################################### # 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 13 170.6988603 0.08468540301 . 6 . . . . . 1 MET C . 53330 1 2 . 1 . 1 1 1 MET CA C 13 54.18590631 . . 6 . . . . . 1 MET CA . 53330 1 3 . 1 . 1 1 1 MET CB C 13 31.51360295 . . 6 . . . . . 1 MET CB . 53330 1 4 . 1 . 1 2 2 GLN H H 1 8.100365594 0.007432135854 . 6 . . . . . 2 GLN H . 53330 1 5 . 1 . 1 2 2 GLN C C 13 174.2225162 0.02901565591 . 6 . . . . . 2 GLN C . 53330 1 6 . 1 . 1 2 2 GLN CA C 13 55.11596496 0.01052275498 . 6 . . . . . 2 GLN CA . 53330 1 7 . 1 . 1 2 2 GLN CB C 13 29.22965846 0.04581873549 . 6 . . . . . 2 GLN CB . 53330 1 8 . 1 . 1 2 2 GLN N N 15 123.3804611 0.1289993746 . 6 . . . . . 2 GLN N . 53330 1 9 . 1 . 1 3 3 TYR H H 1 8.651509688 0.006422972317 . 6 . . . . . 3 TYR H . 53330 1 10 . 1 . 1 3 3 TYR HE1 H 1 7.259989937 . . 3 . . . . . 3 TYR HE1 . 53330 1 11 . 1 . 1 3 3 TYR HE2 H 1 6.585179674 . . 3 . . . . . 3 TYR HE2 . 53330 1 12 . 1 . 1 3 3 TYR C C 13 174.8164902 0.07553149399 . 6 . . . . . 3 TYR C . 53330 1 13 . 1 . 1 3 3 TYR CA C 13 56.80871665 0.05004279136 . 6 . . . . . 3 TYR CA . 53330 1 14 . 1 . 1 3 3 TYR CB C 13 43.3137479 0.08509620795 . 6 . . . . . 3 TYR CB . 53330 1 15 . 1 . 1 3 3 TYR CE1 C 13 117.2716305 . . 3 . . . . . 3 TYR CE1 . 53330 1 16 . 1 . 1 3 3 TYR CE2 C 13 118.9087242 . . 3 . . . . . 3 TYR CE2 . 53330 1 17 . 1 . 1 3 3 TYR N N 15 119.8347287 0.06465205586 . 6 . . . . . 3 TYR N . 53330 1 18 . 1 . 1 4 4 LYS H H 1 9.195566694 0.0113128236 . 1 . . . . . 4 LYS H . 53330 1 19 . 1 . 1 4 4 LYS C C 13 172.8479014 0.02802711326 . 1 . . . . . 4 LYS C . 53330 1 20 . 1 . 1 4 4 LYS CA C 13 54.56458021 0.01924638834 . 1 . . . . . 4 LYS CA . 53330 1 21 . 1 . 1 4 4 LYS CB C 13 34.74995508 0.08817776767 . 1 . . . . . 4 LYS CB . 53330 1 22 . 1 . 1 4 4 LYS N N 15 122.3320984 0.0614794817 . 1 . . . . . 4 LYS N . 53330 1 23 . 1 . 1 5 5 LEU H H 1 8.73442131 0.01416559735 . 1 . . . . . 5 LEU H . 53330 1 24 . 1 . 1 5 5 LEU C C 13 174.5035453 0.00818336078 . 1 . . . . . 5 LEU C . 53330 1 25 . 1 . 1 5 5 LEU CA C 13 52.65698295 0.06065158216 . 1 . . . . . 5 LEU CA . 53330 1 26 . 1 . 1 5 5 LEU CB C 13 42.11387805 0.1102956179 . 1 . . . . . 5 LEU CB . 53330 1 27 . 1 . 1 5 5 LEU N N 15 126.8393148 0.05661222852 . 1 . . . . . 5 LEU N . 53330 1 28 . 1 . 1 6 6 ILE H H 1 9.28281156 0.009838628684 . 1 . . . . . 6 ILE H . 53330 1 29 . 1 . 1 6 6 ILE C C 13 174.6865183 0.002507587555 . 1 . . . . . 6 ILE C . 53330 1 30 . 1 . 1 6 6 ILE CA C 13 59.48911813 0.02023196092 . 1 . . . . . 6 ILE CA . 53330 1 31 . 1 . 1 6 6 ILE CB C 13 37.17564709 0.07098835745 . 1 . . . . . 6 ILE CB . 53330 1 32 . 1 . 1 6 6 ILE N N 15 125.8932336 0.07193674922 . 1 . . . . . 6 ILE N . 53330 1 33 . 1 . 1 7 7 LEU H H 1 8.95451475 0.01378276551 . 1 . . . . . 7 LEU H . 53330 1 34 . 1 . 1 7 7 LEU C C 13 174.4897561 0.08208812298 . 1 . . . . . 7 LEU C . 53330 1 35 . 1 . 1 7 7 LEU CA C 13 53.71991626 0.02903555964 . 1 . . . . . 7 LEU CA . 53330 1 36 . 1 . 1 7 7 LEU CB C 13 41.50982688 0.0204686156 . 1 . . . . . 7 LEU CB . 53330 1 37 . 1 . 1 7 7 LEU N N 15 126.3998076 0.05467333534 . 1 . . . . . 7 LEU N . 53330 1 38 . 1 . 1 8 8 ASP H H 1 8.898327769 0.01116438407 . 1 . . . . . 8 ASP H . 53330 1 39 . 1 . 1 8 8 ASP C C 13 175.9702925 0.0525360687 . 1 . . . . . 8 ASP C . 53330 1 40 . 1 . 1 8 8 ASP CA C 13 51.60907847 0.004941383383 . 1 . . . . . 8 ASP CA . 53330 1 41 . 1 . 1 8 8 ASP CB C 13 39.74064831 0.03184923481 . 1 . . . . . 8 ASP CB . 53330 1 42 . 1 . 1 8 8 ASP N N 15 127.7635666 0.04599371858 . 1 . . . . . 8 ASP N . 53330 1 43 . 1 . 1 9 9 GLY H H 1 7.862657491 0.006066895601 . 1 . . . . . 9 GLY H . 53330 1 44 . 1 . 1 9 9 GLY C C 13 174.3313687 0.02955442664 . 1 . . . . . 9 GLY C . 53330 1 45 . 1 . 1 9 9 GLY CA C 13 44.46090964 0.0235847348 . 1 . . . . . 9 GLY CA . 53330 1 46 . 1 . 1 9 9 GLY N N 15 108.5814946 0.04047000086 . 1 . . . . . 9 GLY N . 53330 1 47 . 1 . 1 10 10 LYS H H 1 9.533428053 0.005317634678 . 1 . . . . . 10 LYS H . 53330 1 48 . 1 . 1 10 10 LYS C C 13 179.071745 0.003884706377 . 1 . . . . . 10 LYS C . 53330 1 49 . 1 . 1 10 10 LYS CA C 13 58.82372171 0.001415781959 . 1 . . . . . 10 LYS CA . 53330 1 50 . 1 . 1 10 10 LYS CB C 13 32.09189801 0.03219741526 . 1 . . . . . 10 LYS CB . 53330 1 51 . 1 . 1 10 10 LYS N N 15 120.5478157 0.07558087231 . 1 . . . . . 10 LYS N . 53330 1 52 . 1 . 1 11 11 THR H H 1 8.973091185 0.0072971919 . 1 . . . . . 11 THR H . 53330 1 53 . 1 . 1 11 11 THR C C 13 172.7220111 0.01857309327 . 1 . . . . . 11 THR C . 53330 1 54 . 1 . 1 11 11 THR CA C 13 60.44721494 0.006406646392 . 1 . . . . . 11 THR CA . 53330 1 55 . 1 . 1 11 11 THR CB C 13 69.3943228 0.1468322034 . 1 . . . . . 11 THR CB . 53330 1 56 . 1 . 1 11 11 THR N N 15 106.1206795 0.01610091181 . 1 . . . . . 11 THR N . 53330 1 57 . 1 . 1 12 12 LEU H H 1 6.780337127 0.008963000971 . 1 . . . . . 12 LEU H . 53330 1 58 . 1 . 1 12 12 LEU C C 13 173.8505686 0.0295971226 . 1 . . . . . 12 LEU C . 53330 1 59 . 1 . 1 12 12 LEU CA C 13 54.93188216 0.004354956507 . 1 . . . . . 12 LEU CA . 53330 1 60 . 1 . 1 12 12 LEU CB C 13 44.59121691 0.006887450719 . 1 . . . . . 12 LEU CB . 53330 1 61 . 1 . 1 12 12 LEU N N 15 122.2274507 0.05288192685 . 1 . . . . . 12 LEU N . 53330 1 62 . 1 . 1 13 13 LYS H H 1 8.980406658 0.01042290756 . 1 . . . . . 13 LYS H . 53330 1 63 . 1 . 1 13 13 LYS C C 13 175.6038785 0.0008270242557 . 1 . . . . . 13 LYS C . 53330 1 64 . 1 . 1 13 13 LYS CA C 13 53.22962274 0.0345970067 . 1 . . . . . 13 LYS CA . 53330 1 65 . 1 . 1 13 13 LYS CB C 13 35.85298914 0.0005531111664 . 1 . . . . . 13 LYS CB . 53330 1 66 . 1 . 1 13 13 LYS N N 15 121.1014859 0.03744286766 . 1 . . . . . 13 LYS N . 53330 1 67 . 1 . 1 14 14 GLY H H 1 8.623254066 0.004144217668 . 1 . . . . . 14 GLY H . 53330 1 68 . 1 . 1 14 14 GLY C C 13 171.1165582 0.03959489862 . 1 . . . . . 14 GLY C . 53330 1 69 . 1 . 1 14 14 GLY CA C 13 45.69902388 0.009398263192 . 1 . . . . . 14 GLY CA . 53330 1 70 . 1 . 1 14 14 GLY N N 15 107.3128322 0.08780535978 . 1 . . . . . 14 GLY N . 53330 1 71 . 1 . 1 15 15 GLU H H 1 8.440177887 0.003143611533 . 1 . . . . . 15 GLU H . 53330 1 72 . 1 . 1 15 15 GLU C C 13 174.9490675 0.0522613966 . 1 . . . . . 15 GLU C . 53330 1 73 . 1 . 1 15 15 GLU CA C 13 53.93519515 0.01076693425 . 1 . . . . . 15 GLU CA . 53330 1 74 . 1 . 1 15 15 GLU CB C 13 33.40635779 0.006386264234 . 1 . . . . . 15 GLU CB . 53330 1 75 . 1 . 1 15 15 GLU N N 15 117.3776068 0.04954085416 . 1 . . . . . 15 GLU N . 53330 1 76 . 1 . 1 16 16 THR H H 1 8.89334177 0.007084332788 . 1 . . . . . 16 THR H . 53330 1 77 . 1 . 1 16 16 THR C C 13 171.8629652 0.0340348826 . 1 . . . . . 16 THR C . 53330 1 78 . 1 . 1 16 16 THR CA C 13 60.29041654 0.02545744554 . 1 . . . . . 16 THR CA . 53330 1 79 . 1 . 1 16 16 THR CB C 13 69.21832514 0.0952293814 . 1 . . . . . 16 THR CB . 53330 1 80 . 1 . 1 16 16 THR N N 15 115.4809758 0.07157867104 . 1 . . . . . 16 THR N . 53330 1 81 . 1 . 1 17 17 THR H H 1 8.196828518 0.01442111462 . 1 . . . . . 17 THR H . 53330 1 82 . 1 . 1 17 17 THR C C 13 174.1463024 0.0217449208 . 1 . . . . . 17 THR C . 53330 1 83 . 1 . 1 17 17 THR CA C 13 59.99613317 0.09548053633 . 1 . . . . . 17 THR CA . 53330 1 84 . 1 . 1 17 17 THR CB C 13 72.79614079 0.2500720682 . 1 . . . . . 17 THR CB . 53330 1 85 . 1 . 1 17 17 THR N N 15 111.8203415 0.06485648807 . 1 . . . . . 17 THR N . 53330 1 86 . 1 . 1 18 18 THR H H 1 8.989133828 0.004979822485 . 6 . . . . . 18 THR H . 53330 1 87 . 1 . 1 18 18 THR C C 13 171.4981886 0.09209399442 . 6 . . . . . 18 THR C . 53330 1 88 . 1 . 1 18 18 THR CA C 13 62.15068233 0.08178996842 . 6 . . . . . 18 THR CA . 53330 1 89 . 1 . 1 18 18 THR CB C 13 69.4017359 0.08789288351 . 6 . . . . . 18 THR CB . 53330 1 90 . 1 . 1 18 18 THR N N 15 111.7660148 0.05528304292 . 6 . . . . . 18 THR N . 53330 1 91 . 1 . 1 19 19 GLU H H 1 7.777843757 0.008138740706 . 1 . . . . . 19 GLU H . 53330 1 92 . 1 . 1 19 19 GLU C C 13 175.4116742 0.007502355278 . 1 . . . . . 19 GLU C . 53330 1 93 . 1 . 1 19 19 GLU CA C 13 54.12556961 0.0537174009 . 1 . . . . . 19 GLU CA . 53330 1 94 . 1 . 1 19 19 GLU CB C 13 31.0569014 0.1090561084 . 1 . . . . . 19 GLU CB . 53330 1 95 . 1 . 1 19 19 GLU N N 15 124.6750894 0.0419448869 . 1 . . . . . 19 GLU N . 53330 1 96 . 1 . 1 20 20 ALA H H 1 9.51014005 0.05181881429 . 1 . . . . . 20 ALA H . 53330 1 97 . 1 . 1 20 20 ALA C C 13 177.5469425 0.1205424267 . 1 . . . . . 20 ALA C . 53330 1 98 . 1 . 1 20 20 ALA CA C 13 50.64361103 0.02617849819 . 1 . . . . . 20 ALA CA . 53330 1 99 . 1 . 1 20 20 ALA CB C 13 22.49981192 0.1905504527 . 1 . . . . . 20 ALA CB . 53330 1 100 . 1 . 1 20 20 ALA N N 15 126.1455023 0.1577422256 . 1 . . . . . 20 ALA N . 53330 1 101 . 1 . 1 21 21 VAL H H 1 8.613154331 0.004596873458 . 6 . . . . . 21 VAL H . 53330 1 102 . 1 . 1 21 21 VAL C C 13 174.2837781 0.007917079308 . 6 . . . . . 21 VAL C . 53330 1 103 . 1 . 1 21 21 VAL CA C 13 63.4264965 0.2067942074 . 6 . . . . . 21 VAL CA . 53330 1 104 . 1 . 1 21 21 VAL CB C 13 30.96837862 0.04510282339 . 6 . . . . . 21 VAL CB . 53330 1 105 . 1 . 1 21 21 VAL N N 15 117.1379371 0.05648192713 . 6 . . . . . 21 VAL N . 53330 1 106 . 1 . 1 22 22 ASP H H 1 7.243409265 0.02192107943 . 1 . . . . . 22 ASP H . 53330 1 107 . 1 . 1 22 22 ASP C C 13 175.673252 0.09020865158 . 1 . . . . . 22 ASP C . 53330 1 108 . 1 . 1 22 22 ASP CA C 13 52.53140046 0.03279170226 . 1 . . . . . 22 ASP CA . 53330 1 109 . 1 . 1 22 22 ASP CB C 13 41.50827315 0.02801507789 . 1 . . . . . 22 ASP CB . 53330 1 110 . 1 . 1 22 22 ASP N N 15 114.2657495 0.05855792476 . 1 . . . . . 22 ASP N . 53330 1 111 . 1 . 1 23 23 ALA H H 1 9.542038841 0.009779257732 . 1 . . . . . 23 ALA H . 53330 1 112 . 1 . 1 23 23 ALA C C 13 179.1680669 0.02242687548 . 1 . . . . . 23 ALA C . 53330 1 113 . 1 . 1 23 23 ALA CA C 13 54.06206885 0.0147940883 . 1 . . . . . 23 ALA CA . 53330 1 114 . 1 . 1 23 23 ALA CB C 13 16.73481063 0.07032254536 . 1 . . . . . 23 ALA CB . 53330 1 115 . 1 . 1 23 23 ALA N N 15 122.137552 0.07222530412 . 1 . . . . . 23 ALA N . 53330 1 116 . 1 . 1 24 24 ALA H H 1 7.887259937 0.03586496554 . 1 . . . . . 24 ALA H . 53330 1 117 . 1 . 1 24 24 ALA C C 13 181.0612434 0.01954088625 . 1 . . . . . 24 ALA C . 53330 1 118 . 1 . 1 24 24 ALA CA C 13 54.2085885 0.006685398579 . 1 . . . . . 24 ALA CA . 53330 1 119 . 1 . 1 24 24 ALA N N 15 120.295236 0.04550856638 . 1 . . . . . 24 ALA N . 53330 1 120 . 1 . 1 25 25 THR H H 1 8.292771484 0.01187888818 . 1 . . . . . 25 THR H . 53330 1 121 . 1 . 1 25 25 THR C C 13 175.5720273 0.05999838147 . 1 . . . . . 25 THR C . 53330 1 122 . 1 . 1 25 25 THR CA C 13 67.08217357 0.1800197723 . 1 . . . . . 25 THR CA . 53330 1 123 . 1 . 1 25 25 THR N N 15 116.7254374 0.05822198666 . 1 . . . . . 25 THR N . 53330 1 124 . 1 . 1 26 26 ALA H H 1 7.45621836 0.01611027965 . 1 . . . . . 26 ALA H . 53330 1 125 . 1 . 1 26 26 ALA C C 13 177.2200477 0.001051741507 . 1 . . . . . 26 ALA C . 53330 1 126 . 1 . 1 26 26 ALA CA C 13 54.60212164 0.02904552331 . 1 . . . . . 26 ALA CA . 53330 1 127 . 1 . 1 26 26 ALA N N 15 123.3648403 0.02935339968 . 1 . . . . . 26 ALA N . 53330 1 128 . 1 . 1 27 27 GLU H H 1 8.485267137 0.00875565043 . 1 . . . . . 27 GLU H . 53330 1 129 . 1 . 1 27 27 GLU C C 13 177.2797928 0.0001488954091 . 1 . . . . . 27 GLU C . 53330 1 130 . 1 . 1 27 27 GLU CA C 13 59.20898276 0.01640298655 . 1 . . . . . 27 GLU CA . 53330 1 131 . 1 . 1 27 27 GLU CB C 13 28.02725132 0.03098241937 . 1 . . . . . 27 GLU CB . 53330 1 132 . 1 . 1 27 27 GLU N N 15 116.2323714 0.07010392306 . 1 . . . . . 27 GLU N . 53330 1 133 . 1 . 1 28 28 LYS H H 1 6.878143246 0.005031130846 . 1 . . . . . 28 LYS H . 53330 1 134 . 1 . 1 28 28 LYS C C 13 179.3298544 0.0500420391 . 1 . . . . . 28 LYS C . 53330 1 135 . 1 . 1 28 28 LYS CA C 13 59.08329414 0.02928690315 . 1 . . . . . 28 LYS CA . 53330 1 136 . 1 . 1 28 28 LYS CB C 13 31.18120098 0.06762182101 . 1 . . . . . 28 LYS CB . 53330 1 137 . 1 . 1 28 28 LYS N N 15 116.0468836 0.04836518972 . 1 . . . . . 28 LYS N . 53330 1 138 . 1 . 1 29 29 VAL H H 1 7.504728758 0.02214785767 . 1 . . . . . 29 VAL H . 53330 1 139 . 1 . 1 29 29 VAL C C 13 178.6742216 0.005918638035 . 1 . . . . . 29 VAL C . 53330 1 140 . 1 . 1 29 29 VAL CA C 13 65.78722817 0.02018360913 . 1 . . . . . 29 VAL CA . 53330 1 141 . 1 . 1 29 29 VAL CB C 13 30.79441838 . . 1 . . . . . 29 VAL CB . 53330 1 142 . 1 . 1 29 29 VAL N N 15 119.5395256 0.1242269658 . 1 . . . . . 29 VAL N . 53330 1 143 . 1 . 1 30 30 PHE H H 1 8.635788816 0.01318428041 . 1 . . . . . 30 PHE H . 53330 1 144 . 1 . 1 30 30 PHE C C 13 178.5492458 0.01535520917 . 1 . . . . . 30 PHE C . 53330 1 145 . 1 . 1 30 30 PHE CA C 13 57.1733477 0.02111517173 . 1 . . . . . 30 PHE CA . 53330 1 146 . 1 . 1 30 30 PHE CB C 13 37.26302684 0.1092580352 . 1 . . . . . 30 PHE CB . 53330 1 147 . 1 . 1 30 30 PHE N N 15 118.3755438 0.01784011603 . 1 . . . . . 30 PHE N . 53330 1 148 . 1 . 1 31 31 LYS H H 1 8.850857374 0.008305538618 . 1 . . . . . 31 LYS H . 53330 1 149 . 1 . 1 31 31 LYS CA C 13 59.48222139 . . 1 . . . . . 31 LYS CA . 53330 1 150 . 1 . 1 31 31 LYS CB C 13 31.17817935 . . 1 . . . . . 31 LYS CB . 53330 1 151 . 1 . 1 31 31 LYS N N 15 120.2329669 0.09165345038 . 1 . . . . . 31 LYS N . 53330 1 152 . 1 . 1 33 33 TYR HE1 H 1 6.698081766 . . 3 . . . . . 33 TYR HE# . 53330 1 153 . 1 . 1 33 33 TYR HE2 H 1 6.698081766 . . 3 . . . . . 33 TYR HE# . 53330 1 154 . 1 . 1 33 33 TYR CE1 C 13 118.2010268 . . 3 . . . . . 33 TYR CE# . 53330 1 155 . 1 . 1 33 33 TYR CE2 C 13 118.2010268 . . 3 . . . . . 33 TYR CE# . 53330 1 156 . 1 . 1 41 41 GLY H H 1 7.597465081 0.005300102148 . 1 . . . . . 41 GLY H . 53330 1 157 . 1 . 1 41 41 GLY C C 13 171.9338095 0.002524374294 . 1 . . . . . 41 GLY C . 53330 1 158 . 1 . 1 41 41 GLY CA C 13 44.30395612 0.003000210745 . 1 . . . . . 41 GLY CA . 53330 1 159 . 1 . 1 41 41 GLY N N 15 104.3398144 0.05956130613 . 1 . . . . . 41 GLY N . 53330 1 160 . 1 . 1 42 42 GLU H H 1 8.388039439 0.01445296961 . 1 . . . . . 42 GLU H . 53330 1 161 . 1 . 1 42 42 GLU C C 13 176.2592224 0.03575067244 . 1 . . . . . 42 GLU C . 53330 1 162 . 1 . 1 42 42 GLU CA C 13 54.95458796 0.008371690345 . 1 . . . . . 42 GLU CA . 53330 1 163 . 1 . 1 42 42 GLU CB C 13 30.55934246 0.01287520034 . 1 . . . . . 42 GLU CB . 53330 1 164 . 1 . 1 42 42 GLU N N 15 119.1654626 0.0841460157 . 1 . . . . . 42 GLU N . 53330 1 165 . 1 . 1 43 43 TRP H H 1 8.845764196 0.008584970782 . 1 . . . . . 43 TRP H . 53330 1 166 . 1 . 1 43 43 TRP C C 13 176.2858161 0.05584443768 . 1 . . . . . 43 TRP C . 53330 1 167 . 1 . 1 43 43 TRP CA C 13 57.62167801 0.01114474568 . 1 . . . . . 43 TRP CA . 53330 1 168 . 1 . 1 43 43 TRP CB C 13 28.72079254 0.01293964151 . 1 . . . . . 43 TRP CB . 53330 1 169 . 1 . 1 43 43 TRP N N 15 131.7950732 0.04872114969 . 1 . . . . . 43 TRP N . 53330 1 170 . 1 . 1 44 44 THR H H 1 9.564082168 0.007148340757 . 1 . . . . . 44 THR H . 53330 1 171 . 1 . 1 44 44 THR C C 13 172.797457 0.006820336542 . 1 . . . . . 44 THR C . 53330 1 172 . 1 . 1 44 44 THR CA C 13 60.26933795 0.02758797175 . 1 . . . . . 44 THR CA . 53330 1 173 . 1 . 1 44 44 THR CB C 13 72.14931664 0.1038790573 . 1 . . . . . 44 THR CB . 53330 1 174 . 1 . 1 44 44 THR N N 15 114.837906 0.0373273884 . 1 . . . . . 44 THR N . 53330 1 175 . 1 . 1 45 45 TYR H H 1 8.73376316 0.007222046888 . 1 . . . . . 45 TYR H . 53330 1 176 . 1 . 1 45 45 TYR HE1 H 1 6.435518486 . . 3 . . . . . 45 TYR HE1 . 53330 1 177 . 1 . 1 45 45 TYR HE2 H 1 6.145305828 . . 3 . . . . . 45 TYR HE2 . 53330 1 178 . 1 . 1 45 45 TYR C C 13 172.8500245 0.01597999667 . 1 . . . . . 45 TYR C . 53330 1 179 . 1 . 1 45 45 TYR CA C 13 56.84805238 0.01690242975 . 1 . . . . . 45 TYR CA . 53330 1 180 . 1 . 1 45 45 TYR CB C 13 41.53327382 0.01119974919 . 1 . . . . . 45 TYR CB . 53330 1 181 . 1 . 1 45 45 TYR CE1 C 13 115.8603932 . . 3 . . . . . 45 TYR CE1 . 53330 1 182 . 1 . 1 45 45 TYR CE2 C 13 118.2076123 . . 3 . . . . . 45 TYR CE2 . 53330 1 183 . 1 . 1 45 45 TYR N N 15 121.2910774 0.06803349955 . 1 . . . . . 45 TYR N . 53330 1 184 . 1 . 1 46 46 ASP H H 1 7.784336228 0.007837821281 . 1 . . . . . 46 ASP H . 53330 1 185 . 1 . 1 46 46 ASP C C 13 174.8810034 0.002986808083 . 1 . . . . . 46 ASP C . 53330 1 186 . 1 . 1 46 46 ASP CA C 13 51.50798733 0.003857154666 . 1 . . . . . 46 ASP CA . 53330 1 187 . 1 . 1 46 46 ASP CB C 13 43.08011301 0.02911196226 . 1 . . . . . 46 ASP CB . 53330 1 188 . 1 . 1 46 46 ASP N N 15 127.5983142 0.06081685389 . 1 . . . . . 46 ASP N . 53330 1 189 . 1 . 1 47 47 ASP H H 1 8.890715008 0.005992886918 . 1 . . . . . 47 ASP H . 53330 1 190 . 1 . 1 47 47 ASP C C 13 178.3906936 0.02120965376 . 1 . . . . . 47 ASP C . 53330 1 191 . 1 . 1 47 47 ASP CA C 13 56.55704093 0.09870965102 . 1 . . . . . 47 ASP CA . 53330 1 192 . 1 . 1 47 47 ASP CB C 13 42.58643644 0.07390612395 . 1 . . . . . 47 ASP CB . 53330 1 193 . 1 . 1 47 47 ASP N N 15 125.2237425 0.05640767749 . 1 . . . . . 47 ASP N . 53330 1 194 . 1 . 1 48 48 ALA H H 1 8.198797015 0.01004669243 . 1 . . . . . 48 ALA H . 53330 1 195 . 1 . 1 48 48 ALA C C 13 179.1043983 0.003612442278 . 1 . . . . . 48 ALA C . 53330 1 196 . 1 . 1 48 48 ALA CA C 13 54.4798188 0.01098631666 . 1 . . . . . 48 ALA CA . 53330 1 197 . 1 . 1 48 48 ALA CB C 13 17.64132495 0.0235116301 . 1 . . . . . 48 ALA CB . 53330 1 198 . 1 . 1 48 48 ALA N N 15 118.1652922 0.04947435634 . 1 . . . . . 48 ALA N . 53330 1 199 . 1 . 1 49 49 THR H H 1 6.897924819 0.007870898356 . 1 . . . . . 49 THR H . 53330 1 200 . 1 . 1 49 49 THR C C 13 174.9017102 0.04207444218 . 1 . . . . . 49 THR C . 53330 1 201 . 1 . 1 49 49 THR CA C 13 59.87791451 0.009970567558 . 1 . . . . . 49 THR CA . 53330 1 202 . 1 . 1 49 49 THR CB C 13 69.90953736 0.1473440076 . 1 . . . . . 49 THR CB . 53330 1 203 . 1 . 1 49 49 THR N N 15 101.8568003 0.07148714856 . 1 . . . . . 49 THR N . 53330 1 204 . 1 . 1 50 50 LYS H H 1 7.832496301 0.01286412866 . 1 . . . . . 50 LYS H . 53330 1 205 . 1 . 1 50 50 LYS C C 13 174.9519544 0.02342546376 . 1 . . . . . 50 LYS C . 53330 1 206 . 1 . 1 50 50 LYS CA C 13 55.57800712 0.04709179557 . 1 . . . . . 50 LYS CA . 53330 1 207 . 1 . 1 50 50 LYS CB C 13 28.67729137 0.0007781357863 . 1 . . . . . 50 LYS CB . 53330 1 208 . 1 . 1 50 50 LYS N N 15 123.2502639 0.06856919582 . 1 . . . . . 50 LYS N . 53330 1 209 . 1 . 1 51 51 THR H H 1 7.566396442 0.01129788241 . 1 . . . . . 51 THR H . 53330 1 210 . 1 . 1 51 51 THR C C 13 174.8706802 0.003673102845 . 1 . . . . . 51 THR C . 53330 1 211 . 1 . 1 51 51 THR CA C 13 61.91742476 0.04605095112 . 1 . . . . . 51 THR CA . 53330 1 212 . 1 . 1 51 51 THR CB C 13 71.87149978 0.1588972305 . 1 . . . . . 51 THR CB . 53330 1 213 . 1 . 1 51 51 THR N N 15 110.9738495 0.03965772423 . 1 . . . . . 51 THR N . 53330 1 214 . 1 . 1 52 52 PHE H H 1 10.37646364 0.009555707751 . 1 . . . . . 52 PHE H . 53330 1 215 . 1 . 1 52 52 PHE C C 13 174.5920161 0.1259721246 . 1 . . . . . 52 PHE C . 53330 1 216 . 1 . 1 52 52 PHE CA C 13 56.89064117 0.03426478074 . 1 . . . . . 52 PHE CA . 53330 1 217 . 1 . 1 52 52 PHE CB C 13 41.64899874 0.03778416396 . 1 . . . . . 52 PHE CB . 53330 1 218 . 1 . 1 52 52 PHE N N 15 130.1576872 0.06161203836 . 1 . . . . . 52 PHE N . 53330 1 219 . 1 . 1 53 53 THR H H 1 9.079055264 0.007144054411 . 1 . . . . . 53 THR H . 53330 1 220 . 1 . 1 53 53 THR C C 13 172.6548029 0.00279587709 . 1 . . . . . 53 THR C . 53330 1 221 . 1 . 1 53 53 THR CA C 13 61.50160873 0.1553558096 . 1 . . . . . 53 THR CA . 53330 1 222 . 1 . 1 53 53 THR CB C 13 70.38733081 0.0950292514 . 1 . . . . . 53 THR CB . 53330 1 223 . 1 . 1 53 53 THR N N 15 117.9409519 0.07501192385 . 1 . . . . . 53 THR N . 53330 1 224 . 1 . 1 54 54 VAL H H 1 8.327949009 0.01999361332 . 1 . . . . . 54 VAL H . 53330 1 225 . 1 . 1 54 54 VAL C C 13 173.4883285 0.1011560017 . 1 . . . . . 54 VAL C . 53330 1 226 . 1 . 1 54 54 VAL CA C 13 58.45207511 0.04282325512 . 1 . . . . . 54 VAL CA . 53330 1 227 . 1 . 1 54 54 VAL CB C 13 31.35754813 0.07296737219 . 1 . . . . . 54 VAL CB . 53330 1 228 . 1 . 1 54 54 VAL N N 15 124.270527 0.1375387366 . 1 . . . . . 54 VAL N . 53330 1 229 . 1 . 1 55 55 THR H H 1 8.111385375 0.006346760085 . 1 . . . . . 55 THR H . 53330 1 230 . 1 . 1 55 55 THR C C 13 174.1408425 0.005102016055 . 1 . . . . . 55 THR C . 53330 1 231 . 1 . 1 55 55 THR CA C 13 61.17715863 0.03754950714 . 1 . . . . . 55 THR CA . 53330 1 232 . 1 . 1 55 55 THR CB C 13 70.25052918 0.1172766651 . 1 . . . . . 55 THR CB . 53330 1 233 . 1 . 1 55 55 THR N N 15 122.9436539 0.1014683956 . 1 . . . . . 55 THR N . 53330 1 234 . 1 . 1 56 56 GLU H H 1 7.967428613 0.01068802307 . 1 . . . . . 56 GLU H . 53330 1 235 . 1 . 1 56 56 GLU C C 13 180.1113156 . . 1 . . . . . 56 GLU C . 53330 1 236 . 1 . 1 56 56 GLU CA C 13 57.14845075 0.01326352759 . 1 . . . . . 56 GLU CA . 53330 1 237 . 1 . 1 56 56 GLU CB C 13 32.28308406 . . 1 . . . . . 56 GLU CB . 53330 1 238 . 1 . 1 56 56 GLU N N 15 133.242946 0.1189335737 . 1 . . . . . 56 GLU N . 53330 1 239 . 2 . 1 1 1 MET C C 13 170.9189348 . . 6 . . . . . 1 MET C . 53330 1 240 . 2 . 1 1 1 MET CA C 13 54.20710833 . . 6 . . . . . 1 MET CA . 53330 1 241 . 2 . 1 1 1 MET CB C 13 31.24766916 . . 6 . . . . . 1 MET CB . 53330 1 242 . 2 . 1 2 2 GLN H H 1 8.309360861 0.00469390194 . 6 . . . . . 2 GLN H . 53330 1 243 . 2 . 1 2 2 GLN C C 13 174.4181667 0.03127867368 . 6 . . . . . 2 GLN C . 53330 1 244 . 2 . 1 2 2 GLN CA C 13 55.68638608 0.002034965577 . 6 . . . . . 2 GLN CA . 53330 1 245 . 2 . 1 2 2 GLN CB C 13 29.5285217 0.03536555628 . 6 . . . . . 2 GLN CB . 53330 1 246 . 2 . 1 2 2 GLN N N 15 125.5791833 0.06033588784 . 6 . . . . . 2 GLN N . 53330 1 247 . 2 . 1 3 3 TYR H H 1 8.874761414 0.007780089604 . 6 . . . . . 3 TYR H . 53330 1 248 . 2 . 1 3 3 TYR C C 13 174.93967 . . 6 . . . . . 3 TYR C . 53330 1 249 . 2 . 1 3 3 TYR CA C 13 56.81019333 . . 6 . . . . . 3 TYR CA . 53330 1 250 . 2 . 1 3 3 TYR CB C 13 42.58156703 . . 6 . . . . . 3 TYR CB . 53330 1 251 . 2 . 1 3 3 TYR N N 15 123.6009067 0.09487397973 . 6 . . . . . 3 TYR N . 53330 1 252 . 2 . 1 18 18 THR H H 1 9.094892908 0.00994726217 . 6 . . . . . 18 THR H . 53330 1 253 . 2 . 1 18 18 THR C C 13 171.2237906 . . 6 . . . . . 18 THR C . 53330 1 254 . 2 . 1 18 18 THR CA C 13 61.88651568 . . 6 . . . . . 18 THR CA . 53330 1 255 . 2 . 1 18 18 THR CB C 13 69.43439316 . . 6 . . . . . 18 THR CB . 53330 1 256 . 2 . 1 18 18 THR N N 15 113.3296706 0.04592408849 . 6 . . . . . 18 THR N . 53330 1 257 . 2 . 1 21 21 VAL H H 1 9.171198862 0.01845469506 . 6 . . . . . 21 VAL H . 53330 1 258 . 2 . 1 21 21 VAL C C 13 175.0908645 0.007014435572 . 6 . . . . . 21 VAL C . 53330 1 259 . 2 . 1 21 21 VAL CA C 13 62.9843741 . . 6 . . . . . 21 VAL CA . 53330 1 260 . 2 . 1 21 21 VAL CB C 13 31.08722552 . . 6 . . . . . 21 VAL CB . 53330 1 261 . 2 . 1 21 21 VAL N N 15 114.7345816 0.08565509156 . 6 . . . . . 21 VAL N . 53330 1 stop_ save_