################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6788 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.08 _Assigned_chem_shift_list.Chem_shift_15N_err 0.07 _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 15N-HSQC 1 $sample_1 isotropic 6788 1 2 HNCACB 2 $sample_2 isotropic 6788 1 3 CBCA(CO)HN 2 $sample_2 isotropic 6788 1 4 HNCO 2 $sample_2 isotropic 6788 1 5 HCACO 2 $sample_2 isotropic 6788 1 6 15N-TOCSY-HSQC 1 $sample_1 isotropic 6788 1 7 15N-NOESY-HSQC 1 $sample_1 isotropic 6788 1 8 13C-HSQC 2 $sample_2 isotropic 6788 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 $Felix95 . . 6788 1 2 $Felix97 . . 6788 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 1 1 GLN HA H 1 4.43 0.02 . . . . . . 101 GLN HA . 6788 1 2 . 1 1 1 1 GLN C C 13 175.43 0.08 . . . . . . 101 GLN C . 6788 1 3 . 1 1 1 1 GLN CA C 13 55.74 0.08 . . . . . . 101 GLN CA . 6788 1 4 . 1 1 1 1 GLN CB C 13 29.79 0.08 . . . . . . 101 GLN CB . 6788 1 5 . 1 1 2 2 ILE H H 1 8.49 0.02 . . . . . . 102 ILE HN . 6788 1 6 . 1 1 2 2 ILE HA H 1 4.19 0.02 . . . . . . 102 ILE HA . 6788 1 7 . 1 1 2 2 ILE C C 13 176.26 0.08 . . . . . . 102 ILE C . 6788 1 8 . 1 1 2 2 ILE CA C 13 61.28 0.08 . . . . . . 102 ILE CA . 6788 1 9 . 1 1 2 2 ILE CB C 13 38.87 0.08 . . . . . . 102 ILE CB . 6788 1 10 . 1 1 2 2 ILE N N 15 123.76 0.07 . . . . . . 102 ILE NN . 6788 1 11 . 1 1 3 3 SER H H 1 8.53 0.02 . . . . . . 103 SER HN . 6788 1 12 . 1 1 3 3 SER HA H 1 4.54 0.02 . . . . . . 103 SER HA . 6788 1 13 . 1 1 3 3 SER C C 13 174.68 0.08 . . . . . . 103 SER C . 6788 1 14 . 1 1 3 3 SER CA C 13 58.17 0.08 . . . . . . 103 SER CA . 6788 1 15 . 1 1 3 3 SER CB C 13 63.95 0.08 . . . . . . 103 SER CB . 6788 1 16 . 1 1 3 3 SER N N 15 120.22 0.07 . . . . . . 103 SER NN . 6788 1 17 . 1 1 4 4 THR H H 1 8.30 0.02 . . . . . . 104 THR HN . 6788 1 18 . 1 1 4 4 THR HA H 1 4.35 0.02 . . . . . . 104 THR HA . 6788 1 19 . 1 1 4 4 THR C C 13 174.47 0.08 . . . . . . 104 THR C . 6788 1 20 . 1 1 4 4 THR CA C 13 61.82 0.08 . . . . . . 104 THR CA . 6788 1 21 . 1 1 4 4 THR CB C 13 69.76 0.08 . . . . . . 104 THR CB . 6788 1 22 . 1 1 4 4 THR N N 15 116.56 0.07 . . . . . . 104 THR NN . 6788 1 23 . 1 1 5 5 ILE H H 1 8.15 0.02 . . . . . . 105 ILE HN . 6788 1 24 . 1 1 5 5 ILE HA H 1 4.13 0.02 . . . . . . 105 ILE HA . 6788 1 25 . 1 1 5 5 ILE C C 13 175.9 0.08 . . . . . . 105 ILE C . 6788 1 26 . 1 1 5 5 ILE CA C 13 61.19 0.08 . . . . . . 105 ILE CA . 6788 1 27 . 1 1 5 5 ILE CB C 13 38.71 0.08 . . . . . . 105 ILE CB . 6788 1 28 . 1 1 5 5 ILE N N 15 123.03 0.07 . . . . . . 105 ILE NN . 6788 1 29 . 1 1 6 6 ALA H H 1 8.42 0.02 . . . . . . 106 ALA HN . 6788 1 30 . 1 1 6 6 ALA HA H 1 4.29 0.02 . . . . . . 106 ALA HA . 6788 1 31 . 1 1 6 6 ALA C C 13 177.70 0.08 . . . . . . 106 ALA C . 6788 1 32 . 1 1 6 6 ALA CA C 13 52.51 0.08 . . . . . . 106 ALA CA . 6788 1 33 . 1 1 6 6 ALA CB C 13 19.33 0.08 . . . . . . 106 ALA CB . 6788 1 34 . 1 1 6 6 ALA N N 15 128.47 0.07 . . . . . . 106 ALA NN . 6788 1 35 . 1 1 7 7 GLU H H 1 8.45 0.02 . . . . . . 107 GLU HN . 6788 1 36 . 1 1 7 7 GLU HA H 1 4.24 0.02 . . . . . . 107 GLU HA . 6788 1 37 . 1 1 7 7 GLU C C 13 176.62 0.08 . . . . . . 107 GLU C . 6788 1 38 . 1 1 7 7 GLU CA C 13 56.66 0.08 . . . . . . 107 GLU CA . 6788 1 39 . 1 1 7 7 GLU CB C 13 30.32 0.08 . . . . . . 107 GLU CB . 6788 1 40 . 1 1 7 7 GLU N N 15 120.55 0.07 . . . . . . 107 GLU NN . 6788 1 41 . 1 1 8 8 SER H H 1 8.32 0.02 . . . . . . 108 SER HN . 6788 1 42 . 1 1 8 8 SER HA H 1 4.42 0.02 . . . . . . 108 SER HA . 6788 1 43 . 1 1 8 8 SER C C 13 174.71 0.08 . . . . . . 108 SER C . 6788 1 44 . 1 1 8 8 SER CA C 13 58.34 0.08 . . . . . . 108 SER CA . 6788 1 45 . 1 1 8 8 SER CB C 13 64.11 0.08 . . . . . . 108 SER CB . 6788 1 46 . 1 1 8 8 SER N N 15 116.32 0.07 . . . . . . 108 SER NN . 6788 1 47 . 1 1 9 9 GLU H H 1 8.57 0.02 . . . . . . 109 GLU HN . 6788 1 48 . 1 1 9 9 GLU HA H 1 4.29 0.02 . . . . . . 109 GLU HA . 6788 1 49 . 1 1 9 9 GLU C C 13 176.33 0.08 . . . . . . 109 GLU C . 6788 1 50 . 1 1 9 9 GLU CA C 13 56.76 0.08 . . . . . . 109 GLU CA . 6788 1 51 . 1 1 9 9 GLU CB C 13 30.33 0.08 . . . . . . 109 GLU CB . 6788 1 52 . 1 1 9 9 GLU N N 15 122.93 0.07 . . . . . . 109 GLU NN . 6788 1 53 . 1 1 10 10 ASP H H 1 8.39 0.02 . . . . . . 110 ASP HN . 6788 1 54 . 1 1 10 10 ASP HA H 1 4.60 0.02 . . . . . . 110 ASP HA . 6788 1 55 . 1 1 10 10 ASP C C 13 176.39 0.08 . . . . . . 110 ASP C . 6788 1 56 . 1 1 10 10 ASP CA C 13 54.44 0.08 . . . . . . 110 ASP CA . 6788 1 57 . 1 1 10 10 ASP CB C 13 41.22 0.08 . . . . . . 110 ASP CB . 6788 1 58 . 1 1 10 10 ASP N N 15 121.13 0.07 . . . . . . 110 ASP NN . 6788 1 59 . 1 1 11 11 SER H H 1 8.29 0.02 . . . . . . 111 SER HN . 6788 1 60 . 1 1 11 11 SER HA H 1 4.40 0.02 . . . . . . 111 SER HA . 6788 1 61 . 1 1 11 11 SER C C 13 174.83 0.08 . . . . . . 111 SER C . 6788 1 62 . 1 1 11 11 SER CA C 13 58.55 0.08 . . . . . . 111 SER CA . 6788 1 63 . 1 1 11 11 SER CB C 13 63.65 0.08 . . . . . . 111 SER CB . 6788 1 64 . 1 1 11 11 SER N N 15 116.37 0.07 . . . . . . 111 SER NN . 6788 1 65 . 1 1 12 12 GLN H H 1 8.49 0.02 . . . . . . 112 GLN HN . 6788 1 66 . 1 1 12 12 GLN HA H 1 4.30 0.02 . . . . . . 112 GLN HA . 6788 1 67 . 1 1 12 12 GLN C C 13 176.08 0.08 . . . . . . 112 GLN C . 6788 1 68 . 1 1 12 12 GLN CA C 13 56.01 0.08 . . . . . . 112 GLN CA . 6788 1 69 . 1 1 12 12 GLN CB C 13 29.43 0.08 . . . . . . 112 GLN CB . 6788 1 70 . 1 1 12 12 GLN N N 15 122.09 0.07 . . . . . . 112 GLN NN . 6788 1 71 . 1 1 13 13 GLU H H 1 8.43 0.02 . . . . . . 113 GLU HN . 6788 1 72 . 1 1 13 13 GLU HA H 1 4.25 0.02 . . . . . . 113 GLU HA . 6788 1 73 . 1 1 13 13 GLU C C 13 176.60 0.08 . . . . . . 113 GLU C . 6788 1 74 . 1 1 13 13 GLU CA C 13 56.80 0.08 . . . . . . 113 GLU CA . 6788 1 75 . 1 1 13 13 GLU CB C 13 30.35 0.08 . . . . . . 113 GLU CB . 6788 1 76 . 1 1 13 13 GLU N N 15 121.59 0.07 . . . . . . 113 GLU NN . 6788 1 77 . 1 1 14 14 SER H H 1 8.43 0.02 . . . . . . 114 SER HN . 6788 1 78 . 1 1 14 14 SER HA H 1 4.46 0.02 . . . . . . 114 SER HA . 6788 1 79 . 1 1 14 14 SER C C 13 174.20 0.08 . . . . . . 114 SER C . 6788 1 80 . 1 1 14 14 SER CA C 13 58.40 0.08 . . . . . . 114 SER CA . 6788 1 81 . 1 1 14 14 SER CB C 13 63.85 0.08 . . . . . . 114 SER CB . 6788 1 82 . 1 1 14 14 SER N N 15 117.15 0.07 . . . . . . 114 SER NN . 6788 1 83 . 1 1 15 15 VAL H H 1 8.30 0.02 . . . . . . 115 VAL HN . 6788 1 84 . 1 1 15 15 VAL HA H 1 4.12 0.02 . . . . . . 115 VAL HA . 6788 1 85 . 1 1 15 15 VAL C C 13 176.19 0.08 . . . . . . 115 VAL C . 6788 1 86 . 1 1 15 15 VAL CA C 13 62.71 0.08 . . . . . . 115 VAL CA . 6788 1 87 . 1 1 15 15 VAL CB C 13 32.64 0.08 . . . . . . 115 VAL CB . 6788 1 88 . 1 1 15 15 VAL N N 15 121.83 0.07 . . . . . . 115 VAL NN . 6788 1 89 . 1 1 16 16 ASP H H 1 8.39 0.02 . . . . . . 116 ASP HN . 6788 1 90 . 1 1 16 16 ASP HA H 1 4.60 0.02 . . . . . . 116 ASP HA . 6788 1 91 . 1 1 16 16 ASP C C 13 176.39 0.08 . . . . . . 116 ASP C . 6788 1 92 . 1 1 16 16 ASP CA C 13 54.59 0.08 . . . . . . 116 ASP CA . 6788 1 93 . 1 1 16 16 ASP CB C 13 41.22 0.08 . . . . . . 116 ASP CB . 6788 1 94 . 1 1 16 16 ASP N N 15 122.88 0.07 . . . . . . 116 ASP NN . 6788 1 95 . 1 1 17 17 SER H H 1 8.26 0.02 . . . . . . 117 SER HN . 6788 1 96 . 1 1 17 17 SER HA H 1 4.41 0.02 . . . . . . 117 SER HA . 6788 1 97 . 1 1 17 17 SER C C 13 175.08 0.08 . . . . . . 117 SER C . 6788 1 98 . 1 1 17 17 SER CA C 13 58.85 0.08 . . . . . . 117 SER CA . 6788 1 99 . 1 1 17 17 SER CB C 13 63.80 0.08 . . . . . . 117 SER CB . 6788 1 100 . 1 1 17 17 SER N N 15 116.14 0.07 . . . . . . 117 SER NN . 6788 1 101 . 1 1 18 18 VAL H H 1 8.19 0.02 . . . . . . 118 VAL HN . 6788 1 102 . 1 1 18 18 VAL HA H 1 4.10 0.02 . . . . . . 118 VAL HA . 6788 1 103 . 1 1 18 18 VAL C C 13 177.08 0.08 . . . . . . 118 VAL C . 6788 1 104 . 1 1 18 18 VAL CA C 13 63.33 0.08 . . . . . . 118 VAL CA . 6788 1 105 . 1 1 18 18 VAL CB C 13 32.36 0.08 . . . . . . 118 VAL CB . 6788 1 106 . 1 1 18 18 VAL N N 15 122.09 0.07 . . . . . . 118 VAL NN . 6788 1 107 . 1 1 19 19 THR H H 1 8.22 0.02 . . . . . . 119 THR HN . 6788 1 108 . 1 1 19 19 THR HA H 1 4.23 0.02 . . . . . . 119 THR HA . 6788 1 109 . 1 1 19 19 THR C C 13 175.14 0.08 . . . . . . 119 THR C . 6788 1 110 . 1 1 19 19 THR CA C 13 62.91 0.08 . . . . . . 119 THR CA . 6788 1 111 . 1 1 19 19 THR CB C 13 69.57 0.08 . . . . . . 119 THR CB . 6788 1 112 . 1 1 19 19 THR N N 15 116.93 0.07 . . . . . . 119 THR NN . 6788 1 113 . 1 1 20 20 ASP H H 1 8.36 0.02 . . . . . . 120 ASP HN . 6788 1 114 . 1 1 20 20 ASP HA H 1 4.54 0.02 . . . . . . 120 ASP HA . 6788 1 115 . 1 1 20 20 ASP C C 13 177.27 0.08 . . . . . . 120 ASP C . 6788 1 116 . 1 1 20 20 ASP CA C 13 55.36 0.08 . . . . . . 120 ASP CA . 6788 1 117 . 1 1 20 20 ASP CB C 13 41.15 0.08 . . . . . . 120 ASP CB . 6788 1 118 . 1 1 20 20 ASP N N 15 122.58 0.07 . . . . . . 120 ASP NN . 6788 1 119 . 1 1 21 21 SER H H 1 8.36 0.02 . . . . . . 121 SER HN . 6788 1 120 . 1 1 21 21 SER HA H 1 4.23 0.02 . . . . . . 121 SER HA . 6788 1 121 . 1 1 21 21 SER C C 13 175.89 0.08 . . . . . . 121 SER C . 6788 1 122 . 1 1 21 21 SER CA C 13 60.24 0.08 . . . . . . 121 SER CA . 6788 1 123 . 1 1 21 21 SER CB C 13 63.87 0.08 . . . . . . 121 SER CB . 6788 1 124 . 1 1 21 21 SER N N 15 116.40 0.07 . . . . . . 121 SER NN . 6788 1 125 . 1 1 22 22 GLN H H 1 8.28 0.02 . . . . . . 122 GLN HN . 6788 1 126 . 1 1 22 22 GLN HA H 1 4.12 0.02 . . . . . . 122 GLN HA . 6788 1 127 . 1 1 22 22 GLN C C 13 177.30 0.08 . . . . . . 122 GLN C . 6788 1 128 . 1 1 22 22 GLN CA C 13 57.59 0.08 . . . . . . 122 GLN CA . 6788 1 129 . 1 1 22 22 GLN CB C 13 28.62 0.08 . . . . . . 122 GLN CB . 6788 1 130 . 1 1 22 22 GLN N N 15 121.72 0.07 . . . . . . 122 GLN NN . 6788 1 131 . 1 1 23 23 LYS H H 1 8.11 0.02 . . . . . . 123 LYS HN . 6788 1 132 . 1 1 23 23 LYS HA H 1 4.15 0.02 . . . . . . 123 LYS HA . 6788 1 133 . 1 1 23 23 LYS C C 13 177.76 0.08 . . . . . . 123 LYS C . 6788 1 134 . 1 1 23 23 LYS CA C 13 57.75 0.08 . . . . . . 123 LYS CA . 6788 1 135 . 1 1 23 23 LYS CB C 13 32.46 0.08 . . . . . . 123 LYS CB . 6788 1 136 . 1 1 23 23 LYS N N 15 120.68 0.07 . . . . . . 123 LYS NN . 6788 1 137 . 1 1 24 24 ARG H H 1 8.14 0.02 . . . . . . 124 ARG HN . 6788 1 138 . 1 1 24 24 ARG HA H 1 4.13 0.02 . . . . . . 124 ARG HA . 6788 1 139 . 1 1 24 24 ARG C C 13 177.24 0.08 . . . . . . 124 ARG C . 6788 1 140 . 1 1 24 24 ARG CA C 13 57.70 0.08 . . . . . . 124 ARG CA . 6788 1 141 . 1 1 24 24 ARG CB C 13 30.40 0.08 . . . . . . 124 ARG CB . 6788 1 142 . 1 1 24 24 ARG N N 15 120.05 0.07 . . . . . . 124 ARG NN . 6788 1 143 . 1 1 25 25 ARG H H 1 8.12 0.02 . . . . . . 125 ARG HN . 6788 1 144 . 1 1 25 25 ARG HA H 1 4.13 0.02 . . . . . . 125 ARG HA . 6788 1 145 . 1 1 25 25 ARG C C 13 177.42 0.08 . . . . . . 125 ARG C . 6788 1 146 . 1 1 25 25 ARG CA C 13 57.64 0.08 . . . . . . 125 ARG CA . 6788 1 147 . 1 1 25 25 ARG CB C 13 30.49 0.08 . . . . . . 125 ARG CB . 6788 1 148 . 1 1 25 25 ARG N N 15 120.44 0.07 . . . . . . 125 ARG NN . 6788 1 149 . 1 1 26 26 GLU H H 1 8.27 0.02 . . . . . . 126 GLU HN . 6788 1 150 . 1 1 26 26 GLU HA H 1 4.13 0.02 . . . . . . 126 GLU HA . 6788 1 151 . 1 1 26 26 GLU C C 13 177.52 0.08 . . . . . . 126 GLU C . 6788 1 152 . 1 1 26 26 GLU CA C 13 57.79 0.08 . . . . . . 126 GLU CA . 6788 1 153 . 1 1 26 26 GLU CB C 13 29.90 0.08 . . . . . . 126 GLU CB . 6788 1 154 . 1 1 26 26 GLU N N 15 121.32 0.07 . . . . . . 126 GLU NN . 6788 1 155 . 1 1 27 27 ILE H H 1 8.08 0.02 . . . . . . 127 ILE HN . 6788 1 156 . 1 1 27 27 ILE HA H 1 3.92 0.02 . . . . . . 127 ILE HA . 6788 1 157 . 1 1 27 27 ILE C C 13 177.45 0.08 . . . . . . 127 ILE C . 6788 1 158 . 1 1 27 27 ILE CA C 13 62.68 0.08 . . . . . . 127 ILE CA . 6788 1 159 . 1 1 27 27 ILE CB C 13 38.31 0.08 . . . . . . 127 ILE CB . 6788 1 160 . 1 1 27 27 ILE N N 15 121.23 0.07 . . . . . . 127 ILE NN . 6788 1 161 . 1 1 28 28 LEU H H 1 8.19 0.02 . . . . . . 128 LEU HN . 6788 1 162 . 1 1 28 28 LEU HA H 1 4.17 0.02 . . . . . . 128 LEU HA . 6788 1 163 . 1 1 28 28 LEU C C 13 177.94 0.08 . . . . . . 128 LEU C . 6788 1 164 . 1 1 28 28 LEU CA C 13 56.13 0.08 . . . . . . 128 LEU CA . 6788 1 165 . 1 1 28 28 LEU CB C 13 42.00 0.08 . . . . . . 128 LEU CB . 6788 1 166 . 1 1 28 28 LEU N N 15 123.62 0.07 . . . . . . 128 LEU NN . 6788 1 167 . 1 1 29 29 SER H H 1 8.03 0.02 . . . . . . 129 SER HN . 6788 1 168 . 1 1 29 29 SER HA H 1 4.15 0.02 . . . . . . 129 SER HA . 6788 1 169 . 1 1 29 29 SER C C 13 174.26 0.08 . . . . . . 129 SER C . 6788 1 170 . 1 1 29 29 SER CA C 13 58.96 0.08 . . . . . . 129 SER CA . 6788 1 171 . 1 1 29 29 SER CB C 13 63.65 0.08 . . . . . . 129 SER CB . 6788 1 172 . 1 1 29 29 SER N N 15 114.67 0.07 . . . . . . 129 SER NN . 6788 1 173 . 1 1 30 30 ARG H H 1 7.88 0.02 . . . . . . 130 ARG HN . 6788 1 174 . 1 1 30 30 ARG HA H 1 4.29 0.02 . . . . . . 130 ARG HA . 6788 1 175 . 1 1 30 30 ARG C C 13 176.26 0.08 . . . . . . 130 ARG C . 6788 1 176 . 1 1 30 30 ARG CA C 13 55.95 0.08 . . . . . . 130 ARG CA . 6788 1 177 . 1 1 30 30 ARG CB C 13 31.02 0.08 . . . . . . 130 ARG CB . 6788 1 178 . 1 1 30 30 ARG N N 15 121.72 0.07 . . . . . . 130 ARG NN . 6788 1 179 . 1 1 31 31 ARG H H 1 8.32 0.02 . . . . . . 131 ARG HN . 6788 1 180 . 1 1 31 31 ARG HA H 1 4.54 0.02 . . . . . . 131 ARG HA . 6788 1 181 . 1 1 31 31 ARG CA C 13 54.28 0.08 . . . . . . 131 ARG CA . 6788 1 182 . 1 1 31 31 ARG CB C 13 30.15 0.08 . . . . . . 131 ARG CB . 6788 1 183 . 1 1 31 31 ARG N N 15 123.76 0.07 . . . . . . 131 ARG NN . 6788 1 184 . 1 1 32 32 PRO HA H 1 4.33 0.02 . . . . . . 132 PRO HA . 6788 1 185 . 1 1 32 32 PRO C C 13 177.33 0.08 . . . . . . 132 PRO C . 6788 1 186 . 1 1 32 32 PRO CA C 13 64.11 0.08 . . . . . . 132 PRO CA . 6788 1 187 . 1 1 32 32 PRO CB C 13 31.96 0.08 . . . . . . 132 PRO CB . 6788 1 188 . 1 1 33 33 SEP H H 1 8.89 0.02 . . . . . . 133 SER HN . 6788 1 189 . 1 1 33 33 SEP HA H 1 4.33 0.02 . . . . . . 133 SER HA . 6788 1 190 . 1 1 33 33 SEP C C 13 174.78 0.08 . . . . . . 133 SER C . 6788 1 191 . 1 1 33 33 SEP CA C 13 58.09 0.08 . . . . . . 133 SER CA . 6788 1 192 . 1 1 33 33 SEP CB C 13 65.63 0.08 . . . . . . 133 SER CB . 6788 1 193 . 1 1 33 33 SEP N N 15 114.82 0.07 . . . . . . 133 SER NN . 6788 1 194 . 1 1 34 34 TYR H H 1 8.13 0.02 . . . . . . 134 TYR HN . 6788 1 195 . 1 1 34 34 TYR HA H 1 4.39 0.02 . . . . . . 134 TYR HA . 6788 1 196 . 1 1 34 34 TYR C C 13 175.85 0.08 . . . . . . 134 TYR C . 6788 1 197 . 1 1 34 34 TYR CA C 13 59.12 0.08 . . . . . . 134 TYR CA . 6788 1 198 . 1 1 34 34 TYR CB C 13 38.62 0.08 . . . . . . 134 TYR CB . 6788 1 199 . 1 1 34 34 TYR N N 15 123.10 0.07 . . . . . . 134 TYR NN . 6788 1 200 . 1 1 35 35 ARG H H 1 7.96 0.02 . . . . . . 135 ARG HN . 6788 1 201 . 1 1 35 35 ARG HA H 1 4.11 0.02 . . . . . . 135 ARG HA . 6788 1 202 . 1 1 35 35 ARG C C 13 175.79 0.08 . . . . . . 135 ARG C . 6788 1 203 . 1 1 35 35 ARG CA C 13 56.25 0.08 . . . . . . 135 ARG CA . 6788 1 204 . 1 1 35 35 ARG CB C 13 30.85 0.08 . . . . . . 135 ARG CB . 6788 1 205 . 1 1 35 35 ARG N N 15 122.58 0.07 . . . . . . 135 ARG NN . 6788 1 206 . 1 1 36 36 LYS H H 1 8.11 0.02 . . . . . . 136 LYS HN . 6788 1 207 . 1 1 36 36 LYS HA H 1 4.13 0.02 . . . . . . 136 LYS HA . 6788 1 208 . 1 1 36 36 LYS C C 13 176.58 0.08 . . . . . . 136 LYS C . 6788 1 209 . 1 1 36 36 LYS CA C 13 56.87 0.08 . . . . . . 136 LYS CA . 6788 1 210 . 1 1 36 36 LYS CB C 13 32.89 0.08 . . . . . . 136 LYS CB . 6788 1 211 . 1 1 36 36 LYS N N 15 122.05 0.07 . . . . . . 136 LYS NN . 6788 1 212 . 1 1 37 37 ILE H H 1 8.06 0.02 . . . . . . 137 ILE HN . 6788 1 213 . 1 1 37 37 ILE HA H 1 4.03 0.02 . . . . . . 137 ILE HA . 6788 1 214 . 1 1 37 37 ILE C C 13 176.39 0.08 . . . . . . 137 ILE C . 6788 1 215 . 1 1 37 37 ILE CA C 13 61.42 0.08 . . . . . . 137 ILE CA . 6788 1 216 . 1 1 37 37 ILE CB C 13 38.38 0.08 . . . . . . 137 ILE CB . 6788 1 217 . 1 1 37 37 ILE N N 15 122.24 0.07 . . . . . . 137 ILE NN . 6788 1 218 . 1 1 38 38 LEU H H 1 8.25 0.02 . . . . . . 138 LEU HN . 6788 1 219 . 1 1 38 38 LEU HA H 1 4.29 0.02 . . . . . . 138 LEU HA . 6788 1 220 . 1 1 38 38 LEU C C 13 177.14 0.08 . . . . . . 138 LEU C . 6788 1 221 . 1 1 38 38 LEU CA C 13 55.31 0.08 . . . . . . 138 LEU CA . 6788 1 222 . 1 1 38 38 LEU CB C 13 42.25 0.08 . . . . . . 138 LEU CB . 6788 1 223 . 1 1 38 38 LEU N N 15 125.39 0.07 . . . . . . 138 LEU NN . 6788 1 224 . 1 1 39 39 ASN H H 1 8.36 0.02 . . . . . . 139 ASN HN . 6788 1 225 . 1 1 39 39 ASN HA H 1 4.62 0.02 . . . . . . 139 ASN HA . 6788 1 226 . 1 1 39 39 ASN C C 13 174.88 0.08 . . . . . . 139 ASN C . 6788 1 227 . 1 1 39 39 ASN CA C 13 53.44 0.08 . . . . . . 139 ASN CA . 6788 1 228 . 1 1 39 39 ASN CB C 13 38.99 0.08 . . . . . . 139 ASN CB . 6788 1 229 . 1 1 39 39 ASN N N 15 119.12 0.07 . . . . . . 139 ASN NN . 6788 1 230 . 1 1 40 40 ASP H H 1 8.30 0.02 . . . . . . 140 ASP HN . 6788 1 231 . 1 1 40 40 ASP HA H 1 4.54 0.02 . . . . . . 140 ASP HA . 6788 1 232 . 1 1 40 40 ASP C C 13 176.45 0.08 . . . . . . 140 ASP C . 6788 1 233 . 1 1 40 40 ASP CA C 13 54.50 0.08 . . . . . . 140 ASP CA . 6788 1 234 . 1 1 40 40 ASP CB C 13 41.03 0.08 . . . . . . 140 ASP CB . 6788 1 235 . 1 1 40 40 ASP N N 15 120.47 0.07 . . . . . . 140 ASP NN . 6788 1 236 . 1 1 41 41 LEU H H 1 8.25 0.02 . . . . . . 141 LEU HN . 6788 1 237 . 1 1 41 41 LEU HA H 1 4.33 0.02 . . . . . . 141 LEU HA . 6788 1 238 . 1 1 41 41 LEU C C 13 177.83 0.08 . . . . . . 141 LEU C . 6788 1 239 . 1 1 41 41 LEU CA C 13 55.39 0.08 . . . . . . 141 LEU CA . 6788 1 240 . 1 1 41 41 LEU CB C 13 42.00 0.08 . . . . . . 141 LEU CB . 6788 1 241 . 1 1 41 41 LEU N N 15 122.31 0.07 . . . . . . 141 LEU NN . 6788 1 242 . 1 1 42 42 SER H H 1 8.36 0.02 . . . . . . 142 SER HN . 6788 1 243 . 1 1 42 42 SER HA H 1 4.41 0.02 . . . . . . 142 SER HA . 6788 1 244 . 1 1 42 42 SER C C 13 174.87 0.08 . . . . . . 142 SER C . 6788 1 245 . 1 1 42 42 SER CA C 13 58.84 0.08 . . . . . . 142 SER CA . 6788 1 246 . 1 1 42 42 SER CB C 13 63.90 0.08 . . . . . . 142 SER CB . 6788 1 247 . 1 1 42 42 SER N N 15 116.19 0.07 . . . . . . 142 SER NN . 6788 1 248 . 1 1 43 43 SER H H 1 8.31 0.02 . . . . . . 143 SER HN . 6788 1 249 . 1 1 43 43 SER HA H 1 4.43 0.02 . . . . . . 143 SER HA . 6788 1 250 . 1 1 43 43 SER C C 13 174.92 0.08 . . . . . . 143 SER C . 6788 1 251 . 1 1 43 43 SER CA C 13 58.49 0.08 . . . . . . 143 SER CA . 6788 1 252 . 1 1 43 43 SER CB C 13 63.97 0.08 . . . . . . 143 SER CB . 6788 1 253 . 1 1 43 43 SER N N 15 117.49 0.07 . . . . . . 143 SER NN . 6788 1 254 . 1 1 44 44 ASP H H 1 8.28 0.02 . . . . . . 144 ASP HN . 6788 1 255 . 1 1 44 44 ASP HA H 1 4.58 0.02 . . . . . . 144 ASP HA . 6788 1 256 . 1 1 44 44 ASP C C 13 175.52 0.08 . . . . . . 144 ASP C . 6788 1 257 . 1 1 44 44 ASP CA C 13 54.21 0.08 . . . . . . 144 ASP CA . 6788 1 258 . 1 1 44 44 ASP CB C 13 41.16 0.08 . . . . . . 144 ASP CB . 6788 1 259 . 1 1 44 44 ASP N N 15 121.96 0.07 . . . . . . 144 ASP NN . 6788 1 260 . 1 1 45 45 ALA H H 1 8.13 0.02 . . . . . . 145 ALA HN . 6788 1 261 . 1 1 45 45 ALA HA H 1 4.55 0.02 . . . . . . 145 ALA HA . 6788 1 262 . 1 1 45 45 ALA C C 13 175.34 0.08 . . . . . . 145 ALA C . 6788 1 263 . 1 1 45 45 ALA CA C 13 50.63 0.08 . . . . . . 145 ALA CA . 6788 1 264 . 1 1 45 45 ALA CB C 13 18.32 0.08 . . . . . . 145 ALA CB . 6788 1 265 . 1 1 45 45 ALA N N 15 125.10 0.07 . . . . . . 145 ALA NN . 6788 1 266 . 1 1 46 46 PRO HA H 1 4.39 0.02 . . . . . . 146 PRO HA . 6788 1 267 . 1 1 46 46 PRO C C 13 177.70 0.08 . . . . . . 146 PRO C . 6788 1 268 . 1 1 46 46 PRO CA C 13 63.36 0.08 . . . . . . 146 PRO CA . 6788 1 269 . 1 1 46 46 PRO CB C 13 32.11 0.08 . . . . . . 146 PRO CB . 6788 1 270 . 1 1 47 47 GLY H H 1 8.49 0.02 . . . . . . 147 GLY HN . 6788 1 271 . 1 1 47 47 GLY HA2 H 1 3.92 0.02 . . . . . . 147 GLY HA+ . 6788 1 272 . 1 1 47 47 GLY HA3 H 1 3.86 0.02 . . . . . . 147 GLY HA- . 6788 1 273 . 1 1 47 47 GLY C C 13 173.83 0.08 . . . . . . 147 GLY C . 6788 1 274 . 1 1 47 47 GLY CA C 13 45.14 0.08 . . . . . . 147 GLY CA . 6788 1 275 . 1 1 47 47 GLY N N 15 109.14 0.07 . . . . . . 147 GLY NN . 6788 1 276 . 1 1 48 48 VAL H H 1 7.95 0.02 . . . . . . 148 VAL HN . 6788 1 277 . 1 1 48 48 VAL HA H 1 4.40 0.02 . . . . . . 148 VAL HA . 6788 1 278 . 1 1 48 48 VAL C C 13 174.48 0.08 . . . . . . 148 VAL C . 6788 1 279 . 1 1 48 48 VAL CA C 13 59.90 0.08 . . . . . . 148 VAL CA . 6788 1 280 . 1 1 48 48 VAL CB C 13 32.62 0.08 . . . . . . 148 VAL CB . 6788 1 281 . 1 1 48 48 VAL N N 15 120.94 0.07 . . . . . . 148 VAL NN . 6788 1 282 . 1 1 49 49 PRO HA H 1 4.36 0.02 . . . . . . 149 PRO HA . 6788 1 283 . 1 1 49 49 PRO C C 13 176.60 0.08 . . . . . . 149 PRO C . 6788 1 284 . 1 1 49 49 PRO CA C 13 63.23 0.08 . . . . . . 149 PRO CA . 6788 1 285 . 1 1 50 50 ARG H H 1 8.50 0.02 . . . . . . 150 ARG HN . 6788 1 286 . 1 1 50 50 ARG HA H 1 4.31 0.02 . . . . . . 150 ARG HA . 6788 1 287 . 1 1 50 50 ARG C C 13 176.33 0.08 . . . . . . 150 ARG C . 6788 1 288 . 1 1 50 50 ARG CA C 13 55.90 0.08 . . . . . . 150 ARG CA . 6788 1 289 . 1 1 50 50 ARG CB C 13 31.06 0.08 . . . . . . 150 ARG CB . 6788 1 290 . 1 1 50 50 ARG N N 15 122.26 0.07 . . . . . . 150 ARG NN . 6788 1 291 . 1 1 51 51 ILE H H 1 8.37 0.02 . . . . . . 151 ILE HN . 6788 1 292 . 1 1 51 51 ILE HA H 1 4.13 0.02 . . . . . . 151 ILE HA . 6788 1 293 . 1 1 51 51 ILE C C 13 176.24 0.08 . . . . . . 151 ILE C . 6788 1 294 . 1 1 51 51 ILE CA C 13 61.18 0.08 . . . . . . 151 ILE CA . 6788 1 295 . 1 1 51 51 ILE CB C 13 38.63 0.08 . . . . . . 151 ILE CB . 6788 1 296 . 1 1 51 51 ILE N N 15 123.48 0.07 . . . . . . 151 ILE NN . 6788 1 297 . 1 1 52 52 GLU H H 1 8.60 0.02 . . . . . . 152 GLU HN . 6788 1 298 . 1 1 52 52 GLU HA H 1 4.27 0.02 . . . . . . 152 GLU HA . 6788 1 299 . 1 1 52 52 GLU C C 13 176.27 0.08 . . . . . . 152 GLU C . 6788 1 300 . 1 1 52 52 GLU CA C 13 56.40 0.08 . . . . . . 152 GLU CA . 6788 1 301 . 1 1 52 52 GLU CB C 13 30.31 0.08 . . . . . . 152 GLU CB . 6788 1 302 . 1 1 52 52 GLU N N 15 125.30 0.07 . . . . . . 152 GLU NN . 6788 1 303 . 1 1 53 53 GLU H H 1 8.47 0.02 . . . . . . 153 GLU HN . 6788 1 304 . 1 1 53 53 GLU HA H 1 4.24 0.02 . . . . . . 153 GLU HA . 6788 1 305 . 1 1 53 53 GLU C C 13 176.33 0.08 . . . . . . 153 GLU C . 6788 1 306 . 1 1 53 53 GLU CA C 13 56.48 0.08 . . . . . . 153 GLU CA . 6788 1 307 . 1 1 53 53 GLU CB C 13 30.60 0.08 . . . . . . 153 GLU CB . 6788 1 308 . 1 1 53 53 GLU N N 15 122.31 0.07 . . . . . . 153 GLU NN . 6788 1 309 . 1 1 54 54 GLU H H 1 8.51 0.02 . . . . . . 154 GLU HN . 6788 1 310 . 1 1 54 54 GLU HA H 1 4.23 0.02 . . . . . . 154 GLU HA . 6788 1 311 . 1 1 54 54 GLU C C 13 176.27 0.08 . . . . . . 154 GLU C . 6788 1 312 . 1 1 54 54 GLU CA C 13 56.49 0.08 . . . . . . 154 GLU CA . 6788 1 313 . 1 1 54 54 GLU CB C 13 30.38 0.08 . . . . . . 154 GLU CB . 6788 1 314 . 1 1 54 54 GLU N N 15 122.68 0.07 . . . . . . 154 GLU NN . 6788 1 315 . 1 1 55 55 LYS H H 1 8.47 0.02 . . . . . . 155 LYS HN . 6788 1 316 . 1 1 55 55 LYS HA H 1 4.37 0.02 . . . . . . 155 LYS HA . 6788 1 317 . 1 1 55 55 LYS C C 13 176.51 0.08 . . . . . . 155 LYS C . 6788 1 318 . 1 1 55 55 LYS CA C 13 56.01 0.08 . . . . . . 155 LYS CA . 6788 1 319 . 1 1 55 55 LYS CB C 13 33.39 0.08 . . . . . . 155 LYS CB . 6788 1 320 . 1 1 55 55 LYS N N 15 123.49 0.07 . . . . . . 155 LYS NN . 6788 1 321 . 1 1 56 56 SER H H 1 8.57 0.02 . . . . . . 156 SER HN . 6788 1 322 . 1 1 56 56 SER HA H 1 4.44 0.02 . . . . . . 156 SER HA . 6788 1 323 . 1 1 56 56 SER C C 13 174.76 0.08 . . . . . . 156 SER C . 6788 1 324 . 1 1 56 56 SER CA C 13 58.26 0.08 . . . . . . 156 SER CA . 6788 1 325 . 1 1 56 56 SER CB C 13 64.02 0.08 . . . . . . 156 SER CB . 6788 1 326 . 1 1 56 56 SER N N 15 118.36 0.07 . . . . . . 156 SER NN . 6788 1 327 . 1 1 57 57 GLU H H 1 8.63 0.02 . . . . . . 157 GLU HN . 6788 1 328 . 1 1 57 57 GLU HA H 1 4.29 0.02 . . . . . . 157 GLU HA . 6788 1 329 . 1 1 57 57 GLU C C 13 176.51 0.08 . . . . . . 157 GLU C . 6788 1 330 . 1 1 57 57 GLU CA C 13 56.63 0.08 . . . . . . 157 GLU CA . 6788 1 331 . 1 1 57 57 GLU CB C 13 30.33 0.08 . . . . . . 157 GLU CB . 6788 1 332 . 1 1 57 57 GLU N N 15 123.04 0.07 . . . . . . 157 GLU NN . 6788 1 333 . 1 1 58 58 GLU H H 1 8.45 0.02 . . . . . . 158 GLU HN . 6788 1 334 . 1 1 58 58 GLU HA H 1 4.27 0.02 . . . . . . 158 GLU HA . 6788 1 335 . 1 1 58 58 GLU C C 13 176.39 0.08 . . . . . . 158 GLU C . 6788 1 336 . 1 1 58 58 GLU CA C 13 56.49 0.08 . . . . . . 158 GLU CA . 6788 1 337 . 1 1 58 58 GLU CB C 13 30.49 0.08 . . . . . . 158 GLU CB . 6788 1 338 . 1 1 58 58 GLU N N 15 121.32 0.07 . . . . . . 158 GLU NN . 6788 1 339 . 1 1 59 59 GLU H H 1 8.46 0.02 . . . . . . 159 GLU HN . 6788 1 340 . 1 1 59 59 GLU HA H 1 4.33 0.02 . . . . . . 159 GLU HA . 6788 1 341 . 1 1 59 59 GLU C C 13 175.90 0.08 . . . . . . 159 GLU C . 6788 1 342 . 1 1 59 59 GLU CA C 13 56.58 0.08 . . . . . . 159 GLU CA . 6788 1 343 . 1 1 59 59 GLU CB C 13 30.50 0.08 . . . . . . 159 GLU CB . 6788 1 344 . 1 1 59 59 GLU N N 15 122.64 0.07 . . . . . . 159 GLU NN . 6788 1 345 . 1 1 60 60 THR H H 1 7.90 0.02 . . . . . . 160 THR HN . 6788 1 346 . 1 1 60 60 THR HA H 1 4.11 0.02 . . . . . . 160 THR HA . 6788 1 347 . 1 1 60 60 THR C C 13 179.32 0.08 . . . . . . 160 THR C . 6788 1 348 . 1 1 60 60 THR CA C 13 63.36 0.08 . . . . . . 160 THR CA . 6788 1 349 . 1 1 60 60 THR CB C 13 70.86 0.08 . . . . . . 160 THR CB . 6788 1 350 . 1 1 60 60 THR N N 15 120.76 0.07 . . . . . . 160 THR NN . 6788 1 stop_ save_