################################### # 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 53330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone and Tyrosine CE/HE' _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' . . . 53330 1 2 '3D HN(CO)CA' . . . 53330 1 3 '3D HN(CA)CB' . . . 53330 1 4 '3D HN(COCA)CB' . . . 53330 1 5 '3D HNCO' . . . 53330 1 6 '3D HN(CA)CO' . . . 53330 1 7 '3D HNH RFDR' . . . 53330 1 8 '2D (H)CH' . . . 53330 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 . . 53330 1 2 $software_2 . . 53330 1 3 $software_3 . . 53330 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 MET C C 13 168.0386138 0.08483609874 . . . . . . . 1 MET C . 53330 1 2 . 1 . 1 1 1 MET CA C 13 51.52632544 . . . . . . . . 1 MET CA . 53330 1 3 . 1 . 1 1 1 MET CB C 13 28.85376048 . . . . . . . . 1 MET CB . 53330 1 4 . 1 . 1 2 2 GLN H H 1 8.100365594 0.007432135856 . . . . . . . 2 GLN H . 53330 1 5 . 1 . 1 2 2 GLN C C 13 171.5622697 0.02916635182 . . . . . . . 2 GLN C . 53330 1 6 . 1 . 1 2 2 GLN CA C 13 52.45621243 0.01035109358 . . . . . . . 2 GLN CA . 53330 1 7 . 1 . 1 2 2 GLN CB C 13 26.56963535 0.04599938429 . . . . . . . 2 GLN CB . 53330 1 8 . 1 . 1 2 2 GLN N N 15 123.3804611 0.1289993746 . . . . . . . 2 GLN N . 53330 1 9 . 1 . 1 3 3 TYR H H 1 8.651509688 0.006422972318 . . . . . . . 3 TYR H . 53330 1 10 . 1 . 1 3 3 TYR HE1 H 1 7.178491661 0.05974267807 . . . . . . . 3 TYR HE1 . 53330 1 11 . 1 . 1 3 3 TYR HE2 H 1 6.539998181 0.03195205582 . . . . . . . 3 TYR HE2 . 53330 1 12 . 1 . 1 3 3 TYR C C 13 172.1561934 0.07566900153 . . . . . . . 3 TYR C . 53330 1 13 . 1 . 1 3 3 TYR CA C 13 54.1489069 0.0500970416 . . . . . . . 3 TYR CA . 53330 1 14 . 1 . 1 3 3 TYR CB C 13 40.65372478 0.08491555915 . . . . . . . 3 TYR CB . 53330 1 15 . 1 . 1 3 3 TYR CE1 C 13 114.6115299 . . . . . . . . 3 TYR CE1 . 53330 1 16 . 1 . 1 3 3 TYR CE2 C 13 116.2486235 . . . . . . . . 3 TYR CE2 . 53330 1 17 . 1 . 1 3 3 TYR N N 15 119.8347287 0.06465205587 . . . . . . . 3 TYR N . 53330 1 18 . 1 . 1 4 4 LYS H H 1 9.198211831 0.01393840922 . . . . . . . 4 LYS H . 53330 1 19 . 1 . 1 4 4 LYS C C 13 170.1876046 0.0279324819 . . . . . . . 4 LYS C . 53330 1 20 . 1 . 1 4 4 LYS CA C 13 51.9048849 0.01935392267 . . . . . . . 4 LYS CA . 53330 1 21 . 1 . 1 4 4 LYS CB C 13 32.08999218 0.08829062486 . . . . . . . 4 LYS CB . 53330 1 22 . 1 . 1 4 4 LYS N N 15 122.3596619 0.1087286472 . . . . . . . 4 LYS N . 53330 1 23 . 1 . 1 5 5 LEU H H 1 8.73442131 0.01416559735 . . . . . . . 5 LEU H . 53330 1 24 . 1 . 1 5 5 LEU C C 13 171.8432988 0.00833405656 . . . . . . . 5 LEU C . 53330 1 25 . 1 . 1 5 5 LEU CA C 13 49.99723042 0.06056216336 . . . . . . . 5 LEU CA . 53330 1 26 . 1 . 1 5 5 LEU CB C 13 39.45391514 0.1104241106 . . . . . . . 5 LEU CB . 53330 1 27 . 1 . 1 5 5 LEU N N 15 126.8393148 0.05661222862 . . . . . . . 5 LEU N . 53330 1 28 . 1 . 1 6 6 ILE H H 1 9.28281156 0.009838628684 . . . . . . . 6 ILE H . 53330 1 29 . 1 . 1 6 6 ILE C C 13 172.0262718 0.002356891033 . . . . . . . 6 ILE C . 53330 1 30 . 1 . 1 6 6 ILE CA C 13 56.82930838 0.02031537357 . . . . . . . 6 ILE CA . 53330 1 31 . 1 . 1 6 6 ILE CB C 13 34.51562397 0.07116900626 . . . . . . . 6 ILE CB . 53330 1 32 . 1 . 1 6 6 ILE N N 15 125.8932336 0.07193674922 . . . . . . . 6 ILE N . 53330 1 33 . 1 . 1 7 7 LEU H H 1 8.95451475 0.01378276551 . . . . . . . 7 LEU H . 53330 1 34 . 1 . 1 7 7 LEU C C 13 171.8294593 0.08208058803 . . . . . . . 7 LEU C . 53330 1 35 . 1 . 1 7 7 LEU CA C 13 51.06016373 0.0289130706 . . . . . . . 7 LEU CA . 53330 1 36 . 1 . 1 7 7 LEU CB C 13 38.84986398 0.02051374728 . . . . . . . 7 LEU CB . 53330 1 37 . 1 . 1 7 7 LEU N N 15 126.3998076 0.05467333531 . . . . . . . 7 LEU N . 53330 1 38 . 1 . 1 8 8 ASP H H 1 8.898327769 0.01116438407 . . . . . . . 8 ASP H . 53330 1 39 . 1 . 1 8 8 ASP C C 13 173.3099958 0.05261327197 . . . . . . . 8 ASP C . 53330 1 40 . 1 . 1 8 8 ASP CA C 13 48.94932593 0.004989627806 . . . . . . . 8 ASP CA . 53330 1 41 . 1 . 1 8 8 ASP CB C 13 37.08062519 0.03202988361 . . . . . . . 8 ASP CB . 53330 1 42 . 1 . 1 8 8 ASP N N 15 127.7635666 0.04599371866 . . . . . . . 8 ASP N . 53330 1 43 . 1 . 1 9 9 GLY H H 1 7.862657491 0.006066895601 . . . . . . . 9 GLY H . 53330 1 44 . 1 . 1 9 9 GLY C C 13 171.6711222 0.02940373082 . . . . . . . 9 GLY C . 53330 1 45 . 1 . 1 9 9 GLY CA C 13 41.80121432 0.02365449534 . . . . . . . 9 GLY CA . 53330 1 46 . 1 . 1 9 9 GLY N N 15 108.5814946 0.04047000088 . . . . . . . 9 GLY N . 53330 1 47 . 1 . 1 10 10 LYS H H 1 9.533428053 0.005317634677 . . . . . . . 10 LYS H . 53330 1 48 . 1 . 1 10 10 LYS C C 13 176.4114483 0.003864232785 . . . . . . . 10 LYS C . 53330 1 49 . 1 . 1 10 10 LYS CA C 13 56.16396917 0.001587443395 . . . . . . . 10 LYS CA . 53330 1 50 . 1 . 1 10 10 LYS CB C 13 29.43187489 0.03237806406 . . . . . . . 10 LYS CB . 53330 1 51 . 1 . 1 10 10 LYS N N 15 120.5478157 0.0755808723 . . . . . . . 10 LYS N . 53330 1 52 . 1 . 1 11 11 THR H H 1 8.973091185 0.0072971919 . . . . . . . 11 THR H . 53330 1 53 . 1 . 1 11 11 THR C C 13 170.0617143 0.01871034551 . . . . . . . 11 THR C . 53330 1 54 . 1 . 1 11 11 THR CA C 13 57.7874624 0.006578307802 . . . . . . . 11 THR CA . 53330 1 55 . 1 . 1 11 11 THR CB C 13 66.73429969 0.1470128522 . . . . . . . 11 THR CB . 53330 1 56 . 1 . 1 11 11 THR N N 15 106.1206795 0.01610091181 . . . . . . . 11 THR N . 53330 1 57 . 1 . 1 12 12 LEU H H 1 6.780337127 0.008963000972 . . . . . . . 12 LEU H . 53330 1 58 . 1 . 1 12 12 LEU C C 13 171.1903221 0.02944642679 . . . . . . . 12 LEU C . 53330 1 59 . 1 . 1 12 12 LEU CA C 13 52.27218685 0.004510905123 . . . . . . . 12 LEU CA . 53330 1 60 . 1 . 1 12 12 LEU CB C 13 41.93119379 0.007068099501 . . . . . . . 12 LEU CB . 53330 1 61 . 1 . 1 12 12 LEU N N 15 122.2274507 0.05288192685 . . . . . . . 12 LEU N . 53330 1 62 . 1 . 1 13 13 LYS H H 1 8.980406658 0.01042290756 . . . . . . . 13 LYS H . 53330 1 63 . 1 . 1 13 13 LYS C C 13 172.943632 0.0009777129371 . . . . . . . 13 LYS C . 53330 1 64 . 1 . 1 13 13 LYS CA C 13 50.5698702 0.03452521324 . . . . . . . 13 LYS CA . 53330 1 65 . 1 . 1 13 13 LYS CB C 13 33.19296602 0.0007337597397 . . . . . . . 13 LYS CB . 53330 1 66 . 1 . 1 13 13 LYS N N 15 121.1014859 0.03744286768 . . . . . . . 13 LYS N . 53330 1 67 . 1 . 1 14 14 GLY H H 1 8.623254066 0.004144217668 . . . . . . . 14 GLY H . 53330 1 68 . 1 . 1 14 14 GLY C C 13 168.4563117 0.0394442027 . . . . . . . 14 GLY C . 53330 1 69 . 1 . 1 14 14 GLY CA C 13 43.03932857 0.009465560126 . . . . . . . 14 GLY CA . 53330 1 70 . 1 . 1 14 14 GLY N N 15 107.3128322 0.08780535977 . . . . . . . 14 GLY N . 53330 1 71 . 1 . 1 15 15 GLU H H 1 8.440177887 0.003143611537 . . . . . . . 15 GLU H . 53330 1 72 . 1 . 1 15 15 GLU C C 13 172.2887707 0.05215204565 . . . . . . . 15 GLU C . 53330 1 73 . 1 . 1 15 15 GLU CA C 13 51.27544262 0.01059527286 . . . . . . . 15 GLU CA . 53330 1 74 . 1 . 1 15 15 GLU CB C 13 30.74633468 0.006205615413 . . . . . . . 15 GLU CB . 53330 1 75 . 1 . 1 15 15 GLU N N 15 117.3776068 0.04954085412 . . . . . . . 15 GLU N . 53330 1 76 . 1 . 1 16 16 THR H H 1 8.89334177 0.007084332789 . . . . . . . 16 THR H . 53330 1 77 . 1 . 1 16 16 THR C C 13 169.2027187 0.03388418664 . . . . . . . 16 THR C . 53330 1 78 . 1 . 1 16 16 THR CA C 13 57.63066401 0.02528578418 . . . . . . . 16 THR CA . 53330 1 79 . 1 . 1 16 16 THR CB C 13 66.55830202 0.09541003021 . . . . . . . 16 THR CB . 53330 1 80 . 1 . 1 16 16 THR N N 15 115.4809758 0.07157867101 . . . . . . . 16 THR N . 53330 1 81 . 1 . 1 17 17 THR H H 1 8.196828518 0.01442111462 . . . . . . . 17 THR H . 53330 1 82 . 1 . 1 17 17 THR C C 13 171.4861061 0.02170101437 . . . . . . . 17 THR C . 53330 1 83 . 1 . 1 17 17 THR CA C 13 57.33643786 0.09550501373 . . . . . . . 17 THR CA . 53330 1 84 . 1 . 1 17 17 THR CB C 13 70.13617789 0.2501119031 . . . . . . . 17 THR CB . 53330 1 85 . 1 . 1 17 17 THR N N 15 111.8203415 0.06485648806 . . . . . . . 17 THR N . 53330 1 86 . 1 . 1 18 18 THR H H 1 8.986915145 0.007493776484 . . . . . . . 18 THR H . 53330 1 87 . 1 . 1 18 18 THR C C 13 168.8379421 0.09194329866 . . . . . . . 18 THR C . 53330 1 88 . 1 . 1 18 18 THR CA C 13 59.49092979 0.08161830705 . . . . . . . 18 THR CA . 53330 1 89 . 1 . 1 18 18 THR CB C 13 66.74171278 0.08807353231 . . . . . . . 18 THR CB . 53330 1 90 . 1 . 1 18 18 THR N N 15 111.7589496 0.05498729038 . . . . . . . 18 THR N . 53330 1 91 . 1 . 1 19 19 GLU H H 1 7.777843757 0.008138740706 . . . . . . . 19 GLU H . 53330 1 92 . 1 . 1 19 19 GLU C C 13 172.7513774 0.007643122244 . . . . . . . 19 GLU C . 53330 1 93 . 1 . 1 19 19 GLU CA C 13 51.4658743 0.05368862891 . . . . . . . 19 GLU CA . 53330 1 94 . 1 . 1 19 19 GLU CB C 13 28.39687828 0.1092367572 . . . . . . . 19 GLU CB . 53330 1 95 . 1 . 1 19 19 GLU N N 15 124.6750894 0.0419448869 . . . . . . . 19 GLU N . 53330 1 96 . 1 . 1 20 20 ALA H H 1 9.51014005 0.05181881429 . . . . . . . 20 ALA H . 53330 1 97 . 1 . 1 20 20 ALA C C 13 174.8866658 0.120548057 . . . . . . . 20 ALA C . 53330 1 98 . 1 . 1 20 20 ALA CA C 13 47.98394433 0.02621178509 . . . . . . . 20 ALA CA . 53330 1 99 . 1 . 1 20 20 ALA CB C 13 19.83984902 0.1904628104 . . . . . . . 20 ALA CB . 53330 1 100 . 1 . 1 20 20 ALA N N 15 126.1455023 0.1577422256 . . . . . . . 20 ALA N . 53330 1 101 . 1 . 1 21 21 VAL H H 1 8.613154331 0.004596873458 . . . . . . . 21 VAL H . 53330 1 102 . 1 . 1 21 21 VAL C C 13 171.6235315 0.008067775838 . . . . . . . 21 VAL C . 53330 1 103 . 1 . 1 21 21 VAL CA C 13 60.76668674 0.2067590257 . . . . . . . 21 VAL CA . 53330 1 104 . 1 . 1 21 21 VAL CB C 13 28.3083555 0.04528347219 . . . . . . . 21 VAL CB . 53330 1 105 . 1 . 1 21 21 VAL N N 15 117.1379371 0.05648192713 . . . . . . . 21 VAL N . 53330 1 106 . 1 . 1 22 22 ASP H H 1 7.243409265 0.02192107943 . . . . . . . 22 ASP H . 53330 1 107 . 1 . 1 22 22 ASP C C 13 173.0129553 0.09018484441 . . . . . . . 22 ASP C . 53330 1 108 . 1 . 1 22 22 ASP CA C 13 49.87170514 0.03283030271 . . . . . . . 22 ASP CA . 53330 1 109 . 1 . 1 22 22 ASP CB C 13 38.84825004 0.02819572669 . . . . . . . 22 ASP CB . 53330 1 110 . 1 . 1 22 22 ASP N N 15 114.2657495 0.05855792476 . . . . . . . 22 ASP N . 53330 1 111 . 1 . 1 23 23 ALA H H 1 9.542038841 0.00977925773 . . . . . . . 23 ALA H . 53330 1 112 . 1 . 1 23 23 ALA C C 13 176.5078203 0.02227617961 . . . . . . . 23 ALA C . 53330 1 113 . 1 . 1 23 23 ALA CA C 13 51.40237353 0.01491090583 . . . . . . . 23 ALA CA . 53330 1 114 . 1 . 1 23 23 ALA CB C 13 14.07478752 0.07050319417 . . . . . . . 23 ALA CB . 53330 1 115 . 1 . 1 23 23 ALA N N 15 122.137552 0.07222530416 . . . . . . . 23 ALA N . 53330 1 116 . 1 . 1 24 24 ALA H H 1 7.877290455 0.04121750366 . . . . . . . 24 ALA H . 53330 1 117 . 1 . 1 24 24 ALA C C 13 178.4009969 0.01939019007 . . . . . . . 24 ALA C . 53330 1 118 . 1 . 1 24 24 ALA CA C 13 51.54883597 0.006857059959 . . . . . . . 24 ALA CA . 53330 1 119 . 1 . 1 24 24 ALA N N 15 120.3536519 0.1491630917 . . . . . . . 24 ALA N . 53330 1 120 . 1 . 1 25 25 THR H H 1 8.295033769 0.01196576935 . . . . . . . 25 THR H . 53330 1 121 . 1 . 1 25 25 THR C C 13 172.9117808 0.05984768568 . . . . . . . 25 THR C . 53330 1 122 . 1 . 1 25 25 THR CA C 13 64.42242103 0.179848111 . . . . . . . 25 THR CA . 53330 1 123 . 1 . 1 25 25 THR N N 15 116.7621623 0.09781831365 . . . . . . . 25 THR N . 53330 1 124 . 1 . 1 26 26 ALA H H 1 7.45621836 0.01611027965 . . . . . . . 26 ALA H . 53330 1 125 . 1 . 1 26 26 ALA C C 13 174.5598011 0.0009010440913 . . . . . . . 26 ALA C . 53330 1 126 . 1 . 1 26 26 ALA CA C 13 51.94242632 0.02889079664 . . . . . . . 26 ALA CA . 53330 1 127 . 1 . 1 26 26 ALA N N 15 123.3648403 0.02935339971 . . . . . . . 26 ALA N . 53330 1 128 . 1 . 1 27 27 GLU H H 1 8.485267137 0.008755650428 . . . . . . . 27 GLU H . 53330 1 129 . 1 . 1 27 27 GLU C C 13 174.6195463 0.0002995569817 . . . . . . . 27 GLU C . 53330 1 130 . 1 . 1 27 27 GLU CA C 13 56.54923023 0.01623132513 . . . . . . . 27 GLU CA . 53330 1 131 . 1 . 1 27 27 GLU CB C 13 25.3672282 0.03116306817 . . . . . . . 27 GLU CB . 53330 1 132 . 1 . 1 27 27 GLU N N 15 116.2323714 0.07010392306 . . . . . . . 27 GLU N . 53330 1 133 . 1 . 1 28 28 LYS H H 1 6.878143246 0.005031130847 . . . . . . . 28 LYS H . 53330 1 134 . 1 . 1 28 28 LYS C C 13 176.6696079 0.05019273491 . . . . . . . 28 LYS C . 53330 1 135 . 1 . 1 28 28 LYS CA C 13 56.42354161 0.02945856456 . . . . . . . 28 LYS CA . 53330 1 136 . 1 . 1 28 28 LYS CB C 13 28.52117787 0.06780246982 . . . . . . . 28 LYS CB . 53330 1 137 . 1 . 1 28 28 LYS N N 15 116.0468836 0.04836518974 . . . . . . . 28 LYS N . 53330 1 138 . 1 . 1 29 29 VAL H H 1 7.504728758 0.02214785767 . . . . . . . 29 VAL H . 53330 1 139 . 1 . 1 29 29 VAL C C 13 176.013975 0.00576794242 . . . . . . . 29 VAL C . 53330 1 140 . 1 . 1 29 29 VAL CA C 13 63.12747563 0.02001194775 . . . . . . . 29 VAL CA . 53330 1 141 . 1 . 1 29 29 VAL CB C 13 28.13421461 . . . . . . . . 29 VAL CB . 53330 1 142 . 1 . 1 29 29 VAL N N 15 119.5395256 0.1242269658 . . . . . . . 29 VAL N . 53330 1 143 . 1 . 1 30 30 PHE H H 1 8.63349043 0.01344204315 . . . . . . . 30 PHE H . 53330 1 144 . 1 . 1 30 30 PHE C C 13 175.8889992 0.01520451298 . . . . . . . 30 PHE C . 53330 1 145 . 1 . 1 30 30 PHE CA C 13 54.51359516 0.02128683311 . . . . . . . 30 PHE CA . 53330 1 146 . 1 . 1 30 30 PHE CB C 13 34.60300372 0.109438684 . . . . . . . 30 PHE CB . 53330 1 147 . 1 . 1 30 30 PHE N N 15 118.2748047 0.2473115133 . . . . . . . 30 PHE N . 53330 1 148 . 1 . 1 31 31 LYS H H 1 8.850857374 0.008305538618 . . . . . . . 31 LYS H . 53330 1 149 . 1 . 1 31 31 LYS CA C 13 56.8222972 . . . . . . . . 31 LYS CA . 53330 1 150 . 1 . 1 31 31 LYS CB C 13 28.51797558 . . . . . . . . 31 LYS CB . 53330 1 151 . 1 . 1 31 31 LYS N N 15 120.2329669 0.09165345039 . . . . . . . 31 LYS N . 53330 1 152 . 1 . 1 33 33 TYR HE1 H 1 6.698081766 . . . . . . . . 33 TYR HE# . 53330 1 153 . 1 . 1 33 33 TYR HE2 H 1 6.698081766 . . . . . . . . 33 TYR HE# . 53330 1 154 . 1 . 1 33 33 TYR CE1 C 13 115.5409261 . . . . . . . . 33 TYR CE# . 53330 1 155 . 1 . 1 33 33 TYR CE2 C 13 115.5409261 . . . . . . . . 33 TYR CE# . 53330 1 156 . 1 . 1 41 41 GLY H H 1 7.597465081 0.005300102148 . . . . . . . 41 GLY H . 53330 1 157 . 1 . 1 41 41 GLY C C 13 169.2735629 0.002373679089 . . . . . . . 41 GLY C . 53330 1 158 . 1 . 1 41 41 GLY CA C 13 41.64420358 0.003171872139 . . . . . . . 41 GLY CA . 53330 1 159 . 1 . 1 41 41 GLY N N 15 104.3398144 0.05956130613 . . . . . . . 41 GLY N . 53330 1 160 . 1 . 1 42 42 GLU H H 1 8.388039439 0.01445296961 . . . . . . . 42 GLU H . 53330 1 161 . 1 . 1 42 42 GLU C C 13 173.5989758 0.0359013681 . . . . . . . 42 GLU C . 53330 1 162 . 1 . 1 42 42 GLU CA C 13 52.29483543 0.00854335176 . . . . . . . 42 GLU CA . 53330 1 163 . 1 . 1 42 42 GLU CB C 13 27.89931935 0.01269455153 . . . . . . . 42 GLU CB . 53330 1 164 . 1 . 1 42 42 GLU N N 15 119.1654626 0.08414601573 . . . . . . . 42 GLU N . 53330 1 165 . 1 . 1 43 43 TRP H H 1 8.845764196 0.008584970782 . . . . . . . 43 TRP H . 53330 1 166 . 1 . 1 43 43 TRP C C 13 173.6255193 0.05596698294 . . . . . . . 43 TRP C . 53330 1 167 . 1 . 1 43 43 TRP CA C 13 54.9619827 0.01114403855 . . . . . . . 43 TRP CA . 53330 1 168 . 1 . 1 43 43 TRP CB C 13 26.06076943 0.01312029031 . . . . . . . 43 TRP CB . 53330 1 169 . 1 . 1 43 43 TRP N N 15 131.7950732 0.04872114973 . . . . . . . 43 TRP N . 53330 1 170 . 1 . 1 44 44 THR H H 1 9.564082168 0.007148340758 . . . . . . . 44 THR H . 53330 1 171 . 1 . 1 44 44 THR C C 13 170.1372105 0.006971032569 . . . . . . . 44 THR C . 53330 1 172 . 1 . 1 44 44 THR CA C 13 57.60952819 0.02774119566 . . . . . . . 44 THR CA . 53330 1 173 . 1 . 1 44 44 THR CB C 13 69.48929353 0.1040597061 . . . . . . . 44 THR CB . 53330 1 174 . 1 . 1 44 44 THR N N 15 114.837906 0.03732738838 . . . . . . . 44 THR N . 53330 1 175 . 1 . 1 45 45 TYR H H 1 8.73376316 0.007222046888 . . . . . . . 45 TYR H . 53330 1 176 . 1 . 1 45 45 TYR HE1 H 1 6.443909271 0.00839078511 . . . . . . . 45 TYR HE1 . 53330 1 177 . 1 . 1 45 45 TYR HE2 H 1 6.145305828 . . . . . . . . 45 TYR HE2 . 53330 1 178 . 1 . 1 45 45 TYR C C 13 170.189778 0.01613069277 . . . . . . . 45 TYR C . 53330 1 179 . 1 . 1 45 45 TYR CA C 13 54.18829985 0.01706005342 . . . . . . . 45 TYR CA . 53330 1 180 . 1 . 1 45 45 TYR CB C 13 38.87331091 0.01113094185 . . . . . . . 45 TYR CB . 53330 1 181 . 1 . 1 45 45 TYR CE1 C 13 113.2002925 . . . . . . . . 45 TYR CE1 . 53330 1 182 . 1 . 1 45 45 TYR CE2 C 13 115.5475116 . . . . . . . . 45 TYR CE2 . 53330 1 183 . 1 . 1 45 45 TYR N N 15 121.2910774 0.06803349955 . . . . . . . 45 TYR N . 53330 1 184 . 1 . 1 46 46 ASP H H 1 7.784336228 0.007837821279 . . . . . . . 46 ASP H . 53330 1 185 . 1 . 1 46 46 ASP C C 13 172.2207569 0.003137503858 . . . . . . . 46 ASP C . 53330 1 186 . 1 . 1 46 46 ASP CA C 13 48.84829201 0.003871462119 . . . . . . . 46 ASP CA . 53330 1 187 . 1 . 1 46 46 ASP CB C 13 40.4200899 0.02929261106 . . . . . . . 46 ASP CB . 53330 1 188 . 1 . 1 46 46 ASP N N 15 127.5983142 0.06081685389 . . . . . . . 46 ASP N . 53330 1 189 . 1 . 1 47 47 ASP H H 1 8.890715008 0.005992886917 . . . . . . . 47 ASP H . 53330 1 190 . 1 . 1 47 47 ASP C C 13 175.7304471 0.02136034965 . . . . . . . 47 ASP C . 53330 1 191 . 1 . 1 47 47 ASP CA C 13 53.89734562 0.09880350605 . . . . . . . 47 ASP CA . 53330 1 192 . 1 . 1 47 47 ASP CB C 13 39.92641333 0.07408677275 . . . . . . . 47 ASP CB . 53330 1 193 . 1 . 1 47 47 ASP N N 15 125.2237425 0.05640767754 . . . . . . . 47 ASP N . 53330 1 194 . 1 . 1 48 48 ALA H H 1 8.198797015 0.01004669243 . . . . . . . 48 ALA H . 53330 1 195 . 1 . 1 48 48 ALA C C 13 176.4441518 0.003763136982 . . . . . . . 48 ALA C . 53330 1 196 . 1 . 1 48 48 ALA CA C 13 51.82012349 0.01110388298 . . . . . . . 48 ALA CA . 53330 1 197 . 1 . 1 48 48 ALA CB C 13 14.98130183 0.02369227891 . . . . . . . 48 ALA CB . 53330 1 198 . 1 . 1 48 48 ALA N N 15 118.1652922 0.04947435632 . . . . . . . 48 ALA N . 53330 1 199 . 1 . 1 49 49 THR H H 1 6.897924819 0.007870898357 . . . . . . . 49 THR H . 53330 1 200 . 1 . 1 49 49 THR C C 13 172.2414637 0.0419237464 . . . . . . . 49 THR C . 53330 1 201 . 1 . 1 49 49 THR CA C 13 57.21816198 0.009798906238 . . . . . . . 49 THR CA . 53330 1 202 . 1 . 1 49 49 THR CB C 13 67.24951424 0.1475246564 . . . . . . . 49 THR CB . 53330 1 203 . 1 . 1 49 49 THR N N 15 101.8568003 0.07148714856 . . . . . . . 49 THR N . 53330 1 204 . 1 . 1 50 50 LYS H H 1 7.832496301 0.01286412866 . . . . . . . 50 LYS H . 53330 1 205 . 1 . 1 50 50 LYS C C 13 172.2917079 0.02357615981 . . . . . . . 50 LYS C . 53330 1 206 . 1 . 1 50 50 LYS CA C 13 52.91831181 0.04716200121 . . . . . . . 50 LYS CA . 53330 1 207 . 1 . 1 50 50 LYS CB C 13 26.01726825 0.0009587846568 . . . . . . . 50 LYS CB . 53330 1 208 . 1 . 1 50 50 LYS N N 15 123.2502639 0.0685691958 . . . . . . . 50 LYS N . 53330 1 209 . 1 . 1 51 51 THR H H 1 7.566396442 0.01129788241 . . . . . . . 51 THR H . 53330 1 210 . 1 . 1 51 51 THR C C 13 172.2104336 0.003522407158 . . . . . . . 51 THR C . 53330 1 211 . 1 . 1 51 51 THR CA C 13 59.25761501 0.04610902366 . . . . . . . 51 THR CA . 53330 1 212 . 1 . 1 51 51 THR CB C 13 69.21147666 0.1590778793 . . . . . . . 51 THR CB . 53330 1 213 . 1 . 1 51 51 THR N N 15 110.9738495 0.03965772421 . . . . . . . 51 THR N . 53330 1 214 . 1 . 1 52 52 PHE H H 1 10.37593981 0.009260369754 . . . . . . . 52 PHE H . 53330 1 215 . 1 . 1 52 52 PHE C C 13 171.9317696 0.1258214288 . . . . . . . 52 PHE C . 53330 1 216 . 1 . 1 52 52 PHE CA C 13 54.23088864 0.03439986368 . . . . . . . 52 PHE CA . 53330 1 217 . 1 . 1 52 52 PHE CB C 13 38.98903584 0.03788455086 . . . . . . . 52 PHE CB . 53330 1 218 . 1 . 1 52 52 PHE N N 15 130.2051262 0.1611071971 . . . . . . . 52 PHE N . 53330 1 219 . 1 . 1 53 53 THR H H 1 9.079055264 0.007144054411 . . . . . . . 53 THR H . 53330 1 220 . 1 . 1 53 53 THR C C 13 169.9945564 0.002946572151 . . . . . . . 53 THR C . 53330 1 221 . 1 . 1 53 53 THR CA C 13 58.84191342 0.1554387107 . . . . . . . 53 THR CA . 53330 1 222 . 1 . 1 53 53 THR CB C 13 67.7273077 0.09520990019 . . . . . . . 53 THR CB . 53330 1 223 . 1 . 1 53 53 THR N N 15 117.9409519 0.07501192387 . . . . . . . 53 THR N . 53330 1 224 . 1 . 1 54 54 VAL H H 1 8.327949009 0.01999361332 . . . . . . . 54 VAL H . 53330 1 225 . 1 . 1 54 54 VAL C C 13 170.828082 0.1010053059 . . . . . . . 54 VAL C . 53330 1 226 . 1 . 1 54 54 VAL CA C 13 55.79232258 0.04299491649 . . . . . . . 54 VAL CA . 53330 1 227 . 1 . 1 54 54 VAL CB C 13 28.69752501 0.07314802099 . . . . . . . 54 VAL CB . 53330 1 228 . 1 . 1 54 54 VAL N N 15 124.270527 0.1375387366 . . . . . . . 54 VAL N . 53330 1 229 . 1 . 1 55 55 THR H H 1 8.111385375 0.006346760085 . . . . . . . 55 THR H . 53330 1 230 . 1 . 1 55 55 THR C C 13 171.480596 0.005252712085 . . . . . . . 55 THR C . 53330 1 231 . 1 . 1 55 55 THR CA C 13 58.51734887 0.03750926693 . . . . . . . 55 THR CA . 53330 1 232 . 1 . 1 55 55 THR CB C 13 67.59050606 0.1174573139 . . . . . . . 55 THR CB . 53330 1 233 . 1 . 1 55 55 THR N N 15 122.9436539 0.1014683957 . . . . . . . 55 THR N . 53330 1 234 . 1 . 1 56 56 GLU H H 1 7.967428613 0.01068802307 . . . . . . . 56 GLU H . 53330 1 235 . 1 . 1 56 56 GLU C C 13 177.4509184 . . . . . . . . 56 GLU C . 53330 1 236 . 1 . 1 56 56 GLU CA C 13 54.48869821 0.0130918662 . . . . . . . 56 GLU CA . 53330 1 237 . 1 . 1 56 56 GLU CB C 13 29.62288029 . . . . . . . . 56 GLU CB . 53330 1 238 . 1 . 1 56 56 GLU N N 15 133.242946 0.1189335737 . . . . . . . 56 GLU N . 53330 1 239 . 2 . 1 1 1 MET C C 13 168.258839 . . . . . . . . 1 MET C . 53330 1 240 . 2 . 1 1 1 MET CA C 13 51.54752746 . . . . . . . . 1 MET CA . 53330 1 241 . 2 . 1 1 1 MET CB C 13 28.58782669 . . . . . . . . 1 MET CB . 53330 1 242 . 2 . 1 2 2 GLN H H 1 8.309360861 0.004693901943 . . . . . . . 2 GLN H . 53330 1 243 . 2 . 1 2 2 GLN C C 13 171.7579202 0.03142936954 . . . . . . . 2 GLN C . 53330 1 244 . 2 . 1 2 2 GLN CA C 13 53.02663355 0.00186330427 . . . . . . . 2 GLN CA . 53330 1 245 . 2 . 1 2 2 GLN CB C 13 26.86849859 0.03554620508 . . . . . . . 2 GLN CB . 53330 1 246 . 2 . 1 2 2 GLN N N 15 125.5791833 0.06033588784 . . . . . . . 2 GLN N . 53330 1 247 . 2 . 1 3 3 TYR H H 1 8.874761414 0.007780089604 . . . . . . . 3 TYR H . 53330 1 248 . 2 . 1 3 3 TYR C C 13 172.2792728 . . . . . . . . 3 TYR C . 53330 1 249 . 2 . 1 3 3 TYR CA C 13 54.15026914 . . . . . . . . 3 TYR CA . 53330 1 250 . 2 . 1 3 3 TYR CB C 13 39.92136327 . . . . . . . . 3 TYR CB . 53330 1 251 . 2 . 1 3 3 TYR N N 15 123.6009067 0.09487397978 . . . . . . . 3 TYR N . 53330 1 252 . 2 . 1 18 18 THR H H 1 9.094892908 0.009947262167 . . . . . . . 18 THR H . 53330 1 253 . 2 . 1 18 18 THR C C 13 168.5633934 . . . . . . . . 18 THR C . 53330 1 254 . 2 . 1 18 18 THR CA C 13 59.22659149 . . . . . . . . 18 THR CA . 53330 1 255 . 2 . 1 18 18 THR CB C 13 66.7741894 . . . . . . . . 18 THR CB . 53330 1 256 . 2 . 1 18 18 THR N N 15 113.3296706 0.04592408847 . . . . . . . 18 THR N . 53330 1 257 . 2 . 1 21 21 VAL H H 1 9.171198862 0.01845469506 . . . . . . . 21 VAL H . 53330 1 258 . 2 . 1 21 21 VAL C C 13 172.430618 0.006863739218 . . . . . . . 21 VAL C . 53330 1 259 . 2 . 1 21 21 VAL CA C 13 60.3244499 . . . . . . . . 21 VAL CA . 53330 1 260 . 2 . 1 21 21 VAL CB C 13 28.42702175 . . . . . . . . 21 VAL CB . 53330 1 261 . 2 . 1 21 21 VAL N N 15 114.7345816 0.08565509157 . . . . . . . 21 VAL N . 53330 1 stop_ save_