################################### # 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 53327 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assignment _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 1 '1D 1H' . . . 53327 1 3 '2D 1H-13C HSQC' . . . 53327 1 4 '2D 1H-1H COSY' . . . 53327 1 5 '2D 1H-1H TOCSY' . . . 53327 1 6 '2D 1H-1H NOESY' . . . 53327 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 . . 53327 1 2 $software_2 . . 53327 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 LYS H H 1 7.095270746 0.00438745767 . . . . . . . 2 LYS H . 53327 1 2 . 1 . 1 2 2 LYS HA H 1 4.503974317 0.003667365412 . . . . . . . 2 LYS HA . 53327 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.751515298 . . . . . . . . 2 LYS HB2 . 53327 1 4 . 1 . 1 2 2 LYS HB3 H 1 1.679725276 0.0374619701 . . . . . . . 2 LYS HB3 . 53327 1 5 . 1 . 1 2 2 LYS HG2 H 1 1.534559341 . . . . . . . . 2 LYS HG2 . 53327 1 6 . 1 . 1 2 2 LYS HG3 H 1 1.472933821 . . . . . . . . 2 LYS HG3 . 53327 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.633277416 . . . . . . . . 2 LYS HD1 . 53327 1 8 . 1 . 1 2 2 LYS HE2 H 1 2.385864606 0.7525871906 . . . . . . . 2 LYS HE2 . 53327 1 9 . 1 . 1 2 2 LYS HE3 H 1 3.093631402 . . . . . . . . 2 LYS HE3 . 53327 1 10 . 1 . 1 2 2 LYS CA C 13 51.31593001 0.02586769152 . . . . . . . 2 LYS CA . 53327 1 11 . 1 . 1 2 2 LYS CB C 13 28.36856589 0.01674262267 . . . . . . . 2 LYS CB . 53327 1 12 . 1 . 1 2 2 LYS N N 15 124.7089026 0.06065693901 . . . . . . . 2 LYS N . 53327 1 13 . 1 . 1 3 3 PRO HA H 1 4.346268871 0.002084598226 . . . . . . . 3 PRO HA . 53327 1 14 . 1 . 1 3 3 PRO HB2 H 1 2.208745086 . . . . . . . . 3 PRO HB2 . 53327 1 15 . 1 . 1 3 3 PRO HB3 H 1 1.931096029 0.0000617 . . . . . . . 3 PRO HB3 . 53327 1 16 . 1 . 1 3 3 PRO HG2 H 1 1.765981219 . . . . . . . . 3 PRO HG2 . 53327 1 17 . 1 . 1 3 3 PRO HD2 H 1 3.777523156 0.008754979237 . . . . . . . 3 PRO HD2 . 53327 1 18 . 1 . 1 3 3 PRO HD3 H 1 3.548047016 . . . . . . . . 3 PRO HD3 . 53327 1 19 . 1 . 1 3 3 PRO CA C 13 60.1849065 0.09108529022 . . . . . . . 3 PRO CA . 53327 1 20 . 1 . 1 3 3 PRO CB C 13 29.46869864 0.0490249122 . . . . . . . 3 PRO CB . 53327 1 21 . 1 . 1 3 3 PRO CG C 13 24.65383343 0.01871612255 . . . . . . . 3 PRO CG . 53327 1 22 . 1 . 1 3 3 PRO CD C 13 47.9761608 0.004934157187 . . . . . . . 3 PRO CD . 53327 1 23 . 1 . 1 4 4 ARG H H 1 8.701914042 0.08352252035 . . . . . . . 4 ARG H . 53327 1 24 . 1 . 1 4 4 ARG HA H 1 4.551530273 0.004331400445 . . . . . . . 4 ARG HA . 53327 1 25 . 1 . 1 4 4 ARG HB2 H 1 1.751775843 0.004994416835 . . . . . . . 4 ARG HB2 . 53327 1 26 . 1 . 1 4 4 ARG HB3 H 1 1.651502202 0.006894699275 . . . . . . . 4 ARG HB3 . 53327 1 27 . 1 . 1 4 4 ARG HG2 H 1 1.60106303 0.03975922393 . . . . . . . 4 ARG HG2 . 53327 1 28 . 1 . 1 4 4 ARG HG3 H 1 1.410830697 0.002550079272 . . . . . . . 4 ARG HG3 . 53327 1 29 . 1 . 1 4 4 ARG HD2 H 1 2.909868982 . . . . . . . . 4 ARG HD2 . 53327 1 30 . 1 . 1 4 4 ARG CA C 13 51.93609117 0.06412017197 . . . . . . . 4 ARG CA . 53327 1 31 . 1 . 1 4 4 ARG CB C 13 27.43362314 0.01045529015 . . . . . . . 4 ARG CB . 53327 1 32 . 1 . 1 4 4 ARG CG C 13 24.29878489 0.08228831522 . . . . . . . 4 ARG CG . 53327 1 33 . 1 . 1 4 4 ARG N N 15 125.1071899 0.8145157366 . . . . . . . 4 ARG N . 53327 1 34 . 1 . 1 5 5 PRO HA H 1 4.369573265 0.006472395949 . . . . . . . 5 PRO HA . 53327 1 35 . 1 . 1 5 5 PRO HB2 H 1 2.228261222 . . . . . . . . 5 PRO HB2 . 53327 1 36 . 1 . 1 5 5 PRO HB3 H 1 1.959114476 . . . . . . . . 5 PRO HB3 . 53327 1 37 . 1 . 1 5 5 PRO HG2 H 1 1.921688559 . . . . . . . . 5 PRO HG2 . 53327 1 38 . 1 . 1 5 5 PRO HG3 H 1 1.837689654 . . . . . . . . 5 PRO HG3 . 53327 1 39 . 1 . 1 5 5 PRO HD2 H 1 3.745261762 0.004949366947 . . . . . . . 5 PRO HD2 . 53327 1 40 . 1 . 1 5 5 PRO CA C 13 60.38732936 0.004551631054 . . . . . . . 5 PRO CA . 53327 1 41 . 1 . 1 5 5 PRO CB C 13 29.41321048 0.007113368018 . . . . . . . 5 PRO CB . 53327 1 42 . 1 . 1 5 5 PRO CG C 13 24.65092647 0.01580916201 . . . . . . . 5 PRO CG . 53327 1 43 . 1 . 1 5 5 PRO CD C 13 47.98808997 0.03019803946 . . . . . . . 5 PRO CD . 53327 1 44 . 1 . 1 6 6 SER H H 1 8.414438873 0.008164505093 . . . . . . . 6 SER H . 53327 1 45 . 1 . 1 6 6 SER HA H 1 4.360726456 0.002505758559 . . . . . . . 6 SER HA . 53327 1 46 . 1 . 1 6 6 SER HB2 H 1 3.821302198 0.004343213387 . . . . . . . 6 SER HB2 . 53327 1 47 . 1 . 1 6 6 SER HB3 H 1 3.782931276 0.00236594321 . . . . . . . 6 SER HB3 . 53327 1 48 . 1 . 1 6 6 SER CA C 13 55.70675412 0.02028322261 . . . . . . . 6 SER CA . 53327 1 49 . 1 . 1 6 6 SER CB C 13 61.31323292 0.01794651025 . . . . . . . 6 SER CB . 53327 1 50 . 1 . 1 6 6 SER N N 15 116.6705274 0.08077060276 . . . . . . . 6 SER N . 53327 1 51 . 1 . 1 7 7 GLY H H 1 8.365002389 0.006127402703 . . . . . . . 7 GLY H . 53327 1 52 . 1 . 1 7 7 GLY HA2 H 1 3.942697623 0.0005178960465 . . . . . . . 7 GLY HA2 . 53327 1 53 . 1 . 1 7 7 GLY HA3 H 1 3.865610439 0.001532971649 . . . . . . . 7 GLY HA3 . 53327 1 54 . 1 . 1 7 7 GLY CA C 13 42.64503058 0.02656385225 . . . . . . . 7 GLY CA . 53327 1 55 . 1 . 1 7 7 GLY N N 15 110.8640814 0.05406083563 . . . . . . . 7 GLY N . 53327 1 56 . 1 . 1 8 8 VAL H H 1 7.947458681 0.008709093371 . . . . . . . 8 VAL H . 53327 1 57 . 1 . 1 8 8 VAL HA H 1 3.977276241 0.004199583358 . . . . . . . 8 VAL HA . 53327 1 58 . 1 . 1 8 8 VAL HB H 1 1.963612069 0.0041524517 . . . . . . . 8 VAL HB . 53327 1 59 . 1 . 1 8 8 VAL HG11 H 1 0.8457511954 . . . . . . . . 8 VAL HG1 . 53327 1 60 . 1 . 1 8 8 VAL HG12 H 1 0.8457511954 . . . . . . . . 8 VAL HG1 . 53327 1 61 . 1 . 1 8 8 VAL HG13 H 1 0.8457511954 . . . . . . . . 8 VAL HG1 . 53327 1 62 . 1 . 1 8 8 VAL HG21 H 1 0.8457511954 . . . . . . . . 8 VAL HG2 . 53327 1 63 . 1 . 1 8 8 VAL HG22 H 1 0.8457511954 . . . . . . . . 8 VAL HG2 . 53327 1 64 . 1 . 1 8 8 VAL HG23 H 1 0.8457511954 . . . . . . . . 8 VAL HG2 . 53327 1 65 . 1 . 1 8 8 VAL CA C 13 59.83775712 0.05161509654 . . . . . . . 8 VAL CA . 53327 1 66 . 1 . 1 8 8 VAL CB C 13 30.03662186 0.01410004253 . . . . . . . 8 VAL CB . 53327 1 67 . 1 . 1 8 8 VAL CG1 C 13 18.27754039 0.05497791677 . . . . . . . 8 VAL CG1 . 53327 1 68 . 1 . 1 8 8 VAL CG2 C 13 17.78980945 0.05238586896 . . . . . . . 8 VAL CG2 . 53327 1 69 . 1 . 1 8 8 VAL N N 15 119.61321 0.023540219 . . . . . . . 8 VAL N . 53327 1 70 . 1 . 1 9 9 ALA H H 1 8.309513415 0.006118765017 . . . . . . . 9 ALA H . 53327 1 71 . 1 . 1 9 9 ALA HA H 1 4.154495928 0.002109033267 . . . . . . . 9 ALA HA . 53327 1 72 . 1 . 1 9 9 ALA HB1 H 1 1.297840562 0.003952974237 . . . . . . . 9 ALA HB# . 53327 1 73 . 1 . 1 9 9 ALA HB2 H 1 1.297840562 0.003952974237 . . . . . . . 9 ALA HB# . 53327 1 74 . 1 . 1 9 9 ALA HB3 H 1 1.297840562 0.003952974237 . . . . . . . 9 ALA HB# . 53327 1 75 . 1 . 1 9 9 ALA CA C 13 53.95872417 . . . . . . . . 9 ALA CA . 53327 1 76 . 1 . 1 9 9 ALA CB C 13 16.28359093 0.04377308591 . . . . . . . 9 ALA CB . 53327 1 77 . 1 . 1 9 9 ALA N N 15 127.6101633 0.1292532627 . . . . . . . 9 ALA N . 53327 1 78 . 1 . 1 10 10 ALA H H 1 8.115019155 0.01050980117 . . . . . . . 10 ALA H . 53327 1 79 . 1 . 1 10 10 ALA HA H 1 4.157056761 0.00987502502 . . . . . . . 10 ALA HA . 53327 1 80 . 1 . 1 10 10 ALA HB1 H 1 1.298696006 0.01286295338 . . . . . . . 10 ALA HB . 53327 1 81 . 1 . 1 10 10 ALA HB2 H 1 1.298696006 0.01286295338 . . . . . . . 10 ALA HB . 53327 1 82 . 1 . 1 10 10 ALA HB3 H 1 1.298696006 0.01286295338 . . . . . . . 10 ALA HB . 53327 1 83 . 1 . 1 10 10 ALA CA C 13 53.74656533 . . . . . . . . 10 ALA CA . 53327 1 84 . 1 . 1 10 10 ALA CB C 13 16.41501575 0.08765173948 . . . . . . . 10 ALA CB . 53327 1 85 . 1 . 1 10 10 ALA N N 15 123.0419046 0.1262739794 . . . . . . . 10 ALA N . 53327 1 86 . 1 . 1 11 11 GLN H H 1 8.143779902 0.01878271338 . . . . . . . 11 GLN H . 53327 1 87 . 1 . 1 11 11 GLN HA H 1 4.693083435 . . . . . . . . 11 GLN HA . 53327 1 88 . 1 . 1 11 11 GLN HB2 H 1 1.379769151 0.0080833961 . . . . . . . 11 GLN HB2 . 53327 1 89 . 1 . 1 11 11 GLN HB3 H 1 1.314695054 0.00488412277 . . . . . . . 11 GLN HB3 . 53327 1 90 . 1 . 1 11 11 GLN HG2 H 1 2.481828083 0.5922062647 . . . . . . . 11 GLN HG2 . 53327 1 91 . 1 . 1 11 11 GLN HG3 H 1 1.581307095 0.003857453296 . . . . . . . 11 GLN HG3 . 53327 1 92 . 1 . 1 11 11 GLN HE21 H 1 7.453041221 0.003250734416 . . . . . . . 11 GLN HE21 . 53327 1 93 . 1 . 1 11 11 GLN HE22 H 1 6.803252118 0.001460320811 . . . . . . . 11 GLN HE22 . 53327 1 94 . 1 . 1 11 11 GLN N N 15 122.2627915 0.1456871553 . . . . . . . 11 GLN N . 53327 1 95 . 1 . 1 11 11 GLN NE2 N 15 112.4407871 0.1059839394 . . . . . . . 11 GLN NE2 . 53327 1 96 . 1 . 1 15 15 ARG H H 1 8.166920843 0.01357230159 . . . . . . . 15 ARG H . 53327 1 97 . 1 . 1 15 15 ARG HA H 1 4.171762035 0.003967392966 . . . . . . . 15 ARG HA . 53327 1 98 . 1 . 1 15 15 ARG HB2 H 1 2.305398134 0.003580450655 . . . . . . . 15 ARG HB2 . 53327 1 99 . 1 . 1 15 15 ARG HG2 H 1 1.968939364 0.05192123026 . . . . . . . 15 ARG HG2 . 53327 1 100 . 1 . 1 15 15 ARG HG3 H 1 1.899982448 0.003755517885 . . . . . . . 15 ARG HG3 . 53327 1 101 . 1 . 1 15 15 ARG CA C 13 53.83468769 0.1240364828 . . . . . . . 15 ARG CA . 53327 1 102 . 1 . 1 15 15 ARG CB C 13 31.09764281 0.0008801374188 . . . . . . . 15 ARG CB . 53327 1 103 . 1 . 1 15 15 ARG CG C 13 26.67900089 0.03962535071 . . . . . . . 15 ARG CG . 53327 1 104 . 1 . 1 15 15 ARG N N 15 119.3972953 0.1108133185 . . . . . . . 15 ARG N . 53327 1 105 . 1 . 1 16 16 LYS H H 1 8.218989372 0.01415182234 . . . . . . . 16 LYS H . 53327 1 106 . 1 . 1 16 16 LYS HA H 1 4.157178913 0.002443393687 . . . . . . . 16 LYS HA . 53327 1 107 . 1 . 1 16 16 LYS HB2 H 1 1.729470392 . . . . . . . . 16 LYS HB2 . 53327 1 108 . 1 . 1 16 16 LYS HB3 H 1 1.661578819 . . . . . . . . 16 LYS HB3 . 53327 1 109 . 1 . 1 16 16 LYS HG2 H 1 1.386203454 . . . . . . . . 16 LYS HG2 . 53327 1 110 . 1 . 1 16 16 LYS HG3 H 1 1.316316439 . . . . . . . . 16 LYS HG3 . 53327 1 111 . 1 . 1 16 16 LYS HD2 H 1 1.661578819 . . . . . . . . 16 LYS HD2 . 53327 1 112 . 1 . 1 16 16 LYS HD3 H 1 1.581773148 . . . . . . . . 16 LYS HD3 . 53327 1 113 . 1 . 1 16 16 LYS HE2 H 1 2.899326849 0.001838686793 . . . . . . . 16 LYS HE2 . 53327 1 114 . 1 . 1 16 16 LYS CE C 13 39.41329437 0.014549739 . . . . . . . 16 LYS CE . 53327 1 115 . 1 . 1 16 16 LYS N N 15 122.6507673 0.1535141736 . . . . . . . 16 LYS N . 53327 1 116 . 1 . 1 17 17 HIS H H 1 8.49337662 0.007218072391 . . . . . . . 17 HIS H . 53327 1 117 . 1 . 1 17 17 HIS HA H 1 4.589211689 0.003273002167 . . . . . . . 17 HIS HA . 53327 1 118 . 1 . 1 17 17 HIS HB2 H 1 3.135966524 . . . . . . . . 17 HIS HB2 . 53327 1 119 . 1 . 1 17 17 HIS HB3 H 1 3.06090052 . . . . . . . . 17 HIS HB3 . 53327 1 120 . 1 . 1 17 17 HIS CA C 13 52.33690127 0.02362589174 . . . . . . . 17 HIS CA . 53327 1 121 . 1 . 1 17 17 HIS CB C 13 26.21791636 0.04965019054 . . . . . . . 17 HIS CB . 53327 1 122 . 1 . 1 17 17 HIS N N 15 120.0302823 0.0570291991 . . . . . . . 17 HIS N . 53327 1 123 . 1 . 1 18 18 ALA H H 1 8.347208554 0.007061448895 . . . . . . . 18 ALA H . 53327 1 124 . 1 . 1 18 18 ALA HA H 1 4.211332725 0.002919968135 . . . . . . . 18 ALA HA . 53327 1 125 . 1 . 1 18 18 ALA HB1 H 1 1.241576406 . . . . . . . . 18 ALA HB# . 53327 1 126 . 1 . 1 18 18 ALA HB2 H 1 1.241576406 . . . . . . . . 18 ALA HB# . 53327 1 127 . 1 . 1 18 18 ALA HB3 H 1 1.241576406 . . . . . . . . 18 ALA HB# . 53327 1 128 . 1 . 1 18 18 ALA CA C 13 49.63679945 0.009146871014 . . . . . . . 18 ALA CA . 53327 1 129 . 1 . 1 18 18 ALA CB C 13 16.7516471 0.001897302291 . . . . . . . 18 ALA CB . 53327 1 130 . 1 . 1 18 18 ALA N N 15 126.2076934 0.0370849597 . . . . . . . 18 ALA N . 53327 1 131 . 1 . 1 19 19 ARG H H 1 8.326320853 0.006929809844 . . . . . . . 19 ARG H . 53327 1 132 . 1 . 1 19 19 ARG HA H 1 4.186498466 0.01746164089 . . . . . . . 19 ARG HA . 53327 1 133 . 1 . 1 19 19 ARG HB2 H 1 1.659380927 0.08511227586 . . . . . . . 19 ARG HB2 . 53327 1 134 . 1 . 1 19 19 ARG HB3 H 1 1.651672069 0.0006105233335 . . . . . . . 19 ARG HB3 . 53327 1 135 . 1 . 1 19 19 ARG HG2 H 1 1.601455335 0.07789991999 . . . . . . . 19 ARG HG2 . 53327 1 136 . 1 . 1 19 19 ARG HG3 H 1 1.471305762 0.002224819141 . . . . . . . 19 ARG HG3 . 53327 1 137 . 1 . 1 19 19 ARG HD2 H 1 3.120769948 0.02411837418 . . . . . . . 19 ARG HD2 . 53327 1 138 . 1 . 1 19 19 ARG HD3 H 1 3.098284533 0.0002087829214 . . . . . . . 19 ARG HD3 . 53327 1 139 . 1 . 1 19 19 ARG CA C 13 53.47943698 0.01041514938 . . . . . . . 19 ARG CA . 53327 1 140 . 1 . 1 19 19 ARG CB C 13 30.3835238 0.02546918611 . . . . . . . 19 ARG CB . 53327 1 141 . 1 . 1 19 19 ARG CG C 13 24.41922401 0.03351367396 . . . . . . . 19 ARG CG . 53327 1 142 . 1 . 1 19 19 ARG CD C 13 40.71522643 0.01399701478 . . . . . . . 19 ARG CD . 53327 1 143 . 1 . 1 19 19 ARG N N 15 120.9591154 0.03516396526 . . . . . . . 19 ARG N . 53327 1 144 . 1 . 1 20 20 HIS H H 1 8.572704942 0.006956379114 . . . . . . . 20 HIS H . 53327 1 145 . 1 . 1 20 20 HIS HA H 1 4.621436706 0.004805670488 . . . . . . . 20 HIS HA . 53327 1 146 . 1 . 1 20 20 HIS HB2 H 1 3.134671729 . . . . . . . . 20 HIS HB2 . 53327 1 147 . 1 . 1 20 20 HIS HB3 H 1 3.052966415 . . . . . . . . 20 HIS HB3 . 53327 1 148 . 1 . 1 20 20 HIS CA C 13 52.25981541 0.05345997158 . . . . . . . 20 HIS CA . 53327 1 149 . 1 . 1 20 20 HIS CB C 13 26.49211948 0.05599676948 . . . . . . . 20 HIS CB . 53327 1 150 . 1 . 1 20 20 HIS N N 15 120.5063896 0.0672841917 . . . . . . . 20 HIS N . 53327 1 151 . 1 . 1 21 21 LEU H H 1 8.335584147 0.008206286755 . . . . . . . 21 LEU H . 53327 1 152 . 1 . 1 21 21 LEU HA H 1 4.498118903 . . . . . . . . 21 LEU HA . 53327 1 153 . 1 . 1 21 21 LEU HB2 H 1 1.480483313 0.005528552366 . . . . . . . 21 LEU HB2 . 53327 1 154 . 1 . 1 21 21 LEU HB3 H 1 1.361279617 0.00371637815 . . . . . . . 21 LEU HB3 . 53327 1 155 . 1 . 1 21 21 LEU HG H 1 1.404514767 . . . . . . . . 21 LEU HG . 53327 1 156 . 1 . 1 21 21 LEU HD11 H 1 0.7892473287 0.002455668925 . . . . . . . 21 LEU HD1# . 53327 1 157 . 1 . 1 21 21 LEU HD12 H 1 0.7892473287 0.002455668925 . . . . . . . 21 LEU HD1# . 53327 1 158 . 1 . 1 21 21 LEU HD13 H 1 0.7892473287 0.002455668925 . . . . . . . 21 LEU HD1# . 53327 1 159 . 1 . 1 21 21 LEU HD21 H 1 0.7315581638 0.002582460078 . . . . . . . 21 LEU HD2# . 53327 1 160 . 1 . 1 21 21 LEU HD22 H 1 0.7315581638 0.002582460078 . . . . . . . 21 LEU HD2# . 53327 1 161 . 1 . 1 21 21 LEU HD23 H 1 0.7315581638 0.002582460078 . . . . . . . 21 LEU HD2# . 53327 1 162 . 1 . 1 21 21 LEU CB C 13 39.84171689 0.02227751999 . . . . . . . 21 LEU CB . 53327 1 163 . 1 . 1 21 21 LEU CD1 C 13 22.08462521 0.01070880411 . . . . . . . 21 LEU CD1 . 53327 1 164 . 1 . 1 21 21 LEU CD2 C 13 20.51555452 0.005504071237 . . . . . . . 21 LEU CD2 . 53327 1 165 . 1 . 1 21 21 LEU N N 15 124.1905601 0.04758838038 . . . . . . . 21 LEU N . 53327 1 166 . 1 . 1 22 22 HIS H H 1 8.559228595 0.005256104678 . . . . . . . 22 HIS H . 53327 1 167 . 1 . 1 22 22 HIS HA H 1 4.571616644 0.00363304088 . . . . . . . 22 HIS HA . 53327 1 168 . 1 . 1 22 22 HIS HB2 H 1 3.152624582 . . . . . . . . 22 HIS HB2 . 53327 1 169 . 1 . 1 22 22 HIS HB3 H 1 3.090517386 . . . . . . . . 22 HIS HB3 . 53327 1 170 . 1 . 1 22 22 HIS N N 15 119.1083142 0.03721163796 . . . . . . . 22 HIS N . 53327 1 171 . 1 . 1 23 23 ASN H H 1 8.134700656 0.00459182992 . . . . . . . 23 ASN H . 53327 1 172 . 1 . 1 23 23 ASN HA H 1 4.469441182 . . . . . . . . 23 ASN HA . 53327 1 173 . 1 . 1 23 23 ASN HB2 H 1 2.879029982 0.2199037328 . . . . . . . 23 ASN HB2 . 53327 1 174 . 1 . 1 23 23 ASN HB3 H 1 2.772548413 0.2054315776 . . . . . . . 23 ASN HB3 . 53327 1 175 . 1 . 1 23 23 ASN HD21 H 1 7.506847369 0.001657267161 . . . . . . . 23 ASN HD21 . 53327 1 176 . 1 . 1 23 23 ASN HD22 H 1 6.802605208 0.002513012112 . . . . . . . 23 ASN HD22 . 53327 1 177 . 1 . 1 23 23 ASN CB C 13 36.1869047 0.05525969536 . . . . . . . 23 ASN CB . 53327 1 178 . 1 . 1 23 23 ASN N N 15 120.0462333 0.2743258283 . . . . . . . 23 ASN N . 53327 1 179 . 1 . 1 23 23 ASN ND2 N 15 112.5185215 0.118741543 . . . . . . . 23 ASN ND2 . 53327 1 180 . 1 . 1 24 24 ALA H H 1 8.228884083 0.006359697085 . . . . . . . 24 ALA H . 53327 1 181 . 1 . 1 24 24 ALA HA H 1 4.164990626 0.003258139952 . . . . . . . 24 ALA HA . 53327 1 182 . 1 . 1 24 24 ALA HB1 H 1 1.190241631 0.002596297622 . . . . . . . 24 ALA HB . 53327 1 183 . 1 . 1 24 24 ALA HB2 H 1 1.190241631 0.002596297622 . . . . . . . 24 ALA HB . 53327 1 184 . 1 . 1 24 24 ALA HB3 H 1 1.190241631 0.002596297622 . . . . . . . 24 ALA HB . 53327 1 185 . 1 . 1 24 24 ALA CA C 13 49.98458354 0.0110743138 . . . . . . . 24 ALA CA . 53327 1 186 . 1 . 1 24 24 ALA CB C 13 16.73917995 0.0007249568844 . . . . . . . 24 ALA CB . 53327 1 187 . 1 . 1 24 24 ALA N N 15 124.4992859 0.07930487432 . . . . . . . 24 ALA N . 53327 1 188 . 1 . 1 25 25 HIS H H 1 8.423984552 0.006737588896 . . . . . . . 25 HIS H . 53327 1 189 . 1 . 1 25 25 HIS HA H 1 4.548553065 0.0001250789375 . . . . . . . 25 HIS HA . 53327 1 190 . 1 . 1 25 25 HIS HB2 H 1 2.722431678 . . . . . . . . 25 HIS HB2 . 53327 1 191 . 1 . 1 25 25 HIS HB3 H 1 2.621701045 0.0002632657069 . . . . . . . 25 HIS HB3 . 53327 1 192 . 1 . 1 25 25 HIS N N 15 120.7590041 0.02924838011 . . . . . . . 25 HIS N . 53327 1 stop_ save_