################################### # 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 53190 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MKRN3-CH H2O' _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 '2D 1H-1H TOCSY' . . . 53190 1 2 '2D 1H-1H NOESY' . . . 53190 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 . . 53190 1 4 $software_4 . . 53190 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 1 1 ASP H H 1 8.374672999 0.03734642862 . 1 . . . . . 1 ASP H . 53190 1 2 . 1 . 1 1 1 ASP HA H 1 4.715938521 0.01287069188 . 1 . . . . . 1 ASP HA . 53190 1 3 . 1 . 1 1 1 ASP HB2 H 1 2.526467616 0.02105446894 . 2 . . . . . 1 ASP HB2 . 53190 1 4 . 1 . 1 1 1 ASP HB3 H 1 2.550699029 0.03933347236 . 2 . . . . . 1 ASP HB3 . 53190 1 5 . 1 . 1 1 1 ASP CA C 13 53.77222355 0 . 1 . . . . . 1 ASP CA . 53190 1 6 . 1 . 1 1 1 ASP CB C 13 41.48824781 0.01003410665 . 1 . . . . . 1 ASP CB . 53190 1 7 . 1 . 1 1 1 ASP N N 15 120.0331135 0 . 1 . . . . . 1 ASP N . 53190 1 8 . 1 . 1 2 2 ILE H H 1 8.408345299 0.02178401799 . 1 . . . . . 2 ILE H . 53190 1 9 . 1 . 1 2 2 ILE HA H 1 4.248095551 0.01307479335 . 1 . . . . . 2 ILE HA . 53190 1 10 . 1 . 1 2 2 ILE HB H 1 1.596760828 0.01534028709 . 1 . . . . . 2 ILE HB . 53190 1 11 . 1 . 1 2 2 ILE HG12 H 1 1.598644913 0.01332218844 . 2 . . . . . 2 ILE HG12 . 53190 1 12 . 1 . 1 2 2 ILE HG13 H 1 1.664073487 0.005177248448 . 2 . . . . . 2 ILE HG13 . 53190 1 13 . 1 . 1 2 2 ILE HG21 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 14 . 1 . 1 2 2 ILE HG22 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 15 . 1 . 1 2 2 ILE HG23 H 1 0.8882527211 0.02698877596 . 1 . . . . . 2 ILE HG2# . 53190 1 16 . 1 . 1 2 2 ILE HD11 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 17 . 1 . 1 2 2 ILE HD12 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 18 . 1 . 1 2 2 ILE HD13 H 1 0.6798523052 0.00134015318 . 1 . . . . . 2 ILE HD1# . 53190 1 19 . 1 . 1 2 2 ILE CA C 13 63.78173364 0 . 1 . . . . . 2 ILE CA . 53190 1 20 . 1 . 1 2 2 ILE CB C 13 41.15041833 0 . 1 . . . . . 2 ILE CB . 53190 1 21 . 1 . 1 2 2 ILE CG1 C 13 27.23474478 0 . 1 . . . . . 2 ILE CG1 . 53190 1 22 . 1 . 1 2 2 ILE CG2 C 13 16.96769434 0 . 1 . . . . . 2 ILE CG2 . 53190 1 23 . 1 . 1 2 2 ILE CD1 C 13 16.85388963 0 . 1 . . . . . 2 ILE CD1 . 53190 1 24 . 1 . 1 2 2 ILE N N 15 121.3250764 0 . 1 . . . . . 2 ILE N . 53190 1 25 . 1 . 1 3 3 CYS H H 1 8.390410666 0.03745002757 . 1 . . . . . 3 CYS H . 53190 1 26 . 1 . 1 3 3 CYS HA H 1 4.476599462 0.02863436632 . 1 . . . . . 3 CYS HA . 53190 1 27 . 1 . 1 3 3 CYS HB2 H 1 3.222474172 0.007691050006 . 2 . . . . . 3 CYS HB2 . 53190 1 28 . 1 . 1 3 3 CYS HB3 H 1 3.2590736 0.02298571817 . 2 . . . . . 3 CYS HB3 . 53190 1 29 . 1 . 1 3 3 CYS CA C 13 55.95202915 0 . 1 . . . . . 3 CYS CA . 53190 1 30 . 1 . 1 3 3 CYS CB C 13 31.02533644 0.004937630261 . 1 . . . . . 3 CYS CB . 53190 1 31 . 1 . 1 3 3 CYS N N 15 118.0871355 0 . 1 . . . . . 3 CYS N . 53190 1 32 . 1 . 1 4 4 ASP H H 1 9.11454666 0.026046979 . 1 . . . . . 4 ASP H . 53190 1 33 . 1 . 1 4 4 ASP HA H 1 4.391309103 0.005144158877 . 1 . . . . . 4 ASP HA . 53190 1 34 . 1 . 1 4 4 ASP HB2 H 1 2.68494013 0.003058319644 . 1 . . . . . 4 ASP HB2 . 53190 1 35 . 1 . 1 4 4 ASP HB3 H 1 2.692455631 0.01493847852 . 1 . . . . . 4 ASP HB3 . 53190 1 36 . 1 . 1 4 4 ASP CA C 13 56.25288347 0 . 1 . . . . . 4 ASP CA . 53190 1 37 . 1 . 1 4 4 ASP CB C 13 40.86611789 0 . 1 . . . . . 4 ASP CB . 53190 1 38 . 1 . 1 4 4 ASP N N 15 123.2678991 0 . 1 . . . . . 4 ASP N . 53190 1 39 . 1 . 1 5 5 MET H H 1 9.069731766 0.04028623906 . 1 . . . . . 5 MET H . 53190 1 40 . 1 . 1 5 5 MET HA H 1 4.333335219 0.0143379355 . 1 . . . . . 5 MET HA . 53190 1 41 . 1 . 1 5 5 MET HB2 H 1 1.838202939 0.01239777489 . 2 . . . . . 5 MET HB2 . 53190 1 42 . 1 . 1 5 5 MET HB3 H 1 2.214492386 0.03980301847 . 2 . . . . . 5 MET HB3 . 53190 1 43 . 1 . 1 5 5 MET HG2 H 1 2.269816959 0.01176066093 . 2 . . . . . 5 MET HG2 . 53190 1 44 . 1 . 1 5 5 MET HG3 H 1 2.305178402 0.03117973096 . 2 . . . . . 5 MET HG3 . 53190 1 45 . 1 . 1 5 5 MET HE1 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 46 . 1 . 1 5 5 MET HE2 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 47 . 1 . 1 5 5 MET HE3 H 1 2.054238941 0.003315340325 . 1 . . . . . 5 MET HE# . 53190 1 48 . 1 . 1 5 5 MET CA C 13 57.42379413 0 . 1 . . . . . 5 MET CA . 53190 1 49 . 1 . 1 5 5 MET CB C 13 33.81821898 0 . 1 . . . . . 5 MET CB . 53190 1 50 . 1 . 1 5 5 MET CG C 13 32.43583763 0 . 1 . . . . . 5 MET CG . 53190 1 51 . 1 . 1 5 5 MET CE C 13 17.43572269 0 . 1 . . . . . 5 MET CE . 53190 1 52 . 1 . 1 5 5 MET N N 15 130.0751807 0 . 1 . . . . . 5 MET N . 53190 1 53 . 1 . 1 6 6 CYS H H 1 7.952854252 0.02159896044 . 1 . . . . . 6 CYS H . 53190 1 54 . 1 . 1 6 6 CYS HA H 1 4.658304888 0.01405030087 . 1 . . . . . 6 CYS HA . 53190 1 55 . 1 . 1 6 6 CYS HB2 H 1 2.76619593 0.01959237155 . 2 . . . . . 6 CYS HB2 . 53190 1 56 . 1 . 1 6 6 CYS HB3 H 1 3.27825234 0.01899650299 . 2 . . . . . 6 CYS HB3 . 53190 1 57 . 1 . 1 6 6 CYS CA C 13 55.54264476 0 . 1 . . . . . 6 CYS CA . 53190 1 58 . 1 . 1 6 6 CYS CB C 13 33.0668237 0 . 1 . . . . . 6 CYS CB . 53190 1 59 . 1 . 1 6 6 CYS N N 15 115.6328732 0 . 1 . . . . . 6 CYS N . 53190 1 60 . 1 . 1 7 7 GLY H H 1 8.142035068 0.03129307658 . 1 . . . . . 7 GLY H . 53190 1 61 . 1 . 1 7 7 GLY HA2 H 1 3.787771623 0.005331911645 . 2 . . . . . 7 GLY HA2 . 53190 1 62 . 1 . 1 7 7 GLY HA3 H 1 4.137535786 0.01269837523 . 2 . . . . . 7 GLY HA3 . 53190 1 63 . 1 . 1 7 7 GLY CA C 13 46.10086456 0 . 1 . . . . . 7 GLY CA . 53190 1 64 . 1 . 1 7 7 GLY N N 15 113.6711858 0 . 1 . . . . . 7 GLY N . 53190 1 65 . 1 . 1 8 8 LEU H H 1 8.397797104 0.02917874711 . 1 . . . . . 8 LEU H . 53190 1 66 . 1 . 1 8 8 LEU HA H 1 4.213793551 0.00712707179 . 1 . . . . . 8 LEU HA . 53190 1 67 . 1 . 1 8 8 LEU HB2 H 1 1.337537193 0.007183022688 . 2 . . . . . 8 LEU HB2 . 53190 1 68 . 1 . 1 8 8 LEU HB3 H 1 1.832140104 0.01811085793 . 2 . . . . . 8 LEU HB3 . 53190 1 69 . 1 . 1 8 8 LEU HD11 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 70 . 1 . 1 8 8 LEU HD12 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 71 . 1 . 1 8 8 LEU HD13 H 1 0.7906577273 0.01318146836 . 2 . . . . . 8 LEU HD1# . 53190 1 72 . 1 . 1 8 8 LEU HD21 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 73 . 1 . 1 8 8 LEU HD22 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 74 . 1 . 1 8 8 LEU HD23 H 1 0.8580776831 0.0238663581 . 2 . . . . . 8 LEU HD2# . 53190 1 75 . 1 . 1 8 8 LEU CA C 13 55.06755746 0 . 1 . . . . . 8 LEU CA . 53190 1 76 . 1 . 1 8 8 LEU CB C 13 43.53472264 0 . 1 . . . . . 8 LEU CB . 53190 1 77 . 1 . 1 8 8 LEU CD1 C 13 23.51276931 0 . 2 . . . . . 8 LEU CD1 . 53190 1 78 . 1 . 1 8 8 LEU CD2 C 13 24.78828785 0 . 2 . . . . . 8 LEU CD2 . 53190 1 79 . 1 . 1 8 8 LEU N N 15 120.9648761 0 . 1 . . . . . 8 LEU N . 53190 1 80 . 1 . 1 9 9 GLN H H 1 8.107914138 0.03394087297 . 1 . . . . . 9 GLN H . 53190 1 81 . 1 . 1 9 9 GLN HA H 1 4.09188485 0.02302962773 . 1 . . . . . 9 GLN HA . 53190 1 82 . 1 . 1 9 9 GLN HB2 H 1 2.121492715 0.003366147286 . 2 . . . . . 9 GLN HB2 . 53190 1 83 . 1 . 1 9 9 GLN HB3 H 1 2.168904184 0.02366426056 . 2 . . . . . 9 GLN HB3 . 53190 1 84 . 1 . 1 9 9 GLN HG2 H 1 2.32239552 0.006170714723 . 2 . . . . . 9 GLN HG3 . 53190 1 85 . 1 . 1 9 9 GLN HE21 H 1 6.784922211 0 . 1 . . . . . 9 GLN HE21 . 53190 1 86 . 1 . 1 9 9 GLN HE22 H 1 7.441269954 0.03920696991 . 1 . . . . . 9 GLN HE22 . 53190 1 87 . 1 . 1 9 9 GLN CA C 13 58.36970293 0 . 1 . . . . . 9 GLN CA . 53190 1 88 . 1 . 1 9 9 GLN CB C 13 29.20733588 0.007989089186 . 1 . . . . . 9 GLN CB . 53190 1 89 . 1 . 1 9 9 GLN CG C 13 36.08423217 0.03766410839 . 1 . . . . . 9 GLN CG . 53190 1 90 . 1 . 1 9 9 GLN N N 15 120.1712499 0 . 1 . . . . . 9 GLN N . 53190 1 91 . 1 . 1 9 9 GLN NE2 N 15 111.9326685 0.03655788338 . 1 . . . . . 9 GLN NE2 . 53190 1 92 . 1 . 1 10 10 THR H H 1 8.51107242 0.03347928249 . 1 . . . . . 10 THR H . 53190 1 93 . 1 . 1 10 10 THR HA H 1 4.24144261 0.01229038621 . 1 . . . . . 10 THR HA . 53190 1 94 . 1 . 1 10 10 THR HB H 1 4.134213119 0.02232362738 . 1 . . . . . 10 THR HB . 53190 1 95 . 1 . 1 10 10 THR HG21 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 96 . 1 . 1 10 10 THR HG22 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 97 . 1 . 1 10 10 THR HG23 H 1 1.132704115 0.03491767879 . 1 . . . . . 10 THR HG2# . 53190 1 98 . 1 . 1 10 10 THR CA C 13 58.27839579 0 . 1 . . . . . 10 THR CA . 53190 1 99 . 1 . 1 10 10 THR CB C 13 69.6360991 0 . 1 . . . . . 10 THR CB . 53190 1 100 . 1 . 1 10 10 THR CG2 C 13 21.61527549 0 . 1 . . . . . 10 THR CG2 . 53190 1 101 . 1 . 1 10 10 THR N N 15 116.2141369 0 . 1 . . . . . 10 THR N . 53190 1 102 . 1 . 1 11 11 LEU H H 1 7.920812039 0.03348355253 . 1 . . . . . 11 LEU H . 53190 1 103 . 1 . 1 11 11 LEU HA H 1 3.945941695 0.03211662494 . 1 . . . . . 11 LEU HA . 53190 1 104 . 1 . 1 11 11 LEU HB2 H 1 1.341716831 0.02097700791 . 2 . . . . . 11 LEU HB2 . 53190 1 105 . 1 . 1 11 11 LEU HB3 H 1 1.58483399 0.01607205413 . 2 . . . . . 11 LEU HB3 . 53190 1 106 . 1 . 1 11 11 LEU HG H 1 1.809814337 0.0430094908 . 1 . . . . . 11 LEU HG . 53190 1 107 . 1 . 1 11 11 LEU HD11 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 108 . 1 . 1 11 11 LEU HD12 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 109 . 1 . 1 11 11 LEU HD13 H 1 0.5144209496 0.003878533294 . 2 . . . . . 11 LEU HD1# . 53190 1 110 . 1 . 1 11 11 LEU HD21 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 111 . 1 . 1 11 11 LEU HD22 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 112 . 1 . 1 11 11 LEU HD23 H 1 0.6761477061 0.007007006613 . 2 . . . . . 11 LEU HD2# . 53190 1 113 . 1 . 1 11 11 LEU CA C 13 56.13990579 0 . 1 . . . . . 11 LEU CA . 53190 1 114 . 1 . 1 11 11 LEU CB C 13 42.24990332 0.1082338759 . 1 . . . . . 11 LEU CB . 53190 1 115 . 1 . 1 11 11 LEU CG C 13 27.3175553 0 . 1 . . . . . 11 LEU CG . 53190 1 116 . 1 . 1 11 11 LEU CD1 C 13 24.67379116 0 . 2 . . . . . 11 LEU CD1 . 53190 1 117 . 1 . 1 11 11 LEU CD2 C 13 23.62765221 0 . 2 . . . . . 11 LEU CD2 . 53190 1 118 . 1 . 1 11 11 LEU N N 15 120.5821514 0 . 1 . . . . . 11 LEU N . 53190 1 119 . 1 . 1 12 12 HIS H H 1 8.195654843 0.03354763231 . 1 . . . . . 12 HIS H . 53190 1 120 . 1 . 1 12 12 HIS HA H 1 4.220886527 0.006182771197 . 1 . . . . . 12 HIS HA . 53190 1 121 . 1 . 1 12 12 HIS HB2 H 1 3.02023592 0.03198745877 . 2 . . . . . 12 HIS HB2 . 53190 1 122 . 1 . 1 12 12 HIS HB3 H 1 3.249362829 0.02567667821 . 2 . . . . . 12 HIS HB3 . 53190 1 123 . 1 . 1 12 12 HIS HD2 H 1 7.229256095 0.01184702244 . 1 . . . . . 12 HIS HD2 . 53190 1 124 . 1 . 1 12 12 HIS HE1 H 1 8.427070184 0.00453248951 . 1 . . . . . 12 HIS HE1 . 53190 1 125 . 1 . 1 12 12 HIS CA C 13 56.3701336 0 . 1 . . . . . 12 HIS CA . 53190 1 126 . 1 . 1 12 12 HIS CB C 13 28.83355508 0 . 1 . . . . . 12 HIS CB . 53190 1 127 . 1 . 1 12 12 HIS CD2 C 13 120.2521461 0 . 1 . . . . . 12 HIS CD2 . 53190 1 128 . 1 . 1 12 12 HIS CE1 C 13 136.8981904 0 . 1 . . . . . 12 HIS CE1 . 53190 1 129 . 1 . 1 12 12 HIS N N 15 121.0854479 0 . 1 . . . . . 12 HIS N . 53190 1 130 . 1 . 1 13 13 PRO HA H 1 3.971758063 0.01465743631 . 1 . . . . . 13 PRO HA . 53190 1 131 . 1 . 1 13 13 PRO HB2 H 1 2.053190854 0.04127976407 . 2 . . . . . 13 PRO HB2 . 53190 1 132 . 1 . 1 13 13 PRO HB3 H 1 2.290375218 0.01764060256 . 2 . . . . . 13 PRO HB3 . 53190 1 133 . 1 . 1 13 13 PRO HG2 H 1 1.837044038 0.01198865927 . 2 . . . . . 13 PRO HG2 . 53190 1 134 . 1 . 1 13 13 PRO HG3 H 1 2.053701398 0.009324977474 . 2 . . . . . 13 PRO HG3 . 53190 1 135 . 1 . 1 13 13 PRO HD2 H 1 3.583868315 0.003176342883 . 2 . . . . . 13 PRO HD2 . 53190 1 136 . 1 . 1 13 13 PRO HD3 H 1 3.867089085 0.008453377402 . 2 . . . . . 13 PRO HD3 . 53190 1 137 . 1 . 1 13 13 PRO CA C 13 63.88799003 0 . 1 . . . . . 13 PRO CA . 53190 1 138 . 1 . 1 13 13 PRO CG C 13 27.57281129 0.01390315807 . 1 . . . . . 13 PRO CG . 53190 1 139 . 1 . 1 13 13 PRO CD C 13 50.78314286 0.0312847824 . 1 . . . . . 13 PRO CD . 53190 1 140 . 1 . 1 14 14 MET H H 1 8.556175916 0.0302487546 . 1 . . . . . 14 MET H . 53190 1 141 . 1 . 1 14 14 MET HA H 1 4.454609031 0.01722180768 . 1 . . . . . 14 MET HA . 53190 1 142 . 1 . 1 14 14 MET HB2 H 1 2.053403874 0.04098324769 . 2 . . . . . 14 MET HB2 . 53190 1 143 . 1 . 1 14 14 MET HB3 H 1 2.063375793 0.006812749105 . 2 . . . . . 14 MET HB3 . 53190 1 144 . 1 . 1 14 14 MET CA C 13 58.71143613 0 . 1 . . . . . 14 MET CA . 53190 1 145 . 1 . 1 14 14 MET CB C 13 33.92214008 0.0125273835 . 1 . . . . . 14 MET CB . 53190 1 146 . 1 . 1 14 14 MET N N 15 121.8408116 0 . 1 . . . . . 14 MET N . 53190 1 147 . 1 . 1 15 15 ASP H H 1 8.666689079 0.05105701191 . 1 . . . . . 15 ASP H . 53190 1 148 . 1 . 1 15 15 ASP HA H 1 4.665024199 0.006596433665 . 1 . . . . . 15 ASP HA . 53190 1 149 . 1 . 1 15 15 ASP HB2 H 1 2.72073725 0.009237853756 . 2 . . . . . 15 ASP HB2 . 53190 1 150 . 1 . 1 15 15 ASP HB3 H 1 2.782680758 0.01389318102 . 2 . . . . . 15 ASP HB3 . 53190 1 151 . 1 . 1 15 15 ASP CA C 13 52.7807257 0 . 1 . . . . . 15 ASP CA . 53190 1 152 . 1 . 1 15 15 ASP N N 15 122.2571969 0 . 1 . . . . . 15 ASP N . 53190 1 153 . 1 . 1 16 16 ALA H H 1 8.570481196 0.02336573254 . 1 . . . . . 16 ALA H . 53190 1 154 . 1 . 1 16 16 ALA HA H 1 3.980835677 0.02574220734 . 1 . . . . . 16 ALA HA . 53190 1 155 . 1 . 1 16 16 ALA HB1 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 156 . 1 . 1 16 16 ALA HB2 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 157 . 1 . 1 16 16 ALA HB3 H 1 1.48304076 0.01935288449 . 1 . . . . . 16 ALA HB# . 53190 1 158 . 1 . 1 16 16 ALA CA C 13 55.89148322 0 . 1 . . . . . 16 ALA CA . 53190 1 159 . 1 . 1 16 16 ALA CB C 13 17.95803389 0 . 1 . . . . . 16 ALA CB . 53190 1 160 . 1 . 1 16 16 ALA N N 15 121.1105496 0 . 1 . . . . . 16 ALA N . 53190 1 161 . 1 . 1 17 17 ALA H H 1 8.287461651 0.008420457771 . 1 . . . . . 17 ALA H . 53190 1 162 . 1 . 1 17 17 ALA HA H 1 4.215887104 0.01704501412 . 1 . . . . . 17 ALA HA . 53190 1 163 . 1 . 1 17 17 ALA HB1 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 164 . 1 . 1 17 17 ALA HB2 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 165 . 1 . 1 17 17 ALA HB3 H 1 1.470735143 0.02520056299 . 1 . . . . . 17 ALA HB# . 53190 1 166 . 1 . 1 17 17 ALA CA C 13 52.89636002 0 . 1 . . . . . 17 ALA CA . 53190 1 167 . 1 . 1 17 17 ALA CB C 13 18.21820305 0 . 1 . . . . . 17 ALA CB . 53190 1 168 . 1 . 1 17 17 ALA N N 15 128.7312102 0 . 1 . . . . . 17 ALA N . 53190 1 169 . 1 . 1 18 18 GLN H H 1 8.903664935 0.01955848807 . 1 . . . . . 18 GLN H . 53190 1 170 . 1 . 1 18 18 GLN HA H 1 4.125779517 0.02650934765 . 1 . . . . . 18 GLN HA . 53190 1 171 . 1 . 1 18 18 GLN HB2 H 1 2.002978804 0.006760494698 . 2 . . . . . 18 GLN HB2 . 53190 1 172 . 1 . 1 18 18 GLN HB3 H 1 2.708263372 0.02041892934 . 2 . . . . . 18 GLN HB3 . 53190 1 173 . 1 . 1 18 18 GLN HG2 H 1 2.427344813 0.02366524128 . 2 . . . . . 18 GLN HG2 . 53190 1 174 . 1 . 1 18 18 GLN HG3 H 1 2.427344813 0.02366524128 . 2 . . . . . 18 GLN HG3 . 53190 1 175 . 1 . 1 18 18 GLN HE21 H 1 6.788037091 0.03911011983 . 2 . . . . . 18 GLN HE21 . 53190 1 176 . 1 . 1 18 18 GLN HE22 H 1 7.597082572 0.04839361158 . 2 . . . . . 18 GLN HE22 . 53190 1 177 . 1 . 1 18 18 GLN CA C 13 59.93299351 0 . 1 . . . . . 18 GLN CA . 53190 1 178 . 1 . 1 18 18 GLN CB C 13 29.0946643 0.03272157915 . 1 . . . . . 18 GLN CB . 53190 1 179 . 1 . 1 18 18 GLN CG C 13 34.39556012 0 . 1 . . . . . 18 GLN CG . 53190 1 180 . 1 . 1 18 18 GLN N N 15 116.2663416 0 . 1 . . . . . 18 GLN N . 53190 1 181 . 1 . 1 18 18 GLN NE2 N 15 111.9803968 0.01269370945 . 1 . . . . . 18 GLN NE2 . 53190 1 182 . 1 . 1 19 19 ARG H H 1 8.529199674 0.03519103994 . 1 . . . . . 19 ARG H . 53190 1 183 . 1 . 1 19 19 ARG HA H 1 4.362628488 0.007539591897 . 1 . . . . . 19 ARG HA . 53190 1 184 . 1 . 1 19 19 ARG HB2 H 1 1.5679453 0.01820558866 . 2 . . . . . 19 ARG HB2 . 53190 1 185 . 1 . 1 19 19 ARG HB3 H 1 1.642249402 0.04267901446 . 2 . . . . . 19 ARG HB3 . 53190 1 186 . 1 . 1 19 19 ARG HG2 H 1 1.456348035 0.02889983936 . 2 . . . . . 19 ARG HG2 . 53190 1 187 . 1 . 1 19 19 ARG HG3 H 1 1.480951898 0.04638134908 . 2 . . . . . 19 ARG HG3 . 53190 1 188 . 1 . 1 19 19 ARG CA C 13 59.86381862 0 . 1 . . . . . 19 ARG CA . 53190 1 189 . 1 . 1 19 19 ARG CB C 13 27.23313274 0 . 1 . . . . . 19 ARG CB . 53190 1 190 . 1 . 1 19 19 ARG CG C 13 27.22005581 0.02025068209 . 1 . . . . . 19 ARG CG . 53190 1 191 . 1 . 1 19 19 ARG N N 15 123.1683856 0 . 1 . . . . . 19 ARG N . 53190 1 192 . 1 . 1 20 20 GLU H H 1 8.223662639 0.04966001793 . 1 . . . . . 20 GLU H . 53190 1 193 . 1 . 1 20 20 GLU HA H 1 4.105546741 0.03652070416 . 1 . . . . . 20 GLU HA . 53190 1 194 . 1 . 1 20 20 GLU HB2 H 1 2.06630503 0.01018499021 . 2 . . . . . 20 GLU HB2 . 53190 1 195 . 1 . 1 20 20 GLU HB3 H 1 2.06630503 0.01018499021 . 2 . . . . . 20 GLU HB3 . 53190 1 196 . 1 . 1 20 20 GLU CA C 13 57.97759892 0 . 1 . . . . . 20 GLU CA . 53190 1 197 . 1 . 1 20 20 GLU N N 15 121.6884555 0 . 1 . . . . . 20 GLU N . 53190 1 198 . 1 . 1 21 21 GLU H H 1 8.73684779 0.02127083361 . 1 . . . . . 21 GLU H . 53190 1 199 . 1 . 1 21 21 GLU HA H 1 4.098503636 0.02020146281 . 1 . . . . . 21 GLU HA . 53190 1 200 . 1 . 1 21 21 GLU HB2 H 1 1.916185324 0.004131873247 . 2 . . . . . 21 GLU HB2 . 53190 1 201 . 1 . 1 21 21 GLU HB3 H 1 1.948520856 0.01947558183 . 2 . . . . . 21 GLU HB3 . 53190 1 202 . 1 . 1 21 21 GLU HG2 H 1 2.285921625 0.01904922923 . 2 . . . . . 21 GLU HG2 . 53190 1 203 . 1 . 1 21 21 GLU HG3 H 1 2.291229484 0.0210537669 . 2 . . . . . 21 GLU HG3 . 53190 1 204 . 1 . 1 21 21 GLU CA C 13 59.41692303 0 . 1 . . . . . 21 GLU CA . 53190 1 205 . 1 . 1 21 21 GLU CB C 13 30.08737208 0.01185327893 . 1 . . . . . 21 GLU CB . 53190 1 206 . 1 . 1 21 21 GLU CG C 13 36.10314155 0 . 1 . . . . . 21 GLU CG . 53190 1 207 . 1 . 1 21 21 GLU N N 15 119.6327902 0 . 1 . . . . . 21 GLU N . 53190 1 208 . 1 . 1 22 22 HIS H H 1 7.989840966 0.02258632675 . 1 . . . . . 22 HIS H . 53190 1 209 . 1 . 1 22 22 HIS HA H 1 4.077915965 0.01892036437 . 1 . . . . . 22 HIS HA . 53190 1 210 . 1 . 1 22 22 HIS HB2 H 1 3.216749904 0.02890696272 . 1 . . . . . 22 HIS HB2 . 53190 1 211 . 1 . 1 22 22 HIS HB3 H 1 3.275516967 0.006503317445 . 1 . . . . . 22 HIS HB3 . 53190 1 212 . 1 . 1 22 22 HIS HD2 H 1 7.140556346 0.01003551581 . 1 . . . . . 22 HIS HD2 . 53190 1 213 . 1 . 1 22 22 HIS HE1 H 1 7.946975462 0.01252845921 . 1 . . . . . 22 HIS HE1 . 53190 1 214 . 1 . 1 22 22 HIS CA C 13 54.34610031 0 . 1 . . . . . 22 HIS CA . 53190 1 215 . 1 . 1 22 22 HIS CB C 13 27.93509994 0.03725519004 . 1 . . . . . 22 HIS CB . 53190 1 216 . 1 . 1 22 22 HIS CD2 C 13 128.1734716 0 . 1 . . . . . 22 HIS CD2 . 53190 1 217 . 1 . 1 22 22 HIS CE1 C 13 139.9207748 0 . 1 . . . . . 22 HIS CE1 . 53190 1 218 . 1 . 1 22 22 HIS N N 15 118.8217014 0 . 1 . . . . . 22 HIS N . 53190 1 219 . 1 . 1 23 23 MET H H 1 8.484902961 0.02680529396 . 1 . . . . . 23 MET H . 53190 1 220 . 1 . 1 23 23 MET HA H 1 4.455356649 0.002610839997 . 1 . . . . . 23 MET HA . 53190 1 221 . 1 . 1 23 23 MET HB2 H 1 2.188108797 0.02800496047 . 2 . . . . . 23 MET HB2 . 53190 1 222 . 1 . 1 23 23 MET HB3 H 1 2.209907933 0.03048916858 . 2 . . . . . 23 MET HB3 . 53190 1 223 . 1 . 1 23 23 MET CA C 13 60.47875619 0 . 1 . . . . . 23 MET CA . 53190 1 224 . 1 . 1 23 23 MET CB C 13 31.29558423 0.0200438136 . 1 . . . . . 23 MET CB . 53190 1 225 . 1 . 1 23 23 MET N N 15 119.944325 0 . 1 . . . . . 23 MET N . 53190 1 226 . 1 . 1 24 24 ARG H H 1 8.399612608 0.02404662844 . 1 . . . . . 24 ARG H . 53190 1 227 . 1 . 1 24 24 ARG HA H 1 4.625933763 0.0251488651 . 1 . . . . . 24 ARG HA . 53190 1 228 . 1 . 1 24 24 ARG HB2 H 1 1.865024448 0.03441078675 . 2 . . . . . 24 ARG HB2 . 53190 1 229 . 1 . 1 24 24 ARG HB3 H 1 2.029172788 0.03151089677 . 2 . . . . . 24 ARG HB3 . 53190 1 230 . 1 . 1 24 24 ARG CA C 13 57.10106065 0 . 1 . . . . . 24 ARG CA . 53190 1 231 . 1 . 1 24 24 ARG N N 15 122.9838915 0 . 1 . . . . . 24 ARG N . 53190 1 232 . 1 . 1 25 25 ALA H H 1 8.251093844 0.02123436397 . 1 . . . . . 25 ALA H . 53190 1 233 . 1 . 1 25 25 ALA HA H 1 4.205138503 0.02158154598 . 1 . . . . . 25 ALA HA . 53190 1 234 . 1 . 1 25 25 ALA HB1 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 235 . 1 . 1 25 25 ALA HB2 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 236 . 1 . 1 25 25 ALA HB3 H 1 1.477270703 0.01011446655 . 1 . . . . . 25 ALA HB# . 53190 1 237 . 1 . 1 25 25 ALA CA C 13 54.04525852 0 . 1 . . . . . 25 ALA CA . 53190 1 238 . 1 . 1 25 25 ALA CB C 13 18.39608918 0 . 1 . . . . . 25 ALA CB . 53190 1 239 . 1 . 1 25 25 ALA N N 15 122.3232663 0 . 1 . . . . . 25 ALA N . 53190 1 240 . 1 . 1 26 26 CYS H H 1 8.484111142 0.03376959253 . 1 . . . . . 26 CYS H . 53190 1 241 . 1 . 1 26 26 CYS HA H 1 4.061512715 0.02870461893 . 1 . . . . . 26 CYS HA . 53190 1 242 . 1 . 1 26 26 CYS HB2 H 1 2.746500638 0.02534467464 . 2 . . . . . 26 CYS HB2 . 53190 1 243 . 1 . 1 26 26 CYS HB3 H 1 2.771019431 0.02403574923 . 2 . . . . . 26 CYS HB3 . 53190 1 244 . 1 . 1 26 26 CYS CA C 13 58.95374621 0 . 1 . . . . . 26 CYS CA . 53190 1 245 . 1 . 1 26 26 CYS CB C 13 31.75334622 0 . 1 . . . . . 26 CYS CB . 53190 1 246 . 1 . 1 26 26 CYS N N 15 117.0336114 0 . 1 . . . . . 26 CYS N . 53190 1 247 . 1 . 1 27 27 ILE H H 1 8.551868253 0.0246045457 . 1 . . . . . 27 ILE H . 53190 1 248 . 1 . 1 27 27 ILE HA H 1 3.862854895 0.003514819061 . 1 . . . . . 27 ILE HA . 53190 1 249 . 1 . 1 27 27 ILE HB H 1 1.910215607 0.01238016978 . 1 . . . . . 27 ILE HB . 53190 1 250 . 1 . 1 27 27 ILE HG12 H 1 1.461490233 0.02476063608 . 2 . . . . . 27 ILE HG12 . 53190 1 251 . 1 . 1 27 27 ILE HG13 H 1 1.473763255 0.003636755785 . 2 . . . . . 27 ILE HG13 . 53190 1 252 . 1 . 1 27 27 ILE HG21 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 253 . 1 . 1 27 27 ILE HG22 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 254 . 1 . 1 27 27 ILE HG23 H 1 0.9243557824 0.006002657818 . 1 . . . . . 27 ILE HG2# . 53190 1 255 . 1 . 1 27 27 ILE HD11 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 256 . 1 . 1 27 27 ILE HD12 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 257 . 1 . 1 27 27 ILE HD13 H 1 0.8548649388 0.01501777664 . 1 . . . . . 27 ILE HD1# . 53190 1 258 . 1 . 1 27 27 ILE CA C 13 65.10878017 0 . 1 . . . . . 27 ILE CA . 53190 1 259 . 1 . 1 27 27 ILE CB C 13 38.44255881 0 . 1 . . . . . 27 ILE CB . 53190 1 260 . 1 . 1 27 27 ILE CG1 C 13 27.19842801 0 . 1 . . . . . 27 ILE CG1 . 53190 1 261 . 1 . 1 27 27 ILE CG2 C 13 17.25469363 0 . 1 . . . . . 27 ILE CG2 . 53190 1 262 . 1 . 1 27 27 ILE CD1 C 13 13.16317552 0 . 1 . . . . . 27 ILE CD1 . 53190 1 263 . 1 . 1 27 27 ILE N N 15 123.1341597 0 . 1 . . . . . 27 ILE N . 53190 1 264 . 1 . 1 28 28 GLU H H 1 7.623418621 0.02499148911 . 1 . . . . . 28 GLU H . 53190 1 265 . 1 . 1 28 28 GLU HA H 1 4.081861646 0.01562075525 . 1 . . . . . 28 GLU HA . 53190 1 266 . 1 . 1 28 28 GLU HB2 H 1 1.904644202 0.0181364473 . 1 . . . . . 28 GLU HB2 . 53190 1 267 . 1 . 1 28 28 GLU HB3 H 1 1.925237579 0.0161884435 . 1 . . . . . 28 GLU HB3 . 53190 1 268 . 1 . 1 28 28 GLU HG2 H 1 2.24357852 0.008634985212 . 1 . . . . . 28 GLU HG2 . 53190 1 269 . 1 . 1 28 28 GLU HG3 H 1 2.428415631 0.0006173901522 . 1 . . . . . 28 GLU HG3 . 53190 1 270 . 1 . 1 28 28 GLU CA C 13 62.14312876 0 . 1 . . . . . 28 GLU CA . 53190 1 271 . 1 . 1 28 28 GLU CB C 13 30.14252111 0.01399335074 . 1 . . . . . 28 GLU CB . 53190 1 272 . 1 . 1 28 28 GLU CG C 13 36.13167523 0.01399335074 . 1 . . . . . 28 GLU CG . 53190 1 273 . 1 . 1 28 28 GLU N N 15 120.2301286 0 . 1 . . . . . 28 GLU N . 53190 1 274 . 1 . 1 29 29 ALA H H 1 7.958399603 0.04294063212 . 1 . . . . . 29 ALA H . 53190 1 275 . 1 . 1 29 29 ALA HA H 1 4.207945245 0.01896896001 . 1 . . . . . 29 ALA HA . 53190 1 276 . 1 . 1 29 29 ALA HB1 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 277 . 1 . 1 29 29 ALA HB2 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 278 . 1 . 1 29 29 ALA HB3 H 1 1.408955517 0.01908009998 . 1 . . . . . 29 ALA HB# . 53190 1 279 . 1 . 1 29 29 ALA CA C 13 53.59494576 0 . 1 . . . . . 29 ALA CA . 53190 1 280 . 1 . 1 29 29 ALA CB C 13 18.6368166 0 . 1 . . . . . 29 ALA CB . 53190 1 281 . 1 . 1 29 29 ALA N N 15 121.4781211 0 . 1 . . . . . 29 ALA N . 53190 1 282 . 1 . 1 30 30 HIS H H 1 7.997287939 0.01994526697 . 1 . . . . . 30 HIS H . 53190 1 283 . 1 . 1 30 30 HIS HA H 1 4.589433973 0.02415022389 . 1 . . . . . 30 HIS HA . 53190 1 284 . 1 . 1 30 30 HIS HB2 H 1 3.175745993 0.02098755409 . 2 . . . . . 30 HIS HB2 . 53190 1 285 . 1 . 1 30 30 HIS HB3 H 1 3.514625586 0.008292306849 . 2 . . . . . 30 HIS HB3 . 53190 1 286 . 1 . 1 30 30 HIS HD2 H 1 7.466088294 0.008232400593 . 1 . . . . . 30 HIS HD2 . 53190 1 287 . 1 . 1 30 30 HIS HE1 H 1 8.534785326 0.01897104575 . 1 . . . . . 30 HIS HE1 . 53190 1 288 . 1 . 1 30 30 HIS CA C 13 54.29179275 0 . 1 . . . . . 30 HIS CA . 53190 1 289 . 1 . 1 30 30 HIS CB C 13 29.03310767 0.0516556389 . 1 . . . . . 30 HIS CB . 53190 1 290 . 1 . 1 30 30 HIS CD2 C 13 120.4436069 0 . 1 . . . . . 30 HIS CD2 . 53190 1 291 . 1 . 1 30 30 HIS CE1 C 13 135.9739581 0 . 1 . . . . . 30 HIS CE1 . 53190 1 292 . 1 . 1 30 30 HIS N N 15 119.4974076 0 . 1 . . . . . 30 HIS N . 53190 1 293 . 1 . 1 31 31 GLU H H 1 8.17094895 0.00932219275 . 1 . . . . . 31 GLU H . 53190 1 294 . 1 . 1 31 31 GLU HA H 1 4.234245073 0.01151093013 . 1 . . . . . 31 GLU HA . 53190 1 295 . 1 . 1 31 31 GLU HB2 H 1 2.067271179 0.004974731782 . 2 . . . . . 31 GLU HB2 . 53190 1 296 . 1 . 1 31 31 GLU HB3 H 1 2.094283449 0.02122296033 . 2 . . . . . 31 GLU HB3 . 53190 1 297 . 1 . 1 31 31 GLU HG2 H 1 2.326070215 0.003504352548 . 2 . . . . . 31 GLU HG2 . 53190 1 298 . 1 . 1 31 31 GLU HG3 H 1 2.39923618 0.01393098099 . 2 . . . . . 31 GLU HG3 . 53190 1 299 . 1 . 1 31 31 GLU CA C 13 60.30997379 0 . 1 . . . . . 31 GLU CA . 53190 1 300 . 1 . 1 31 31 GLU CB C 13 29.89563151 0 . 1 . . . . . 31 GLU CB . 53190 1 301 . 1 . 1 31 31 GLU CG C 13 36.11893738 0.03930508975 . 1 . . . . . 31 GLU CG . 53190 1 302 . 1 . 1 31 31 GLU N N 15 121.4935178 0 . 1 . . . . . 31 GLU N . 53190 1 stop_ save_