################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19318 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 'Minimum digital resolution' _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' 1 $sample_1 . 19318 1 2 '3D CBCA(CO)NH' 1 $sample_1 . 19318 1 3 '3D HNCACB' 1 $sample_1 . 19318 1 4 '3D HNCO' 1 $sample_1 . 19318 1 5 '3D HBHA(CO)NH' 1 $sample_1 . 19318 1 6 '3D HCACO' 1 $sample_1 . 19318 1 7 '3D HCA(CO)N' 1 $sample_1 . 19318 1 8 '3D HBHANH' 1 $sample_1 . 19318 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2 2 PRO HA H 1 4.46 0.01 . 1 . . . . 2 P HA . 19318 1 2 . 1 1 2 2 PRO C C 13 177.11 0.1 . 1 . . . . 2 P C . 19318 1 3 . 1 1 2 2 PRO CA C 13 63.1 0.1 . 1 . . . . 2 P CA . 19318 1 4 . 1 1 2 2 PRO CB C 13 32.4 0.1 . 1 . . . . 2 P CB . 19318 1 5 . 1 1 3 3 LEU H H 1 8.642 0.01 . 1 . . . . 3 L HN . 19318 1 6 . 1 1 3 3 LEU HA H 1 4.361 0.01 . 1 . . . . 3 L HA . 19318 1 7 . 1 1 3 3 LEU C C 13 178.085 0.1 . 1 . . . . 3 L C . 19318 1 8 . 1 1 3 3 LEU CA C 13 55.545 0.1 . 1 . . . . 3 L CA . 19318 1 9 . 1 1 3 3 LEU CB C 13 42.33 0.1 . 1 . . . . 3 L CB . 19318 1 10 . 1 1 3 3 LEU N N 15 122.74 0.1 . 1 . . . . 3 L N . 19318 1 11 . 1 1 4 4 GLY H H 1 8.529 0.01 . 1 . . . . 4 G HN . 19318 1 12 . 1 1 4 4 GLY HA2 H 1 4.00 0.01 . 1 . . . . 4 G HA . 19318 1 13 . 1 1 4 4 GLY HA3 H 1 4.00 0.01 . 1 . . . . 4 G HA . 19318 1 14 . 1 1 4 4 GLY C C 13 174.33 0.1 . 1 . . . . 4 G C . 19318 1 15 . 1 1 4 4 GLY CA C 13 45.32 0.1 . 1 . . . . 4 G CA . 19318 1 16 . 1 1 4 4 GLY N N 15 110.06 0.1 . 1 . . . . 4 G N . 19318 1 17 . 1 1 5 5 SER H H 1 8.336 0.01 . 1 . . . . 5 S HN . 19318 1 18 . 1 1 5 5 SER HA H 1 4.451 0.01 . 1 . . . . 5 S HA . 19318 1 19 . 1 1 5 5 SER C C 13 174.77 0.1 . 1 . . . . 5 S C . 19318 1 20 . 1 1 5 5 SER CA C 13 58.61 0.1 . 1 . . . . 5 S CA . 19318 1 21 . 1 1 5 5 SER CB C 13 63.965 0.1 . 1 . . . . 5 S CB . 19318 1 22 . 1 1 5 5 SER N N 15 115.81 0.1 . 1 . . . . 5 S N . 19318 1 23 . 1 1 6 6 CYS H H 1 8.474 0.01 . 1 . . . . 6 C HN . 19318 1 24 . 1 1 6 6 CYS HA H 1 4.4845 0.01 . 1 . . . . 6 C HA . 19318 1 25 . 1 1 6 6 CYS C C 13 174.465 0.1 . 1 . . . . 6 C C . 19318 1 26 . 1 1 6 6 CYS CA C 13 58.71 0.1 . 1 . . . . 6 C CA . 19318 1 27 . 1 1 6 6 CYS CB C 13 27.95 0.1 . 1 . . . . 6 C CB . 19318 1 28 . 1 1 6 6 CYS N N 15 120.82 0.1 . 1 . . . . 6 C N . 19318 1 29 . 1 1 7 7 TYR H H 1 8.286 0.01 . 1 . . . . 7 Y HN . 19318 1 30 . 1 1 7 7 TYR HA H 1 4.5305 0.01 . 1 . . . . 7 Y HA . 19318 1 31 . 1 1 7 7 TYR C C 13 175.72 0.1 . 1 . . . . 7 Y C . 19318 1 32 . 1 1 7 7 TYR CA C 13 58.335 0.1 . 1 . . . . 7 Y CA . 19318 1 33 . 1 1 7 7 TYR CB C 13 38.71 0.1 . 1 . . . . 7 Y CB . 19318 1 34 . 1 1 7 7 TYR N N 15 122.66 0.1 . 1 . . . . 7 Y N . 19318 1 35 . 1 1 8 8 GLN H H 1 8.257 0.01 . 1 . . . . 8 Q HN . 19318 1 36 . 1 1 8 8 GLN HA H 1 4.2455 0.01 . 1 . . . . 8 Q HA . 19318 1 37 . 1 1 8 8 GLN C C 13 175.3 0.1 . 1 . . . . 8 Q C . 19318 1 38 . 1 1 8 8 GLN CA C 13 55.88 0.1 . 1 . . . . 8 Q CA . 19318 1 39 . 1 1 8 8 GLN CB C 13 29.64 0.1 . 1 . . . . 8 Q CB . 19318 1 40 . 1 1 8 8 GLN N N 15 122.09 0.1 . 1 . . . . 8 Q N . 19318 1 41 . 1 1 9 9 ASN H H 1 8.437 0.01 . 1 . . . . 9 N HN . 19318 1 42 . 1 1 9 9 ASN HA H 1 4.6115 0.01 . 1 . . . . 9 N HA . 19318 1 43 . 1 1 9 9 ASN C C 13 175.2 0.1 . 1 . . . . 9 N C . 19318 1 44 . 1 1 9 9 ASN CA C 13 53.43 0.1 . 1 . . . . 9 N CA . 19318 1 45 . 1 1 9 9 ASN CB C 13 38.815 0.1 . 1 . . . . 9 N CB . 19318 1 46 . 1 1 9 9 ASN N N 15 120.04 0.1 . 1 . . . . 9 N N . 19318 1 47 . 1 1 10 10 LYS H H 1 8.369 0.01 . 1 . . . . 10 K HN . 19318 1 48 . 1 1 10 10 LYS HA H 1 4.288 0.01 . 1 . . . . 10 K HA . 19318 1 49 . 1 1 10 10 LYS C C 13 176.515 0.1 . 1 . . . . 10 K C . 19318 1 50 . 1 1 10 10 LYS CA C 13 56.645 0.1 . 1 . . . . 10 K CA . 19318 1 51 . 1 1 10 10 LYS CB C 13 32.97 0.1 . 1 . . . . 10 K CB . 19318 1 52 . 1 1 10 10 LYS N N 15 121.99 0.1 . 1 . . . . 10 K N . 19318 1 53 . 1 1 11 11 LEU H H 1 8.347 0.01 . 1 . . . . 11 L HN . 19318 1 54 . 1 1 11 11 LEU HA H 1 4.3545 0.01 . 1 . . . . 11 L HA . 19318 1 55 . 1 1 11 11 LEU C C 13 177.465 0.1 . 1 . . . . 11 L C . 19318 1 56 . 1 1 11 11 LEU CA C 13 55.275 0.1 . 1 . . . . 11 L CA . 19318 1 57 . 1 1 11 11 LEU CB C 13 42.42 0.1 . 1 . . . . 11 L CB . 19318 1 58 . 1 1 11 11 LEU N N 15 123 0.1 . 1 . . . . 11 L N . 19318 1 59 . 1 1 12 12 SER H H 1 8.356 0.01 . 1 . . . . 12 S HN . 19318 1 60 . 1 1 12 12 SER HA H 1 4.485 0.01 . 1 . . . . 12 S HA . 19318 1 61 . 1 1 12 12 SER C C 13 174.535 0.1 . 1 . . . . 12 S C . 19318 1 62 . 1 1 12 12 SER CA C 13 58.265 0.1 . 1 . . . . 12 S CA . 19318 1 63 . 1 1 12 12 SER CB C 13 63.9 0.1 . 1 . . . . 12 S CB . 19318 1 64 . 1 1 12 12 SER N N 15 116.91 0.1 . 1 . . . . 12 S N . 19318 1 65 . 1 1 13 13 ILE H H 1 8.269 0.01 . 1 . . . . 13 I HN . 19318 1 66 . 1 1 13 13 ILE HA H 1 4.2355 0.01 . 1 . . . . 13 I HA . 19318 1 67 . 1 1 13 13 ILE C C 13 176.335 0.1 . 1 . . . . 13 I C . 19318 1 68 . 1 1 13 13 ILE CA C 13 61.41 0.1 . 1 . . . . 13 I CA . 19318 1 69 . 1 1 13 13 ILE CB C 13 38.835 0.1 . 1 . . . . 13 I CB . 19318 1 70 . 1 1 13 13 ILE N N 15 122.46 0.1 . 1 . . . . 13 I N . 19318 1 71 . 1 1 14 14 SER H H 1 8.427 0.01 . 1 . . . . 14 S HN . 19318 1 72 . 1 1 14 14 SER HA H 1 4.466 0.01 . 1 . . . . 14 S HA . 19318 1 73 . 1 1 14 14 SER C C 13 174.35 0.1 . 1 . . . . 14 S C . 19318 1 74 . 1 1 14 14 SER CA C 13 58.3 0.1 . 1 . . . . 14 S CA . 19318 1 75 . 1 1 14 14 SER CB C 13 64.02 0.1 . 1 . . . . 14 S CB . 19318 1 76 . 1 1 14 14 SER N N 15 119.28 0.1 . 1 . . . . 14 S N . 19318 1 77 . 1 1 15 15 ASP H H 1 8.402 0.01 . 1 . . . . 15 D HN . 19318 1 78 . 1 1 15 15 ASP HA H 1 4.5585 0.01 . 1 . . . . 15 D HA . 19318 1 79 . 1 1 15 15 ASP C C 13 176.135 0.1 . 1 . . . . 15 D C . 19318 1 80 . 1 1 15 15 ASP CA C 13 54.62 0.1 . 1 . . . . 15 D CA . 19318 1 81 . 1 1 15 15 ASP CB C 13 41.07 0.1 . 1 . . . . 15 D CB . 19318 1 82 . 1 1 15 15 ASP N N 15 122.55 0.1 . 1 . . . . 15 D N . 19318 1 83 . 1 1 16 16 HIS H H 1 8.346 0.01 . 1 . . . . 16 H HN . 19318 1 84 . 1 1 16 16 HIS HA H 1 4.6225 0.01 . 1 . . . . 16 H HA . 19318 1 85 . 1 1 16 16 HIS C C 13 174.66 0.1 . 1 . . . . 16 H C . 19318 1 86 . 1 1 16 16 HIS CA C 13 56.175 0.1 . 1 . . . . 16 H CA . 19318 1 87 . 1 1 16 16 HIS CB C 13 29.98 0.1 . 1 . . . . 16 H CB . 19318 1 88 . 1 1 16 16 HIS N N 15 118.61 0.1 . 1 . . . . 16 H N . 19318 1 89 . 1 1 17 17 ASP H H 1 8.454 0.01 . 1 . . . . 17 D HN . 19318 1 90 . 1 1 17 17 ASP HA H 1 4.626 0.01 . 1 . . . . 17 D HA . 19318 1 91 . 1 1 17 17 ASP C C 13 176.425 0.1 . 1 . . . . 17 D C . 19318 1 92 . 1 1 17 17 ASP CA C 13 54.565 0.1 . 1 . . . . 17 D CA . 19318 1 93 . 1 1 17 17 ASP CB C 13 41.305 0.1 . 1 . . . . 17 D CB . 19318 1 94 . 1 1 17 17 ASP N N 15 121.91 0.1 . 1 . . . . 17 D N . 19318 1 95 . 1 1 18 18 SER H H 1 8.465 0.01 . 1 . . . . 18 S HN . 19318 1 96 . 1 1 18 18 SER HA H 1 4.417 0.01 . 1 . . . . 18 S HA . 19318 1 97 . 1 1 18 18 SER C C 13 175.22 0.1 . 1 . . . . 18 S C . 19318 1 98 . 1 1 18 18 SER CA C 13 58.98 0.1 . 1 . . . . 18 S CA . 19318 1 99 . 1 1 18 18 SER CB C 13 63.93 0.1 . 1 . . . . 18 S CB . 19318 1 100 . 1 1 18 18 SER N N 15 117.08 0.1 . 1 . . . . 18 S N . 19318 1 101 . 1 1 19 19 GLY H H 1 8.575 0.01 . 1 . . . . 19 G HN . 19318 1 102 . 1 1 19 19 GLY HA2 H 1 3.9825 0.01 . 2 . . . . 19 G HA . 19318 1 103 . 1 1 19 19 GLY HA3 H 1 3.9825 0.01 . 2 . . . . 19 G HA . 19318 1 104 . 1 1 19 19 GLY C C 13 174.11 0.1 . 1 . . . . 19 G C . 19318 1 105 . 1 1 19 19 GLY CA C 13 45.5 0.1 . 1 . . . . 19 G CA . 19318 1 106 . 1 1 19 19 GLY N N 15 111.16 0.1 . 1 . . . . 19 G N . 19318 1 107 . 1 1 20 20 VAL H H 1 7.996 0.01 . 1 . . . . 20 V HN . 19318 1 108 . 1 1 20 20 VAL HA H 1 4.148 0.01 . 1 . . . . 20 V HA . 19318 1 109 . 1 1 20 20 VAL C C 13 176.325 0.1 . 1 . . . . 20 V C . 19318 1 110 . 1 1 20 20 VAL CA C 13 62.27 0.1 . 1 . . . . 20 V CA . 19318 1 111 . 1 1 20 20 VAL CB C 13 32.845 0.1 . 1 . . . . 20 V CB . 19318 1 112 . 1 1 20 20 VAL N N 15 119.22 0.1 . 1 . . . . 20 V N . 19318 1 113 . 1 1 21 21 GLU H H 1 8.651 0.01 . 1 . . . . 21 E HN . 19318 1 114 . 1 1 21 21 GLU HA H 1 4.2955 0.01 . 1 . . . . 21 E HA . 19318 1 115 . 1 1 21 21 GLU C C 13 176.265 0.1 . 1 . . . . 21 E C . 19318 1 116 . 1 1 21 21 GLU CA C 13 56.44 0.1 . 1 . . . . 21 E CA . 19318 1 117 . 1 1 21 21 GLU CB C 13 30.275 0.1 . 1 . . . . 21 E CB . 19318 1 118 . 1 1 21 21 GLU N N 15 124.83 0.1 . 1 . . . . 21 E N . 19318 1 119 . 1 1 22 22 ASP H H 1 8.454 0.01 . 1 . . . . 22 D HN . 19318 1 120 . 1 1 22 22 ASP HA H 1 4.5695 0.01 . 1 . . . . 22 D HA . 19318 1 121 . 1 1 22 22 ASP C C 13 176.475 0.1 . 1 . . . . 22 D C . 19318 1 122 . 1 1 22 22 ASP CA C 13 54.605 0.1 . 1 . . . . 22 D CA . 19318 1 123 . 1 1 22 22 ASP CB C 13 41.28 0.1 . 1 . . . . 22 D CB . 19318 1 124 . 1 1 22 22 ASP N N 15 121.91 0.1 . 1 . . . . 22 D N . 19318 1 125 . 1 1 23 23 GLU H H 1 8.486 0.01 . 1 . . . . 23 E HN . 19318 1 126 . 1 1 23 23 GLU HA H 1 4.1895 0.01 . 1 . . . . 23 E HA . 19318 1 127 . 1 1 23 23 GLU C C 13 176.25 0.1 . 1 . . . . 23 E C . 19318 1 128 . 1 1 23 23 GLU CA C 13 56.995 0.1 . 1 . . . . 23 E CA . 19318 1 129 . 1 1 23 23 GLU CB C 13 30.495 0.1 . 1 . . . . 23 E CB . 19318 1 130 . 1 1 23 23 GLU N N 15 122.01 0.1 . 1 . . . . 23 E N . 19318 1 131 . 1 1 24 24 ASP H H 1 8.517 0.01 . 1 . . . . 24 D HN . 19318 1 132 . 1 1 24 24 ASP HA H 1 4.5955 0.01 . 1 . . . . 24 D HA . 19318 1 133 . 1 1 24 24 ASP C C 13 176.435 0.1 . 1 . . . . 24 D C . 19318 1 134 . 1 1 24 24 ASP CA C 13 54.495 0.1 . 1 . . . . 24 D CA . 19318 1 135 . 1 1 24 24 ASP CB C 13 40.995 0.1 . 1 . . . . 24 D CB . 19318 1 136 . 1 1 24 24 ASP N N 15 121.47 0.1 . 1 . . . . 24 D N . 19318 1 137 . 1 1 25 25 LEU H H 1 8.302 0.01 . 1 . . . . 25 L HN . 19318 1 138 . 1 1 25 25 LEU HA H 1 4.3665 0.01 . 1 . . . . 25 L HA . 19318 1 139 . 1 1 25 25 LEU C C 13 177.595 0.1 . 1 . . . . 25 L C . 19318 1 140 . 1 1 25 25 LEU CA C 13 54.93 0.1 . 1 . . . . 25 L CA . 19318 1 141 . 1 1 25 25 LEU CB C 13 42.07 0.1 . 1 . . . . 25 L CB . 19318 1 142 . 1 1 25 25 LEU N N 15 123.2 0.1 . 1 . . . . 25 L N . 19318 1 143 . 1 1 26 26 SER H H 1 8.274 0.01 . 1 . . . . 26 S HN . 19318 1 144 . 1 1 26 26 SER HA H 1 4.648 0.01 . 1 . . . . 26 S HA . 19318 1 145 . 1 1 26 26 SER C C 13 172.33 0.1 . 1 . . . . 26 S C . 19318 1 146 . 1 1 26 26 SER CA C 13 56.98 0.1 . 1 . . . . 26 S CA . 19318 1 147 . 1 1 26 26 SER CB C 13 63.02 0.1 . 1 . . . . 26 S CB . 19318 1 148 . 1 1 26 26 SER N N 15 117.89 0.1 . 1 . . . . 26 S N . 19318 1 149 . 1 1 27 27 PRO HA H 1 4.436 0.01 . 1 . . . . 27 P HA . 19318 1 150 . 1 1 27 27 PRO C C 13 176.89 0.1 . 1 . . . . 27 P C . 19318 1 151 . 1 1 27 27 PRO CA C 13 63.23 0.1 . 1 . . . . 27 P CA . 19318 1 152 . 1 1 27 27 PRO CB C 13 32.04 0.1 . 1 . . . . 27 P CB . 19318 1 153 . 1 1 28 28 ARG H H 1 8.597 0.01 . 1 . . . . 28 R HN . 19318 1 154 . 1 1 28 28 ARG HA H 1 4.61 0.01 . 1 . . . . 28 R HA . 19318 1 155 . 1 1 28 28 ARG C C 13 174.35 0.1 . 1 . . . . 28 R C . 19318 1 156 . 1 1 28 28 ARG CA C 13 53.78 0.1 . 1 . . . . 28 R CA . 19318 1 157 . 1 1 28 28 ARG CB C 13 30.18 0.1 . 1 . . . . 28 R CB . 19318 1 158 . 1 1 28 28 ARG N N 15 123.29 0.1 . 1 . . . . 28 R N . 19318 1 159 . 1 1 29 29 PRO HA H 1 4.437 0.01 . 1 . . . . 29 P HA . 19318 1 160 . 1 1 29 29 PRO C C 13 176.75 0.1 . 1 . . . . 29 P C . 19318 1 161 . 1 1 29 29 PRO CA C 13 63.04 0.1 . 1 . . . . 29 P CA . 19318 1 162 . 1 1 29 29 PRO CB C 13 32.16 0.1 . 1 . . . . 29 P CB . 19318 1 163 . 1 1 30 30 SER H H 1 8.578 0.01 . 1 . . . . 30 S HN . 19318 1 164 . 1 1 30 30 SER HA H 1 4.721 0.01 . 1 . . . . 30 S HA . 19318 1 165 . 1 1 30 30 SER C C 13 172.96 0.1 . 1 . . . . 30 S C . 19318 1 166 . 1 1 30 30 SER CA C 13 56.42 0.1 . 1 . . . . 30 S CA . 19318 1 167 . 1 1 30 30 SER CB C 13 63.73 0.1 . 1 . . . . 30 S CB . 19318 1 168 . 1 1 30 30 SER N N 15 118.05 0.1 . 1 . . . . 30 S N . 19318 1 169 . 1 1 31 31 PRO HA H 1 4.425 0.01 . 1 . . . . 31 P HA . 19318 1 170 . 1 1 31 31 PRO C C 13 176.36 0.1 . 1 . . . . 31 P C . 19318 1 171 . 1 1 31 31 PRO CA C 13 63.3 0.1 . 1 . . . . 31 P CA . 19318 1 172 . 1 1 31 31 PRO CB C 13 32.05 0.1 . 1 . . . . 31 P CB . 19318 1 173 . 1 1 32 32 ASN H H 1 8.51 0.01 . 1 . . . . 32 N HN . 19318 1 174 . 1 1 32 32 ASN HA H 1 4.909 0.01 . 1 . . . . 32 N HA . 19318 1 175 . 1 1 32 32 ASN C C 13 173.34 0.1 . 1 . . . . 32 N C . 19318 1 176 . 1 1 32 32 ASN CA C 13 51.31 0.1 . 1 . . . . 32 N CA . 19318 1 177 . 1 1 32 32 ASN CB C 13 38.68 0.1 . 1 . . . . 32 N CB . 19318 1 178 . 1 1 32 32 ASN N N 15 120.11 0.1 . 1 . . . . 32 N N . 19318 1 179 . 1 1 33 33 PRO HA H 1 4.37 0.01 . 1 . . . . 33 P HA . 19318 1 180 . 1 1 33 33 PRO C C 13 176.42 0.1 . 1 . . . . 33 P C . 19318 1 181 . 1 1 33 33 PRO CA C 13 63.27 0.1 . 1 . . . . 33 P CA . 19318 1 182 . 1 1 33 33 PRO CB C 13 32.18 0.1 . 1 . . . . 33 P CB . 19318 1 183 . 1 1 34 34 HIS H H 1 8.392 0.01 . 1 . . . . 34 H HN . 19318 1 184 . 1 1 34 34 HIS HA H 1 4.914 0.01 . 1 . . . . 34 H HA . 19318 1 185 . 1 1 34 34 HIS C C 13 173.01 0.1 . 1 . . . . 34 H C . 19318 1 186 . 1 1 34 34 HIS CA C 13 53.87 0.1 . 1 . . . . 34 H CA . 19318 1 187 . 1 1 34 34 HIS N N 15 120.14 0.1 . 1 . . . . 34 H N . 19318 1 188 . 1 1 35 35 PRO HA H 1 4.458 0.01 . 1 . . . . 35 P HA . 19318 1 189 . 1 1 35 35 PRO C C 13 177.14 0.1 . 1 . . . . 35 P C . 19318 1 190 . 1 1 35 35 PRO CA C 13 63.25 0.1 . 1 . . . . 35 P CA . 19318 1 191 . 1 1 35 35 PRO CB C 13 32.22 0.1 . 1 . . . . 35 P CB . 19318 1 192 . 1 1 36 36 VAL H H 1 8.513 0.01 . 1 . . . . 36 V HN . 19318 1 193 . 1 1 36 36 VAL HA H 1 4.1295 0.01 . 1 . . . . 36 V HA . 19318 1 194 . 1 1 36 36 VAL C C 13 176.555 0.1 . 1 . . . . 36 V C . 19318 1 195 . 1 1 36 36 VAL CA C 13 62.705 0.1 . 1 . . . . 36 V CA . 19318 1 196 . 1 1 36 36 VAL CB C 13 32.94 0.1 . 1 . . . . 36 V CB . 19318 1 197 . 1 1 36 36 VAL N N 15 121.12 0.1 . 1 . . . . 36 V N . 19318 1 198 . 1 1 37 37 SER H H 1 8.52 0.01 . 1 . . . . 37 S HN . 19318 1 199 . 1 1 37 37 SER HA H 1 4.442 0.01 . 1 . . . . 37 S HA . 19318 1 200 . 1 1 37 37 SER C C 13 174.72 0.1 . 1 . . . . 37 S C . 19318 1 201 . 1 1 37 37 SER CA C 13 58.385 0.1 . 1 . . . . 37 S CA . 19318 1 202 . 1 1 37 37 SER CB C 13 63.87 0.1 . 1 . . . . 37 S CB . 19318 1 203 . 1 1 37 37 SER N N 15 119.54 0.1 . 1 . . . . 37 S N . 19318 1 204 . 1 1 38 38 GLN H H 1 8.573 0.01 . 1 . . . . 38 Q HN . 19318 1 205 . 1 1 38 38 GLN HA H 1 4.346 0.01 . 1 . . . . 38 Q HA . 19318 1 206 . 1 1 38 38 GLN C C 13 176.04 0.1 . 1 . . . . 38 Q C . 19318 1 207 . 1 1 38 38 GLN CA C 13 55.87 0.1 . 1 . . . . 38 Q CA . 19318 1 208 . 1 1 38 38 GLN CB C 13 29.5 0.1 . 1 . . . . 38 Q CB . 19318 1 209 . 1 1 38 38 GLN N N 15 122.81 0.1 . 1 . . . . 38 Q N . 19318 1 210 . 1 1 39 39 GLN H H 1 8.506 0.01 . 1 . . . . 39 Q HN . 19318 1 211 . 1 1 39 39 GLN HA H 1 4.3635 0.01 . 1 . . . . 39 Q HA . 19318 1 212 . 1 1 39 39 GLN C C 13 176.255 0.1 . 1 . . . . 39 Q C . 19318 1 213 . 1 1 39 39 GLN CA C 13 56.055 0.1 . 1 . . . . 39 Q CA . 19318 1 214 . 1 1 39 39 GLN CB C 13 29.47 0.1 . 1 . . . . 39 Q CB . 19318 1 215 . 1 1 39 39 GLN N N 15 121.66 0.1 . 1 . . . . 39 Q N . 19318 1 216 . 1 1 40 40 THR H H 1 8.306 0.01 . 1 . . . . 40 T HN . 19318 1 217 . 1 1 40 40 THR HA H 1 4.2825 0.01 . 1 . . . . 40 T HA . 19318 1 218 . 1 1 40 40 THR C C 13 174.4 0.1 . 1 . . . . 40 T C . 19318 1 219 . 1 1 40 40 THR CA C 13 62.235 0.1 . 1 . . . . 40 T CA . 19318 1 220 . 1 1 40 40 THR CB C 13 69.815 0.1 . 1 . . . . 40 T CB . 19318 1 221 . 1 1 40 40 THR N N 15 116.54 0.1 . 1 . . . . 40 T N . 19318 1 222 . 1 1 41 41 LYS H H 1 8.443 0.01 . 1 . . . . 41 K HN . 19318 1 223 . 1 1 41 41 LYS HA H 1 4.309 0.01 . 1 . . . . 41 K HA . 19318 1 224 . 1 1 41 41 LYS C C 13 176.25 0.1 . 1 . . . . 41 K C . 19318 1 225 . 1 1 41 41 LYS CA C 13 56.345 0.1 . 1 . . . . 41 K CA . 19318 1 226 . 1 1 41 41 LYS CB C 13 33.1 0.1 . 1 . . . . 41 K CB . 19318 1 227 . 1 1 41 41 LYS N N 15 124.62 0.1 . 1 . . . . 41 K N . 19318 1 228 . 1 1 42 42 ARG H H 1 8.481 0.01 . 1 . . . . 42 R HN . 19318 1 229 . 1 1 42 42 ARG HA H 1 4.314 0.01 . 1 . . . . 42 R HA . 19318 1 230 . 1 1 42 42 ARG C C 13 176.055 0.1 . 1 . . . . 42 R C . 19318 1 231 . 1 1 42 42 ARG CA C 13 56.075 0.1 . 1 . . . . 42 R CA . 19318 1 232 . 1 1 42 42 ARG CB C 13 31.055 0.1 . 1 . . . . 42 R CB . 19318 1 233 . 1 1 42 42 ARG N N 15 123.68 0.1 . 1 . . . . 42 R N . 19318 1 234 . 1 1 43 43 VAL H H 1 8.357 0.01 . 1 . . . . 43 V HN . 19318 1 235 . 1 1 43 43 VAL HA H 1 4.0325 0.01 . 1 . . . . 43 V HA . 19318 1 236 . 1 1 43 43 VAL C C 13 175.665 0.1 . 1 . . . . 43 V C . 19318 1 237 . 1 1 43 43 VAL CA C 13 62.345 0.1 . 1 . . . . 43 V CA . 19318 1 238 . 1 1 43 43 VAL CB C 13 32.895 0.1 . 1 . . . . 43 V CB . 19318 1 239 . 1 1 43 43 VAL N N 15 122.62 0.1 . 1 . . . . 43 V N . 19318 1 240 . 1 1 44 44 HIS H H 1 8.51 0.01 . 1 . . . . 44 H HN . 19318 1 241 . 1 1 44 44 HIS HA H 1 4.9 0.01 . 1 . . . . 44 H HA . 19318 1 242 . 1 1 44 44 HIS C C 13 173.25 0.1 . 1 . . . . 44 H C . 19318 1 243 . 1 1 44 44 HIS CA C 13 54.06 0.1 . 1 . . . . 44 H CA . 19318 1 244 . 1 1 44 44 HIS N N 15 124.61 0.1 . 1 . . . . 44 H N . 19318 1 245 . 1 1 45 45 PRO HA H 1 4.415 0.01 . 1 . . . . 45 P HA . 19318 1 246 . 1 1 45 45 PRO C C 13 176.66 0.1 . 1 . . . . 45 P C . 19318 1 247 . 1 1 45 45 PRO CA C 13 63.13 0.1 . 1 . . . . 45 P CA . 19318 1 248 . 1 1 45 45 PRO CB C 13 32.35 0.1 . 1 . . . . 45 P CB . 19318 1 249 . 1 1 46 46 LEU H H 1 8.602 0.01 . 1 . . . . 46 L HN . 19318 1 250 . 1 1 46 46 LEU HA H 1 4.3355 0.01 . 1 . . . . 46 L HA . 19318 1 251 . 1 1 46 46 LEU C C 13 177.32 0.1 . 1 . . . . 46 L C . 19318 1 252 . 1 1 46 46 LEU CA C 13 55.57 0.1 . 1 . . . . 46 L CA . 19318 1 253 . 1 1 46 46 LEU CB C 13 42.385 0.1 . 1 . . . . 46 L CB . 19318 1 254 . 1 1 46 46 LEU N N 15 122.6 0.1 . 1 . . . . 46 L N . 19318 1 255 . 1 1 47 47 VAL H H 1 8.18 0.01 . 1 . . . . 47 V HN . 19318 1 256 . 1 1 47 47 VAL HA H 1 4.454 0.01 . 1 . . . . 47 V HA . 19318 1 257 . 1 1 47 47 VAL C C 13 174.31 0.1 . 1 . . . . 47 V C . 19318 1 258 . 1 1 47 47 VAL CA C 13 59.66 0.1 . 1 . . . . 47 V CA . 19318 1 259 . 1 1 47 47 VAL CB C 13 32.67 0.1 . 1 . . . . 47 V CB . 19318 1 260 . 1 1 47 47 VAL N N 15 122.32 0.1 . 1 . . . . 47 V N . 19318 1 261 . 1 1 48 48 PRO HA H 1 4.348 0.01 . 1 . . . . 48 P HA . 19318 1 262 . 1 1 48 48 PRO C C 13 176.96 0.1 . 1 . . . . 48 P C . 19318 1 263 . 1 1 48 48 PRO CA C 13 63.43 0.1 . 1 . . . . 48 P CA . 19318 1 264 . 1 1 48 48 PRO CB C 13 32.26 0.1 . 1 . . . . 48 P CB . 19318 1 265 . 1 1 49 49 GLU H H 1 8.636 0.01 . 1 . . . . 49 E HN . 19318 1 266 . 1 1 49 49 GLU HA H 1 4.242 0.01 . 1 . . . . 49 E HA . 19318 1 267 . 1 1 49 49 GLU C C 13 176.7 0.1 . 1 . . . . 49 E C . 19318 1 268 . 1 1 49 49 GLU CA C 13 56.795 0.1 . 1 . . . . 49 E CA . 19318 1 269 . 1 1 49 49 GLU CB C 13 30.265 0.1 . 1 . . . . 49 E CB . 19318 1 270 . 1 1 49 49 GLU N N 15 121.21 0.1 . 1 . . . . 49 E N . 19318 1 271 . 1 1 50 50 LEU H H 1 8.371 0.01 . 1 . . . . 50 L HN . 19318 1 272 . 1 1 50 50 LEU HA H 1 4.3635 0.01 . 1 . . . . 50 L HA . 19318 1 273 . 1 1 50 50 LEU C C 13 177.47 0.1 . 1 . . . . 50 L C . 19318 1 274 . 1 1 50 50 LEU CA C 13 55.295 0.1 . 1 . . . . 50 L CA . 19318 1 275 . 1 1 50 50 LEU CB C 13 42.43 0.1 . 1 . . . . 50 L CB . 19318 1 276 . 1 1 50 50 LEU N N 15 123.33 0.1 . 1 . . . . 50 L N . 19318 1 277 . 1 1 51 51 SER H H 1 8.364 0.01 . 1 . . . . 51 S HN . 19318 1 278 . 1 1 51 51 SER HA H 1 4.406 0.01 . 1 . . . . 51 S HA . 19318 1 279 . 1 1 51 51 SER C C 13 174.53 0.1 . 1 . . . . 51 S C . 19318 1 280 . 1 1 51 51 SER CA C 13 58.25 0.1 . 1 . . . . 51 S CA . 19318 1 281 . 1 1 51 51 SER CB C 13 63.91 0.1 . 1 . . . . 51 S CB . 19318 1 282 . 1 1 51 51 SER N N 15 116.52 0.1 . 1 . . . . 51 S N . 19318 1 283 . 1 1 52 52 MET HA H 1 4.503 0.01 . 1 . . . . 52 M HA . 19318 1 284 . 1 1 52 52 MET C C 13 175.97 0.1 . 1 . . . . 52 M C . 19318 1 285 . 1 1 52 52 MET CA C 13 55.57 0.1 . 1 . . . . 52 M CA . 19318 1 286 . 1 1 52 52 MET CB C 13 32.89 0.1 . 1 . . . . 52 M CB . 19318 1 287 . 1 1 53 53 VAL H H 1 8.181 0.01 . 1 . . . . 53 V HN . 19318 1 288 . 1 1 53 53 VAL HA H 1 4.062 0.01 . 1 . . . . 53 V HA . 19318 1 289 . 1 1 53 53 VAL C C 13 176.2 0.1 . 1 . . . . 53 V C . 19318 1 290 . 1 1 53 53 VAL CA C 13 62.555 0.1 . 1 . . . . 53 V CA . 19318 1 291 . 1 1 53 53 VAL CB C 13 32.685 0.1 . 1 . . . . 53 V CB . 19318 1 292 . 1 1 53 53 VAL N N 15 121.99 0.1 . 1 . . . . 53 V N . 19318 1 293 . 1 1 54 54 LEU H H 1 8.475 0.01 . 1 . . . . 54 L HN . 19318 1 294 . 1 1 54 54 LEU HA H 1 4.387 0.01 . 1 . . . . 54 L HA . 19318 1 295 . 1 1 54 54 LEU C C 13 177.11 0.1 . 1 . . . . 54 L C . 19318 1 296 . 1 1 54 54 LEU CA C 13 54.985 0.1 . 1 . . . . 54 L CA . 19318 1 297 . 1 1 54 54 LEU CB C 13 42.325 0.1 . 1 . . . . 54 L CB . 19318 1 298 . 1 1 54 54 LEU N N 15 126.66 0.1 . 1 . . . . 54 L N . 19318 1 299 . 1 1 55 55 ASP H H 1 8.369 0.01 . 1 . . . . 55 D HN . 19318 1 300 . 1 1 55 55 ASP HA H 1 4.5755 0.01 . 1 . . . . 55 D HA . 19318 1 301 . 1 1 55 55 ASP C C 13 176.825 0.1 . 1 . . . . 55 D C . 19318 1 302 . 1 1 55 55 ASP CA C 13 54.49 0.1 . 1 . . . . 55 D CA . 19318 1 303 . 1 1 55 55 ASP CB C 13 41.365 0.1 . 1 . . . . 55 D CB . 19318 1 304 . 1 1 55 55 ASP N N 15 121.64 0.1 . 1 . . . . 55 D N . 19318 1 305 . 1 1 56 56 GLY H H 1 8.452 0.01 . 1 . . . . 56 G HN . 19318 1 306 . 1 1 56 56 GLY HA2 H 1 3.9295 0.01 . 2 . . . . 56 G HA . 19318 1 307 . 1 1 56 56 GLY HA3 H 1 3.9295 0.01 . 2 . . . . 56 G HA . 19318 1 308 . 1 1 56 56 GLY C C 13 174.38 0.1 . 1 . . . . 56 G C . 19318 1 309 . 1 1 56 56 GLY CA C 13 45.615 0.1 . 1 . . . . 56 G CA . 19318 1 310 . 1 1 56 56 GLY N N 15 109.93 0.1 . 1 . . . . 56 G N . 19318 1 311 . 1 1 57 57 SER H H 1 8.227 0.01 . 1 . . . . 57 S HN . 19318 1 312 . 1 1 57 57 SER HA H 1 4.366 0.01 . 1 . . . . 57 S HA . 19318 1 313 . 1 1 57 57 SER C C 13 174.11 0.1 . 1 . . . . 57 S C . 19318 1 314 . 1 1 57 57 SER CA C 13 58.705 0.1 . 1 . . . . 57 S CA . 19318 1 315 . 1 1 57 57 SER CB C 13 63.91 0.1 . 1 . . . . 57 S CB . 19318 1 316 . 1 1 57 57 SER N N 15 115.93 0.1 . 1 . . . . 57 S N . 19318 1 317 . 1 1 58 58 PHE H H 1 8.271 0.01 . 1 . . . . 58 F HN . 19318 1 318 . 1 1 58 58 PHE HA H 1 4.649 0.01 . 1 . . . . 58 F HA . 19318 1 319 . 1 1 58 58 PHE C C 13 175.46 0.1 . 1 . . . . 58 F C . 19318 1 320 . 1 1 58 58 PHE CA C 13 57.915 0.1 . 1 . . . . 58 F CA . 19318 1 321 . 1 1 58 58 PHE CB C 13 39.5 0.1 . 1 . . . . 58 F CB . 19318 1 322 . 1 1 58 58 PHE N N 15 121.75 0.1 . 1 . . . . 58 F N . 19318 1 323 . 1 1 59 59 LEU H H 1 8.201 0.01 . 1 . . . . 59 L HN . 19318 1 324 . 1 1 59 59 LEU HA H 1 4.3755 0.01 . 1 . . . . 59 L HA . 19318 1 325 . 1 1 59 59 LEU C C 13 175.99 0.1 . 1 . . . . 59 L C . 19318 1 326 . 1 1 59 59 LEU CA C 13 54.93 0.1 . 1 . . . . 59 L CA . 19318 1 327 . 1 1 59 59 LEU CB C 13 42.78 0.1 . 1 . . . . 59 L CB . 19318 1 328 . 1 1 59 59 LEU N N 15 124.13 0.1 . 1 . . . . 59 L N . 19318 1 329 . 1 1 60 60 ASP H H 1 7.807 0.01 . 1 . . . . 60 D HN . 19318 1 330 . 1 1 60 60 ASP HA H 1 4.339 0.01 . 1 . . . . 60 D HA . 19318 1 331 . 1 1 60 60 ASP C C 13 180.88 0.1 . 1 . . . . 60 D C . 19318 1 332 . 1 1 60 60 ASP CA C 13 55.97 0.1 . 1 . . . . 60 D CA . 19318 1 333 . 1 1 60 60 ASP CB C 13 42.3 0.1 . 1 . . . . 60 D CB . 19318 1 334 . 1 1 60 60 ASP N N 15 126.46 0.1 . 1 . . . . 60 D N . 19318 1 stop_ save_