################################### # 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 52217 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts _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-15N HSQC' . . . 52217 1 2 '2D 1H-1H TOCSY' . . . 52217 1 3 '2D 1H-1H NOESY' . . . 52217 1 4 '2D 1H-13C HSQC' . . . 52217 1 5 '2D 1H-13C HMBC' . . . 52217 1 6 '2D 1H-13C HSQC-TOCSY' . . . 52217 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 . . 52217 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 HA H 1 4.146998934 0.001032832105 . . . . . . . 86 ASP HA . 52217 1 2 . 1 . 1 1 1 ASP HB2 H 1 2.743779417 0.0004920594781 . . . . . . . 86 ASP HB# . 52217 1 3 . 1 . 1 1 1 ASP HB3 H 1 2.743779417 0.0004920594781 . . . . . . . 86 ASP HB# . 52217 1 4 . 1 . 1 1 1 ASP C C 13 172.7617481 0.006911441935 . . . . . . . 86 ASP C . 52217 1 5 . 1 . 1 1 1 ASP CA C 13 53.17523963 0.03182549755 . . . . . . . 86 ASP CA . 52217 1 6 . 1 . 1 1 1 ASP CB C 13 39.76859271 0.01499806095 . . . . . . . 86 ASP CB . 52217 1 7 . 1 . 1 1 1 ASP CG C 13 178.1869012 0.007554631367 . . . . . . . 86 ASP CG . 52217 1 8 . 1 . 1 2 2 LEU H H 1 8.630298204 0.001078174605 . . . . . . . 87 LEU H . 52217 1 9 . 1 . 1 2 2 LEU HA H 1 4.235631201 0.004234687737 . . . . . . . 87 LEU HA . 52217 1 10 . 1 . 1 2 2 LEU HB2 H 1 1.53293835 0.000083626 . . . . . . . 87 LEU HB# . 52217 1 11 . 1 . 1 2 2 LEU HB3 H 1 1.53293835 0.000083626 . . . . . . . 87 LEU HB# . 52217 1 12 . 1 . 1 2 2 LEU HG H 1 1.452940925 0.0005734752159 . . . . . . . 87 LEU HG . 52217 1 13 . 1 . 1 2 2 LEU HD11 H 1 0.8223905307 0 . . . . . . . 87 LEU HD1# . 52217 1 14 . 1 . 1 2 2 LEU HD12 H 1 0.8223905307 0 . . . . . . . 87 LEU HD1# . 52217 1 15 . 1 . 1 2 2 LEU HD13 H 1 0.8223905307 0 . . . . . . . 87 LEU HD1# . 52217 1 16 . 1 . 1 2 2 LEU HD21 H 1 0.7878457672 0.000078 . . . . . . . 87 LEU HD2# . 52217 1 17 . 1 . 1 2 2 LEU HD22 H 1 0.7878457672 0.000078 . . . . . . . 87 LEU HD2# . 52217 1 18 . 1 . 1 2 2 LEU HD23 H 1 0.7878457672 0.000078 . . . . . . . 87 LEU HD2# . 52217 1 19 . 1 . 1 2 2 LEU C C 13 177.2067045 . . . . . . . . 87 LEU C . 52217 1 20 . 1 . 1 2 2 LEU CA C 13 55.9017706 0.002646376635 . . . . . . . 87 LEU CA . 52217 1 21 . 1 . 1 2 2 LEU CB C 13 42.09953083 0.007584362676 . . . . . . . 87 LEU CB . 52217 1 22 . 1 . 1 2 2 LEU CG C 13 27.02156365 0.000014 . . . . . . . 87 LEU CG . 52217 1 23 . 1 . 1 2 2 LEU CD1 C 13 24.76170858 0.00305149094 . . . . . . . 87 LEU CD1 . 52217 1 24 . 1 . 1 2 2 LEU CD2 C 13 23.59855675 0.003258390215 . . . . . . . 87 LEU CD2 . 52217 1 25 . 1 . 1 2 2 LEU N N 15 122.747125 0.005103773057 . . . . . . . 87 LEU N . 52217 1 26 . 1 . 1 3 3 ASN H H 1 8.360503063 0.002294873 . . . . . . . 88 ASN H . 52217 1 27 . 1 . 1 3 3 ASN HA H 1 4.501963016 0.01115644379 . . . . . . . 88 ASN HA . 52217 1 28 . 1 . 1 3 3 ASN HB2 H 1 2.695232514 0.007452914183 . . . . . . . 88 ASN HB# . 52217 1 29 . 1 . 1 3 3 ASN HB3 H 1 2.695232514 0.007452914183 . . . . . . . 88 ASN HB# . 52217 1 30 . 1 . 1 3 3 ASN HD21 H 1 6.850701013 0.002077064628 . . . . . . . 88 ASN HD21 . 52217 1 31 . 1 . 1 3 3 ASN HD22 H 1 7.584145474 . . . . . . . . 88 ASN HD22 . 52217 1 32 . 1 . 1 3 3 ASN C C 13 175.2754597 0.01090862275 . . . . . . . 88 ASN C . 52217 1 33 . 1 . 1 3 3 ASN CA C 13 53.65517429 0.03856895236 . . . . . . . 88 ASN CA . 52217 1 34 . 1 . 1 3 3 ASN CB C 13 38.65148584 0.02442902195 . . . . . . . 88 ASN CB . 52217 1 35 . 1 . 1 3 3 ASN CG C 13 177.0169756 0.01050211688 . . . . . . . 88 ASN CG . 52217 1 36 . 1 . 1 3 3 ASN N N 15 119.1933309 0.002188784985 . . . . . . . 88 ASN N . 52217 1 37 . 1 . 1 4 4 ALA H H 1 8.027522087 0.0005138620237 . . . . . . . 89 ALA H . 52217 1 38 . 1 . 1 4 4 ALA HA H 1 4.130464011 0.0031967919 . . . . . . . 89 ALA HA . 52217 1 39 . 1 . 1 4 4 ALA HB1 H 1 1.275452278 0.002617935068 . . . . . . . 89 ALA HB# . 52217 1 40 . 1 . 1 4 4 ALA HB2 H 1 1.275452278 0.002617935068 . . . . . . . 89 ALA HB# . 52217 1 41 . 1 . 1 4 4 ALA HB3 H 1 1.275452278 0.002617935068 . . . . . . . 89 ALA HB# . 52217 1 42 . 1 . 1 4 4 ALA C C 13 177.7604934 0.01863316223 . . . . . . . 89 ALA C . 52217 1 43 . 1 . 1 4 4 ALA CA C 13 52.99901833 0.09570200895 . . . . . . . 89 ALA CA . 52217 1 44 . 1 . 1 4 4 ALA CB C 13 19.02347957 0.0162151654 . . . . . . . 89 ALA CB . 52217 1 45 . 1 . 1 4 4 ALA N N 15 123.7777137 0.004833748863 . . . . . . . 89 ALA N . 52217 1 46 . 1 . 1 5 5 LEU H H 1 7.911984158 0.001064947746 . . . . . . . 90 LEU H . 52217 1 47 . 1 . 1 5 5 LEU HA H 1 4.143468896 0.001853243879 . . . . . . . 90 LEU HA . 52217 1 48 . 1 . 1 5 5 LEU HB2 H 1 1.372833359 0.0002875613343 . . . . . . . 90 LEU HB# . 52217 1 49 . 1 . 1 5 5 LEU HB3 H 1 1.372833359 0.0002875613343 . . . . . . . 90 LEU HB# . 52217 1 50 . 1 . 1 5 5 LEU HG H 1 1.465708181 0.0001029735728 . . . . . . . 90 LEU HG . 52217 1 51 . 1 . 1 5 5 LEU HD11 H 1 0.8074176918 0.0001452578435 . . . . . . . 90 LEU HD1# . 52217 1 52 . 1 . 1 5 5 LEU HD12 H 1 0.8074176918 0.0001452578435 . . . . . . . 90 LEU HD1# . 52217 1 53 . 1 . 1 5 5 LEU HD13 H 1 0.8074176918 0.0001452578435 . . . . . . . 90 LEU HD1# . 52217 1 54 . 1 . 1 5 5 LEU HD21 H 1 0.7332799912 0 . . . . . . . 90 LEU HD2# . 52217 1 55 . 1 . 1 5 5 LEU HD22 H 1 0.7332799912 0 . . . . . . . 90 LEU HD2# . 52217 1 56 . 1 . 1 5 5 LEU HD23 H 1 0.7332799912 0 . . . . . . . 90 LEU HD2# . 52217 1 57 . 1 . 1 5 5 LEU C C 13 175.8201083 . . . . . . . . 90 LEU C . 52217 1 58 . 1 . 1 5 5 LEU CA C 13 55.61232895 0 . . . . . . . 90 LEU CA . 52217 1 59 . 1 . 1 5 5 LEU CB C 13 42.10537878 0.01367157802 . . . . . . . 90 LEU CB . 52217 1 60 . 1 . 1 5 5 LEU CG C 13 27.04601085 0 . . . . . . . 90 LEU CG . 52217 1 61 . 1 . 1 5 5 LEU CD1 C 13 24.8699819 0.0007243796792 . . . . . . . 90 LEU CD1 . 52217 1 62 . 1 . 1 5 5 LEU CD2 C 13 23.34997441 0.002255197294 . . . . . . . 90 LEU CD2 . 52217 1 63 . 1 . 1 5 5 LEU N N 15 119.6752277 0.002608683312 . . . . . . . 90 LEU N . 52217 1 64 . 1 . 1 6 6 HIS H H 1 8.572136379 0.003699990018 . . . . . . . 91 HIS H . 52217 1 65 . 1 . 1 6 6 HIS HA H 1 4.283027028 0.004329108237 . . . . . . . 91 HIS HA . 52217 1 66 . 1 . 1 6 6 HIS HB2 H 1 3.154548764 0.003562256529 . . . . . . . 91 HIS HB2 . 52217 1 67 . 1 . 1 6 6 HIS HB3 H 1 3.069224173 0.004844880085 . . . . . . . 91 HIS HB3 . 52217 1 68 . 1 . 1 6 6 HIS C C 13 173.9570507 0.01031755116 . . . . . . . 91 HIS C . 52217 1 69 . 1 . 1 6 6 HIS CA C 13 55.02287119 0.05770964656 . . . . . . . 91 HIS CA . 52217 1 70 . 1 . 1 6 6 HIS CB C 13 28.84708706 0.04325077176 . . . . . . . 91 HIS CB . 52217 1 71 . 1 . 1 6 6 HIS CG C 13 130.9662651 0.0126965521 . . . . . . . 91 HIS CG . 52217 1 72 . 1 . 1 6 6 HIS CD2 C 13 120.0246949 0.005771160106 . . . . . . . 91 HIS CD2 . 52217 1 73 . 1 . 1 6 6 HIS N N 15 120.5814088 0.006093055882 . . . . . . . 91 HIS N . 52217 1 74 . 1 . 1 7 7 LYS H H 1 8.336527698 0.001521593232 . . . . . . . 92 LYS H . 52217 1 75 . 1 . 1 7 7 LYS HA H 1 4.249168032 0.0001891823726 . . . . . . . 92 LYS HA . 52217 1 76 . 1 . 1 7 7 LYS HB2 H 1 1.744172746 0.002820439415 . . . . . . . 92 LYS HB2 . 52217 1 77 . 1 . 1 7 7 LYS HB3 H 1 1.660091727 0.004305557947 . . . . . . . 92 LYS HB3 . 52217 1 78 . 1 . 1 7 7 LYS HG2 H 1 1.327509221 0.02212429088 . . . . . . . 92 LYS HG2 . 52217 1 79 . 1 . 1 7 7 LYS HG3 H 1 1.326290483 0.0008315607819 . . . . . . . 92 LYS HG3 . 52217 1 80 . 1 . 1 7 7 LYS HD2 H 1 1.576190809 0.002680886936 . . . . . . . 92 LYS HD2 . 52217 1 81 . 1 . 1 7 7 LYS HE2 H 1 2.883313688 0.000607594542 . . . . . . . 92 LYS HE# . 52217 1 82 . 1 . 1 7 7 LYS HE3 H 1 2.883313688 0.000607594542 . . . . . . . 92 LYS HE# . 52217 1 83 . 1 . 1 7 7 LYS C C 13 176.4336821 0.008937311829 . . . . . . . 92 LYS C . 52217 1 84 . 1 . 1 7 7 LYS CA C 13 56.45982554 0.1057110768 . . . . . . . 92 LYS CA . 52217 1 85 . 1 . 1 7 7 LYS CB C 13 33.06809436 0.03040432631 . . . . . . . 92 LYS CB . 52217 1 86 . 1 . 1 7 7 LYS CG C 13 24.69649014 0.02028053078 . . . . . . . 92 LYS CG . 52217 1 87 . 1 . 1 7 7 LYS CD C 13 29.05983808 0.01122973484 . . . . . . . 92 LYS CD . 52217 1 88 . 1 . 1 7 7 LYS CE C 13 42.07639479 0.001702209611 . . . . . . . 92 LYS CE . 52217 1 89 . 1 . 1 7 7 LYS N N 15 124.0146766 0.007578157876 . . . . . . . 92 LYS N . 52217 1 90 . 1 . 1 8 8 THR H H 1 8.223815205 0.002861803624 . . . . . . . 93 THR H . 52217 1 91 . 1 . 1 8 8 THR HA H 1 4.361601697 0.00922599093 . . . . . . . 93 THR HA . 52217 1 92 . 1 . 1 8 8 THR HB H 1 4.122634675 0.0004178496463 . . . . . . . 93 THR HB . 52217 1 93 . 1 . 1 8 8 THR HG21 H 1 1.112601913 0.0007285432178 . . . . . . . 93 THR HG2# . 52217 1 94 . 1 . 1 8 8 THR HG22 H 1 1.112601913 0.0007285432178 . . . . . . . 93 THR HG2# . 52217 1 95 . 1 . 1 8 8 THR HG23 H 1 1.112601913 0.0007285432178 . . . . . . . 93 THR HG2# . 52217 1 96 . 1 . 1 8 8 THR C C 13 176.6129817 . . . . . . . . 93 THR C . 52217 1 97 . 1 . 1 8 8 THR CA C 13 61.67703623 0.03649013253 . . . . . . . 93 THR CA . 52217 1 98 . 1 . 1 8 8 THR CB C 13 69.94214213 0.02318117575 . . . . . . . 93 THR CB . 52217 1 99 . 1 . 1 8 8 THR CG2 C 13 21.46416539 0.01472994327 . . . . . . . 93 THR CG2 . 52217 1 100 . 1 . 1 8 8 THR N N 15 118.3211247 0.005863144557 . . . . . . . 93 THR N . 52217 1 101 . 1 . 1 9 9 THR H H 1 8.19798408 0.003881200001 . . . . . . . 94 THR H . 52217 1 102 . 1 . 1 9 9 THR HA H 1 4.276700906 0.006897715612 . . . . . . . 94 THR HA . 52217 1 103 . 1 . 1 9 9 THR HB H 1 4.118155391 0.001710944482 . . . . . . . 94 THR HB . 52217 1 104 . 1 . 1 9 9 THR HG21 H 1 1.109988828 0.0008291895457 . . . . . . . 94 THR HG2# . 52217 1 105 . 1 . 1 9 9 THR HG22 H 1 1.109988828 0.0008291895457 . . . . . . . 94 THR HG2# . 52217 1 106 . 1 . 1 9 9 THR HG23 H 1 1.109988828 0.0008291895457 . . . . . . . 94 THR HG2# . 52217 1 107 . 1 . 1 9 9 THR C C 13 174.4755437 0.03647897717 . . . . . . . 94 THR C . 52217 1 108 . 1 . 1 9 9 THR CA C 13 61.75543216 0.03221590795 . . . . . . . 94 THR CA . 52217 1 109 . 1 . 1 9 9 THR CB C 13 69.93947637 0.01845361512 . . . . . . . 94 THR CB . 52217 1 110 . 1 . 1 9 9 THR CG2 C 13 21.59222573 0.0125572213 . . . . . . . 94 THR CG2 . 52217 1 111 . 1 . 1 9 9 THR N N 15 117.2142196 0.002129283748 . . . . . . . 94 THR N . 52217 1 112 . 1 . 1 10 10 LYS H H 1 8.211189164 0.001239018541 . . . . . . . 95 LYS H . 52217 1 113 . 1 . 1 10 10 LYS HA H 1 4.274143929 0.001508896698 . . . . . . . 95 LYS HA . 52217 1 114 . 1 . 1 10 10 LYS HB2 H 1 1.662169607 0.0002875913124 . . . . . . . 95 LYS HB2 . 52217 1 115 . 1 . 1 10 10 LYS HB3 H 1 1.746360508 0.0005511120952 . . . . . . . 95 LYS HB3 . 52217 1 116 . 1 . 1 10 10 LYS HG2 H 1 1.311405225 0.0002124988816 . . . . . . . 95 LYS HG2 . 52217 1 117 . 1 . 1 10 10 LYS HG3 H 1 1.355461149 0.008181200245 . . . . . . . 95 LYS HG3 . 52217 1 118 . 1 . 1 10 10 LYS HD2 H 1 1.652917512 0 . . . . . . . 95 LYS HD1 . 52217 1 119 . 1 . 1 10 10 LYS HD3 H 1 1.614188555 0.03273730796 . . . . . . . 95 LYS HD2 . 52217 1 120 . 1 . 1 10 10 LYS HE2 H 1 2.880119151 0 . . . . . . . 95 LYS HE# . 52217 1 121 . 1 . 1 10 10 LYS HE3 H 1 2.880119151 0 . . . . . . . 95 LYS HE# . 52217 1 122 . 1 . 1 10 10 LYS C C 13 174.5510449 . . . . . . . . 95 LYS C . 52217 1 123 . 1 . 1 10 10 LYS CA C 13 55.10351973 0.01058475019 . . . . . . . 95 LYS CA . 52217 1 124 . 1 . 1 10 10 LYS CB C 13 33.19382875 0.006362137308 . . . . . . . 95 LYS CB . 52217 1 125 . 1 . 1 10 10 LYS CG C 13 24.77603833 0.02230465005 . . . . . . . 95 LYS CG . 52217 1 126 . 1 . 1 10 10 LYS CD C 13 30.8626261 0.01112421665 . . . . . . . 95 LYS CD . 52217 1 127 . 1 . 1 10 10 LYS N N 15 122.656666 0.007669988166 . . . . . . . 95 LYS N . 52217 1 128 . 1 . 1 11 11 SER H H 1 8.263499845 0.00341807715 . . . . . . . 96 SER H . 52217 1 129 . 1 . 1 11 11 SER HA H 1 4.330739706 0.01001466756 . . . . . . . 96 SER HA . 52217 1 130 . 1 . 1 11 11 SER HB2 H 1 3.766981789 0.004489761382 . . . . . . . 96 SER HB# . 52217 1 131 . 1 . 1 11 11 SER HB3 H 1 3.766981789 0.004489761382 . . . . . . . 96 SER HB# . 52217 1 132 . 1 . 1 11 11 SER C C 13 174.2646187 0.004481409274 . . . . . . . 96 SER C . 52217 1 133 . 1 . 1 11 11 SER CA C 13 58.32812277 0.0461128195 . . . . . . . 96 SER CA . 52217 1 134 . 1 . 1 11 11 SER CB C 13 63.75692197 0.01683217509 . . . . . . . 96 SER CB . 52217 1 135 . 1 . 1 11 11 SER N N 15 117.1807749 0.003972692885 . . . . . . . 96 SER N . 52217 1 136 . 1 . 1 12 12 GLN H H 1 8.342600465 0.002400669666 . . . . . . . 97 GLN H . 52217 1 137 . 1 . 1 12 12 GLN HA H 1 4.2592126 0.001314789004 . . . . . . . 97 GLN HA . 52217 1 138 . 1 . 1 12 12 GLN HB2 H 1 1.996588743 0.001657066874 . . . . . . . 97 GLN HB2 . 52217 1 139 . 1 . 1 12 12 GLN HB3 H 1 1.851519409 0.001106587404 . . . . . . . 97 GLN HB3 . 52217 1 140 . 1 . 1 12 12 GLN HG2 H 1 2.25340213 0.001695705138 . . . . . . . 97 GLN HG# . 52217 1 141 . 1 . 1 12 12 GLN HG3 H 1 2.25340213 0.001695705138 . . . . . . . 97 GLN HG# . 52217 1 142 . 1 . 1 12 12 GLN C C 13 175.3294434 0.04175720185 . . . . . . . 97 GLN C . 52217 1 143 . 1 . 1 12 12 GLN CA C 13 55.56599377 0.0312865038 . . . . . . . 97 GLN CA . 52217 1 144 . 1 . 1 12 12 GLN CB C 13 29.55619247 0.03130887806 . . . . . . . 97 GLN CB . 52217 1 145 . 1 . 1 12 12 GLN CG C 13 33.70770462 0.03759047354 . . . . . . . 97 GLN CG . 52217 1 146 . 1 . 1 12 12 GLN CD C 13 180.3570384 0.03703932401 . . . . . . . 97 GLN CD . 52217 1 147 . 1 . 1 12 12 GLN N N 15 122.6703356 0.008432159645 . . . . . . . 97 GLN N . 52217 1 148 . 1 . 1 13 13 ARG H H 1 8.230612996 0.001018873757 . . . . . . . 98 ARG H . 52217 1 149 . 1 . 1 13 13 ARG HA H 1 4.178010896 0.004369052184 . . . . . . . 98 ARG HA . 52217 1 150 . 1 . 1 13 13 ARG HB2 H 1 1.658141331 0.0009370083368 . . . . . . . 98 ARG HB2 . 52217 1 151 . 1 . 1 13 13 ARG HB3 H 1 1.616073303 0.0002413540421 . . . . . . . 98 ARG HB3 . 52217 1 152 . 1 . 1 13 13 ARG HG2 H 1 1.516258351 0.001825687907 . . . . . . . 98 ARG HG2 . 52217 1 153 . 1 . 1 13 13 ARG HG3 H 1 1.454433544 0.006458131522 . . . . . . . 98 ARG HG3 . 52217 1 154 . 1 . 1 13 13 ARG HD2 H 1 3.072062456 0.006652663445 . . . . . . . 98 ARG HD2 . 52217 1 155 . 1 . 1 13 13 ARG HE H 1 7.078961142 0.0005015806753 . . . . . . . 98 ARG HE . 52217 1 156 . 1 . 1 13 13 ARG C C 13 176.5690539 0.005351698737 . . . . . . . 98 ARG C . 52217 1 157 . 1 . 1 13 13 ARG CA C 13 55.76726778 0 . . . . . . . 98 ARG CA . 52217 1 158 . 1 . 1 13 13 ARG CB C 13 30.87186595 0.01634311428 . . . . . . . 98 ARG CB . 52217 1 159 . 1 . 1 13 13 ARG CG C 13 26.93348632 0.06104545241 . . . . . . . 98 ARG CG . 52217 1 160 . 1 . 1 13 13 ARG CD C 13 43.29618281 0.03402592663 . . . . . . . 98 ARG CD . 52217 1 161 . 1 . 1 13 13 ARG N N 15 122.1138811 0.004453744418 . . . . . . . 98 ARG N . 52217 1 162 . 1 . 1 14 14 HIS H H 1 8.223443709 0.002310697534 . . . . . . . 99 HIS H . 52217 1 163 . 1 . 1 14 14 HIS HA H 1 4.621940771 0.008303280044 . . . . . . . 99 HIS HA . 52217 1 164 . 1 . 1 14 14 HIS HB2 H 1 3.197446317 0.001749146753 . . . . . . . 99 HIS HB2 . 52217 1 165 . 1 . 1 14 14 HIS HB3 H 1 3.084690172 0.003589074559 . . . . . . . 99 HIS HB3 . 52217 1 166 . 1 . 1 14 14 HIS HD1 H 1 7.180432082 0.0005969528697 . . . . . . . 99 HIS HD1 . 52217 1 167 . 1 . 1 14 14 HIS HE2 H 1 8.51310708 0.001569187791 . . . . . . . 99 HIS HE2 . 52217 1 168 . 1 . 1 14 14 HIS C C 13 174.0641759 0.01561520896 . . . . . . . 99 HIS C . 52217 1 169 . 1 . 1 14 14 HIS CA C 13 54.86246991 0.05870542258 . . . . . . . 99 HIS CA . 52217 1 170 . 1 . 1 14 14 HIS CB C 13 28.60414764 0.0280135563 . . . . . . . 99 HIS CB . 52217 1 171 . 1 . 1 14 14 HIS CG C 13 131.2063805 0.02447106457 . . . . . . . 99 HIS CG . 52217 1 172 . 1 . 1 14 14 HIS CD2 C 13 119.8165561 0.05079923431 . . . . . . . 99 HIS CD2 . 52217 1 173 . 1 . 1 14 14 HIS CE1 C 13 136.3687887 . . . . . . . . 99 HIS CE1 . 52217 1 174 . 1 . 1 14 14 HIS N N 15 115.9825686 0.001426740763 . . . . . . . 99 HIS N . 52217 1 175 . 1 . 1 15 15 LEU H H 1 8.372949959 0.0018724137 . . . . . . . 100 LEU H . 52217 1 176 . 1 . 1 15 15 LEU HA H 1 4.303096235 0.005127256397 . . . . . . . 100 LEU HA . 52217 1 177 . 1 . 1 15 15 LEU HB2 H 1 1.47321542 0.001291906561 . . . . . . . 100 LEU HB# . 52217 1 178 . 1 . 1 15 15 LEU HB3 H 1 1.47321542 0.001291906561 . . . . . . . 100 LEU HB# . 52217 1 179 . 1 . 1 15 15 LEU HG H 1 1.534647713 0.0008314392695 . . . . . . . 100 LEU HG . 52217 1 180 . 1 . 1 15 15 LEU HD11 H 1 0.8044347019 0.00009085 . . . . . . . 100 LEU HD1# . 52217 1 181 . 1 . 1 15 15 LEU HD12 H 1 0.8044347019 0.00009085 . . . . . . . 100 LEU HD1# . 52217 1 182 . 1 . 1 15 15 LEU HD13 H 1 0.8044347019 0.00009085 . . . . . . . 100 LEU HD1# . 52217 1 183 . 1 . 1 15 15 LEU HD21 H 1 0.7465848756 0.0009890906007 . . . . . . . 100 LEU HD2# . 52217 1 184 . 1 . 1 15 15 LEU HD22 H 1 0.7465848756 0.0009890906007 . . . . . . . 100 LEU HD2# . 52217 1 185 . 1 . 1 15 15 LEU HD23 H 1 0.7465848756 0.0009890906007 . . . . . . . 100 LEU HD2# . 52217 1 186 . 1 . 1 15 15 LEU C C 13 177.5635863 0.01788543381 . . . . . . . 100 LEU C . 52217 1 187 . 1 . 1 15 15 LEU CA C 13 55.13198701 0.008817698077 . . . . . . . 100 LEU CA . 52217 1 188 . 1 . 1 15 15 LEU CB C 13 42.45857065 0.06520972136 . . . . . . . 100 LEU CB . 52217 1 189 . 1 . 1 15 15 LEU CG C 13 27.11618068 0.009238072797 . . . . . . . 100 LEU CG . 52217 1 190 . 1 . 1 15 15 LEU CD1 C 13 24.85019859 0.003632015626 . . . . . . . 100 LEU CD1 . 52217 1 191 . 1 . 1 15 15 LEU CD2 C 13 23.26056245 0.003225364905 . . . . . . . 100 LEU CD2 . 52217 1 192 . 1 . 1 15 15 LEU N N 15 124.8205698 0.004924446357 . . . . . . . 100 LEU N . 52217 1 193 . 1 . 1 16 16 GLY H H 1 8.404321582 0.001907401792 . . . . . . . 101 GLY H . 52217 1 194 . 1 . 1 16 16 GLY HA2 H 1 3.889613557 0.0053611764 . . . . . . . 101 GLY HA# . 52217 1 195 . 1 . 1 16 16 GLY HA3 H 1 3.889613557 0.0053611764 . . . . . . . 101 GLY HA# . 52217 1 196 . 1 . 1 16 16 GLY C C 13 174.5278724 0.00604102028 . . . . . . . 101 GLY C . 52217 1 197 . 1 . 1 16 16 GLY CA C 13 45.16201743 0.02032895776 . . . . . . . 101 GLY CA . 52217 1 198 . 1 . 1 16 16 GLY N N 15 110.0915214 0.00168371788 . . . . . . . 101 GLY N . 52217 1 199 . 1 . 1 17 17 GLY H H 1 8.24324955 0.001008434862 . . . . . . . 102 GLY H . 52217 1 200 . 1 . 1 17 17 GLY HA2 H 1 3.931906297 0.004995733185 . . . . . . . 102 GLY HA# . 52217 1 201 . 1 . 1 17 17 GLY HA3 H 1 3.931906297 0.004995733185 . . . . . . . 102 GLY HA# . 52217 1 202 . 1 . 1 17 17 GLY C C 13 174.3876773 0.03415426055 . . . . . . . 102 GLY C . 52217 1 203 . 1 . 1 17 17 GLY CA C 13 45.1960453 0.01364168213 . . . . . . . 102 GLY CA . 52217 1 204 . 1 . 1 17 17 GLY N N 15 108.764444 0.005636227797 . . . . . . . 102 GLY N . 52217 1 205 . 1 . 1 18 18 SER H H 1 8.258889438 0.002176351743 . . . . . . . 103 SER H . 52217 1 206 . 1 . 1 18 18 SER HA H 1 4.35577995 0.00602420461 . . . . . . . 103 SER HA . 52217 1 207 . 1 . 1 18 18 SER HB2 H 1 3.806849807 0.007455550854 . . . . . . . 103 SER HB# . 52217 1 208 . 1 . 1 18 18 SER HB3 H 1 3.806849807 0.007455550854 . . . . . . . 103 SER HB# . 52217 1 209 . 1 . 1 18 18 SER C C 13 174.7238973 0.01262240929 . . . . . . . 103 SER C . 52217 1 210 . 1 . 1 18 18 SER CA C 13 58.45836708 0.0291546151 . . . . . . . 103 SER CA . 52217 1 211 . 1 . 1 18 18 SER CB C 13 63.75382564 0.02082328059 . . . . . . . 103 SER CB . 52217 1 212 . 1 . 1 18 18 SER N N 15 115.7957712 0.0009675231572 . . . . . . . 103 SER N . 52217 1 213 . 1 . 1 19 19 GLN H H 1 8.391546576 0.001564189492 . . . . . . . 104 GLN H . 52217 1 214 . 1 . 1 19 19 GLN HA H 1 4.230766946 0.002043381556 . . . . . . . 104 GLN HA . 52217 1 215 . 1 . 1 19 19 GLN HB2 H 1 2.022361727 0.001029526715 . . . . . . . 104 GLN HB2 . 52217 1 216 . 1 . 1 19 19 GLN HB3 H 1 1.886146334 0.001040541543 . . . . . . . 104 GLN HB3 . 52217 1 217 . 1 . 1 19 19 GLN HG2 H 1 2.253026639 0.001514955331 . . . . . . . 104 GLN HG# . 52217 1 218 . 1 . 1 19 19 GLN HG3 H 1 2.253026639 0.001514955331 . . . . . . . 104 GLN HG# . 52217 1 219 . 1 . 1 19 19 GLN HE21 H 1 7.436231365 . . . . . . . . 104 GLN HE21 . 52217 1 220 . 1 . 1 19 19 GLN HE22 H 1 6.759936383 . . . . . . . . 104 GLN HE22 . 52217 1 221 . 1 . 1 19 19 GLN C C 13 175.558773 0.01193636376 . . . . . . . 104 GLN C . 52217 1 222 . 1 . 1 19 19 GLN CA C 13 55.95748602 0.02060252654 . . . . . . . 104 GLN CA . 52217 1 223 . 1 . 1 19 19 GLN CB C 13 29.28181461 0.02766003685 . . . . . . . 104 GLN CB . 52217 1 224 . 1 . 1 19 19 GLN CG C 13 33.81618987 0.02195121159 . . . . . . . 104 GLN CG . 52217 1 225 . 1 . 1 19 19 GLN CD C 13 180.4269897 0.04365723536 . . . . . . . 104 GLN CD . 52217 1 226 . 1 . 1 19 19 GLN N N 15 121.8794031 0.003911857427 . . . . . . . 104 GLN N . 52217 1 227 . 1 . 1 20 20 GLN H H 1 8.249741509 0.002118709691 . . . . . . . 105 GLN H . 52217 1 228 . 1 . 1 20 20 GLN HA H 1 4.223186066 0.001628049347 . . . . . . . 105 GLN HA . 52217 1 229 . 1 . 1 20 20 GLN HB2 H 1 1.964140904 0.002367677472 . . . . . . . 105 GLN HB2 . 52217 1 230 . 1 . 1 20 20 GLN HB3 H 1 1.862302945 0.0004784884889 . . . . . . . 105 GLN HB3 . 52217 1 231 . 1 . 1 20 20 GLN HG2 H 1 2.234933728 0.0007353441827 . . . . . . . 105 GLN HG# . 52217 1 232 . 1 . 1 20 20 GLN HG3 H 1 2.234933728 0.0007353441827 . . . . . . . 105 GLN HG# . 52217 1 233 . 1 . 1 20 20 GLN C C 13 175.3493512 0.01528706232 . . . . . . . 105 GLN C . 52217 1 234 . 1 . 1 20 20 GLN CA C 13 55.80523157 0.01905725172 . . . . . . . 105 GLN CA . 52217 1 235 . 1 . 1 20 20 GLN CB C 13 29.50039153 0.01601207224 . . . . . . . 105 GLN CB . 52217 1 236 . 1 . 1 20 20 GLN CG C 13 33.76534992 0.01797920985 . . . . . . . 105 GLN CG . 52217 1 237 . 1 . 1 20 20 GLN CD C 13 180.3739878 0.01174914914 . . . . . . . 105 GLN CD . 52217 1 238 . 1 . 1 20 20 GLN N N 15 121.4443675 0.004725802185 . . . . . . . 105 GLN N . 52217 1 239 . 1 . 1 21 21 LEU H H 1 8.208256692 0.0020370092 . . . . . . . 106 LEU H . 52217 1 240 . 1 . 1 21 21 LEU HA H 1 4.30326713 0.006041612255 . . . . . . . 106 LEU HA . 52217 1 241 . 1 . 1 21 21 LEU HB2 H 1 1.511629144 0.000096687 . . . . . . . 106 LEU HB# . 52217 1 242 . 1 . 1 21 21 LEU HB3 H 1 1.511629144 0.000096687 . . . . . . . 106 LEU HB# . 52217 1 243 . 1 . 1 21 21 LEU HG H 1 1.530849372 0.0004118894616 . . . . . . . 106 LEU HG . 52217 1 244 . 1 . 1 21 21 LEU HD11 H 1 0.8152536501 0.0003323253258 . . . . . . . 106 LEU HD1# . 52217 1 245 . 1 . 1 21 21 LEU HD12 H 1 0.8152536501 0.0003323253258 . . . . . . . 106 LEU HD1# . 52217 1 246 . 1 . 1 21 21 LEU HD13 H 1 0.8152536501 0.0003323253258 . . . . . . . 106 LEU HD1# . 52217 1 247 . 1 . 1 21 21 LEU HD21 H 1 0.7548212693 0.003633308953 . . . . . . . 106 LEU HD2# . 52217 1 248 . 1 . 1 21 21 LEU HD22 H 1 0.7548212693 0.003633308953 . . . . . . . 106 LEU HD2# . 52217 1 249 . 1 . 1 21 21 LEU HD23 H 1 0.7548212693 0.003633308953 . . . . . . . 106 LEU HD2# . 52217 1 250 . 1 . 1 21 21 LEU C C 13 176.3613451 0.02062179351 . . . . . . . 106 LEU C . 52217 1 251 . 1 . 1 21 21 LEU CA C 13 56.37716317 0.007229279924 . . . . . . . 106 LEU CA . 52217 1 252 . 1 . 1 21 21 LEU CB C 13 42.16463214 0.03608087885 . . . . . . . 106 LEU CB . 52217 1 253 . 1 . 1 21 21 LEU CG C 13 26.82041539 0.006181559115 . . . . . . . 106 LEU CG . 52217 1 254 . 1 . 1 21 21 LEU CD1 C 13 25.03514532 0.01399503212 . . . . . . . 106 LEU CD1 . 52217 1 255 . 1 . 1 21 21 LEU CD2 C 13 23.45836408 0.001892767335 . . . . . . . 106 LEU CD2 . 52217 1 256 . 1 . 1 21 21 LEU N N 15 124.2804709 0.009498083721 . . . . . . . 106 LEU N . 52217 1 257 . 1 . 1 22 22 LEU H H 1 7.906146075 0.002051965804 . . . . . . . 107 LEU H . 52217 1 258 . 1 . 1 22 22 LEU HA H 1 4.185937238 0.001756789544 . . . . . . . 107 LEU HA . 52217 1 259 . 1 . 1 22 22 LEU HB2 H 1 1.500267435 0.000079 . . . . . . . 107 LEU HB# . 52217 1 260 . 1 . 1 22 22 LEU HB3 H 1 1.500267435 0.000079 . . . . . . . 107 LEU HB# . 52217 1 261 . 1 . 1 22 22 LEU HG H 1 1.504948154 0.0001907526414 . . . . . . . 107 LEU HG . 52217 1 262 . 1 . 1 22 22 LEU HD11 H 1 0.7997543334 0.002792460018 . . . . . . . 107 LEU HD1# . 52217 1 263 . 1 . 1 22 22 LEU HD12 H 1 0.7997543334 0.002792460018 . . . . . . . 107 LEU HD1# . 52217 1 264 . 1 . 1 22 22 LEU HD13 H 1 0.7997543334 0.002792460018 . . . . . . . 107 LEU HD1# . 52217 1 265 . 1 . 1 22 22 LEU HD21 H 1 0.7462974649 0.0001338926213 . . . . . . . 107 LEU HD2# . 52217 1 266 . 1 . 1 22 22 LEU HD22 H 1 0.7462974649 0.0001338926213 . . . . . . . 107 LEU HD2# . 52217 1 267 . 1 . 1 22 22 LEU HD23 H 1 0.7462974649 0.0001338926213 . . . . . . . 107 LEU HD2# . 52217 1 268 . 1 . 1 22 22 LEU C C 13 180.9698033 0.003798342934 . . . . . . . 107 LEU C . 52217 1 269 . 1 . 1 22 22 LEU CA C 13 55.49620935 0.05295875842 . . . . . . . 107 LEU CA . 52217 1 270 . 1 . 1 22 22 LEU CB C 13 42.87459701 0.07610366016 . . . . . . . 107 LEU CB . 52217 1 271 . 1 . 1 22 22 LEU CG C 13 27.08618683 0.005566559202 . . . . . . . 107 LEU CG . 52217 1 272 . 1 . 1 22 22 LEU CD1 C 13 25.08655947 0.003570511985 . . . . . . . 107 LEU CD1 . 52217 1 273 . 1 . 1 22 22 LEU CD2 C 13 23.55488205 0.005690458512 . . . . . . . 107 LEU CD2 . 52217 1 274 . 1 . 1 22 22 LEU N N 15 126.8871552 0.01190040515 . . . . . . . 107 LEU N . 52217 1 stop_ save_