 32 32 VAL N N 15 118.6844096 . . . . . . . . 36 VAL N . 52603 1 90 . 1 . 1 33 33 THR H H 1 8.125838826 . . . . . . . . 37 THR H . 52603 1 91 . 1 . 1 33 33 THR CA C 13 61.35317055 0.006082159581 . . . . . . . 37 THR CA . 52603 1 92 . 1 . 1 33 33 THR N N 15 123.1389109 . . . . . . . . 37 THR N . 52603 1 93 . 1 . 1 34 34 ILE H H 1 9.260738146 . . . . . . . . 38 ILE H . 52603 1 94 . 1 . 1 34 34 ILE CA C 13 57.98973052 0.01577424212 . . . . . . . 38 ILE CA . 52603 1 95 . 1 . 1 34 34 ILE N N 15 127.2012054 . . . . . . . . 38 ILE N . 52603 1 96 . 1 . 1 35 35 PHE H H 1 9.135311368 . . . . . . . . 39 PHE H . 52603 1 97 . 1 . 1 35 35 PHE CA C 13 56.51099336 0.04025853434 . . . . . . . 39 PHE CA . 52603 1 98 . 1 . 1 35 35 PHE N N 15 125.4714854 . . . . . . . . 39 PHE N . 52603 1 99 . 1 . 1 36 36 VAL H H 1 8.739006615 . . . . . . . . 40 VAL H . 52603 1 100 . 1 . 1 36 36 VAL CA C 13 60.58735617 0.03154727292 . . . . . . . 40 VAL CA . 52603 1 101 . 1 . 1 36 36 VAL N N 15 123.6656119 . . . . . . . . 40 VAL N . 52603 1 102 . 1 . 1 37 37 GLU H H 1 9.05602843 . . . . . . . . 41 GLU H . 52603 1 103 . 1 . 1 37 37 GLU CA C 13 57.37869006 0.02928074729 . . . . . . . 41 GLU CA . 52603 1 104 . 1 . 1 37 37 GLU N N 15 125.3444646 . . . . . . . . 41 GLU N . 52603 1 105 . 1 . 1 38 38 GLY H H 1 8.653127629 . . . . . . . . 42 GLY H . 52603 1 106 . 1 . 1 38 38 GLY CA C 13 45.08616834 0.01437368431 . . . . . . . 42 GLY CA . 52603 1 107 . 1 . 1 38 38 GLY N N 15 104.5300229 . . . . . . . . 42 GLY N . 52603 1 108 . 1 . 1 39 39 GLN H H 1 8.528545036 . . . . . . . . 43 GLN H . 52603 1 109 . 1 . 1 39 39 GLN CA C 13 54.48873141 0.01058574773 . . . . . . . 43 GLN CA . 52603 1 110 . 1 . 1 39 39 GLN N N 15 122.3889488 . . . . . . . . 43 GLN N . 52603 1 111 . 1 . 1 40 40 ARG H H 1 8.049068313 . . . . . . . . 44 ARG H . 52603 1 112 . 1 . 1 40 40 ARG CA C 13 55.22241527 0.005671026307 . . . . . . . 44 ARG CA . 52603 1 113 . 1 . 1 40 40 ARG N N 15 121.3265025 . . . . . . . . 44 ARG N . 52603 1 114 . 1 . 1 41 41 PHE H H 1 9.18442409 . . . . . . . . 45 PHE H . 52603 1 115 . 1 . 1 41 41 PHE CA C 13 56.92356337 0.04246737435 . . . . . . . 45 PHE CA . 52603 1 116 . 1 . 1 41 41 PHE N N 15 122.8889235 . . . . . . . . 45 PHE N . 52603 1 117 . 1 . 1 42 42 ARG H H 1 8.33329354 . . . . . . . . 46 ARG H . 52603 1 118 . 1 . 1 42 42 ARG CA C 13 52.82412692 0.04075238854 . . . . . . . 46 ARG CA . 52603 1 119 . 1 . 1 42 42 ARG N N 15 122.3889488 . . . . . . . . 46 ARG N . 52603 1 120 . 1 . 1 43 43 ALA H H 1 7.997705032 . . . . . . . . 47 ALA H . 52603 1 121 . 1 . 1 43 43 ALA CA C 13 51.23585716 0.004266466945 . . . . . . . 47 ALA CA . 52603 1 122 . 1 . 1 43 43 ALA N N 15 117.0142206 . . . . . . . . 47 ALA N . 52603 1 123 . 1 . 1 44 44 HIS H H 1 7.656291566 . . . . . . . . 48 HIS H . 52603 1 124 . 1 . 1 44 44 HIS CA C 13 54.98267638 . . . . . . . . 48 HIS CA . 52603 1 125 . 1 . 1 44 44 HIS N N 15 118.0618805 . . . . . . . . 48 HIS N . 52603 1 126 . 1 . 1 46 46 SER H H 1 9.205823663 . . . . . . . . 50 SER H . 52603 1 127 . 1 . 1 46 46 SER CA C 13 60.56359309 0.006870390837 . . . . . . . 50 SER CA . 52603 1 128 . 1 . 1 46 46 SER N N 15 116.2642585 . . . . . . . . 50 SER N . 52603 1 129 . 1 . 1 47 47 VAL H H 1 6.515013984 . . . . . . . . 51 VAL H . 52603 1 130 . 1 . 1 47 47 VAL CA C 13 65.96685605 0.02920720632 . . . . . . . 51 VAL CA . 52603 1 131 . 1 . 1 47 47 VAL N N 15 122.5764393 . . . . . . . . 51 VAL N . 52603 1 132 . 1 . 1 48 48 LEU H H 1 8.009592911 . . . . . . . . 52 LEU H . 52603 1 133 . 1 . 1 48 48 LEU CA C 13 58.13088959 0 . . . . . . . 52 LEU CA . 52603 1 134 . 1 . 1 48 48 LEU N N 15 117.3667364 . . . . . . . . 52 LEU N . 52603 1 135 . 1 . 1 49 49 ALA H H 1 8.309546323 . . . . . . . . 53 ALA H . 52603 1 136 . 1 . 1 49 49 ALA CA C 13 54.51574721 0.03856070154 . . . . . . . 53 ALA CA . 52603 1 137 . 1 . 1 49 49 ALA N N 15 117.9767884 . . . . . . . . 53 ALA N . 52603 1 138 . 1 . 1 50 50 ALA H H 1 7.424153762 . . . . . . . . 54 ALA H . 52603 1 139 . 1 . 1 50 50 ALA CA C 13 53.5974821 0.01397828759 . . . . . . . 54 ALA CA . 52603 1 140 . 1 . 1 50 50 ALA N N 15 116.7017364 . . . . . . . . 54 ALA N . 52603 1 141 . 1 . 1 51 51 CYS H H 1 7.662116523 . . . . . . . . 55 CYS H . 52603 1 142 . 1 . 1 51 51 CYS CA C 13 60.79168896 0.06621827558 . . . . . . . 55 CYS CA . 52603 1 143 . 1 . 1 51 51 CYS N N 15 111.0770208 . . . . . . . . 55 CYS N . 52603 1 144 . 1 . 1 52 52 SER H H 1 7.709860052 . . . . . . . . 56 SER H . 52603 1 145 . 1 . 1 52 52 SER CA C 13 55.40761364 0.01057951709 . . . . . . . 56 SER CA . 52603 1 146 . 1 . 1 52 52 SER N N 15 116.6276355 . . . . . . . . 56 SER N . 52603 1 147 . 1 . 1 53 53 SER H H 1 8.207866762 . . . . . . . . 57 SER H . 52603 1 148 . 1 . 1 53 53 SER CA C 13 61.77244847 0.0008471967279 . . . . . . . 57 SER CA . 52603 1 149 . 1 . 1 53 53 SER N N 15 126.201256 . . . . . . . . 57 SER N . 52603 1 150 . 1 . 1 54 54 TYR H H 1 7.304325863 . . . . . . . . 58 TYR H . 52603 1 151 . 1 . 1 54 54 TYR CA C 13 61.11676229 0.01083644106 . . . . . . . 58 TYR CA . 52603 1 152 . 1 . 1 54 54 TYR N N 15 121.9747799 . . . . . . . . 58 TYR N . 52603 1 153 . 1 . 1 55 55 PHE H H 1 8.150245263 . . . . . . . . 59 PHE H . 52603 1 154 . 1 . 1 55 55 PHE CA C 13 62.07771127 0.0000967 . . . . . . . 59 PHE CA . 52603 1 155 . 1 . 1 55 55 PHE N N 15 116.3892522 . . . . . . . . 59 PHE N . 52603 1 156 . 1 . 1 56 56 HIS H H 1 8.735999751 . . . . . . . . 60 HIS H . 52603 1 157 . 1 . 1 56 56 HIS CA C 13 62.09263385 0.04243943095 . . . . . . . 60 HIS CA . 52603 1 158 . 1 . 1 56 56 HIS N N 15 119.8265784 . . . . . . . . 60 HIS N . 52603 1 159 . 1 . 1 57 57 SER H H 1 7.906180893 . . . . . . . . 61 SER H . 52603 1 160 . 1 . 1 57 57 SER CA C 13 61.14971382 0.002885785468 . . . . . . . 61 SER CA . 52603 1 161 . 1 . 1 57 57 SER N N 15 110.9520272 . . . . . . . . 61 SER N . 52603 1 162 . 1 . 1 58 58 ARG H H 1 7.271613531 . . . . . . . . 62 ARG H . 52603 1 163 . 1 . 1 58 58 ARG CA C 13 56.02065393 0.07483849231 . . . . . . . 62 ARG CA . 52603 1 164 . 1 . 1 58 58 ARG N N 15 118.4516479 . . . . . . . . 62 ARG N . 52603 1 165 . 1 . 1 59 59 ILE H H 1 7.741437443 . . . . . . . . 63 ILE H . 52603 1 166 . 1 . 1 59 59 ILE CA C 13 63.41788921 0.07367715984 . . . . . . . 63 ILE CA . 52603 1 167 . 1 . 1 59 59 ILE N N 15 117.3892016 . . . . . . . . 63 ILE N . 52603 1 168 . 1 . 1 60 60 VAL H H 1 7.930373387 . . . . . . . . 64 VAL H . 52603 1 169 . 1 . 1 60 60 VAL CA C 13 65.22627925 0.03267312794 . . . . . . . 64 VAL CA . 52603 1 170 . 1 . 1 60 60 VAL N N 15 119.2263454 . . . . . . . . 64 VAL N . 52603 1 171 . 1 . 1 61 61 GLY H H 1 8.668882049 . . . . . . . . 65 GLY H . 52603 1 172 . 1 . 1 61 61 GLY CA C 13 44.55134187 0.01341615431 . . . . . . . 65 GLY CA . 52603 1 173 . 1 . 1 61 61 GLY N N 15 113.7018881 . . . . . . . . 65 GLY N . 52603 1 174 . 1 . 1 62 62 GLN H H 1 7.497373073 . . . . . . . . 66 GLN H . 52603 1 175 . 1 . 1 62 62 GLN CA C 13 54.4449361 0.03946309165 . . . . . . . 66 GLN CA . 52603 1 176 . 1 . 1 62 62 GLN N N 15 118.2016605 . . . . . . . . 66 GLN N . 52603 1 177 . 1 . 1 63 63 ALA H H 1 8.394309633 . . . . . . . . 67 ALA H . 52603 1 178 . 1 . 1 63 63 ALA CA C 13 52.11373306 0.01450370066 . . . . . . . 67 ALA CA . 52603 1 179 . 1 . 1 63 63 ALA N N 15 124.4513445 . . . . . . . . 67 ALA N . 52603 1 180 . 1 . 1 64 64 ASP H H 1 8.202728376 . . . . . . . . 68 ASP H . 52603 1 181 . 1 . 1 64 64 ASP CA C 13 54.58235421 0.00573035888 . . . . . . . 68 ASP CA . 52603 1 182 . 1 . 1 64 64 ASP N N 15 118.93168 . . . . . . . . 68 ASP N . 52603 1 183 . 1 . 1 65 65 GLY H H 1 8.162448481 . . . . . . . . 69 GLY H . 52603 1 184 . 1 . 1 65 65 GLY CA C 13 44.19504463 0.009357243774 . . . . . . . 69 GLY CA . 52603 1 185 . 1 . 1 65 65 GLY N N 15 108.8271346 . . . . . . . . 69 GLY N . 52603 1 186 . 1 . 1 66 66 GLU H H 1 8.241769401 . . . . . . . . 70 GLU H . 52603 1 187 . 1 . 1 66 66 GLU CA C 13 57.01365116 0.02704067575 . . . . . . . 70 GLU CA . 52603 1 188 . 1 . 1 66 66 GLU N N 15 120.9515215 . . . . . . . . 70 GLU N . 52603 1 189 . 1 . 1 67 67 LEU H H 1 8.058721124 . . . . . . . . 71 LEU H . 52603 1 190 . 1 . 1 67 67 LEU CA C 13 53.98910334 0.006467143999 . . . . . . . 71 LEU CA . 52603 1 191 . 1 . 1 67 67 LEU N N 15 125.3263002 . . . . . . . . 71 LEU N . 52603 1 192 . 1 . 1 68 68 ASN H H 1 8.632272393 . . . . . . . . 72 ASN H . 52603 1 193 . 1 . 1 68 68 ASN CA C 13 51.55073269 0.0309673734 . . . . . . . 72 ASN CA . 52603 1 194 . 1 . 1 68 68 ASN N N 15 124.5138413 . . . . . . . . 72 ASN N . 52603 1 195 . 1 . 1 69 69 ILE H H 1 9.120401133 . . . . . . . . 73 ILE H . 52603 1 196 . 1 . 1 69 69 ILE CA C 13 60.17209693 0.01482959836 . . . . . . . 73 ILE CA . 52603 1 197 . 1 . 1 69 69 ILE N N 15 123.076414 . . . . . . . . 73 ILE N . 52603 1 198 . 1 . 1 70 70 THR H H 1 8.998368948 . . . . . . . . 74 THR H . 52603 1 199 . 1 . 1 70 70 THR CA C 13 62.0209753 0.01303512229 . . . . . . . 74 THR CA . 52603 1 200 . 1 . 1 70 70 THR N N 15 125.2013066 . . . . . . . . 74 THR N . 52603 1 201 . 1 . 1 71 71 LEU H H 1 8.652836323 . . . . . . . . 75 LEU H . 52603 1 202 . 1 . 1 71 71 LEU CA C 13 51.68938753 . . . . . . . . 75 LEU CA . 52603 1 203 . 1 . 1 71 71 LEU N N 15 128.5761359 . . . . . . . . 75 LEU N . 52603 1 204 . 1 . 1 73 73 GLU H H 1 8.565154692 . . . . . . . . 77 GLU H . 52603 1 205 . 1 . 1 73 73 GLU CA C 13 60.41692169 1.912226709 . . . . . . . 77 GLU CA . 52603 1 206 . 1 . 1 73 73 GLU N N 15 116.8892269 . . . . . . . . 77 GLU N . 52603 1 207 . 1 . 1 74 74 GLU H H 1 8.655403626 . . . . . . . . 78 GLU H . 52603 1 208 . 1 . 1 74 74 GLU CA C 13 59.14523855 0.02589682117 . . . . . . . 78 GLU CA . 52603 1 209 . 1 . 1 74 74 GLU N N 15 118.2793276 . . . . . . . . 78 GLU N . 52603 1 210 . 1 . 1 75 75 VAL H H 1 7.887876065 . . . . . . . . 79 VAL H . 52603 1 211 . 1 . 1 75 75 VAL CA C 13 61.72079925 0.02121720649 . . . . . . . 79 VAL CA . 52603 1 212 . 1 . 1 75 75 VAL N N 15 118.5766416 . . . . . . . . 79 VAL N . 52603 1 213 . 1 . 1 76 76 THR H H 1 7.149581346 . . . . . . . . 80 THR H . 52603 1 214 . 1 . 1 76 76 THR CA C 13 57.93911005 0.02669323128 . . . . . . . 80 THR CA . 52603 1 215 . 1 . 1 76 76 THR N N 15 115.0768186 . . . . . . . . 80 THR N . 52603 1 216 . 1 . 1 77 77 VAL H H 1 9.730562058 . . . . . . . . 81 VAL H . 52603 1 217 . 1 . 1 77 77 VAL CA C 13 68.05434821 0.0182260666 . . . . . . . 81 VAL CA . 52603 1 218 . 1 . 1 77 77 VAL N N 15 124.0138666 . . . . . . . . 81 VAL N . 52603 1 219 . 1 . 1 78 78 LYS H H 1 8.205159746 . . . . . . . . 82 LYS H . 52603 1 220 . 1 . 1 78 78 LYS CA C 13 58.7484147 0.01094472381 . . . . . . . 82 LYS CA . 52603 1 221 . 1 . 1 78 78 LYS N N 15 118.01417 . . . . . . . . 82 LYS N . 52603 1 222 . 1 . 1 79 79 GLY H H 1 7.452385811 . . . . . . . . 83 GLY H . 52603 1 223 . 1 . 1 79 79 GLY CA C 13 45.13628583 0.01837052888 . . . . . . . 83 GLY CA . 52603 1 224 . 1 . 1 79 79 GLY N N 15 101.6248279 . . . . . . . . 83 GLY N . 52603 1 225 . 1 . 1 80 80 PHE H H 1 8.583459519 . . . . . . . . 84 PHE H . 52603 1 226 . 1 . 1 80 80 PHE CA C 13 60.82309561 0.02492475603 . . . . . . . 84 PHE CA . 52603 1 227 . 1 . 1 80 80 PHE N N 15 118.1391637 . . . . . . . . 84 PHE N . 52603 1 228 . 1 . 1 81 81 GLU H H 1 9.06548665 . . . . . . . . 85 GLU H . 52603 1 229 . 1 . 1 81 81 GLU CA C 13 61.39801346 . . . . . . . . 85 GLU CA . 52603 1 230 . 1 . 1 81 81 GLU N N 15 120.8265278 . . . . . . . . 85 GLU N . 52603 1 231 . 1 . 1 82 82 PRO CA C 13 63.06015386 . . . . . . . . 86 PRO CA . 52603 1 232 . 1 . 1 83 83 LEU H H 1 7.19839422 . . . . . . . . 87 LEU H . 52603 1 233 . 1 . 1 83 83 LEU CA C 13 59.13687195 0.007032111269 . . . . . . . 87 LEU CA . 52603 1 234 . 1 . 1 83 83 LEU N N 15 119.4362142 . . . . . . . . 87 LEU N . 52603 1 235 . 1 . 1 84 84 ILE H H 1 8.138042044 . . . . . . . . 88 ILE H . 52603 1 236 . 1 . 1 84 84 ILE CA C 13 61.16697757 0.07826244645 . . . . . . . 88 ILE CA . 52603 1 237 . 1 . 1 84 84 ILE N N 15 123.7638793 . . . . . . . . 88 ILE N . 52603 1 238 . 1 . 1 85 85 GLN H H 1 8.583459519 . . . . . . . . 89 GLN H . 52603 1 239 . 1 . 1 85 85 GLN CA C 13 54.56498718 0.06715872884 . . . . . . . 89 GLN CA . 52603 1 240 . 1 . 1 85 85 GLN N N 15 122.0764646 . . . . . . . . 89 GLN N . 52603 1 241 . 1 . 1 86 86 PHE H H 1 6.911618585 . . . . . . . . 90 PHE H . 52603 1 242 . 1 . 1 86 86 PHE CA C 13 60.12269333 . . . . . . . . 90 PHE CA . 52603 1 243 . 1 . 1 86 86 PHE N N 15 109.5145999 . . . . . . . . 90 PHE N . 52603 1 244 . 1 . 1 87 87 ALA H H 1 8.94829705 . . . . . . . . 91 ALA H . 52603 1 245 . 1 . 1 87 87 ALA CA C 13 53.87266748 0.01198711711 . . . . . . . 91 ALA CA . 52603 1 246 . 1 . 1 87 87 ALA N N 15 120.8314159 . . . . . . . . 91 ALA N . 52603 1 247 . 1 . 1 88 88 TYR H H 1 7.643842008 . . . . . . . . 92 TYR H . 52603 1 248 . 1 . 1 88 88 TYR CA C 13 54.95316212 . . . . . . . . 92 TYR CA . 52603 1 249 . 1 . 1 88 88 TYR N N 15 118.0168483 . . . . . . . . 92 TYR N . 52603 1 250 . 1 . 1 89 89 THR H H 1 7.288454206 . . . . . . . . 93 THR H . 52603 1 251 . 1 . 1 89 89 THR CA C 13 62.36562978 . . . . . . . . 93 THR CA . 52603 1 252 . 1 . 1 89 89 THR N N 15 103.9380831 . . . . . . . . 93 THR N . 52603 1 253 . 1 . 1 91 91 LYS CA C 13 54.95745936 . . . . . . . . 95 LYS CA . 52603 1 254 . 1 . 1 92 92 LEU H H 1 9.571920217 . . . . . . . . 96 LEU H . 52603 1 255 . 1 . 1 92 92 LEU CA C 13 52.6640763 0.07084627119 . . . . . . . 96 LEU CA . 52603 1 256 . 1 . 1 92 92 LEU N N 15 128.5761359 . . . . . . . . 96 LEU N . 52603 1 257 . 1 . 1 93 93 ILE H H 1 8.470806356 . . . . . . . . 97 ILE H . 52603 1 258 . 1 . 1 93 93 ILE CA C 13 60.51184431 0.03852388976 . . . . . . . 97 ILE CA . 52603 1 259 . 1 . 1 93 93 ILE N N 15 128.0389097 . . . . . . . . 97 ILE N . 52603 1 260 . 1 . 1 94 94 LEU H H 1 8.316471542 . . . . . . . . 98 LEU H . 52603 1 261 . 1 . 1 94 94 LEU CA C 13 52.55948314 0.02134385722 . . . . . . . 98 LEU CA . 52603 1 262 . 1 . 1 94 94 LEU N N 15 126.7567436 . . . . . . . . 98 LEU N . 52603 1 263 . 1 . 1 95 95 SER H H 1 8.952650819 . . . . . . . . 99 SER H . 52603 1 264 . 1 . 1 95 95 SER CA C 13 55.33435443 0.003150549023 . . . . . . . 99 SER CA . 52603 1 265 . 1 . 1 95 95 SER N N 15 115.8267806 . . . . . . . . 99 SER N . 52603 1 266 . 1 . 1 96 96 LYS H H 1 8.61232862 . . . . . . . . 100 LYS H . 52603 1 267 . 1 . 1 96 96 LYS CA C 13 58.92203951 0.0125120321 . . . . . . . 100 LYS CA . 52603 1 268 . 1 . 1 96 96 LYS N N 15 120.7013149 . . . . . . . . 100 LYS N . 52603 1 269 . 1 . 1 97 97 GLU H H 1 8.010870744 . . . . . . . . 101 GLU H . 52603 1 270 . 1 . 1 97 97 GLU CA C 13 58.09719999 0.007357236732 . . . . . . . 101 GLU CA . 52603 1 271 . 1 . 1 97 97 GLU N N 15 114.4995548 . . . . . . . . 101 GLU N . 52603 1 272 . 1 . 1 98 98 ASN H H 1 7.699294144 . . . . . . . . 102 ASN H . 52603 1 273 . 1 . 1 98 98 ASN CA C 13 51.88501691 0.005879487859 . . . . . . . 102 ASN CA . 52603 1 274 . 1 . 1 98 98 ASN N N 15 115.2438133 . . . . . . . . 102 ASN N . 52603 1 275 . 1 . 1 99 99 VAL H H 1 7.835680737 . . . . . . . . 103 VAL H . 52603 1 276 . 1 . 1 99 99 VAL CA C 13 66.85244121 0 . . . . . . . 103 VAL CA . 52603 1 277 . 1 . 1 99 99 VAL N N 15 121.1906352 . . . . . . . . 103 VAL N . 52603 1 278 . 1 . 1 100 100 ASP H H 1 8.017586199 . . . . . . . . 104 ASP H . 52603 1 279 . 1 . 1 100 100 ASP CA C 13 57.51809805 0.02503749542 . . . . . . . 104 ASP CA . 52603 1 280 . 1 . 1 100 100 ASP N N 15 120.8542783 . . . . . . . . 104 ASP N . 52603 1 281 . 1 . 1 101 101 GLU H H 1 8.018824594 . . . . . . . . 105 GLU H . 52603 1 282 . 1 . 1 101 101 GLU CA C 13 58.95345066 0.003116610219 . . . . . . . 105 GLU CA . 52603 1 283 . 1 . 1 101 101 GLU N N 15 120.1677686 . . . . . . . . 105 GLU N . 52603 1 284 . 1 . 1 102 102 VAL H H 1 8.687186877 . . . . . . . . 106 VAL H . 52603 1 285 . 1 . 1 102 102 VAL CA C 13 66.39263428 0.02610533263 . . . . . . . 106 VAL CA . 52603 1 286 . 1 . 1 102 102 VAL N N 15 120.9515215 . . . . . . . . 106 VAL N . 52603 1 287 . 1 . 1 103 103 CYS H H 1 8.322122962 . . . . . . . . 107 CYS H . 52603 1 288 . 1 . 1 103 103 CYS CA C 13 63.63949104 0.001676071826 . . . . . . . 107 CYS CA . 52603 1 289 . 1 . 1 103 103 CYS N N 15 118.6495736 . . . . . . . . 107 CYS N . 52603 1 290 . 1 . 1 104 104 LYS H H 1 7.625506867 . . . . . . . . 108 LYS H . 52603 1 291 . 1 . 1 104 104 LYS CA C 13 59.12805185 0.007069222657 . . . . . . . 108 LYS CA . 52603 1 292 . 1 . 1 104 104 LYS N N 15 118.5141447 . . . . . . . . 108 LYS N . 52603 1 293 . 1 . 1 105 105 CYS H H 1 8.034314687 . . . . . . . . 109 CYS H . 52603 1 294 . 1 . 1 105 105 CYS CA C 13 64.64127748 0.00514265831 . . . . . . . 109 CYS CA . 52603 1 295 . 1 . 1 105 105 CYS N N 15 119.2641068 . . . . . . . . 109 CYS N . 52603 1 296 . 1 . 1 106 106 VAL H H 1 8.760406188 . . . . . . . . 110 VAL H . 52603 1 297 . 1 . 1 106 106 VAL CA C 13 67.45299615 0.0157145757 . . . . . . . 110 VAL CA . 52603 1 298 . 1 . 1 106 106 VAL N N 15 122.326452 . . . . . . . . 110 VAL N . 52603 1 299 . 1 . 1 107 107 GLU H H 1 7.15868982 . . . . . . . . 111 GLU H . 52603 1 300 . 1 . 1 107 107 GLU CA C 13 58.27861484 0.0002385453841 . . . . . . . 111 GLU CA . 52603 1 301 . 1 . 1 107 107 GLU N N 15 117.2909343 . . . . . . . . 111 GLU N . 52603 1 302 . 1 . 1 108 108 PHE H H 1 8.449224116 . . . . . . . . 112 PHE H . 52603 1 303 . 1 . 1 108 108 PHE CA C 13 61.62943806 0.04409048334 . . . . . . . 112 PHE CA . 52603 1 304 . 1 . 1 108 108 PHE N N 15 120.1390626 . . . . . . . . 112 PHE N . 52603 1 305 . 1 . 1 109 109 LEU H H 1 8.235667792 . . . . . . . . 113 LEU H . 52603 1 306 . 1 . 1 109 109 LEU CA C 13 53.46493409 0.0579496976 . . . . . . . 113 LEU CA . 52603 1 307 . 1 . 1 109 109 LEU N N 15 111.7644861 . . . . . . . . 113 LEU N . 52603 1 308 . 1 . 1 110 110 SER H H 1 7.967067445 . . . . . . . . 114 SER H . 52603 1 309 . 1 . 1 110 110 SER CA C 13 58.2858296 0.007633845461 . . . . . . . 114 SER CA . 52603 1 310 . 1 . 1 110 110 SER N N 15 120.3025079 . . . . . . . . 114 SER N . 52603 1 311 . 1 . 1 111 111 VAL H H 1 7.088565254 . . . . . . . . 115 VAL H . 52603 1 312 . 1 . 1 111 111 VAL CA C 13 62.29537487 0.004499169053 . . . . . . . 115 VAL CA . 52603 1 313 . 1 . 1 111 111 VAL N N 15 118.3891511 . . . . . . . . 115 VAL N . 52603 1 314 . 1 . 1 112 112 HIS H H 1 7.59338699 . . . . . . . . 116 HIS H . 52603 1 315 . 1 . 1 112 112 HIS CA C 13 58.5761612 0.0164845828 . . . . . . . 116 HIS CA . 52603 1 316 . 1 . 1 112 112 HIS N N 15 125.6880251 . . . . . . . . 116 HIS N . 52603 1 317 . 1 . 1 113 113 ASN H H 1 8.578633114 . . . . . . . . 117 ASN H . 52603 1 318 . 1 . 1 113 113 ASN CA C 13 54.41897607 0.0001754838486 . . . . . . . 117 ASN CA . 52603 1 319 . 1 . 1 113 113 ASN N N 15 108.3271599 . . . . . . . . 117 ASN N . 52603 1 320 . 1 . 1 114 114 ILE H H 1 8.217362964 . . . . . . . . 118 ILE H . 52603 1 321 . 1 . 1 114 114 ILE CA C 13 60.63668506 0.03414395731 . . . . . . . 118 ILE CA . 52603 1 322 . 1 . 1 114 114 ILE N N 15 119.7015847 . . . . . . . . 118 ILE N . 52603 1 323 . 1 . 1 115 115 GLU H H 1 7.173987783 . . . . . . . . 119 GLU H . 52603 1 324 . 1 . 1 115 115 GLU CA C 13 55.74415169 0.06000155676 . . . . . . . 119 GLU CA . 52603 1 325 . 1 . 1 115 115 GLU N N 15 126.3262497 . . . . . . . . 119 GLU N . 52603 1 326 . 1 . 1 116 116 GLU H H 1 8.787819489 . . . . . . . . 120 GLU H . 52603 1 327 . 1 . 1 116 116 GLU CA C 13 58.87924463 0.010395776 . . . . . . . 120 GLU CA . 52603 1 328 . 1 . 1 116 116 GLU N N 15 123.4340741 . . . . . . . . 120 GLU N . 52603 1 329 . 1 . 1 117 117 SER H H 1 8.058721124 . . . . . . . . 121 SER H . 52603 1 330 . 1 . 1 117 117 SER CA C 13 59.82868379 . . . . . . . . 121 SER CA . 52603 1 331 . 1 . 1 117 117 SER N N 15 113.5143976 . . . . . . . . 121 SER N . 52603 1 332 . 1 . 1 118 118 CYS H H 1 7.485169855 . . . . . . . . 122 CYS H . 52603 1 333 . 1 . 1 118 118 CYS CA C 13 60.83140812 0.01061029732 . . . . . . . 122 CYS CA . 52603 1 334 . 1 . 1 118 118 CYS N N 15 120.3265531 . . . . . . . . 122 CYS N . 52603 1 335 . 1 . 1 119 119 PHE H H 1 6.988113564 . . . . . . . . 123 PHE H . 52603 1 336 . 1 . 1 119 119 PHE CA C 13 57.9574041 0.009157376346 . . . . . . . 123 PHE CA . 52603 1 337 . 1 . 1 119 119 PHE N N 15 114.5882342 . . . . . . . . 123 PHE N . 52603 1 338 . 1 . 1 120 120 GLN H H 1 7.381442497 . . . . . . . . 124 GLN H . 52603 1 339 . 1 . 1 120 120 GLN CA C 13 56.76918416 0.01109249121 . . . . . . . 124 GLN CA . 52603 1 340 . 1 . 1 120 120 GLN N N 15 117.5141953 . . . . . . . . 124 GLN N . 52603 1 341 . 1 . 1 121 121 PHE H H 1 7.613303649 . . . . . . . . 125 PHE H . 52603 1 342 . 1 . 1 121 121 PHE CA C 13 57.55383189 0.007206916998 . . . . . . . 125 PHE CA . 52603 1 343 . 1 . 1 121 121 PHE N N 15 116.5767427 . . . . . . . . 125 PHE N . 52603 1 344 . 1 . 1 122 122 LEU H H 1 7.350934451 . . . . . . . . 126 LEU H . 52603 1 345 . 1 . 1 122 122 LEU CA C 13 54.76542935 0.003070835075 . . . . . . . 126 LEU CA . 52603 1 346 . 1 . 1 122 122 LEU N N 15 120.0765657 . . . . . . . . 126 LEU N . 52603 1 347 . 1 . 1 123 123 LYS H H 1 7.735335834 . . . . . . . . 127 LYS H . 52603 1 348 . 1 . 1 123 123 LYS CA C 13 55.29683218 0.04992760159 . . . . . . . 127 LYS CA . 52603 1 349 . 1 . 1 123 123 LYS N N 15 121.139012 . . . . . . . . 127 LYS N . 52603 1 350 . 1 . 1 124 124 PHE H H 1 7.594998821 . . . . . . . . 128 PHE H . 52603 1 351 . 1 . 1 124 124 PHE CA C 13 58.71353291 . . . . . . . . 128 PHE CA . 52603 1 352 . 1 . 1 124 124 PHE N N 15 125.6387844 . . . . . . . . 128 PHE N . 52603 1 stop_ save_