################################### # 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 53318 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ScTom20(37-183) assign.' _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 '3D HNCA (BEST TROSY)' . . . 53318 1 2 '3D HNCO (BEST TROSY)' . . . 53318 1 3 '3D HNCOCA (BEST TROSY)' . . . 53318 1 4 '3D HNCACB (BEST TROSY)' . . . 53318 1 5 '3D HNCOCACB (BEST TROSY)' . . . 53318 1 6 '3D HNCACO (BEST TROSY)' . . . 53318 1 7 '2D HN BEST TROSY' . . . 53318 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 . . 53318 1 2 $software_2 . . 53318 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 5 5 GLN H H 1 8.337961578 0.003433930659 . . . . . . . 38 GLN H . 53318 1 2 . 1 . 1 5 5 GLN C C 13 176.1026467 0 . . . . . . . 38 GLN C . 53318 1 3 . 1 . 1 5 5 GLN CA C 13 55.62260864 0 . . . . . . . 38 GLN CA . 53318 1 4 . 1 . 1 5 5 GLN CB C 13 28.52028029 0 . . . . . . . 38 GLN CB . 53318 1 5 . 1 . 1 5 5 GLN N N 15 120.2764345 0.0615780235 . . . . . . . 38 GLN N . 53318 1 6 . 1 . 1 6 6 PHE H H 1 8.069582142 0.007432558217 . . . . . . . 39 PHE H . 53318 1 7 . 1 . 1 6 6 PHE C C 13 178.1596932 0 . . . . . . . 39 PHE C . 53318 1 8 . 1 . 1 6 6 PHE CA C 13 58.68529236 0 . . . . . . . 39 PHE CA . 53318 1 9 . 1 . 1 6 6 PHE CB C 13 38.9181957 0 . . . . . . . 39 PHE CB . 53318 1 10 . 1 . 1 6 6 PHE N N 15 121.8623112 0.07899970518 . . . . . . . 39 PHE N . 53318 1 11 . 1 . 1 27 27 HIS H H 1 8.456212333 0.003009913468 . . . . . . . 60 HIS H . 53318 1 12 . 1 . 1 27 27 HIS C C 13 175.803673 0 . . . . . . . 60 HIS C . 53318 1 13 . 1 . 1 27 27 HIS CA C 13 55.76261233 0 . . . . . . . 60 HIS CA . 53318 1 14 . 1 . 1 27 27 HIS N N 15 120.9295381 0.01236819703 . . . . . . . 60 HIS N . 53318 1 15 . 1 . 1 28 28 ALA H H 1 8.063624839 0.003359210989 . . . . . . . 61 ALA H . 53318 1 16 . 1 . 1 28 28 ALA C C 13 178.1204916 0 . . . . . . . 61 ALA C . 53318 1 17 . 1 . 1 28 28 ALA CA C 13 52.207216 0 . . . . . . . 61 ALA CA . 53318 1 18 . 1 . 1 28 28 ALA CB C 13 18.14452537 0 . . . . . . . 61 ALA CB . 53318 1 19 . 1 . 1 28 28 ALA N N 15 124.8155336 0.02164033008 . . . . . . . 61 ALA N . 53318 1 20 . 1 . 1 29 29 LYS H H 1 8.234047499 0.00385575267 . . . . . . . 62 LYS H . 53318 1 21 . 1 . 1 29 29 LYS C C 13 176.0755444 0 . . . . . . . 62 LYS C . 53318 1 22 . 1 . 1 29 29 LYS CA C 13 59.69126248 0 . . . . . . . 62 LYS CA . 53318 1 23 . 1 . 1 29 29 LYS CB C 13 31.71616004 0 . . . . . . . 62 LYS CB . 53318 1 24 . 1 . 1 29 29 LYS N N 15 121.0745306 0.03058665388 . . . . . . . 62 LYS N . 53318 1 25 . 1 . 1 36 36 VAL H H 1 8.347868359 0.005050660397 . . . . . . . 69 VAL H . 53318 1 26 . 1 . 1 36 36 VAL C C 13 176.7560347 0 . . . . . . . 69 VAL C . 53318 1 27 . 1 . 1 36 36 VAL CA C 13 66.31737865 0.03439192825 . . . . . . . 69 VAL CA . 53318 1 28 . 1 . 1 36 36 VAL CB C 13 30.68239696 0 . . . . . . . 69 VAL CB . 53318 1 29 . 1 . 1 36 36 VAL N N 15 119.5834365 0.03379714842 . . . . . . . 69 VAL N . 53318 1 30 . 1 . 1 37 37 THR H H 1 8.146784427 0.003489958446 . . . . . . . 70 THR H . 53318 1 31 . 1 . 1 37 37 THR CA C 13 67.18222442 0 . . . . . . . 70 THR CA . 53318 1 32 . 1 . 1 37 37 THR CB C 13 68.05154385 0 . . . . . . . 70 THR CB . 53318 1 33 . 1 . 1 37 37 THR N N 15 117.3482085 0.04483058996 . . . . . . . 70 THR N . 53318 1 34 . 1 . 1 38 38 GLU H H 1 8.025920008 0.005531653777 . . . . . . . 71 GLU H . 53318 1 35 . 1 . 1 38 38 GLU C C 13 175.7200712 0 . . . . . . . 71 GLU C . 53318 1 36 . 1 . 1 38 38 GLU CA C 13 58.8330368 0 . . . . . . . 71 GLU CA . 53318 1 37 . 1 . 1 38 38 GLU N N 15 122.296258 0.1151440427 . . . . . . . 71 GLU N . 53318 1 38 . 1 . 1 44 44 LEU H H 1 8.227887793 0.001299672871 . . . . . . . 77 LEU H . 53318 1 39 . 1 . 1 44 44 LEU C C 13 176.7062287 0 . . . . . . . 77 LEU C . 53318 1 40 . 1 . 1 44 44 LEU CA C 13 56.40770561 0 . . . . . . . 77 LEU CA . 53318 1 41 . 1 . 1 44 44 LEU N N 15 122.047418 0.01255015124 . . . . . . . 77 LEU N . 53318 1 42 . 1 . 1 45 45 ALA H H 1 8.025829437 0.004822609434 . . . . . . . 78 ALA H . 53318 1 43 . 1 . 1 45 45 ALA C C 13 178.8327723 0 . . . . . . . 78 ALA C . 53318 1 44 . 1 . 1 45 45 ALA CA C 13 53.06267548 0.004288961911 . . . . . . . 78 ALA CA . 53318 1 45 . 1 . 1 45 45 ALA CB C 13 17.98624337 0 . . . . . . . 78 ALA CB . 53318 1 46 . 1 . 1 45 45 ALA N N 15 123.9071558 0.03448960785 . . . . . . . 78 ALA N . 53318 1 47 . 1 . 1 46 46 LYS H H 1 7.347324666 0.006065211308 . . . . . . . 79 LYS H . 53318 1 48 . 1 . 1 46 46 LYS C C 13 176.1999021 0 . . . . . . . 79 LYS C . 53318 1 49 . 1 . 1 46 46 LYS CA C 13 56.91098557 0 . . . . . . . 79 LYS CA . 53318 1 50 . 1 . 1 46 46 LYS CB C 13 31.84450128 0 . . . . . . . 79 LYS CB . 53318 1 51 . 1 . 1 46 46 LYS N N 15 116.6405557 0.03104818378 . . . . . . . 79 LYS N . 53318 1 52 . 1 . 1 47 47 ASP H H 1 7.471527102 0.003438306986 . . . . . . . 80 ASP H . 53318 1 53 . 1 . 1 47 47 ASP C C 13 171.8767467 0 . . . . . . . 80 ASP C . 53318 1 54 . 1 . 1 47 47 ASP CA C 13 51.38926372 0.04495787981 . . . . . . . 80 ASP CA . 53318 1 55 . 1 . 1 47 47 ASP CB C 13 40.6899877 0 . . . . . . . 80 ASP CB . 53318 1 56 . 1 . 1 47 47 ASP N N 15 118.5626921 0.02186295344 . . . . . . . 80 ASP N . 53318 1 57 . 1 . 1 51 51 SER H H 1 8.280738345 0.002930692955 . . . . . . . 84 SER H . 53318 1 58 . 1 . 1 51 51 SER C C 13 176.1426792 0 . . . . . . . 84 SER C . 53318 1 59 . 1 . 1 51 51 SER CA C 13 58.50681024 0.02994791435 . . . . . . . 84 SER CA . 53318 1 60 . 1 . 1 51 51 SER CB C 13 63.70284479 0 . . . . . . . 84 SER CB . 53318 1 61 . 1 . 1 51 51 SER N N 15 116.1213794 0.04064804233 . . . . . . . 84 SER N . 53318 1 62 . 1 . 1 52 52 ASP H H 1 7.977832877 0.003714547833 . . . . . . . 85 ASP H . 53318 1 63 . 1 . 1 52 52 ASP C C 13 175.6424076 0 . . . . . . . 85 ASP C . 53318 1 64 . 1 . 1 52 52 ASP CA C 13 51.99900256 0.01596440543 . . . . . . . 85 ASP CA . 53318 1 65 . 1 . 1 52 52 ASP CB C 13 41.61326995 0 . . . . . . . 85 ASP CB . 53318 1 66 . 1 . 1 52 52 ASP N N 15 125.0817353 0.02110990596 . . . . . . . 85 ASP N . 53318 1 67 . 1 . 1 54 54 SER H H 1 8.202675155 0.0009318807322 . . . . . . . 87 SER H . 53318 1 68 . 1 . 1 54 54 SER C C 13 173.8816477 0 . . . . . . . 87 SER C . 53318 1 69 . 1 . 1 54 54 SER CA C 13 57.73059055 0.0841277599 . . . . . . . 87 SER CA . 53318 1 70 . 1 . 1 54 54 SER CB C 13 63.61621403 0 . . . . . . . 87 SER CB . 53318 1 71 . 1 . 1 54 54 SER N N 15 116.693507 0.05465290942 . . . . . . . 87 SER N . 53318 1 72 . 1 . 1 57 57 GLU H H 1 8.840151942 0.004516573066 . . . . . . . 90 GLU H . 53318 1 73 . 1 . 1 57 57 GLU C C 13 177.396982 0 . . . . . . . 90 GLU C . 53318 1 74 . 1 . 1 57 57 GLU CA C 13 59.89169078 0.03760719536 . . . . . . . 90 GLU CA . 53318 1 75 . 1 . 1 57 57 GLU CB C 13 28.98617887 0 . . . . . . . 90 GLU CB . 53318 1 76 . 1 . 1 57 57 GLU N N 15 126.4145812 0.02162894092 . . . . . . . 90 GLU N . 53318 1 77 . 1 . 1 58 58 ALA H H 1 8.884168733 0.003172826934 . . . . . . . 91 ALA H . 53318 1 78 . 1 . 1 58 58 ALA C C 13 180.1544909 0 . . . . . . . 91 ALA C . 53318 1 79 . 1 . 1 58 58 ALA CA C 13 54.32042756 0.02680041627 . . . . . . . 91 ALA CA . 53318 1 80 . 1 . 1 58 58 ALA CB C 13 17.76093662 0 . . . . . . . 91 ALA CB . 53318 1 81 . 1 . 1 58 58 ALA N N 15 119.2028389 0.02971399677 . . . . . . . 91 ALA N . 53318 1 82 . 1 . 1 59 59 THR H H 1 8.090393764 0.002999096694 . . . . . . . 92 THR H . 53318 1 83 . 1 . 1 59 59 THR CA C 13 65.77767908 0 . . . . . . . 92 THR CA . 53318 1 84 . 1 . 1 59 59 THR CB C 13 68.03189175 0 . . . . . . . 92 THR CB . 53318 1 85 . 1 . 1 59 59 THR N N 15 115.0411109 0.02934607228 . . . . . . . 92 THR N . 53318 1 86 . 1 . 1 60 60 PHE H H 1 8.234715397 0.006494338444 . . . . . . . 93 PHE H . 53318 1 87 . 1 . 1 60 60 PHE CA C 13 62.46365118 0 . . . . . . . 93 PHE CA . 53318 1 88 . 1 . 1 60 60 PHE N N 15 124.4255881 0.02736255944 . . . . . . . 93 PHE N . 53318 1 89 . 1 . 1 61 61 THR H H 1 8.23622492 0.005751970014 . . . . . . . 94 THR H . 53318 1 90 . 1 . 1 61 61 THR CA C 13 65.92041777 0 . . . . . . . 94 THR CA . 53318 1 91 . 1 . 1 61 61 THR CB C 13 68.06002484 0 . . . . . . . 94 THR CB . 53318 1 92 . 1 . 1 61 61 THR N N 15 114.2981279 0.03708168562 . . . . . . . 94 THR N . 53318 1 93 . 1 . 1 62 62 THR H H 1 8.117174674 0.002799083693 . . . . . . . 95 THR H . 53318 1 94 . 1 . 1 62 62 THR C C 13 176.7093221 0 . . . . . . . 95 THR C . 53318 1 95 . 1 . 1 62 62 THR CA C 13 65.18548151 0 . . . . . . . 95 THR CA . 53318 1 96 . 1 . 1 62 62 THR CB C 13 68.31341354 0 . . . . . . . 95 THR CB . 53318 1 97 . 1 . 1 62 62 THR N N 15 115.4068259 0.07281754946 . . . . . . . 95 THR N . 53318 1 98 . 1 . 1 63 63 ASN H H 1 7.461731742 0.003852321953 . . . . . . . 96 ASN H . 53318 1 99 . 1 . 1 63 63 ASN C C 13 177.1988183 0 . . . . . . . 96 ASN C . 53318 1 100 . 1 . 1 63 63 ASN CA C 13 57.62375674 0.1066828602 . . . . . . . 96 ASN CA . 53318 1 101 . 1 . 1 63 63 ASN CB C 13 37.92722417 0 . . . . . . . 96 ASN CB . 53318 1 102 . 1 . 1 63 63 ASN N N 15 119.8227251 0.04973299684 . . . . . . . 96 ASN N . 53318 1 103 . 1 . 1 68 68 GLU H H 1 8.30166389 0.003167821612 . . . . . . . 101 GLU H . 53318 1 104 . 1 . 1 68 68 GLU C C 13 179.7071739 0 . . . . . . . 101 GLU C . 53318 1 105 . 1 . 1 68 68 GLU CA C 13 59.67481961 0.01216269103 . . . . . . . 101 GLU CA . 53318 1 106 . 1 . 1 68 68 GLU CB C 13 28.5073869 0 . . . . . . . 101 GLU CB . 53318 1 107 . 1 . 1 68 68 GLU N N 15 123.7072527 0.02387500119 . . . . . . . 101 GLU N . 53318 1 108 . 1 . 1 69 69 ARG H H 1 7.760658488 0.002601140751 . . . . . . . 102 ARG H . 53318 1 109 . 1 . 1 69 69 ARG C C 13 180.1326592 0 . . . . . . . 102 ARG C . 53318 1 110 . 1 . 1 69 69 ARG CA C 13 59.24612836 0.0375670052 . . . . . . . 102 ARG CA . 53318 1 111 . 1 . 1 69 69 ARG CB C 13 29.17913317 0 . . . . . . . 102 ARG CB . 53318 1 112 . 1 . 1 69 69 ARG N N 15 120.39791 0.0196303662 . . . . . . . 102 ARG N . 53318 1 113 . 1 . 1 70 70 LEU H H 1 8.158843583 0.003713646363 . . . . . . . 103 LEU H . 53318 1 114 . 1 . 1 70 70 LEU C C 13 179.2038754 0 . . . . . . . 103 LEU C . 53318 1 115 . 1 . 1 70 70 LEU CA C 13 56.90109221 0.01547327534 . . . . . . . 103 LEU CA . 53318 1 116 . 1 . 1 70 70 LEU CB C 13 41.68320273 0 . . . . . . . 103 LEU CB . 53318 1 117 . 1 . 1 70 70 LEU N N 15 119.6943449 0.04864667213 . . . . . . . 103 LEU N . 53318 1 118 . 1 . 1 71 71 SER H H 1 8.004581964 0.003104241758 . . . . . . . 104 SER H . 53318 1 119 . 1 . 1 71 71 SER C C 13 173.6668766 0 . . . . . . . 104 SER C . 53318 1 120 . 1 . 1 71 71 SER CA C 13 61.17961021 0 . . . . . . . 104 SER CA . 53318 1 121 . 1 . 1 71 71 SER CB C 13 63.03620433 0 . . . . . . . 104 SER CB . 53318 1 122 . 1 . 1 71 71 SER N N 15 114.8000033 0.03711555006 . . . . . . . 104 SER N . 53318 1 123 . 1 . 1 72 72 MET H H 1 6.936294988 0.00289664815 . . . . . . . 105 MET H . 53318 1 124 . 1 . 1 72 72 MET C C 13 175.9368519 0 . . . . . . . 105 MET C . 53318 1 125 . 1 . 1 72 72 MET CA C 13 54.41875922 0.01107083922 . . . . . . . 105 MET CA . 53318 1 126 . 1 . 1 72 72 MET CB C 13 31.75203949 0 . . . . . . . 105 MET CB . 53318 1 127 . 1 . 1 72 72 MET N N 15 116.8735531 0.02871795661 . . . . . . . 105 MET N . 53318 1 128 . 1 . 1 73 73 GLN H H 1 7.363843414 0.003191584424 . . . . . . . 106 GLN H . 53318 1 129 . 1 . 1 73 73 GLN C C 13 174.918682 0 . . . . . . . 106 GLN C . 53318 1 130 . 1 . 1 73 73 GLN CA C 13 53.99560191 0.03206193113 . . . . . . . 106 GLN CA . 53318 1 131 . 1 . 1 73 73 GLN CB C 13 28.63167939 0 . . . . . . . 106 GLN CB . 53318 1 132 . 1 . 1 73 73 GLN N N 15 119.9867342 0.02292707644 . . . . . . . 106 GLN N . 53318 1 133 . 1 . 1 74 74 GLN H H 1 8.595681216 0.003604410096 . . . . . . . 107 GLN H . 53318 1 134 . 1 . 1 74 74 GLN C C 13 177.4208664 0 . . . . . . . 107 GLN C . 53318 1 135 . 1 . 1 74 74 GLN CA C 13 56.87913514 0.005254569371 . . . . . . . 107 GLN CA . 53318 1 136 . 1 . 1 74 74 GLN CB C 13 27.56324732 0 . . . . . . . 107 GLN CB . 53318 1 137 . 1 . 1 74 74 GLN N N 15 125.9279576 0.0209244222 . . . . . . . 107 GLN N . 53318 1 138 . 1 . 1 75 75 GLY H H 1 9.295327678 0.00371676357 . . . . . . . 108 GLY H . 53318 1 139 . 1 . 1 75 75 GLY C C 13 175.7132966 0 . . . . . . . 108 GLY C . 53318 1 140 . 1 . 1 75 75 GLY CA C 13 45.45793328 0.00746055858 . . . . . . . 108 GLY CA . 53318 1 141 . 1 . 1 75 75 GLY N N 15 114.7469114 0.03037472954 . . . . . . . 108 GLY N . 53318 1 142 . 1 . 1 76 76 LYS H H 1 7.21773787 0.002549875528 . . . . . . . 109 LYS H . 53318 1 143 . 1 . 1 76 76 LYS C C 13 176.1258699 0 . . . . . . . 109 LYS C . 53318 1 144 . 1 . 1 76 76 LYS CA C 13 53.30783378 0 . . . . . . . 109 LYS CA . 53318 1 145 . 1 . 1 76 76 LYS N N 15 119.5870265 0.0228096445 . . . . . . . 109 LYS N . 53318 1 146 . 1 . 1 77 77 GLU H H 1 8.998510623 0.003194210006 . . . . . . . 110 GLU H . 53318 1 147 . 1 . 1 77 77 GLU C C 13 178.5038721 0 . . . . . . . 110 GLU C . 53318 1 148 . 1 . 1 77 77 GLU CA C 13 61.56010989 0.009943378827 . . . . . . . 110 GLU CA . 53318 1 149 . 1 . 1 77 77 GLU CB C 13 28.24475651 0 . . . . . . . 110 GLU CB . 53318 1 150 . 1 . 1 77 77 GLU N N 15 120.5678038 0.01855687343 . . . . . . . 110 GLU N . 53318 1 151 . 1 . 1 80 80 ALA H H 1 8.97924478 0.004054341136 . . . . . . . 113 ALA H . 53318 1 152 . 1 . 1 80 80 ALA C C 13 178.6551648 0 . . . . . . . 113 ALA C . 53318 1 153 . 1 . 1 80 80 ALA CA C 13 55.25864309 0.01776000181 . . . . . . . 113 ALA CA . 53318 1 154 . 1 . 1 80 80 ALA CB C 13 17.24579354 0 . . . . . . . 113 ALA CB . 53318 1 155 . 1 . 1 80 80 ALA N N 15 122.6066528 0.01489788205 . . . . . . . 113 ALA N . 53318 1 156 . 1 . 1 81 81 ALA H H 1 8.28492824 0.004535515961 . . . . . . . 114 ALA H . 53318 1 157 . 1 . 1 81 81 ALA C C 13 178.8066334 0 . . . . . . . 114 ALA C . 53318 1 158 . 1 . 1 81 81 ALA CA C 13 53.23153116 0 . . . . . . . 114 ALA CA . 53318 1 159 . 1 . 1 81 81 ALA CB C 13 18.34509663 0 . . . . . . . 114 ALA CB . 53318 1 160 . 1 . 1 81 81 ALA N N 15 118.8994761 0.03204860915 . . . . . . . 114 ALA N . 53318 1 161 . 1 . 1 82 82 SER H H 1 7.981081579 0.00541278509 . . . . . . . 115 SER H . 53318 1 162 . 1 . 1 82 82 SER C C 13 174.9776941 0 . . . . . . . 115 SER C . 53318 1 163 . 1 . 1 82 82 SER CA C 13 59.02265384 0 . . . . . . . 115 SER CA . 53318 1 164 . 1 . 1 82 82 SER CB C 13 63.09148752 0 . . . . . . . 115 SER CB . 53318 1 165 . 1 . 1 82 82 SER N N 15 112.3118543 0.06471223763 . . . . . . . 115 SER N . 53318 1 166 . 1 . 1 98 98 LEU H H 1 7.50808269 0.004380398558 . . . . . . . 131 LEU H . 53318 1 167 . 1 . 1 98 98 LEU C C 13 178.546637 0 . . . . . . . 131 LEU C . 53318 1 168 . 1 . 1 98 98 LEU CA C 13 57.87339958 0.04958665665 . . . . . . . 131 LEU CA . 53318 1 169 . 1 . 1 98 98 LEU CB C 13 41.15287266 0 . . . . . . . 131 LEU CB . 53318 1 170 . 1 . 1 98 98 LEU N N 15 117.076662 0.03585626143 . . . . . . . 131 LEU N . 53318 1 171 . 1 . 1 99 99 GLY H H 1 7.240421813 0.002295573948 . . . . . . . 132 GLY H . 53318 1 172 . 1 . 1 99 99 GLY CA C 13 46.50706592 0.0145664886 . . . . . . . 132 GLY CA . 53318 1 173 . 1 . 1 99 99 GLY N N 15 105.2996086 0.06241822573 . . . . . . . 132 GLY N . 53318 1 174 . 1 . 1 100 100 ILE H H 1 7.215645688 0.003827268665 . . . . . . . 133 ILE H . 53318 1 175 . 1 . 1 100 100 ILE C C 13 180.415877 0 . . . . . . . 133 ILE C . 53318 1 176 . 1 . 1 100 100 ILE CA C 13 64.42330972 0.08341463441 . . . . . . . 133 ILE CA . 53318 1 177 . 1 . 1 100 100 ILE CB C 13 36.78399037 0 . . . . . . . 133 ILE CB . 53318 1 178 . 1 . 1 100 100 ILE N N 15 123.7716081 0.03689770362 . . . . . . . 133 ILE N . 53318 1 179 . 1 . 1 101 101 TYR H H 1 8.984617763 0.004548655998 . . . . . . . 134 TYR H . 53318 1 180 . 1 . 1 101 101 TYR C C 13 177.4937234 0 . . . . . . . 134 TYR C . 53318 1 181 . 1 . 1 101 101 TYR CA C 13 56.29448445 0 . . . . . . . 134 TYR CA . 53318 1 182 . 1 . 1 101 101 TYR N N 15 121.7160997 0.0242097884 . . . . . . . 134 TYR N . 53318 1 183 . 1 . 1 102 102 GLN H H 1 8.186052918 0.004457741038 . . . . . . . 135 GLN H . 53318 1 184 . 1 . 1 102 102 GLN C C 13 177.6457316 0 . . . . . . . 135 GLN C . 53318 1 185 . 1 . 1 102 102 GLN CA C 13 58.49860648 0 . . . . . . . 135 GLN CA . 53318 1 186 . 1 . 1 102 102 GLN CB C 13 26.87245083 0 . . . . . . . 135 GLN CB . 53318 1 187 . 1 . 1 102 102 GLN N N 15 118.9433259 0.02544556821 . . . . . . . 135 GLN N . 53318 1 188 . 1 . 1 103 103 ARG H H 1 6.974269019 0.002940069959 . . . . . . . 136 ARG H . 53318 1 189 . 1 . 1 103 103 ARG C C 13 177.2436449 0 . . . . . . . 136 ARG C . 53318 1 190 . 1 . 1 103 103 ARG CA C 13 56.36667993 0.03565793703 . . . . . . . 136 ARG CA . 53318 1 191 . 1 . 1 103 103 ARG CB C 13 30.19287789 0 . . . . . . . 136 ARG CB . 53318 1 192 . 1 . 1 103 103 ARG N N 15 112.7833256 0.03886350089 . . . . . . . 136 ARG N . 53318 1 193 . 1 . 1 125 125 VAL H H 1 8.132558706 0.001774032855 . . . . . . . 158 VAL H . 53318 1 194 . 1 . 1 125 125 VAL C C 13 176.9870634 1.3056211 . . . . . . . 158 VAL C . 53318 1 195 . 1 . 1 125 125 VAL CA C 13 61.84549324 0 . . . . . . . 158 VAL CA . 53318 1 196 . 1 . 1 125 125 VAL CB C 13 31.776383 0 . . . . . . . 158 VAL CB . 53318 1 197 . 1 . 1 125 125 VAL N N 15 113.225995 0.06516942971 . . . . . . . 158 VAL N . 53318 1 198 . 1 . 1 126 126 ALA H H 1 8.080464851 0.004978357172 . . . . . . . 159 ALA H . 53318 1 199 . 1 . 1 126 126 ALA C C 13 177.8905894 0.0002482339321 . . . . . . . 159 ALA C . 53318 1 200 . 1 . 1 126 126 ALA CA C 13 52.07269392 0 . . . . . . . 159 ALA CA . 53318 1 201 . 1 . 1 126 126 ALA CB C 13 18.33906478 0 . . . . . . . 159 ALA CB . 53318 1 202 . 1 . 1 126 126 ALA N N 15 127.1278657 0.02207185375 . . . . . . . 159 ALA N . 53318 1 203 . 1 . 1 127 127 SER H H 1 7.839798655 0.001682389858 . . . . . . . 160 SER H . 53318 1 204 . 1 . 1 127 127 SER C C 13 174.308689 0 . . . . . . . 160 SER C . 53318 1 205 . 1 . 1 127 127 SER CA C 13 61.3422113 0.02174396335 . . . . . . . 160 SER CA . 53318 1 206 . 1 . 1 127 127 SER CB C 13 69.24194977 0 . . . . . . . 160 SER CB . 53318 1 207 . 1 . 1 127 127 SER N N 15 113.0836727 0.03858617652 . . . . . . . 160 SER N . 53318 1 208 . 1 . 1 128 128 PHE H H 1 8.326073146 0.001292128764 . . . . . . . 161 PHE H . 53318 1 209 . 1 . 1 128 128 PHE C C 13 175.0993645 0 . . . . . . . 161 PHE C . 53318 1 210 . 1 . 1 128 128 PHE CA C 13 52.87147259 0 . . . . . . . 161 PHE CA . 53318 1 211 . 1 . 1 128 128 PHE CB C 13 38.32827594 0 . . . . . . . 161 PHE CB . 53318 1 212 . 1 . 1 128 128 PHE N N 15 121.9100437 0.01148433128 . . . . . . . 161 PHE N . 53318 1 213 . 1 . 1 131 131 GLY H H 1 8.040617115 0.005199318377 . . . . . . . 164 GLY H . 53318 1 214 . 1 . 1 131 131 GLY C C 13 174.0120358 0 . . . . . . . 164 GLY C . 53318 1 215 . 1 . 1 131 131 GLY CA C 13 44.78499541 0 . . . . . . . 164 GLY CA . 53318 1 216 . 1 . 1 131 131 GLY N N 15 109.1717813 0.07571225912 . . . . . . . 164 GLY N . 53318 1 217 . 1 . 1 132 132 VAL H H 1 7.760341838 0.003978436707 . . . . . . . 165 VAL H . 53318 1 218 . 1 . 1 132 132 VAL C C 13 176.4557984 0 . . . . . . . 165 VAL C . 53318 1 219 . 1 . 1 132 132 VAL CA C 13 61.98558306 0.07321504683 . . . . . . . 165 VAL CA . 53318 1 220 . 1 . 1 132 132 VAL CB C 13 31.74218892 0 . . . . . . . 165 VAL CB . 53318 1 221 . 1 . 1 132 132 VAL N N 15 119.9639244 0.02082337586 . . . . . . . 165 VAL N . 53318 1 222 . 1 . 1 133 133 VAL H H 1 8.056144884 0.005202314652 . . . . . . . 166 VAL H . 53318 1 223 . 1 . 1 133 133 VAL C C 13 176.5891252 0 . . . . . . . 166 VAL C . 53318 1 224 . 1 . 1 133 133 VAL N N 15 123.334507 0.05605754902 . . . . . . . 166 VAL N . 53318 1 225 . 1 . 1 134 134 GLY H H 1 8.251054066 0.006441562061 . . . . . . . 167 GLY H . 53318 1 226 . 1 . 1 134 134 GLY C C 13 174.0443118 0 . . . . . . . 167 GLY C . 53318 1 227 . 1 . 1 134 134 GLY CA C 13 44.65614581 0.03929928497 . . . . . . . 167 GLY CA . 53318 1 228 . 1 . 1 134 134 GLY N N 15 112.6239614 0.05471126655 . . . . . . . 167 GLY N . 53318 1 229 . 1 . 1 135 135 SER H H 1 8.035726228 0.00393846609 . . . . . . . 168 SER H . 53318 1 230 . 1 . 1 135 135 SER C C 13 174.3437111 0 . . . . . . . 168 SER C . 53318 1 231 . 1 . 1 135 135 SER CA C 13 57.77821121 0.0690741747 . . . . . . . 168 SER CA . 53318 1 232 . 1 . 1 135 135 SER CB C 13 63.59573341 0 . . . . . . . 168 SER CB . 53318 1 233 . 1 . 1 135 135 SER N N 15 116.082092 0.03561315021 . . . . . . . 168 SER N . 53318 1 234 . 1 . 1 136 136 LYS H H 1 8.247409169 0.006354664724 . . . . . . . 169 LYS H . 53318 1 235 . 1 . 1 136 136 LYS C C 13 176.2489826 0 . . . . . . . 169 LYS C . 53318 1 236 . 1 . 1 136 136 LYS CA C 13 55.85791507 0.01046900838 . . . . . . . 169 LYS CA . 53318 1 237 . 1 . 1 136 136 LYS CB C 13 31.91556312 0 . . . . . . . 169 LYS CB . 53318 1 238 . 1 . 1 136 136 LYS N N 15 123.7812439 0.01841709894 . . . . . . . 169 LYS N . 53318 1 239 . 1 . 1 137 137 ALA H H 1 8.203240516 0.001608134323 . . . . . . . 170 ALA H . 53318 1 240 . 1 . 1 137 137 ALA C C 13 177.9846251 0 . . . . . . . 170 ALA C . 53318 1 241 . 1 . 1 137 137 ALA CA C 13 52.11289082 0.001709661445 . . . . . . . 170 ALA CA . 53318 1 242 . 1 . 1 137 137 ALA CB C 13 18.25950486 0 . . . . . . . 170 ALA CB . 53318 1 243 . 1 . 1 137 137 ALA N N 15 125.4701327 0.01769269248 . . . . . . . 170 ALA N . 53318 1 244 . 1 . 1 138 138 GLU H H 1 8.228077496 0.001240822736 . . . . . . . 171 GLU H . 53318 1 245 . 1 . 1 138 138 GLU C C 13 176.7447636 0 . . . . . . . 171 GLU C . 53318 1 246 . 1 . 1 138 138 GLU CA C 13 56.33281292 0.03260200143 . . . . . . . 171 GLU CA . 53318 1 247 . 1 . 1 138 138 GLU CB C 13 29.17844029 0 . . . . . . . 171 GLU CB . 53318 1 248 . 1 . 1 138 138 GLU N N 15 120.4406766 0.02320963228 . . . . . . . 171 GLU N . 53318 1 249 . 1 . 1 139 139 SER H H 1 8.107120968 0.002514235165 . . . . . . . 172 SER H . 53318 1 250 . 1 . 1 139 139 SER C C 13 174.4529066 0 . . . . . . . 172 SER C . 53318 1 251 . 1 . 1 139 139 SER CA C 13 58.12550941 0.01325239395 . . . . . . . 172 SER CA . 53318 1 252 . 1 . 1 139 139 SER CB C 13 63.47379295 0 . . . . . . . 172 SER CB . 53318 1 253 . 1 . 1 139 139 SER N N 15 116.2085548 0.02772718828 . . . . . . . 172 SER N . 53318 1 254 . 1 . 1 140 140 ASP H H 1 8.182865107 0.00183315645 . . . . . . . 173 ASP H . 53318 1 255 . 1 . 1 140 140 ASP C C 13 175.9401829 0 . . . . . . . 173 ASP C . 53318 1 256 . 1 . 1 140 140 ASP CA C 13 54.06896761 0.02109083203 . . . . . . . 173 ASP CA . 53318 1 257 . 1 . 1 140 140 ASP CB C 13 40.29990929 0 . . . . . . . 173 ASP CB . 53318 1 258 . 1 . 1 140 140 ASP N N 15 122.7702932 0.008970610409 . . . . . . . 173 ASP N . 53318 1 259 . 1 . 1 141 141 ALA H H 1 7.918494147 0.002976528272 . . . . . . . 174 ALA H . 53318 1 260 . 1 . 1 141 141 ALA C C 13 177.8142426 0 . . . . . . . 174 ALA C . 53318 1 261 . 1 . 1 141 141 ALA CA C 13 52.1742279 0.01850212586 . . . . . . . 174 ALA CA . 53318 1 262 . 1 . 1 141 141 ALA CB C 13 18.26563225 0 . . . . . . . 174 ALA CB . 53318 1 263 . 1 . 1 141 141 ALA N N 15 124.0701135 0.01385101061 . . . . . . . 174 ALA N . 53318 1 264 . 1 . 1 142 142 VAL H H 1 7.885586506 0.003005974439 . . . . . . . 175 VAL H . 53318 1 265 . 1 . 1 142 142 VAL C C 13 176.0219293 0 . . . . . . . 175 VAL C . 53318 1 266 . 1 . 1 142 142 VAL CA C 13 61.81764583 0.01832809119 . . . . . . . 175 VAL CA . 53318 1 267 . 1 . 1 142 142 VAL CB C 13 31.72568086 0 . . . . . . . 175 VAL CB . 53318 1 268 . 1 . 1 142 142 VAL N N 15 119.7968784 0.01964090284 . . . . . . . 175 VAL N . 53318 1 269 . 1 . 1 143 143 ALA H H 1 8.117231374 0.002771585344 . . . . . . . 176 ALA H . 53318 1 270 . 1 . 1 143 143 ALA C C 13 177.691496 0 . . . . . . . 176 ALA C . 53318 1 271 . 1 . 1 143 143 ALA CA C 13 52.01548629 0.02142949948 . . . . . . . 176 ALA CA . 53318 1 272 . 1 . 1 143 143 ALA CB C 13 18.38783358 0 . . . . . . . 176 ALA CB . 53318 1 273 . 1 . 1 143 143 ALA N N 15 127.7564574 0.02584246317 . . . . . . . 176 ALA N . 53318 1 274 . 1 . 1 144 144 GLU H H 1 8.172215102 0.003492201359 . . . . . . . 177 GLU H . 53318 1 275 . 1 . 1 144 144 GLU C C 13 176.1572033 0 . . . . . . . 177 GLU C . 53318 1 276 . 1 . 1 144 144 GLU CA C 13 55.8951856 0.008593950976 . . . . . . . 177 GLU CA . 53318 1 277 . 1 . 1 144 144 GLU CB C 13 29.37620719 0 . . . . . . . 177 GLU CB . 53318 1 278 . 1 . 1 144 144 GLU N N 15 120.6305321 0.01518815393 . . . . . . . 177 GLU N . 53318 1 279 . 1 . 1 145 145 ALA H H 1 8.118709082 0.002812186814 . . . . . . . 178 ALA H . 53318 1 280 . 1 . 1 145 145 ALA C C 13 177.2256992 0 . . . . . . . 178 ALA C . 53318 1 281 . 1 . 1 145 145 ALA CA C 13 51.9888989 0.01859874891 . . . . . . . 178 ALA CA . 53318 1 282 . 1 . 1 145 145 ALA CB C 13 18.41157513 0 . . . . . . . 178 ALA CB . 53318 1 283 . 1 . 1 145 145 ALA N N 15 125.2716168 0.01491550643 . . . . . . . 178 ALA N . 53318 1 284 . 1 . 1 146 146 ASN H H 1 8.226444728 0.00163556648 . . . . . . . 179 ASN H . 53318 1 285 . 1 . 1 146 146 ASN C C 13 174.7337951 0 . . . . . . . 179 ASN C . 53318 1 286 . 1 . 1 146 146 ASN CA C 13 52.59983761 0.07803585645 . . . . . . . 179 ASN CA . 53318 1 287 . 1 . 1 146 146 ASN CB C 13 38.65632079 0 . . . . . . . 179 ASN CB . 53318 1 288 . 1 . 1 146 146 ASN N N 15 118.4389686 0.01952519593 . . . . . . . 179 ASN N . 53318 1 289 . 1 . 1 147 147 ASP H H 1 8.185779802 0.00290165335 . . . . . . . 180 ASP H . 53318 1 290 . 1 . 1 147 147 ASP C C 13 176.0257492 0 . . . . . . . 180 ASP C . 53318 1 291 . 1 . 1 147 147 ASP CA C 13 53.91175079 0.004695913978 . . . . . . . 180 ASP CA . 53318 1 292 . 1 . 1 147 147 ASP CB C 13 40.43061717 0 . . . . . . . 180 ASP CB . 53318 1 293 . 1 . 1 147 147 ASP N N 15 121.2682968 0.01825099669 . . . . . . . 180 ASP N . 53318 1 294 . 1 . 1 148 148 ILE H H 1 7.865912094 0.00289521742 . . . . . . . 181 ILE H . 53318 1 295 . 1 . 1 148 148 ILE C C 13 175.9691512 0 . . . . . . . 181 ILE C . 53318 1 296 . 1 . 1 148 148 ILE CA C 13 60.73498623 0.03066167618 . . . . . . . 181 ILE CA . 53318 1 297 . 1 . 1 148 148 ILE CB C 13 37.8844034 0 . . . . . . . 181 ILE CB . 53318 1 298 . 1 . 1 148 148 ILE N N 15 120.4154409 0.01975177423 . . . . . . . 181 ILE N . 53318 1 299 . 1 . 1 149 149 ASP H H 1 8.16703163 0.0028069752 . . . . . . . 182 ASP H . 53318 1 300 . 1 . 1 149 149 ASP C C 13 175.8185238 0 . . . . . . . 182 ASP C . 53318 1 301 . 1 . 1 149 149 ASP CA C 13 54.05347351 0.0319288627 . . . . . . . 182 ASP CA . 53318 1 302 . 1 . 1 149 149 ASP CB C 13 40.64161555 0 . . . . . . . 182 ASP CB . 53318 1 303 . 1 . 1 149 149 ASP N N 15 124.0887621 0.020831855 . . . . . . . 182 ASP N . 53318 1 304 . 1 . 1 150 150 ASP H H 1 8.059309421 0.0007765758122 . . . . . . . 183 ASP H . 53318 1 305 . 1 . 1 150 150 ASP C C 13 175.8310554 0 . . . . . . . 183 ASP C . 53318 1 306 . 1 . 1 150 150 ASP CA C 13 53.83968276 0.02221589434 . . . . . . . 183 ASP CA . 53318 1 307 . 1 . 1 150 150 ASP CB C 13 40.4963906 0 . . . . . . . 183 ASP CB . 53318 1 308 . 1 . 1 150 150 ASP N N 15 120.9392399 0.01311292031 . . . . . . . 183 ASP N . 53318 1 309 . 1 . 1 151 151 LEU H H 1 7.969204947 0.00132339943 . . . . . . . 184 LEU H . 53318 1 310 . 1 . 1 151 151 LEU C C 13 176.591067 0 . . . . . . . 184 LEU C . 53318 1 311 . 1 . 1 151 151 LEU CA C 13 54.65967861 0.06335721583 . . . . . . . 184 LEU CA . 53318 1 312 . 1 . 1 151 151 LEU CB C 13 41.17236093 0 . . . . . . . 184 LEU CB . 53318 1 313 . 1 . 1 151 151 LEU N N 15 122.5182072 0.0148830522 . . . . . . . 184 LEU N . 53318 1 314 . 1 . 1 152 152 GLU H H 1 7.742862488 0.002924745168 . . . . . . . 185 GLU H . 53318 1 315 . 1 . 1 152 152 GLU C C 13 181.0830124 0 . . . . . . . 185 GLU C . 53318 1 316 . 1 . 1 152 152 GLU CA C 13 57.52737368 0.009359602359 . . . . . . . 185 GLU CA . 53318 1 317 . 1 . 1 152 152 GLU CB C 13 30.15189785 0 . . . . . . . 185 GLU CB . 53318 1 318 . 1 . 1 152 152 GLU N N 15 126.5136504 0.02228854192 . . . . . . . 185 GLU N . 53318 1 stop_ save_